pax_global_header00006660000000000000000000000064147262774260014533gustar00rootroot0000000000000052 comment=2cdbf1331eb9f0e8265f4ca048cedb125f3e38f9 dbcsr-2.8.0/000077500000000000000000000000001472627742600126375ustar00rootroot00000000000000dbcsr-2.8.0/.ccls000066400000000000000000000000501472627742600135570ustar00rootroot00000000000000clang %c -std=c17 %cpp -std=c++17 -Isrc/dbcsr-2.8.0/.ci/000077500000000000000000000000001472627742600133105ustar00rootroot00000000000000dbcsr-2.8.0/.ci/daint.cscs.ch/000077500000000000000000000000001472627742600157325ustar00rootroot00000000000000dbcsr-2.8.0/.ci/daint.cscs.ch/Jenkinsfile.off000066400000000000000000000117001472627742600206660ustar00rootroot00000000000000pipeline { agent any stages { // stage("prepare") { // environment { // s3_access_key = credentials('swift-s3-access-key') // s3_secret_key = credentials('swift-s3-secret-key') // } // steps { // // create a new "directory" on the S3 storage for the current test outputs // sh """ // bucket=dbcsr-artifacts // host=object.cscs.ch // // resource="/\${bucket}/logs/build-${env.BUILD_NUMBER}/" // content_type="application/directory" // date=`date -R` // _signature="PUT\\n\\n\${content_type}\\n\${date}\\n\${resource}" // signature=`echo -en \${_signature} | openssl sha1 -hmac \${s3_secret_key} -binary | base64` // // curl --fail -v -X PUT \ // -H "Host: \$host" \ // -H "Date: \${date}" \ // -H "Content-Length: 0" \ // -H "Content-Type: \${content_type}" \ // -H "Authorization: AWS \${s3_access_key}:\${signature}" \ // https://\$host\${resource} // """ // } // } stage("build and test") { parallel { stage("CRAY") { stages { stage('build') { steps { run_batch("0:30:00", "cray", "build") } } // stage('test') { // steps { // run_batch("1:00:00", "cray", "test") // } // } } } stage("GNU") { stages { stage('build') { steps { run_batch("0:15:00", "gnu", "build") } } stage('test') { steps { run_batch("1:00:00", "gnu", "test") } } } } stage("OpenCL") { stages { stage('build') { steps { run_batch("0:15:00", "ocl", "build") } } stage('test') { steps { run_batch("1:00:00", "ocl", "test") } } } } stage("Intel") { stages { stage('build') { steps { run_batch("0:30:00", "intel", "build") } } stage('test') { steps { run_batch("1:00:00", "intel", "test") } } } } } } } } def run_batch(timelimit, environment, task) { def (account, basename) = env.JOB_NAME.split('/') def sbatch_script = ".ci/daint.cscs.ch/${environment}.${task}.sh" def sbatch_out = "sbatch.${env.BUILD_TAG}.${environment}.${task}.out" // avoid using the shell for variable expansion to // get the final command displayed in Jenkins try { sh """ sbatch --wait \ --time="${timelimit}" \ --account="${account}" \ --job-name="${basename}.${environment}.${task}" \ --output="${sbatch_out}" \ ${sbatch_script} """ } finally { echo readFile("${sbatch_out}") // withCredentials([string(credentialsId: 'swift-s3-access-key', variable: 's3_access_key'), string(credentialsId: 'swift-s3-secret-key', variable: 's3_secret_key')]) { // sh """ // bucket=dbcsr-artifacts // host=object.cscs.ch // // resource="/\${bucket}/logs/build-${env.BUILD_NUMBER}/${environment}.${task}.out" // content_type="text/plain" // date=`date -R` // _signature="PUT\\n\\n\${content_type}\\n\${date}\\n\${resource}" // signature=`echo -en \${_signature} | openssl sha1 -hmac \${s3_secret_key} -binary | base64` // // curl --fail -v -X PUT -T "${sbatch_out}" \ // -H "Host: \$host" \ // -H "Date: \${date}" \ // -H "Content-Type: \${content_type}" \ // -H "Authorization: AWS \${s3_access_key}:\${signature}" \ // https://\$host\${resource} // """ // } } } // vim: set filetype=groovy ts=4 sw=4 tw=0 : dbcsr-2.8.0/.ci/daint.cscs.ch/cray.build.sh000077500000000000000000000035741472627742600203360ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="mc" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.cray" chmod 0775 "${SCRATCH}/${BUILD_TAG}.cray" cd "${SCRATCH}/${BUILD_TAG}.cray" cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DUSE_ACCEL=cuda \ -DWITH_GPU=P100 \ -DBLAS_FOUND=ON -DBLAS_LIBRARIES="-lsci_cray_mpi_mp" \ -DLAPACK_FOUND=ON -DLAPACK_LIBRARIES="-lsci_cray_mpi_mp" \ -DMPIEXEC_EXECUTABLE="$(command -v srun)" \ -DMPIEXEC_PREFLAGS="-u" \ -DTEST_MPI_RANKS="${SLURM_NTASKS}" \ -DTEST_OMP_THREADS="${SLURM_CPUS_PER_TASK}" \ "${WORKSPACE}" |& tee -a "${STAGE_NAME}.out" make VERBOSE=1 -j |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/cray.test.sh000077500000000000000000000033261472627742600202110ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="gpu" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.cray" chmod 0775 "${SCRATCH}/${BUILD_TAG}.cray" cd "${SCRATCH}/${BUILD_TAG}.cray" export CRAY_CUDA_MPS=1 # enable the CUDA proxy for MPI+CUDA export OMP_PROC_BIND=TRUE # set thread affinity # OMP_NUM_THREADS is set by cmake # document the current environment env |& tee -a "${STAGE_NAME}.out" ulimit -s 256000 env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 1200" |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/gnu.build.sh000077500000000000000000000036451472627742600201700ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="mc" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module swap PrgEnv-cray PrgEnv-gnu module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.gnu" chmod 0775 "${SCRATCH}/${BUILD_TAG}.gnu" cd "${SCRATCH}/${BUILD_TAG}.gnu" cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DCMAKE_CROSSCOMPILING_EMULATOR="" \ -DUSE_ACCEL=cuda \ -DWITH_GPU=P100 \ -DBLAS_FOUND=ON -DBLAS_LIBRARIES="-lsci_gnu_mpi_mp" \ -DLAPACK_FOUND=ON -DLAPACK_LIBRARIES="-lsci_gnu_mpi_mp" \ -DMPIEXEC_EXECUTABLE="$(command -v srun)" \ -DTEST_MPI_RANKS="${SLURM_NTASKS}" \ -DTEST_OMP_THREADS="${SLURM_CPUS_PER_TASK}" \ "${WORKSPACE}" |& tee -a "${STAGE_NAME}.out" make VERBOSE=1 -j |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/gnu.test.sh000077500000000000000000000033451472627742600200450ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="gpu" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module swap PrgEnv-cray PrgEnv-gnu module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.gnu" chmod 0775 "${SCRATCH}/${BUILD_TAG}.gnu" cd "${SCRATCH}/${BUILD_TAG}.gnu" export CRAY_CUDA_MPS=1 # enable the CUDA proxy for MPI+CUDA export OMP_PROC_BIND=TRUE # set thread affinity # OMP_NUM_THREADS is set by cmake # document the current environment env |& tee -a "${STAGE_NAME}.out" env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 1200" |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/intel.build.sh000077500000000000000000000036101472627742600205020ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="mc" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module swap PrgEnv-cray PrgEnv-intel module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.intel" chmod 0775 "${SCRATCH}/${BUILD_TAG}.intel" cd "${SCRATCH}/${BUILD_TAG}.intel" cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DUSE_ACCEL=cuda \ -DWITH_GPU=P100 \ -DBLAS_FOUND=ON -DBLAS_LIBRARIES="-lsci_intel_mpi_mp" \ -DLAPACK_FOUND=ON -DLAPACK_LIBRARIES="-lsci_intel_mpi_mp" \ -DMPIEXEC_EXECUTABLE="$(command -v srun)" \ -DTEST_MPI_RANKS="${SLURM_NTASKS}" \ -DTEST_OMP_THREADS="${SLURM_CPUS_PER_TASK}" \ "${WORKSPACE}" |& tee -a "${STAGE_NAME}.out" make VERBOSE=1 -j |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/intel.test.sh000077500000000000000000000033551472627742600203700ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="gpu" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --cpus-per-task=3 #SBATCH --hint=nomultithread set -o errexit set -o nounset set -o pipefail module swap PrgEnv-cray PrgEnv-intel module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc module list export PATH=/project/cray/alazzaro/cmake/bin:$PATH set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.intel" chmod 0775 "${SCRATCH}/${BUILD_TAG}.intel" cd "${SCRATCH}/${BUILD_TAG}.intel" export CRAY_CUDA_MPS=1 # enable the CUDA proxy for MPI+CUDA export OMP_PROC_BIND=TRUE # set thread affinity # OMP_NUM_THREADS is set by cmake # document the current environment env |& tee -a "${STAGE_NAME}.out" env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 1200" |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/ocl.build.sh000077500000000000000000000050601472627742600201450ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="mc" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task=12 #SBATCH --hint=nomultithread #set -o nounset set -o errexit set -o pipefail source /opt/intel/oneapi/mkl/latest/env/vars.sh module swap PrgEnv-cray PrgEnv-gnu module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc cray-libsci module list export PATH=/project/cray/alazzaro/cmake/bin:${PATH} # Checkout and build LIBXSMM if [ ! -d "${HOME}/libxsmm" ]; then cd "${HOME}" git clone https://github.com/libxsmm/libxsmm.git fi cd "${HOME}/libxsmm" git fetch git checkout 488aa88f2a9825e9f92a0cfc773c1aedf019f88a make -j cd .. set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.ocl" chmod 0775 "${SCRATCH}/${BUILD_TAG}.ocl" cd "${SCRATCH}/${BUILD_TAG}.ocl" # CMake (older): find OpenCL implementation #export NVSDKCOMPUTE_ROOT=${CUDATOOLKIT_HOME} # CMake: find LIBXSMM (pkg-config) export PKG_CONFIG_PATH=${HOME}/libxsmm/lib:${PKG_CONFIG_PATH} #BLAS="-DBLAS_FOUND=ON -DBLAS_LIBRARIES='-lsci_gnu_mpi_mp' -DLAPACK_FOUND=ON -DLAPACK_LIBRARIES='-lsci_gnu_mpi_mp'" BLAS="-DBLA_VENDOR=Intel10_64lp" #LIBXSMM=libxsmm-shared LIBXSMM=libxsmm cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DCMAKE_CROSSCOMPILING_EMULATOR="" \ -DUSE_ACCEL=opencl -DWITH_GPU=P100 \ -DUSE_SMM=${LIBXSMM} ${BLAS} \ -DOpenCL_LIBRARY="${CUDATOOLKIT_HOME}/lib64/libOpenCL.so" \ -DMPIEXEC_EXECUTABLE="$(command -v srun)" \ -DTEST_MPI_RANKS="${SLURM_NTASKS}" \ -DTEST_OMP_THREADS="${SLURM_CPUS_PER_TASK}" \ "${WORKSPACE}" |& tee -a "${STAGE_NAME}.out" make VERBOSE=1 -j |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.ci/daint.cscs.ch/ocl.test.sh000077500000000000000000000035511472627742600200300ustar00rootroot00000000000000#!/bin/bash -l #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### #SBATCH --export=ALL #SBATCH --constraint="gpu" #SBATCH --partition="cscsci" #SBATCH --nodes=1 #SBATCH --ntasks-per-node=1 #SBATCH --hint=nomultithread #set -o nounset set -o errexit set -o pipefail source /opt/intel/oneapi/mkl/latest/env/vars.sh module swap PrgEnv-cray PrgEnv-gnu module load daint-gpu cudatoolkit cdt-cuda module unload cray-libsci_acc cray-libsci module list export PATH=/project/cray/alazzaro/cmake/bin:${PATH} set -o xtrace # do not set earlier to avoid noise from module umask 0002 # make sure group members can access the data mkdir -p "${SCRATCH}/${BUILD_TAG}.ocl" chmod 0775 "${SCRATCH}/${BUILD_TAG}.ocl" cd "${SCRATCH}/${BUILD_TAG}.ocl" export LD_LIBRARY_PATH=${HOME}/libxsmm/lib:${LD_LIBRARY_PATH} export OMP_PROC_BIND=TRUE # set thread affinity # OMP_NUM_THREADS is set by cmake # use default parameters (omit loading tuned parameters) #export OPENCL_LIBSMM_SMM_PARAMS=0 # document the current environment env |& tee -a "${STAGE_NAME}.out" env CTEST_OUTPUT_ON_FAILURE=1 make test ARGS="--timeout 1200" |& tee -a "${STAGE_NAME}.out" dbcsr-2.8.0/.clang-format000066400000000000000000000012721472627742600152140ustar00rootroot00000000000000--- AlignAfterOpenBracket: DontAlign AlignEscapedNewlines: DontAlign AlignTrailingComments: false AllowShortCaseLabelsOnASingleLine: true AllowShortIfStatementsOnASingleLine: AllIfsAndElse AllowShortLoopsOnASingleLine: true BraceWrapping: AfterControlStatement: MultiLine BeforeCatch: true BeforeElse: true BreakBeforeBraces: Custom ColumnLimit: 132 ConstructorInitializerIndentWidth: 0 ContinuationIndentWidth: 2 IndentCaseLabels: true IndentPPDirectives: AfterHash IndentWidth: 2 KeepEmptyLinesAtTheStartOfBlocks: false MaxEmptyLinesToKeep: 2 PenaltyBreakAssignment: 50 PointerAlignment: Left ReflowComments: false SortIncludes: false SpaceAfterTemplateKeyword: false UseTab: Never ... dbcsr-2.8.0/.cmake-format.py000066400000000000000000000001201472627742600156260ustar00rootroot00000000000000# flake8: noqa with section("format"): separate_ctrl_name_with_space = True dbcsr-2.8.0/.codecov.yml000066400000000000000000000001561472627742600150640ustar00rootroot00000000000000coverage: precision: 1 round: down range: 60..100 comment: require_changes: true after_n_builds: 12 dbcsr-2.8.0/.fortls000066400000000000000000000000351472627742600141470ustar00rootroot00000000000000{ "excl_paths": ["build"] }dbcsr-2.8.0/.git-blame-ignore-revs000066400000000000000000000013431472627742600167400ustar00rootroot00000000000000# git commit hashes with whitespace/reformatting changes only # Make git-blame use this file by running: # git config blame.ignoreRevsFile .git-blame-ignore-revs 21f91d84e3cda3eaf838a3b510077c9e01c8aeb8 fcfa8ae3551ae0d3517db59cbc3ebaea0dccc967 53891420300f402fd70afcbfb00e1b21024040d3 e948f9db58989f081fa0b4e4e4236e06b5566364 972f09eb17c021c4970ddbd08596869b43e88a33 8e647643ad149d2b886c74db1d50376066d65483 8ebeab6fd522ec54e89ab7c6dd14bae36efc8d67 3169190d69019d1221b1fee92e35d2501479f403 df7ea8fb053b17a0bb6f9c3b243652395cf9dbe7 224479c43e58305d2da2f41eff727baca5ef72c8 f4d6abdf94381392a496e736c8684f06664bd9e5 e8e1fe118ce19e6e6942405baeae2f96dbd620cb fa1838a1e4ae03b87c3c1e4b37ba4dc2b97d75ae 65f3f47c78c51548bb84332f239b79e6c0094d6f dbcsr-2.8.0/.pre-commit-config.yaml000066400000000000000000000036011472627742600171200ustar00rootroot00000000000000default_language_version: python: python3 exclude: '^tools/(build_utils/fypp)' fail_fast: false minimum_pre_commit_version: 3.2.0 repos: - repo: https://github.com/astral-sh/ruff-pre-commit rev: 'v0.8.2' hooks: - id: ruff args: [ --fix, --exit-non-zero-on-fix ] exclude: >- (?x)^( .cp2k/.*| )$ - repo: https://github.com/psf/black rev: 24.10.0 hooks: - id: black name: Reformat Python files with the black code formatter files: '^.*(/PACKAGE)|(\.py)$' - repo: https://github.com/pre-commit/pre-commit-hooks rev: v5.0.0 hooks: - id: check-ast - id: check-yaml - id: check-symlinks - id: trailing-whitespace - repo: https://github.com/fortran-lang/fprettify rev: v0.3.7 hooks: - id: fprettify - repo: https://github.com/cheshirekow/cmake-format-precommit rev: v0.6.13 hooks: - id: cmake-format exclude: >- (?x)^( cmake/(CheckFortranSourceRuns|CompilerConfiguration|Find(BLAS|LAPACK)|GetGitRevisionDescription).cmake| )$ - repo: local hooks: - id: check-header name: check file headers entry: ./.pre-commit/check_header.py --verbose language: script types: [text] exclude: >- (?x)^( tools/.*| .cp2k/.*| .cmake-format.py| src/acc/hip/dbcsr_hip_profiling.F| )$ - id: check-doxygen-tags name: no doxygen tags present entry: '^\s*!>' language: pygrep types: [text] - id: clang-format-fypp name: clang-format-fypp description: Format files with ClangFormat, ignore FYPP directives. entry: ./.pre-commit/clang-format-fypp.sh language: python files: \.(c|cc|cxx|cpp|cl|frag|glsl|h|hpp|hxx|ih|ispc|ipp|java|js|m|mm|proto|textproto|vert)$ args: ['-i', '-fallback-style=none', '--style=file'] # specify version since clang-format is not stable version-to-version additional_dependencies: ['clang-format~=19.1.0'] dbcsr-2.8.0/.pre-commit/000077500000000000000000000000001472627742600147715ustar00rootroot00000000000000dbcsr-2.8.0/.pre-commit/check_header.py000077500000000000000000000075511472627742600177430ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import argparse import re import mmap import sys import pathlib from collections import defaultdict from os import path, listdir from contextlib import contextmanager TYPES = { "c_cpp": [".c", ".h", ".cc", ".hh", ".cxx", ".hxx", ".cpp", ".hpp", ".cu", ".cl"], "fortran": [".F", ".f", ".f90", ".f03"], "script": [".py", ".sh"], "fypp": [".fypp"], } # max number of lines allowed between header and top of file ALLOWED_LINES = 5 # some assumed max line length to terminate early for large files MAX_LINE_LENGTH = 128 @contextmanager def mmap_open(name, mode="r"): access = mmap.ACCESS_READ if mode == "r" else mmap.ACCESS_WRITE with open(name, mode + "b") as fhandle: fmapped = mmap.mmap(fhandle.fileno(), 0, access=access) yield fmapped fmapped.close() def check_header(header_dir, files, verbose=False): retval = 0 header_re = defaultdict(list) header_len = defaultdict(list) for headerfile in listdir(header_dir): headertype = pathlib.Path(headerfile).stem if headertype in TYPES: with open(path.join(header_dir, headerfile), "rb") as fhandle: header_content = fhandle.read() header_re[headertype].append(re.compile(re.escape(header_content))) header_len[headertype].append(len(header_content)) else: print("no matching headerfile to file extensions") sys.exit(1) ext_map = {e: t for t, exts in TYPES.items() for e in exts} for fpath in files: _, fext = path.splitext(fpath) if fext not in ext_map: if verbose: print("? {} ... unknown file type, ignoring".format(fpath)) continue with mmap_open(fpath) as fmapped: header_type = ext_map[fext] for h_re, h_len in zip(header_re[header_type], header_len[header_type]): match = h_re.search(fmapped, 0, ALLOWED_LINES * MAX_LINE_LENGTH + h_len) if match: break if not match: print("✗ {} ... required header not found".format(fpath)) retval = 1 continue lines_above = fmapped[0 : match.start()].splitlines() if len(lines_above) > ALLOWED_LINES: print( "✗ {} ... header not within first {} lines".format( fpath, ALLOWED_LINES ) ) retval = 1 continue if verbose: print("✓ {}".format(fpath)) sys.exit(retval) if __name__ == "__main__": parser = argparse.ArgumentParser(description="Check files for header presence") parser.add_argument( "files", metavar="FILE", type=str, nargs="+", help="files to check" ) parser.add_argument("--verbose", "-v", action="store_true", default=False) args = parser.parse_args() header_dir = path.join(path.dirname(path.abspath(__file__)), "headers") check_header(header_dir, args.files, args.verbose) dbcsr-2.8.0/.pre-commit/clang-format-fypp.sh000077500000000000000000000030111472627742600206510ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### # clang-format change FYPP directives, need to revert the changes. function sed_darwin() { sed -i "" "$@" } function sed_linux() { sed -i "$@" } function main() { local files="" for i in "$@"; do case $i in -*|--*) ;; *) files+="$i " ;; esac done clang-format "$@" # Fix FYPP directives uname="$(uname -s)" case "${uname}" in Darwin*) sed_fcn=sed_darwin ;; *) sed_fcn=sed_linux ;; esac for i in ${files}; do ${sed_fcn} -e '/\${$/ { N; s/\${\n[[:space:]]*/\${/; }' "$i" ${sed_fcn} -e 's/#[[:space:]]*: /#:/g' -e 's/} \$/}\$/g' "$i" done } main "$@" dbcsr-2.8.0/.pre-commit/headers/000077500000000000000000000000001472627742600164045ustar00rootroot00000000000000dbcsr-2.8.0/.pre-commit/headers/c_cpp.1000066400000000000000000000014501472627742600175520ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ dbcsr-2.8.0/.pre-commit/headers/c_cpp.2000066400000000000000000000016151472627742600175560ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ dbcsr-2.8.0/.pre-commit/headers/c_cpp.3000066400000000000000000000014501472627742600175540ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ dbcsr-2.8.0/.pre-commit/headers/fortran.1000066400000000000000000000014501472627742600201410ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! dbcsr-2.8.0/.pre-commit/headers/fortran.2000066400000000000000000000016151472627742600201450ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! dbcsr-2.8.0/.pre-commit/headers/fypp.1000066400000000000000000000014601472627742600174450ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! dbcsr-2.8.0/.pre-commit/headers/script.1000066400000000000000000000014501472627742600177720ustar00rootroot00000000000000#################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### dbcsr-2.8.0/.pre-commit/headers/script.2000066400000000000000000000014501472627742600177730ustar00rootroot00000000000000#################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### dbcsr-2.8.0/.ruff.toml000066400000000000000000000000751472627742600145560ustar00rootroot00000000000000select = ["E", "F", "B"] line-length = 128 ignore = ["B905"] dbcsr-2.8.0/AUTHORS000066400000000000000000000021321472627742600137050ustar00rootroot00000000000000Alfio Lazzaro Andreas Gloeß Christian Pousa Dorothea Golze Fawzi Mohamed Florian Schiffmann Gina Sitaraman Harald Forbert H. Bani-Hashemian Iain Bethune Ilia Sivkov Jan Wilhelm Joost VandeVondele Juerg Hutter Leopold Grinberg Lianheng Tong Marcella Mauri-Iannuzzi Matthias Krack Maximilien Ambroise Nico Holmberg Ole Schuett Patrick Seewald Samuel Andermatt Sergey Chulkov Shoshana Alice Jakobovits Teodoro Laino Thomas Chassaing Urban Borstnik Valery Weber Vladimir Rybkin dbcsr-2.8.0/CMakeLists.txt000066400000000000000000000272241472627742600154060ustar00rootroot00000000000000cmake_minimum_required(VERSION 3.22) set(CMAKE_INTERPROCEDURAL_OPTIMIZATION FALSE FORCE) # include our cmake snippets set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_CURRENT_SOURCE_DIR}/cmake) # ================================================================================================= # REQUIRE OUT-OF-SOURCE BUILDS file(TO_CMAKE_PATH "${PROJECT_BINARY_DIR}/CMakeLists.txt" LOC_PATH) if (EXISTS "${LOC_PATH}") message( FATAL_ERROR "You cannot build in a source directory (or any directory with a CMakeLists.txt file). Please make a build subdirectory." ) endif () # ================================================================================================= # PROJECT AND VERSION include(GetGitRevisionDescription) git_describe(GIT_DESC) if (GIT_DESC) string(REGEX REPLACE "^v([0-9]+)\\..*" "\\1" VERSION_MAJOR "${GIT_DESC}") string(REGEX REPLACE "^v[0-9]+\\.([0-9]+).*" "\\1" VERSION_MINOR "${GIT_DESC}") string(REGEX REPLACE "^v[0-9]+\\.[0-9]+\\.([0-9]+).*" "\\1" VERSION_PATCH "${GIT_DESC}") string(REGEX REPLACE "^v[0-9]+\\.[0-9]+\\.[0-9]+(.*)" "\\1" VERSION_GIT "${GIT_DESC}") git_local_changes(GIT_STATE) if ("${GIT_STATE}" STREQUAL "DIRTY") set(VERSION_GIT "${VERSION_GIT}-dirty") endif () execute_process( COMMAND git log -1 --format=%ai WORKING_DIRECTORY ${CMAKE_SOURCE_DIR} OUTPUT_VARIABLE GIT_COMMIT_DATE OUTPUT_STRIP_TRAILING_WHITESPACE) # take only the date from the git timestamp: string(REGEX REPLACE "^([0-9\\-]+) .*" "\\1" VERSION_DATE "${GIT_COMMIT_DATE}") else () file(STRINGS VERSION VERSION_INFO) foreach (line ${VERSION_INFO}) if (${line} MATCHES "^([^#].*)=[ \t]*(.*)$") set(key ${CMAKE_MATCH_1}) set(value ${CMAKE_MATCH_2}) string(REGEX REPLACE "[ \t\n]+$" "" key "${key}") string(REGEX REPLACE "[ \t\n]+$" "" value "${value}") set(VERSION_${key} "${value}") continue() endif () endforeach () endif () project( dbcsr DESCRIPTION "DBCSR: Distributed Block Compressed Sparse Row matrix library (https://dbcsr.cp2k.org)" ) set(dbcsr_VERSION ${VERSION_MAJOR}.${VERSION_MINOR}.${VERSION_PATCH}${VERSION_GIT}) set(dbcsr_APIVERSION ${VERSION_MAJOR}.${VERSION_MINOR}) # ================================================================================================= # OPTIONS include(CMakeDependentOption) option(BUILD_SHARED_LIBS "Build shared libraries" OFF) option(USE_OPENMP "Build with OpenMP support" ON) option(USE_MPI "Build with MPI support" ON) option(USE_MPI_F08 "Build with the mpi_f08 module support" OFF) cmake_dependent_option( WITH_C_API "Build the C API (ISO_C_BINDINGS)" ON "USE_MPI" OFF )# the ISO_C_BINDINGS require MPI unconditionally cmake_dependent_option(WITH_EXAMPLES "Build the examples" ON "USE_MPI" OFF )# all examples require MPI set(TEST_MPI_RANKS 2 CACHE STRING "Number of MPI ranks for testing") set(TEST_OMP_THREADS 2 CACHE STRING "Number of OpenMP threads for testing") set(USE_SMM "blas" CACHE STRING "Small Matrix Multiplication implementation to use (default: blas)") set_property(CACHE USE_SMM PROPERTY STRINGS blas libxsmm) set(USE_ACCEL "" CACHE STRING "Build with acceleration support (default: none)") set_property(CACHE USE_ACCEL PROPERTY STRINGS "" opencl cuda hip) set(SUPPORTED_CUDA_ARCHITECTURES K20X K40 K80 P100 V100 A100 H100) set(SUPPORTED_HIP_ARCHITECTURES Mi50 Mi100 Mi250) set(WITH_GPU $,"","P100"> CACHE STRING "Select GPU arch. and embed parameters (default: CUDA/HIP=P100, OPENCL=all)" ) set(WITH_GPU_PARAMS "${WITH_GPU}") set_property(CACHE WITH_GPU PROPERTY STRINGS ${SUPPORTED_CUDA_ARCHITECTURES} ${SUPPORTED_HIP_ARCHITECTURES}) option(WITH_CUDA_PROFILING "Enable profiling within CUDA" OFF) option(WITH_HIP_PROFILING "Enable profiling within HIP" OFF) # ================================================================================================= # LANGUAGES AND TESTING enable_language(Fortran) if (WITH_C_API AND WITH_EXAMPLES) enable_language(CXX) enable_language(C) endif () # always use at least C++11 set(CMAKE_CXX_STANDARD 11) # =================================== OpenMP if (USE_OPENMP) find_package(OpenMP REQUIRED) endif () if ((USE_ACCEL MATCHES "opencl") AND (NOT USE_SMM MATCHES "libxsmm")) message(FATAL_ERROR "OpenCL requires USE_SMM=libxsmm") endif () # =================================== SMM (Small Matrix-Matrix multiplication) if (USE_SMM MATCHES "blas") message(STATUS "Using BLAS for Small Matrix Multiplication") elseif (USE_SMM MATCHES "libxsmm") message(STATUS "Using libxsmm for Small Matrix Multiplication") else () message(FATAL_ERROR "Unknown SMM library specified") endif () # =================================== LIBXSMM (rely on pkg-config) if (USE_SMM MATCHES "libxsmm") find_package(PkgConfig REQUIRED) if (USE_OPENMP) if (NOT USE_SMM MATCHES "libxsmm-shared") pkg_check_modules(LIBXSMMEXT IMPORTED_TARGET GLOBAL libxsmmext-static) endif () if (NOT LIBXSMMEXT_FOUND) pkg_check_modules(LIBXSMMEXT REQUIRED IMPORTED_TARGET GLOBAL libxsmmext) endif () endif () if (NOT USE_SMM MATCHES "libxsmm-shared") pkg_check_modules(LIBXSMM IMPORTED_TARGET GLOBAL libxsmmf-static) endif () if (NOT LIBXSMM_FOUND) pkg_check_modules(LIBXSMM REQUIRED IMPORTED_TARGET GLOBAL libxsmmf) endif () endif () # =================================== BLAS & LAPACK, PkgConfig find_package(LAPACK REQUIRED) # needed for some of the integrated test routines, # also calls find_package(BLAS) # =================================== Python this module looks preferably for # version 3 of Python. If not found, version 2 is searched. In CMake 3.15, if a # python virtual environment is activated, it will search the virtual # environment for a python interpreter before searching elsewhere in the system. # In CMake <3.15, the system is searched before the virtual environment. if (NOT Python_EXECUTABLE) # If the python interpreter is not specified (command line), try finding it: find_package( Python COMPONENTS Interpreter REQUIRED) endif () # =================================== MPI if (USE_MPI) get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES) if (NOT CMAKE_CROSSCOMPILING) # when cross compiling, assume the users know # what they are doing set(MPI_DETERMINE_LIBRARY_VERSION TRUE) endif () find_package( MPI COMPONENTS ${REQUIRED_MPI_COMPONENTS} REQUIRED) if (NOT MPI_Fortran_HAVE_F90_MODULE) message( FATAL_ERROR "\ The listed MPI implementation does not provide the required mpi.mod interface. \ When using the GNU compiler in combination with Intel MPI, please use the \ Intel MPI compiler wrappers. Check the INSTALL.md for more information.") endif () if (USE_MPI_F08) if (NOT MPI_Fortran_HAVE_F08_MODULE) message( FATAL_ERROR "The listed MPI implementation does not provide the required mpi_f08.mod interface." ) endif () endif () if ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v2.1" OR "${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v3.1") message( WARNING "RMA with ${MPI_Fortran_LIBRARY_VERSION_STRING} is not supported due to issues with its implementation." " Please use a newer version of OpenMPI or switch to MPICH if you plan on using MPI-RMA." ) endif () endif () # =================================== GPU backends if (USE_ACCEL MATCHES "opencl") find_package(OpenCL REQUIRED) enable_language(C) endif () if (USE_ACCEL MATCHES "cuda|hip") enable_language(CXX) set(GPU_ARCH_NUMBER_K20X 35) set(GPU_ARCH_NUMBER_K40 35) set(GPU_ARCH_NUMBER_K80 37) set(GPU_ARCH_NUMBER_P100 60) set(GPU_ARCH_NUMBER_V100 70) set(GPU_ARCH_NUMBER_A100 80) set(GPU_ARCH_NUMBER_H100 90) set(GPU_ARCH_NUMBER_Mi50 gfx906) set(GPU_ARCH_NUMBER_Mi100 gfx908) set(GPU_ARCH_NUMBER_Mi250 gfx90a) endif () if (USE_ACCEL MATCHES "cuda") enable_language(CUDA) find_package(CUDAToolkit REQUIRED) if (CUDAToolkit_VERSION LESS 5.5) message(FATAL_ERROR "CUDA version >= 5.5 is required.") endif () # Make sure the GPU required is supported list(FIND SUPPORTED_CUDA_ARCHITECTURES ${WITH_GPU} GPU_SUPPORTED) if (GPU_SUPPORTED EQUAL -1) message( FATAL_ERROR "GPU architecture requested (${WITH_GPU}) is not supported. " "Please choose from: ${SUPPORTED_CUDA_ARCHITECTURES}") endif () # set cuda architecture number and compilation flags set(ACC_ARCH_NUMBER ${GPU_ARCH_NUMBER_${WITH_GPU}}) message(STATUS "GPU target architecture: " ${WITH_GPU}) message(STATUS "Kernel parameters: " ${WITH_GPU_PARAMS}) message(STATUS "GPU architecture number: " ${ACC_ARCH_NUMBER}) message(STATUS "GPU profiling enabled: " ${WITH_CUDA_PROFILING}) endif () if (USE_ACCEL MATCHES "hip") if (NOT CMAKE_HIP_ARCHITECTURES) set(CMAKE_HIP_ARCHITECTURES OFF) endif () enable_language(HIP) # Make sure the GPU required is supported list(FIND SUPPORTED_HIP_ARCHITECTURES ${WITH_GPU} GPU_SUPPORTED) if (GPU_SUPPORTED EQUAL -1) message( FATAL_ERROR "GPU architecture requested (${WITH_GPU}) is not supported. " "Please choose from: ${SUPPORTED_HIP_ARCHITECTURES}") endif () # ROCm is typically installed in /opt/rocm; otherwise let the user set # ROCM_PATH as an environment variable or define. if (NOT DEFINED ROCM_PATH) if (NOT DEFINED ENV{ROCM_PATH}) set(ROCM_PATH "/opt/rocm" CACHE PATH "Path to ROCm installation") else () set(ROCM_PATH $ENV{ROCM_PATH} CACHE PATH "Path to ROCm installation") endif () endif () # Notice: this is not FindHIP.cmake for hip language support, but # hip-config.cmake which contains targets like hip::host for jitting. find_package(hip CONFIG REQUIRED HINTS ${ROCM_PATH}) message(STATUS "Build with HIP ${hip_VERSION}") if (hip_VERSION LESS 4.4.0) message(FATAL_ERROR "HIP version >= 4.4.0 is required.") endif () set(ACC_ARCH_NUMBER ${GPU_ARCH_NUMBER_${WITH_GPU}}) message(STATUS "GPU target architecture: " ${WITH_GPU}) message(STATUS "Kernel parameters: " ${WITH_GPU_PARAMS}) message(STATUS "GPU architecture number: " ${ACC_ARCH_NUMBER}) message(STATUS "GPU profiling enabled: " ${WITH_HIP_PROFILING}) # =================================== BLAS on GPU backend find_package(hipblas CONFIG REQUIRED HINTS ${ROCM_PATH}) endif () # ================================================================================================= # OPTION HANDLING # make sure that the default build type is RELEASE set(default_build_type "Release") if (NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES) message( STATUS "Setting build type to '${default_build_type}' as none was specified.") set(CMAKE_BUILD_TYPE "${default_build_type}" CACHE STRING "Choose the type of build, options are: Debug Release Coverage." FORCE) # set the possible values of build type for cmake-gui set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release" "Coverage") endif () # compiler configuration could have impacted package discovery (above) include(CompilerConfiguration) include(CheckCompilerSupport) # subdirectories add_subdirectory(src) include(CTest) if (BUILD_TESTING) add_subdirectory(tests) endif () if (WITH_EXAMPLES) add_subdirectory(examples) endif () add_subdirectory(docs) include(CustomTargets) # Disable LTO set(CMAKE_INTERPROCEDURAL_OPTIMIZATION FALSE FORCE) dbcsr-2.8.0/CONTRIBUTING.md000066400000000000000000000064161472627742600150770ustar00rootroot00000000000000# Contributing to DBCSR The core of DBCSR is written in Fortran. All other languages must be supported through bindings. There is a single [API](./src/dbcsr_api.F) file for DBCSR, which is provided for external usage only. **Do not use the API for any internal DBCSR development!** Packages build on top of DBCSR, for example [DBCSR Tensors](./src/tensors), **must only use** the DBCSR API. Note that any change in the APIs will require a major release of the library. We support CMake for compilation, please keep the build system updated when adding/removing files. When adding new functions, it is extremely important to provide simple test programs, aka "unit tests", to check whether these functions are performing as they should. The directory [test](./tests) serves as infrastructure for that. If you do not feel comfortable integrating these tests with the build system, please notify the other developers. Having examples (under the directory [examples](./examples)) is also appreciated. They must be independent of the DBCSR compilation and only use the DBCSR APIs. DBCSR developers can find additional information on the [Development](https://github.com/cp2k/dbcsr/wiki/Development) wiki page. ## Fortran Code conventions The code is automatically formatted (via pre-commit hooks) by the [prettify tool](https://github.com/pseewald/fprettify/). Please make sure that you follow the following code conventions (based on [CP2K conventions](https://www.cp2k.org/dev:codingconventions)): 1. Every `USE` statement should have an `ONLY:` clause, which lists the imported symbols. 2. Every `OMP PARALLEL` region should declare `default(none)`. 3. Every static variable should be marked with the `SAVE` attribute. 4. Every Fortran module should contain the line `IMPLICIT NONE`. 5. Every conversion that might change value should be explicit. 6. Each `.F` file should contain either a `PROGRAM` or a single `MODULE`, whose name must start with the `dbcsr_` suffix and matches the filename. Then, it should start with the DBCSR header. Note that the name of the modules must be unique, even across different directories! 7. Use the routines from [MPI wrappers](./src/mpi) instead of calling MPI directly. 8. Don't use `UNIT=*` in `WRITE` or `PRINT` statements. Instead, request a unit from the logger: `iw=dbcsr_logger_get_default_unit_nr()` and write only if you actually received a unit: `IF(iw>0) WRITE (UNIT=iw, ,,,)`. 9. Avoid to use `STOP`. Prefer the DBCSR error handlers: `DBCSR_WARN`, `DBCSR_ABORT`, `DBCSR_ASSERT`. 10. Each preprocessor flag should start with two underscores and be documented in the [documentation](./docs/guide/3-developer-guide/3-programming/1-overview/index.md#list-of-macros-used-in-the-code). 11. All routines in the API must start with the `dbcsr_` namespace. For submodules API (e.g. [DBCSR Tensors](./src/tensors)), each function has to start with the `dbcsr__` namespace. 12. If you are including files (i.e. macro `#include`), note that the base directory is `src`, please use relative path to it (e.g. `#include "base/dbcsr_base_uses.f90"` instead of `#include "../base/dbcsr_base_uses.f90"`). 13. All Fortran keywords (`FUNCTION`, `SUBROUTINE`, data types...) must be in capital letters. **Most important, please avoid committing dead code and useless comments!** dbcsr-2.8.0/DBCSR.md000066400000000000000000000047671472627742600140340ustar00rootroot00000000000000--- project: DBCSR project_github: https://github.com/cp2k/dbcsr project_download: https://github.com/cp2k/dbcsr/releases project_website: https://dbcsr.cp2k.org summary: ![DBCSR](media/logo/logo.png) {: style="text-align: center"} author: DBCSR Authors github: https://github.com/cp2k/dbcsr/blob/master/AUTHORS fpp_extensions: F fixed_extensions: extensions: F preprocessor: cpp -traditional-cpp -E -Wno-invalid-pp-token include: ../src predocmark: > media_dir: @CMAKE_SOURCE_DIR@/docs/media md_base_dir: @CMAKE_SOURCE_DIR@ page_dir: @CMAKE_SOURCE_DIR@/docs/guide src_dir: ./src ./tests ./examples output_dir: @CMAKE_BINARY_DIR@/doc docmark_alt: # predocmark_alt: < display: public protected private source: true graph: false search: false favicon: @CMAKE_SOURCE_DIR@/docs/media/logo/logo.png version: @dbcsr_VERSION@ exclude: Makefile extra_filetypes: cpp # --- -------------------- DBCSR stands for **D**istributed **B**locked **C**ompressed **S**parse **R**ow. DBCSR is a library designed to efficiently perform sparse matrix-matrix multiplication, among other operations. It is MPI and OpenMP parallel and can exploit Nvidia and AMD GPUs via CUDA and HIP. To get started with DBCSR, go to - [Installation guide](page/2-user-guide/1-installation/index.html) - [User guide](page/2-user-guide/index.html) - [Developer guide](page/3-developer-guide/index.html) License ------- DBCSR's source code and related files and documentation are distributed under GPL. See the [LICENSE](https://github.com/cp2k/dbcsr/blob/develop/LICENSE) file for more details. How to cite ----------------- To cite DBCSR, use the following paper ```latex @article{dbcsr, title = {{Sparse Matrix Multiplication: The Distributed Block-Compressed Sparse Row Library}}, journal = {Parallel Computing}, volume = {40}, number = {5-6}, year = {2014}, issn = {0167-8191}, author = {Urban Borstnik and Joost VandeVondele and Valery Weber and Juerg Hutter} } ``` To cite the DBCSR software library, use: ```latex @misc{dbcsr-software, author = {The CP2K Developers Group}, title = {{DBCSR: Distributed Block Compressed Sparse Row matrix library}}, publisher = {GitHub}, journal = {GitHub repository}, year = {2020}, url = {https://github.com/cp2k/dbcsr} } ``` Contributing ----------------- Your contribution to the project is welcome! Please see [DBCSR's contribution guidelines](https://github.com/cp2k/dbcsr/blob/develop/CONTRIBUTING.md) and [this wiki page](https://github.com/cp2k/dbcsr/wiki/Development). dbcsr-2.8.0/LICENSE000066400000000000000000000432751472627742600136570ustar00rootroot00000000000000 GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. 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It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. DBCSR: Distributed Block Compressed Sparse Row matrix library Copyright (C) by the DBCSR developers group - All rights reserved This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. 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If this is what you want to do, use the GNU Lesser General Public License instead of this License. dbcsr-2.8.0/README.md000066400000000000000000000044351472627742600141240ustar00rootroot00000000000000# DBCSR: Distributed Block Compressed Sparse Row matrix library [![Build Status Linux](https://github.com/cp2k/dbcsr/actions/workflows/testing-linux.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-linux.yml) [![Build Status MacOS](https://github.com/cp2k/dbcsr/actions/workflows/testing-macos.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-macos.yml) [![Build Status Latest GCC](https://github.com/cp2k/dbcsr/actions/workflows/testing-gcc.yml/badge.svg)](https://github.com/cp2k/dbcsr/actions/workflows/testing-gcc.yml) [![codecov](https://codecov.io/gh/cp2k/dbcsr/branch/develop/graph/badge.svg)](https://codecov.io/gh/cp2k/dbcsr) [![Licence](https://img.shields.io/badge/license-GPL%20v2.0-blue.svg)](./LICENSE) [![GitHub Releases](https://img.shields.io/github/release-pre/cp2k/dbcsr.svg)](https://github.com/cp2k/dbcsr/releases) DBCSR is a library designed to efficiently perform sparse matrix-matrix multiplication, among other operations. It is MPI and OpenMP parallel and can exploit Nvidia and AMD GPUs via CUDA and HIP.

## How to Install Follow the [installation guide](https://cp2k.github.io/dbcsr/develop/page/2-user-guide/1-installation/index.html). ## Documentation Documentation is [available online](https://cp2k.github.io/dbcsr/) for the latest release. ## How to Cite To cite DBCSR, use the following paper ```latex @article{dbcsr, title = {{Sparse Matrix Multiplication: The Distributed Block-Compressed Sparse Row Library}}, journal = {Parallel Computing}, volume = {40}, number = {5-6}, year = {2014}, issn = {0167-8191}, author = {Urban Borstnik and Joost VandeVondele and Valery Weber and Juerg Hutter} } ``` To cite the DBCSR software library, use: ```latex @misc{dbcsr-software, author = {The CP2K Developers Group}, title = {{DBCSR: Distributed Block Compressed Sparse Row matrix library}}, publisher = {GitHub}, journal = {GitHub repository}, year = {2022}, url = {https://github.com/cp2k/dbcsr} } ``` ## Contributing to DBCSR Your contribution to the project is welcome! Please see [DBCSR's contribution guidelines](./CONTRIBUTING.md) and this [wiki page](https://github.com/cp2k/dbcsr/wiki/Development). For any help, please notify the other developers. dbcsr-2.8.0/VERSION000066400000000000000000000002371472627742600137110ustar00rootroot00000000000000MAJOR = 2 MINOR = 8 PATCH = 0 # A specific DATE (YYYY-MM-DD) fixes an official release, otherwise # it is considered Development version. DATE = 2024-12-11 dbcsr-2.8.0/cmake/000077500000000000000000000000001472627742600137175ustar00rootroot00000000000000dbcsr-2.8.0/cmake/CheckCompilerSupport.cmake000066400000000000000000000013261472627742600210300ustar00rootroot00000000000000include(CheckFortranSourceCompiles) set(CHECK_PROGRAMS f2008-norm2.f90 f2008-block_construct.f90 f2008-contiguous.f90 f95-reshape-order-allocatable.f90) foreach (prog ${CHECK_PROGRAMS}) get_filename_component(prog_ext ${prog} EXT) # get the src extension to pass # along get_filename_component(prog_name ${prog} NAME_WE) file(READ "${CMAKE_CURRENT_LIST_DIR}/compiler-tests/${prog}" prog_src) CHECK_Fortran_SOURCE_COMPILES("${prog_src}" "${prog_name}" SRC_EXT "${prog_ext}") if (NOT ${prog_name}) message( FATAL_ERROR "Your compiler does not support all required F2008 features") endif () endforeach () dbcsr-2.8.0/cmake/CheckFortranSourceRuns.cmake000066400000000000000000000154451472627742600213340ustar00rootroot00000000000000# Distributed under the OSI-approved BSD 3-Clause License. See accompanying # file Copyright.txt or https://cmake.org/licensing for details. #[=======================================================================[.rst: CheckFortranSourceRuns ---------------------- Check if given Fortran source compiles and links into an executable and can subsequently be run. .. command:: check_fortran_source_runs .. code-block:: cmake check_fortran_source_runs( [SRC_EXT ]) Check that the source supplied in ```` can be compiled as a Fortran source file, linked as an executable and then run. The ```` must be a Fortran program containing at least an ``end`` statement--for example: .. code-block:: cmake check_fortran_source_runs("real :: x[*]; call co_sum(x); end" F2018coarrayOK) This command can help avoid costly build processes when a compiler lacks support for a necessary feature, or a particular vendor library is not compatible with the Fortran compiler version being used. Some of these failures only occur at runtime instead of linktime, and a trivial runtime example can catch the issue before the main build process. If the ```` could be built and run successfully, the internal cache variable specified by ```` will be set to 1, otherwise it will be set to an value that evaluates to boolean false (e.g. an empty string or an error message). By default, the test source file will be given a ``.F90`` file extension. The ``SRC_EXT`` option can be used to override this with ``.`` instead. The underlying check is performed by the :command:`try_run` command. The compile and link commands can be influenced by setting any of the following variables prior to calling ``check_fortran_source_runs()``: ``CMAKE_REQUIRED_FLAGS`` Additional flags to pass to the compiler. Note that the contents of :variable:`CMAKE_Fortran_FLAGS _FLAGS>` and its associated configuration-specific variable are automatically added to the compiler command before the contents of ``CMAKE_REQUIRED_FLAGS``. ``CMAKE_REQUIRED_DEFINITIONS`` A :ref:`;-list ` of compiler definitions of the form ``-DFOO`` or ``-DFOO=bar``. A definition for the name specified by ```` will also be added automatically. ``CMAKE_REQUIRED_INCLUDES`` A :ref:`;-list ` of header search paths to pass to the compiler. These will be the only header search paths used by ``try_run()``, i.e. the contents of the :prop_dir:`INCLUDE_DIRECTORIES` directory property will be ignored. ``CMAKE_REQUIRED_LINK_OPTIONS`` A :ref:`;-list ` of options to add to the link command (see :command:`try_run` for further details). ``CMAKE_REQUIRED_LIBRARIES`` A :ref:`;-list ` of libraries to add to the link command. These can be the name of system libraries or they can be :ref:`Imported Targets ` (see :command:`try_run` for further details). ``CMAKE_REQUIRED_QUIET`` If this variable evaluates to a boolean true value, all status messages associated with the check will be suppressed. The check is only performed once, with the result cached in the variable named by ````. Every subsequent CMake run will re-use this cached value rather than performing the check again, even if the ```` changes. In order to force the check to be re-evaluated, the variable named by ```` must be manually removed from the cache. #]=======================================================================] include_guard(GLOBAL) macro(CHECK_Fortran_SOURCE_RUNS SOURCE VAR) if(NOT DEFINED "${VAR}") set(_SRC_EXT) set(_key) foreach(arg ${ARGN}) if("${arg}" MATCHES "^(SRC_EXT)$") set(_key "${arg}") elseif(_key) list(APPEND _${_key} "${arg}") else() message(FATAL_ERROR "Unknown argument:\n ${arg}\n") endif() endforeach() if(NOT _SRC_EXT) set(_SRC_EXT F90) endif() if(CMAKE_REQUIRED_LINK_OPTIONS) set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS LINK_OPTIONS ${CMAKE_REQUIRED_LINK_OPTIONS}) else() set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS) endif() if(CMAKE_REQUIRED_LIBRARIES) set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES LINK_LIBRARIES ${CMAKE_REQUIRED_LIBRARIES}) else() set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES) endif() if(CMAKE_REQUIRED_INCLUDES) set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES "-DINCLUDE_DIRECTORIES:STRING=${CMAKE_REQUIRED_INCLUDES}") else() set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES) endif() file(WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT}" "${SOURCE}\n") if(NOT CMAKE_REQUIRED_QUIET) message(CHECK_START "Performing Test ${VAR}") endif() try_run(${VAR}_EXITCODE ${VAR}_COMPILED ${CMAKE_BINARY_DIR} ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT} COMPILE_DEFINITIONS -D${VAR} ${CMAKE_REQUIRED_DEFINITIONS} ${CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS} ${CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES} CMAKE_FLAGS -DCOMPILE_DEFINITIONS:STRING=${CMAKE_REQUIRED_FLAGS} -DCMAKE_SKIP_RPATH:BOOL=${CMAKE_SKIP_RPATH} "${CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES}" COMPILE_OUTPUT_VARIABLE OUTPUT RUN_OUTPUT_VARIABLE RUN_OUTPUT) # if it did not compile make the return value fail code of 1 if(NOT ${VAR}_COMPILED) set(${VAR}_EXITCODE 1) endif() # if the return value was 0 then it worked if("${${VAR}_EXITCODE}" EQUAL 0) set(${VAR} 1 CACHE INTERNAL "Test ${VAR}") if(NOT CMAKE_REQUIRED_QUIET) message(CHECK_PASS "Success") endif() file(APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeOutput.log "Performing Fortran SOURCE FILE Test ${VAR} succeeded with the following output:\n" "${OUTPUT}\n" "...and run output:\n" "${RUN_OUTPUT}\n" "Return value: ${${VAR}}\n" "Source file was:\n${SOURCE}\n") else() if(CMAKE_CROSSCOMPILING AND "${${VAR}_EXITCODE}" MATCHES "FAILED_TO_RUN") set(${VAR} "${${VAR}_EXITCODE}") else() set(${VAR} "" CACHE INTERNAL "Test ${VAR}") endif() if(NOT CMAKE_REQUIRED_QUIET) message(CHECK_FAIL "Failed") endif() file(APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log "Performing Fortran SOURCE FILE Test ${VAR} failed with the following output:\n" "${OUTPUT}\n" "...and run output:\n" "${RUN_OUTPUT}\n" "Return value: ${${VAR}_EXITCODE}\n" "Source file was:\n${SOURCE}\n") endif() endif() endmacro() dbcsr-2.8.0/cmake/CompilerConfiguration.cmake000066400000000000000000000161261472627742600212310ustar00rootroot00000000000000if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-form -std=f2008ts -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-parameter -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Werror=unused-parameter") if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10) # comparison against CXX version rather than GFortran version set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch") # required for 10+ (MPI wrap) else () set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Werror=argument-mismatch") # gcc 10+ has this automatically endif () if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 13) # comparison against CXX version rather than GFortran version set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Wno-error=uninitialized") # false positive (allocatable array) endif () set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -g -funroll-loops") set(CMAKE_Fortran_FLAGS_COVERAGE "-O0 -g --coverage -fno-omit-frame-pointer -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -fbacktrace -finit-real=snan -finit-integer=-42 -finit-derived -Werror=realloc-lhs -finline-matmul-limit=0 -Werror") set(CMAKE_Fortran_FLAGS_DEBUG "-O2 -ggdb -fno-omit-frame-pointer -fcheck=all -ffpe-trap=invalid,zero,overflow -fbacktrace -finit-real=snan -finit-integer=-42 -finit-derived -finline-matmul-limit=0 -fsanitize=undefined -fsanitize=address -fsanitize-recover=all -Wall -Wextra -Werror -Werror=realloc-lhs -Wno-error=array-temporaries -Wno-error=compare-reals -Wno-error=function-elimination -Wno-error=surprising") if ((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI"))) set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -fsanitize=leak") endif () elseif (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -free -stand=f18 -fpp -heap-arrays") set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -g") set(CMAKE_Fortran_FLAGS_DEBUG "-O2 -debug") elseif (CMAKE_Fortran_COMPILER_ID STREQUAL "PGI") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Mfreeform -Mextend -Mallocatable=03") # -Mallocatable=03: enable F2003+ assignment semantics set(CMAKE_Fortran_FLAGS_RELEASE "-fast") set(CMAKE_Fortran_FLAGS_DEBUG "-g") elseif (CMAKE_Fortran_COMPILER_ID STREQUAL "NAG") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -f2008 -free -Warn=reallocation -Warn=subnormal") set(CMAKE_Fortran_FLAGS_RELEASE "-O2") set(CMAKE_Fortran_FLAGS_DEBUG "-g -C") if (NOT OpenMP_FOUND) set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -gline") # -gline is only supported without OpenMP set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C=all") # some checks are not available with OpenMP endif () elseif (CMAKE_Fortran_COMPILER_ID STREQUAL "Cray") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -f free -M3105 -ME7212") # -M3105: hide a false-positive warning about modified loop variables due to loop fusing, promote warning 7212 to an error set(CMAKE_Fortran_FLAGS_RELEASE "-O2 -G2") set(CMAKE_Fortran_FLAGS_DEBUG "-G2") set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file names else () message(WARNING "\ Unknown Fortran compiler, trying without any additional (optimization) flags.\n\ You will most likely have to specify extra options for free-form Fortran 2008 for your compiler!\n\ Please open an issue at https://github.com/cp2k/dbcsr/issues with the reported compiler name and the required flags.") message("-- CMAKE_Fortran_COMPILER_ID: " ${CMAKE_Fortran_COMPILER_ID}) message("-- CMAKE_Fortran_COMPILER full path: " ${CMAKE_Fortran_COMPILER}) endif () if (CMAKE_CXX_COMPILER_ID STREQUAL "GNU") set(CMAKE_CXX_FLAGS_RELEASE "-O3 -g -funroll-loops -Wall -Wextra -Werror -Wno-missing-field-initializers") set(CMAKE_CXX_FLAGS_COVERAGE "-O0 -g --coverage -Wall -Wextra -Werror -Wno-missing-field-initializers") set(CMAKE_CXX_FLAGS_DEBUG "-O2 -ggdb -Wall -Wextra -Werror -Wno-missing-field-initializers -fsanitize=undefined -fsanitize=address -fsanitize-recover=all") if ((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI"))) set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -fsanitize=leak") endif () elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Clang") set(CMAKE_CXX_FLAGS_RELEASE "-O3 -funroll-loops") set(CMAKE_CXX_FLAGS_COVERAGE "-O0 -g --coverage") set(CMAKE_CXX_FLAGS_DEBUG "-O0 -g") elseif (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang") set(CMAKE_CXX_FLAGS_RELEASE "-O3 -funroll-loops") set(CMAKE_CXX_FLAGS_COVERAGE "-O0 -g --coverage") set(CMAKE_CXX_FLAGS_DEBUG "-O0 -g") set(CMAKE_EXE_LINKER_FLAGS_COVERAGE "-lgcov") # Apple's Clang needs an extra elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Intel") set(CMAKE_CXX_FLAGS_RELEASE "-O3 -g") set(CMAKE_CXX_FLAGS_DEBUG "-O0 -debug") elseif (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") set(CMAKE_CXX_FLAGS_RELEASE "-fast") set(CMAKE_CXX_FLAGS_DEBUG "-g") elseif (CMAKE_CXX_COMPILER_ID STREQUAL "Cray") set(CMAKE_CXX_FLAGS_RELEASE "-O3") set(CMAKE_CXX_FLAGS_DEBUG "-G2") if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9) # prevent deallocation failures due to tcmalloc's free with glibc's aligned_alloc, see https://bugzilla.redhat.com/show_bug.cgi?id=1569391 set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -h system_alloc") set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -h system_alloc") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -h system_alloc") # since the detection of the implicitly linked libraries occurs before we can intervene, filter them out again list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc") list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc") endif () # OpenACC support with CCE is EOL: causes https://github.com/cp2k/dbcsr/issues/261 # eventually check compiler version (similar to -h system_alloc) set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -hnoacc -h nomessage=1234") set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -hnoacc -h nomessage=1234") set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -hnoacc -M1234") else () message(WARNING "\ Unknown C++ compiler, trying without any additional (optimization) flags.\n\ You may have to specify flags for C++11/14 support manually.\n\ Please open an issue at https://github.com/cp2k/dbcsr/issues with the reported compiler name and the required flags.") message("-- CMAKE_CXX_COMPILER_ID: " ${CMAKE_CXX_COMPILER_ID}) message("-- CMAKE_CXX_COMPILER full path: " ${CMAKE_CXX_COMPILER}) endif () # inherit C flags from CXX set(CMAKE_C_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE}) set(CMAKE_C_FLAGS_COVERAGE ${CMAKE_CXX_FLAGS_COVERAGE}) set(CMAKE_C_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG}) dbcsr-2.8.0/cmake/CustomTargets.cmake000066400000000000000000000033171472627742600175310ustar00rootroot00000000000000# ================================================================================================= # BUILD DISTRIBUTION set(ARCHIVE_NAME "${CMAKE_PROJECT_NAME}-${dbcsr_VERSION}") add_custom_target( dist COMMENT "Building distribution: ${ARCHIVE_NAME}" COMMAND ${CMAKE_COMMAND} -E make_directory "${CMAKE_BINARY_DIR}/dist" COMMAND git archive-all "${CMAKE_BINARY_DIR}/dist/${ARCHIVE_NAME}.tar.gz" COMMAND ${CMAKE_COMMAND} -E echo "SHA512 Digests:" COMMAND ${CMAKE_COMMAND} -E sha512sum "${CMAKE_BINARY_DIR}/dist/${ARCHIVE_NAME}.tar.gz" WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}) # ================================================================================================= # LCOV - COVERAGE REPORTS GENERATION find_program( LCOV_EXE lcov DOC "path to the lcov executable (required to generate coverage reports)") find_program( GENHTML_EXE genhtml DOC "path to the genhtml executable (required to generate HTML coverage reports)" ) set(LCOV_ARGS CACHE STRING "specify additional arguments to pass to lcov for cov-info") add_custom_target( cov-info COMMAND "${LCOV_EXE}" --directory "${CMAKE_BINARY_DIR}" --base-dir "${CMAKE_SOURCE_DIR}" --no-external --capture ${LCOV_ARGS} --output-file coverage.info COMMAND "${LCOV_EXE}" --list coverage.info VERBATIM BYPRODUCTS coverage.info COMMENT "Generate coverage.info using lcov") add_custom_target( cov-genhtml COMMAND "${GENHTML_EXE}" coverage.info --output-directory cov-html COMMENT "Generate a HTML-based coverage report using lcov in ${CMAKE_BINARY_DIR}/cov-html" VERBATIM) # Note: this directory will not be cleaned by `cmake --build .. -- # clean` add_dependencies(cov-genhtml cov-info) dbcsr-2.8.0/cmake/FindBLAS.cmake000066400000000000000000000711141472627742600162470ustar00rootroot00000000000000# Distributed under the OSI-approved BSD 3-Clause License. See accompanying # file Copyright.txt or https://cmake.org/licensing for details. #[=======================================================================[.rst: FindBLAS -------- Find Basic Linear Algebra Subprograms (BLAS) library This module finds an installed Fortran library that implements the BLAS linear-algebra interface (see http://www.netlib.org/blas/). The approach follows that taken for the ``autoconf`` macro file, ``acx_blas.m4`` (distributed at http://ac-archive.sourceforge.net/ac-archive/acx_blas.html). Input Variables ^^^^^^^^^^^^^^^ The following variables may be set to influence this module's behavior: ``BLA_STATIC`` if ``ON`` use static linkage ``BLA_VENDOR`` If set, checks only the specified vendor, if not set checks all the possibilities. List of vendors valid in this module: * ``Goto`` * ``OpenBLAS`` * ``FLAME`` * ``ATLAS PhiPACK`` * ``CXML`` * ``DXML`` * ``SunPerf`` * ``SCSL`` * ``SGIMATH`` * ``IBMESSL`` * ``Intel10_32`` (intel mkl v10 32 bit) * ``Intel10_64lp`` (intel mkl v10+ 64 bit, threaded code, lp64 model) * ``Intel10_64lp_seq`` (intel mkl v10+ 64 bit, sequential code, lp64 model) * ``Intel10_64ilp`` (intel mkl v10+ 64 bit, threaded code, ilp64 model) * ``Intel10_64ilp_seq`` (intel mkl v10+ 64 bit, sequential code, ilp64 model) * ``Intel10_64_dyn`` (intel mkl v10+ 64 bit, single dynamic library) * ``Intel`` (obsolete versions of mkl 32 and 64 bit) * ``ACML`` * ``ACML_MP`` * ``ACML_GPU`` * ``Apple`` * ``NAS`` * ``Arm`` * ``Arm_mp`` * ``Arm_ilp64`` * ``Arm_ilp64_mp`` * ``Generic`` ``BLA_F95`` if ``ON`` tries to find the BLAS95 interfaces ``BLA_PREFER_PKGCONFIG`` if set ``pkg-config`` will be used to search for a BLAS library first and if one is found that is preferred Result Variables ^^^^^^^^^^^^^^^^ This module defines the following variables: ``BLAS_FOUND`` library implementing the BLAS interface is found ``BLAS_LINKER_FLAGS`` uncached list of required linker flags (excluding ``-l`` and ``-L``). ``BLAS_LIBRARIES`` uncached list of libraries (using full path name) to link against to use BLAS (may be empty if compiler implicitly links BLAS) ``BLAS95_LIBRARIES`` uncached list of libraries (using full path name) to link against to use BLAS95 interface ``BLAS95_FOUND`` library implementing the BLAS95 interface is found .. note:: C, CXX or Fortran must be enabled to detect a BLAS library. C or CXX must be enabled to use Intel Math Kernel Library (MKL). For example, to use Intel MKL libraries and/or Intel compiler: .. code-block:: cmake set(BLA_VENDOR Intel10_64lp) find_package(BLAS) Hints ^^^^^ Set the ``MKLROOT`` environment variable to a directory that contains an MKL installation, or add the directory to the dynamic library loader environment variable for your platform (``LIB``, ``DYLD_LIBRARY_PATH`` or ``LD_LIBRARY_PATH``). #]=======================================================================] # Check the language being used if(NOT (CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED OR CMAKE_Fortran_COMPILER_LOADED)) if(BLAS_FIND_REQUIRED) message(FATAL_ERROR "FindBLAS requires Fortran, C, or C++ to be enabled.") else() message(STATUS "Looking for BLAS... - NOT found (Unsupported languages)") return() endif() endif() if(CMAKE_Fortran_COMPILER_LOADED) include(CheckFortranFunctionExists) include(CheckFortranSourceRuns) else() include(CheckFunctionExists) endif() include(CMakePushCheckState) include(FindPackageHandleStandardArgs) cmake_push_check_state() set(CMAKE_REQUIRED_QUIET ${BLAS_FIND_QUIETLY}) # Disable since we otherwise skip the additional search for OpenMP-enabled OpenBLAS # if(BLA_PREFER_PKGCONFIG) # find_package(PkgConfig) # pkg_check_modules(PKGC_BLAS blas) # if(PKGC_BLAS_FOUND) # set(BLAS_FOUND ${PKGC_BLAS_FOUND}) # set(BLAS_LIBRARIES "${PKGC_BLAS_LINK_LIBRARIES}") # return() # endif() # endif() set(_blas_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) if(BLA_STATIC) if(WIN32) set(CMAKE_FIND_LIBRARY_SUFFIXES .lib ${CMAKE_FIND_LIBRARY_SUFFIXES}) else() set(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES}) endif() else() if(CMAKE_SYSTEM_NAME STREQUAL "Linux") # for ubuntu's libblas3gf and liblapack3gf packages set(CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES} .so.3gf) endif() endif() # TODO: move this stuff to a separate module macro(CHECK_BLAS_LIBRARIES LIBRARIES _prefix _name _flags _list _threadlibs _addlibdir _subdirs) # This macro checks for the existence of the combination of fortran libraries # given by _list. If the combination is found, this macro checks (using the # Check_Fortran_Function_Exists macro) whether can link against that library # combination using the name of a routine given by _name using the linker # flags given by _flags. If the combination of libraries is found and passes # the link test, LIBRARIES is set to the list of complete library paths that # have been found. Otherwise, LIBRARIES is set to FALSE. # N.B. _prefix is the prefix applied to the names of all cached variables that # are generated internally and marked advanced by this macro. # _addlibdir is a list of additional search paths. _subdirs is a list of path # suffixes to be used by find_library(). set(_libraries_work TRUE) set(${LIBRARIES}) set(_combined_name) set(_extaddlibdir "${_addlibdir}") if(WIN32) list(APPEND _extaddlibdir ENV LIB) elseif(APPLE) list(APPEND _extaddlibdir ENV DYLD_LIBRARY_PATH) else() list(APPEND _extaddlibdir ENV LD_LIBRARY_PATH) endif() list(APPEND _extaddlibdir "${CMAKE_C_IMPLICIT_LINK_DIRECTORIES}") foreach(_library ${_list}) if(_library MATCHES "^-Wl,--(start|end)-group$") # Respect linker flags like --start/end-group (required by MKL) set(${LIBRARIES} ${${LIBRARIES}} "${_library}") else() set(_combined_name ${_combined_name}_${_library}) if(NOT "${_threadlibs}" STREQUAL "") set(_combined_name ${_combined_name}_threadlibs) endif() if(_libraries_work) find_library(${_prefix}_${_library}_LIBRARY NAMES ${_library} PATHS ${_extaddlibdir} PATH_SUFFIXES ${_subdirs} ) #message("DEBUG: find_library(${_library}) got ${${_prefix}_${_library}_LIBRARY}") mark_as_advanced(${_prefix}_${_library}_LIBRARY) set(${LIBRARIES} ${${LIBRARIES}} ${${_prefix}_${_library}_LIBRARY}) set(_libraries_work ${${_prefix}_${_library}_LIBRARY}) endif() endif() endforeach() if(_libraries_work) # Test this combination of libraries. set(CMAKE_REQUIRED_LIBRARIES ${_flags} ${${LIBRARIES}} ${_threadlibs}) #message("DEBUG: CMAKE_REQUIRED_LIBRARIES = ${CMAKE_REQUIRED_LIBRARIES}") if(CMAKE_Fortran_COMPILER_LOADED) check_fortran_function_exists("${_name}" ${_prefix}${_combined_name}_WORKS) else() check_function_exists("${_name}_" ${_prefix}${_combined_name}_WORKS) endif() set(CMAKE_REQUIRED_LIBRARIES) set(_libraries_work ${${_prefix}${_combined_name}_WORKS}) endif() if(_libraries_work) if("${_list}" STREQUAL "") set(${LIBRARIES} "${LIBRARIES}-PLACEHOLDER-FOR-EMPTY-LIBRARIES") else() set(${LIBRARIES} ${${LIBRARIES}} ${_threadlibs}) endif() else() set(${LIBRARIES} FALSE) endif() #message("DEBUG: ${LIBRARIES} = ${${LIBRARIES}}") endmacro() # DBCSR extension: macro(CHECK_OPENBLAS_OMP_SUPPORT) set(_openblascheck_ORIG_CMAKE_REQUIRED_LIBRARIES ${CMAKE_REQUIRED_LIBRARIES}) set(CMAKE_REQUIRED_LIBRARIES ${BLAS_LIBRARIES}) check_fortran_source_runs("integer, external :: openblas_get_parallel; if (openblas_get_parallel() /= 2) error stop ; end" _openblascheck_has_OMP) set(CMAKE_REQUIRED_LIBRARIES ${_openblascheck_ORIG_CMAKE_REQUIRED_LIBRARIES}) if (NOT _openblascheck_has_OMP) message(VERBOSE "The OpenBLAS library '${BLAS_LIBRARIES}' is not built with OpenMP, ignoring due to USE_OPENMP=1.") set(BLAS_LIBRARIES) endif () endmacro() set(BLAS_LINKER_FLAGS) set(BLAS_LIBRARIES) set(BLAS95_LIBRARIES) if(NOT $ENV{BLA_VENDOR} STREQUAL "") set(BLA_VENDOR $ENV{BLA_VENDOR}) else() if(NOT BLA_VENDOR) set(BLA_VENDOR "All") endif() endif() # Implicitly linked BLAS libraries? if(BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "" "" "" "" ) endif() endif() # BLAS in the Intel MKL 10+ library? if(BLA_VENDOR MATCHES "Intel" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) if(CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED) # System-specific settings if(WIN32) if(BLA_STATIC) set(BLAS_mkl_DLL_SUFFIX "") else() set(BLAS_mkl_DLL_SUFFIX "_dll") endif() else() if(BLA_STATIC) set(BLAS_mkl_START_GROUP "-Wl,--start-group") set(BLAS_mkl_END_GROUP "-Wl,--end-group") else() set(BLAS_mkl_START_GROUP "") set(BLAS_mkl_END_GROUP "") endif() # Switch to GNU Fortran support layer if needed (but not on Apple, where MKL does not provide it) if(CMAKE_Fortran_COMPILER_LOADED AND CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" AND NOT APPLE) set(BLAS_mkl_INTFACE "gf") set(BLAS_mkl_THREADING "gnu") set(BLAS_mkl_OMP "gomp") else() set(BLAS_mkl_INTFACE "intel") set(BLAS_mkl_THREADING "intel") set(BLAS_mkl_OMP "iomp5") endif() set(BLAS_mkl_LM "-lm") set(BLAS_mkl_LDL "-ldl") endif() if(BLAS_FIND_QUIETLY OR NOT BLAS_FIND_REQUIRED) find_package(Threads) else() find_package(Threads REQUIRED) endif() if(BLA_VENDOR MATCHES "_64ilp") set(BLAS_mkl_ILP_MODE "ilp64") else() set(BLAS_mkl_ILP_MODE "lp64") endif() set(BLAS_SEARCH_LIBS "") if(BLA_F95) set(BLAS_mkl_SEARCH_SYMBOL "sgemm_f95") set(_LIBRARIES BLAS95_LIBRARIES) if(WIN32) # Find the main file (32-bit or 64-bit) set(BLAS_SEARCH_LIBS_WIN_MAIN "") if(BLA_VENDOR STREQUAL "Intel10_32" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_MAIN "mkl_blas95${BLAS_mkl_DLL_SUFFIX} mkl_intel_c${BLAS_mkl_DLL_SUFFIX}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_MAIN "mkl_blas95_${BLAS_mkl_ILP_MODE}${BLAS_mkl_DLL_SUFFIX} mkl_intel_${BLAS_mkl_ILP_MODE}${BLAS_mkl_DLL_SUFFIX}") endif() # Add threading/sequential libs set(BLAS_SEARCH_LIBS_WIN_THREAD "") if(BLA_VENDOR MATCHES "^Intel10_64i?lp$" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "libguide40 mkl_intel_thread${BLAS_mkl_DLL_SUFFIX}") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "libiomp5md mkl_intel_thread${BLAS_mkl_DLL_SUFFIX}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp_seq$" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "mkl_sequential${BLAS_mkl_DLL_SUFFIX}") endif() # Cartesian product of the above foreach(MAIN ${BLAS_SEARCH_LIBS_WIN_MAIN}) foreach(THREAD ${BLAS_SEARCH_LIBS_WIN_THREAD}) list(APPEND BLAS_SEARCH_LIBS "${MAIN} ${THREAD} mkl_core${BLAS_mkl_DLL_SUFFIX}") endforeach() endforeach() else() if(BLA_VENDOR STREQUAL "Intel10_32" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS "mkl_blas95 mkl_${BLAS_mkl_INTFACE} mkl_${BLAS_mkl_THREADING}_thread mkl_core guide") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_blas95 mkl_${BLAS_mkl_INTFACE} mkl_${BLAS_mkl_THREADING}_thread mkl_core ${BLAS_mkl_END_GROUP} ${BLAS_mkl_OMP}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp$" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS "mkl_blas95 mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_THREADING}_thread mkl_core guide") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_blas95_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_THREADING}_thread mkl_core ${BLAS_mkl_END_GROUP} ${BLAS_mkl_OMP}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp_seq$" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_blas95_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_sequential mkl_core ${BLAS_mkl_END_GROUP}") endif() endif() else() set(BLAS_mkl_SEARCH_SYMBOL sgemm) set(_LIBRARIES BLAS_LIBRARIES) if(WIN32) # Find the main file (32-bit or 64-bit) set(BLAS_SEARCH_LIBS_WIN_MAIN "") if(BLA_VENDOR STREQUAL "Intel10_32" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_MAIN "mkl_intel_c${BLAS_mkl_DLL_SUFFIX}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_MAIN "mkl_intel_${BLAS_mkl_ILP_MODE}${BLAS_mkl_DLL_SUFFIX}") endif() # Add threading/sequential libs set(BLAS_SEARCH_LIBS_WIN_THREAD "") if(BLA_VENDOR MATCHES "^Intel10_64i?lp$" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "libguide40 mkl_intel_thread${BLAS_mkl_DLL_SUFFIX}") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "libiomp5md mkl_intel_thread${BLAS_mkl_DLL_SUFFIX}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp_seq$" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS_WIN_THREAD "mkl_sequential${BLAS_mkl_DLL_SUFFIX}") endif() # Cartesian product of the above foreach(MAIN ${BLAS_SEARCH_LIBS_WIN_MAIN}) foreach(THREAD ${BLAS_SEARCH_LIBS_WIN_THREAD}) list(APPEND BLAS_SEARCH_LIBS "${MAIN} ${THREAD} mkl_core${BLAS_mkl_DLL_SUFFIX}") endforeach() endforeach() else() if(BLA_VENDOR STREQUAL "Intel10_32" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS "mkl_${BLAS_mkl_INTFACE} mkl_${BLAS_mkl_THREADING}_thread mkl_core guide") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_${BLAS_mkl_INTFACE} mkl_${BLAS_mkl_THREADING}_thread mkl_core ${BLAS_mkl_END_GROUP} ${BLAS_mkl_OMP}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp$" OR BLA_VENDOR STREQUAL "All") # old version list(APPEND BLAS_SEARCH_LIBS "mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_THREADING}_thread mkl_core guide") # mkl >= 10.3 list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_${BLAS_mkl_THREADING}_thread mkl_core ${BLAS_mkl_END_GROUP} ${BLAS_mkl_OMP}") endif() if(BLA_VENDOR MATCHES "^Intel10_64i?lp_seq$" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS "${BLAS_mkl_START_GROUP} mkl_${BLAS_mkl_INTFACE}_${BLAS_mkl_ILP_MODE} mkl_sequential mkl_core ${BLAS_mkl_END_GROUP}") endif() #older vesions of intel mkl libs if(BLA_VENDOR STREQUAL "Intel" OR BLA_VENDOR STREQUAL "All") list(APPEND BLAS_SEARCH_LIBS "mkl") list(APPEND BLAS_SEARCH_LIBS "mkl_ia32") list(APPEND BLAS_SEARCH_LIBS "mkl_em64t") endif() endif() endif() if(BLA_VENDOR MATCHES "^Intel10_64_dyn$" OR BLA_VENDOR STREQUAL "All") # mkl >= 10.3 with single dynamic library list(APPEND BLAS_SEARCH_LIBS "mkl_rt") endif() # MKL uses a multitude of partially platform-specific subdirectories: if(BLA_VENDOR STREQUAL "Intel10_32") set(BLAS_mkl_ARCH_NAME "ia32") else() set(BLAS_mkl_ARCH_NAME "intel64") endif() if(WIN32) set(BLAS_mkl_OS_NAME "win") elseif(APPLE) set(BLAS_mkl_OS_NAME "mac") else() set(BLAS_mkl_OS_NAME "lin") endif() if(DEFINED ENV{MKLROOT}) set(BLAS_mkl_MKLROOT "$ENV{MKLROOT}") # If MKLROOT points to the subdirectory 'mkl', use the parent directory instead # so we can better detect other relevant libraries in 'compiler' or 'tbb': get_filename_component(BLAS_mkl_MKLROOT_LAST_DIR "${BLAS_mkl_MKLROOT}" NAME) if(BLAS_mkl_MKLROOT_LAST_DIR STREQUAL "mkl") get_filename_component(BLAS_mkl_MKLROOT "${BLAS_mkl_MKLROOT}" DIRECTORY) endif() endif() set(BLAS_mkl_LIB_PATH_SUFFIXES "compiler/lib" "compiler/lib/${BLAS_mkl_ARCH_NAME}_${BLAS_mkl_OS_NAME}" "mkl/lib" "mkl/lib/${BLAS_mkl_ARCH_NAME}_${BLAS_mkl_OS_NAME}" "lib/${BLAS_mkl_ARCH_NAME}_${BLAS_mkl_OS_NAME}") foreach(IT ${BLAS_SEARCH_LIBS}) string(REPLACE " " ";" SEARCH_LIBS ${IT}) if(NOT ${_LIBRARIES}) check_blas_libraries( ${_LIBRARIES} BLAS ${BLAS_mkl_SEARCH_SYMBOL} "" "${SEARCH_LIBS}" "${CMAKE_THREAD_LIBS_INIT};${BLAS_mkl_LM};${BLAS_mkl_LDL}" "${BLAS_mkl_MKLROOT}" "${BLAS_mkl_LIB_PATH_SUFFIXES}" ) endif() endforeach() unset(BLAS_mkl_ILP_MODE) unset(BLAS_mkl_INTFACE) unset(BLAS_mkl_THREADING) unset(BLAS_mkl_OMP) unset(BLAS_mkl_DLL_SUFFIX) unset(BLAS_mkl_LM) unset(BLAS_mkl_LDL) unset(BLAS_mkl_MKLROOT) unset(BLAS_mkl_MKLROOT_LAST_DIR) unset(BLAS_mkl_ARCH_NAME) unset(BLAS_mkl_OS_NAME) unset(BLAS_mkl_LIB_PATH_SUFFIXES) endif() endif() endif() if(BLA_F95) find_package_handle_standard_args(BLAS REQUIRED_VARS BLAS95_LIBRARIES) set(BLAS95_FOUND ${BLAS_FOUND}) if(BLAS_FOUND) set(BLAS_LIBRARIES "${BLAS95_LIBRARIES}") endif() endif() # gotoblas? (http://www.tacc.utexas.edu/tacc-projects/gotoblas2) if(BLA_VENDOR STREQUAL "Goto" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "goto2" "" "" "" ) endif() endif() # OpenBLAS? (http://www.openblas.net) if(BLA_VENDOR STREQUAL "OpenBLAS" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas" "" "" "" ) if (BLAS_LIBRARIES AND USE_OPENMP) check_openblas_omp_support() endif () endif() if (NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas_omp" "" "" "" ) endif () if (NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas_openmp" "" "" "" ) endif () if(NOT BLAS_LIBRARIES AND (CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED)) if(BLAS_FIND_QUIETLY OR NOT BLAS_FIND_REQUIRED) find_package(Threads) else() find_package(Threads REQUIRED) endif() check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas" "${CMAKE_THREAD_LIBS_INIT}" "" "" ) if (BLAS_LIBRARIES AND USE_OPENMP) check_openblas_omp_support() endif () if (NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas_omp" "${CMAKE_THREAD_LIBS_INIT}" "" "" ) endif () if (NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "openblas_openmp" "${CMAKE_THREAD_LIBS_INIT}" "" "" ) endif () endif() endif() # ArmPL blas library? (https://developer.arm.com/tools-and-software/server-and-hpc/compile/arm-compiler-for-linux/arm-performance-libraries) if(BLA_VENDOR MATCHES "Arm" OR BLA_VENDOR STREQUAL "All") # Check for 64bit Integer support if(BLA_VENDOR MATCHES "_ilp64") set(BLAS_armpl_LIB "armpl_ilp64") else() set(BLAS_armpl_LIB "armpl_lp64") endif() # Check for OpenMP support, VIA BLA_VENDOR of Arm_mp or Arm_ipl64_mp if(BLA_VENDOR MATCHES "_mp") set(BLAS_armpl_LIB "${BLAS_armpl_LIB}_mp") endif() if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "${BLAS_armpl_LIB}" "" "" "" ) endif() endif() # FLAME's blis library? (https://github.com/flame/blis) if(BLA_VENDOR STREQUAL "FLAME" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "blis" "" "" "" ) endif() endif() # BLAS in the ATLAS library? (http://math-atlas.sourceforge.net/) if(BLA_VENDOR STREQUAL "ATLAS" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS dgemm "" "blas;f77blas;atlas" "" "" "" ) endif() endif() # BLAS in PhiPACK libraries? (requires generic BLAS lib, too) if(BLA_VENDOR STREQUAL "PhiPACK" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "sgemm;dgemm;blas" "" "" "" ) endif() endif() # BLAS in Alpha CXML library? if(BLA_VENDOR STREQUAL "CXML" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "cxml" "" "" "" ) endif() endif() # BLAS in Alpha DXML library? (now called CXML, see above) if(BLA_VENDOR STREQUAL "DXML" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "dxml" "" "" "" ) endif() endif() # BLAS in Sun Performance library? if(BLA_VENDOR STREQUAL "SunPerf" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "-xlic_lib=sunperf" "sunperf;sunmath" "" "" "" ) if(BLAS_LIBRARIES) set(BLAS_LINKER_FLAGS "-xlic_lib=sunperf") endif() endif() endif() # BLAS in SCSL library? (SGI/Cray Scientific Library) if(BLA_VENDOR STREQUAL "SCSL" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "scsl" "" "" "" ) endif() endif() # BLAS in SGIMATH library? if(BLA_VENDOR STREQUAL "SGIMATH" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "complib.sgimath" "" "" "" ) endif() endif() # BLAS in IBM ESSL library? (requires generic BLAS lib, too) if(BLA_VENDOR STREQUAL "IBMESSL" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "essl;blas" "" "" "" ) endif() endif() # BLAS in acml library? if(BLA_VENDOR MATCHES "ACML" OR BLA_VENDOR STREQUAL "All") if(((BLA_VENDOR STREQUAL "ACML") AND (NOT BLAS_ACML_LIB_DIRS)) OR ((BLA_VENDOR STREQUAL "ACML_MP") AND (NOT BLAS_ACML_MP_LIB_DIRS)) OR ((BLA_VENDOR STREQUAL "ACML_GPU") AND (NOT BLAS_ACML_GPU_LIB_DIRS)) ) # try to find acml in "standard" paths if(WIN32) file(GLOB _ACML_ROOT "C:/AMD/acml*/ACML-EULA.txt") else() file(GLOB _ACML_ROOT "/opt/acml*/ACML-EULA.txt") endif() if(WIN32) file(GLOB _ACML_GPU_ROOT "C:/AMD/acml*/GPGPUexamples") else() file(GLOB _ACML_GPU_ROOT "/opt/acml*/GPGPUexamples") endif() list(GET _ACML_ROOT 0 _ACML_ROOT) list(GET _ACML_GPU_ROOT 0 _ACML_GPU_ROOT) if(_ACML_ROOT) get_filename_component(_ACML_ROOT ${_ACML_ROOT} PATH) if(SIZEOF_INTEGER EQUAL 8) set(_ACML_PATH_SUFFIX "_int64") else() set(_ACML_PATH_SUFFIX "") endif() if(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") set(_ACML_COMPILER32 "ifort32") set(_ACML_COMPILER64 "ifort64") elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "SunPro") set(_ACML_COMPILER32 "sun32") set(_ACML_COMPILER64 "sun64") elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI") set(_ACML_COMPILER32 "pgi32") if(WIN32) set(_ACML_COMPILER64 "win64") else() set(_ACML_COMPILER64 "pgi64") endif() elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Open64") # 32 bit builds not supported on Open64 but for code simplicity # We'll just use the same directory twice set(_ACML_COMPILER32 "open64_64") set(_ACML_COMPILER64 "open64_64") elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "NAG") set(_ACML_COMPILER32 "nag32") set(_ACML_COMPILER64 "nag64") else() set(_ACML_COMPILER32 "gfortran32") set(_ACML_COMPILER64 "gfortran64") endif() if(BLA_VENDOR STREQUAL "ACML_MP") set(_ACML_MP_LIB_DIRS "${_ACML_ROOT}/${_ACML_COMPILER32}_mp${_ACML_PATH_SUFFIX}/lib" "${_ACML_ROOT}/${_ACML_COMPILER64}_mp${_ACML_PATH_SUFFIX}/lib") else() set(_ACML_LIB_DIRS "${_ACML_ROOT}/${_ACML_COMPILER32}${_ACML_PATH_SUFFIX}/lib" "${_ACML_ROOT}/${_ACML_COMPILER64}${_ACML_PATH_SUFFIX}/lib") endif() endif() elseif(BLAS_${BLA_VENDOR}_LIB_DIRS) set(_${BLA_VENDOR}_LIB_DIRS ${BLAS_${BLA_VENDOR}_LIB_DIRS}) endif() if(BLA_VENDOR STREQUAL "ACML_MP") foreach(BLAS_ACML_MP_LIB_DIRS ${_ACML_MP_LIB_DIRS}) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml_mp;acml_mv" "" ${BLAS_ACML_MP_LIB_DIRS} "" ) if(BLAS_LIBRARIES) break() endif() endforeach() elseif(BLA_VENDOR STREQUAL "ACML_GPU") foreach(BLAS_ACML_GPU_LIB_DIRS ${_ACML_GPU_LIB_DIRS}) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml;acml_mv;CALBLAS" "" ${BLAS_ACML_GPU_LIB_DIRS} "" ) if(BLAS_LIBRARIES) break() endif() endforeach() else() foreach(BLAS_ACML_LIB_DIRS ${_ACML_LIB_DIRS}) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml;acml_mv" "" ${BLAS_ACML_LIB_DIRS} "" ) if(BLAS_LIBRARIES) break() endif() endforeach() endif() # Either acml or acml_mp should be in LD_LIBRARY_PATH but not both if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml;acml_mv" "" "" "" ) endif() if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml_mp;acml_mv" "" "" "" ) endif() if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "acml;acml_mv;CALBLAS" "" "" "" ) endif() endif() # ACML # Apple BLAS library? if(BLA_VENDOR STREQUAL "Apple" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS dgemm "" "Accelerate" "" "" "" ) endif() endif() # Apple NAS (vecLib) library? if(BLA_VENDOR STREQUAL "NAS" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS dgemm "" "vecLib" "" "" "" ) endif() endif() # Generic BLAS library? if(BLA_VENDOR STREQUAL "Generic" OR BLA_VENDOR STREQUAL "All") if(NOT BLAS_LIBRARIES) check_blas_libraries( BLAS_LIBRARIES BLAS sgemm "" "blas" "" "" "" ) endif() endif() if(NOT BLA_F95) find_package_handle_standard_args(BLAS REQUIRED_VARS BLAS_LIBRARIES) endif() # On compilers that implicitly link BLAS (such as ftn, cc, and CC on Cray HPC machines) # we used a placeholder for empty BLAS_LIBRARIES to get through our logic above. if(BLAS_LIBRARIES STREQUAL "BLAS_LIBRARIES-PLACEHOLDER-FOR-EMPTY-LIBRARIES") set(BLAS_LIBRARIES "") endif() cmake_pop_check_state() set(CMAKE_FIND_LIBRARY_SUFFIXES ${_blas_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) dbcsr-2.8.0/cmake/FindLAPACK.cmake000066400000000000000000000365251472627742600164700ustar00rootroot00000000000000# Distributed under the OSI-approved BSD 3-Clause License. See accompanying # file Copyright.txt or https://cmake.org/licensing for details. #[=======================================================================[.rst: FindLAPACK ---------- Find Linear Algebra PACKage (LAPACK) library This module finds an installed Fortran library that implements the LAPACK linear-algebra interface (see http://www.netlib.org/lapack/). The approach follows that taken for the ``autoconf`` macro file, ``acx_lapack.m4`` (distributed at http://ac-archive.sourceforge.net/ac-archive/acx_lapack.html). Input Variables ^^^^^^^^^^^^^^^ The following variables may be set to influence this module's behavior: ``BLA_STATIC`` if ``ON`` use static linkage ``BLA_VENDOR`` If set, checks only the specified vendor, if not set checks all the possibilities. List of vendors valid in this module: * ``OpenBLAS`` * ``FLAME`` * ``Intel10_32`` (intel mkl v10 32 bit) * ``Intel10_64lp`` (intel mkl v10+ 64 bit, threaded code, lp64 model) * ``Intel10_64lp_seq`` (intel mkl v10+ 64 bit, sequential code, lp64 model) * ``Intel10_64ilp`` (intel mkl v10+ 64 bit, threaded code, ilp64 model) * ``Intel10_64ilp_seq`` (intel mkl v10+ 64 bit, sequential code, ilp64 model) * ``Intel10_64_dyn`` (intel mkl v10+ 64 bit, single dynamic library) * ``Intel`` (obsolete versions of mkl 32 and 64 bit) * ``ACML`` * ``Apple`` * ``NAS`` * ``Arm`` * ``Arm_mp`` * ``Arm_ilp64`` * ``Arm_ilp64_mp`` * ``Generic`` ``BLA_F95`` if ``ON`` tries to find the BLAS95/LAPACK95 interfaces Result Variables ^^^^^^^^^^^^^^^^ This module defines the following variables: ``LAPACK_FOUND`` library implementing the LAPACK interface is found ``LAPACK_LINKER_FLAGS`` uncached list of required linker flags (excluding ``-l`` and ``-L``). ``LAPACK_LIBRARIES`` uncached list of libraries (using full path name) to link against to use LAPACK ``LAPACK95_LIBRARIES`` uncached list of libraries (using full path name) to link against to use LAPACK95 ``LAPACK95_FOUND`` library implementing the LAPACK95 interface is found .. note:: C, CXX or Fortran must be enabled to detect a BLAS/LAPACK library. C or CXX must be enabled to use Intel Math Kernel Library (MKL). For example, to use Intel MKL libraries and/or Intel compiler: .. code-block:: cmake set(BLA_VENDOR Intel10_64lp) find_package(LAPACK) #]=======================================================================] # Check the language being used if(NOT (CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED OR CMAKE_Fortran_COMPILER_LOADED)) if(LAPACK_FIND_REQUIRED) message(FATAL_ERROR "FindLAPACK requires Fortran, C, or C++ to be enabled.") else() message(STATUS "Looking for LAPACK... - NOT found (Unsupported languages)") return() endif() endif() if(CMAKE_Fortran_COMPILER_LOADED) include(CheckFortranFunctionExists) else() include(CheckFunctionExists) endif() include(CMakePushCheckState) cmake_push_check_state() set(CMAKE_REQUIRED_QUIET ${LAPACK_FIND_QUIETLY}) set(LAPACK_FOUND FALSE) set(LAPACK95_FOUND FALSE) set(_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES}) if(BLA_STATIC) if(WIN32) set(CMAKE_FIND_LIBRARY_SUFFIXES .lib ${CMAKE_FIND_LIBRARY_SUFFIXES}) else() set(CMAKE_FIND_LIBRARY_SUFFIXES .a ${CMAKE_FIND_LIBRARY_SUFFIXES}) endif() else() if(CMAKE_SYSTEM_NAME STREQUAL "Linux") # for ubuntu's libblas3gf and liblapack3gf packages set(CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES} .so.3gf) endif() endif() # TODO: move this stuff to a separate module macro(CHECK_LAPACK_LIBRARIES LIBRARIES _prefix _name _flags _list _threadlibs _addlibdir _subdirs _blas) # This macro checks for the existence of the combination of fortran libraries # given by _list. If the combination is found, this macro checks (using the # Check_Fortran_Function_Exists macro) whether can link against that library # combination using the name of a routine given by _name using the linker # flags given by _flags. If the combination of libraries is found and passes # the link test, LIBRARIES is set to the list of complete library paths that # have been found. Otherwise, LIBRARIES is set to FALSE. # N.B. _prefix is the prefix applied to the names of all cached variables that # are generated internally and marked advanced by this macro. # _addlibdir is a list of additional search paths. _subdirs is a list of path # suffixes to be used by find_library(). set(_libraries_work TRUE) set(${LIBRARIES}) set(_combined_name) set(_extaddlibdir "${_addlibdir}") if(WIN32) list(APPEND _extaddlibdir ENV LIB) elseif(APPLE) list(APPEND _extaddlibdir ENV DYLD_LIBRARY_PATH) else() list(APPEND _extaddlibdir ENV LD_LIBRARY_PATH) endif() list(APPEND _extaddlibdir "${CMAKE_C_IMPLICIT_LINK_DIRECTORIES}") foreach(_library ${_list}) if(_library MATCHES "^-Wl,--(start|end)-group$") # Respect linker flags like --start/end-group (required by MKL) set(${LIBRARIES} ${${LIBRARIES}} "${_library}") else() set(_combined_name ${_combined_name}_${_library}) if(_libraries_work) find_library(${_prefix}_${_library}_LIBRARY NAMES ${_library} PATHS ${_extaddlibdir} PATH_SUFFIXES ${_subdirs} ) #message("DEBUG: find_library(${_library}) got ${${_prefix}_${_library}_LIBRARY}") mark_as_advanced(${_prefix}_${_library}_LIBRARY) set(${LIBRARIES} ${${LIBRARIES}} ${${_prefix}_${_library}_LIBRARY}) set(_libraries_work ${${_prefix}_${_library}_LIBRARY}) endif() endif() endforeach() if(_libraries_work) # Test this combination of libraries. set(CMAKE_REQUIRED_LIBRARIES ${_flags} ${${LIBRARIES}} ${_blas} ${_threadlibs}) #message("DEBUG: CMAKE_REQUIRED_LIBRARIES = ${CMAKE_REQUIRED_LIBRARIES}") if(CMAKE_Fortran_COMPILER_LOADED) check_fortran_function_exists("${_name}" ${_prefix}${_combined_name}_WORKS) else() check_function_exists("${_name}_" ${_prefix}${_combined_name}_WORKS) endif() set(CMAKE_REQUIRED_LIBRARIES) set(_libraries_work ${${_prefix}${_combined_name}_WORKS}) endif() if(_libraries_work) if("${_list}${_blas}" STREQUAL "") set(${LIBRARIES} "${LIBRARIES}-PLACEHOLDER-FOR-EMPTY-LIBRARIES") else() set(${LIBRARIES} ${${LIBRARIES}} ${_blas} ${_threadlibs}) endif() else() set(${LIBRARIES} FALSE) endif() #message("DEBUG: ${LIBRARIES} = ${${LIBRARIES}}") endmacro() set(LAPACK_LINKER_FLAGS) set(LAPACK_LIBRARIES) set(LAPACK95_LIBRARIES) if(LAPACK_FIND_QUIETLY OR NOT LAPACK_FIND_REQUIRED) find_package(BLAS) else() find_package(BLAS REQUIRED) endif() if(BLAS_FOUND) set(LAPACK_LINKER_FLAGS ${BLAS_LINKER_FLAGS}) if(NOT $ENV{BLA_VENDOR} STREQUAL "") set(BLA_VENDOR $ENV{BLA_VENDOR}) else() if(NOT BLA_VENDOR) set(BLA_VENDOR "All") endif() endif() # LAPACK in the Intel MKL 10+ library? if(BLA_VENDOR MATCHES "Intel" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) if(CMAKE_C_COMPILER_LOADED OR CMAKE_CXX_COMPILER_LOADED) # System-specific settings if(NOT WIN32) set(LAPACK_mkl_LM "-lm") set(LAPACK_mkl_LDL "-ldl") endif() if(LAPACK_FIND_QUIETLY OR NOT LAPACK_FIND_REQUIRED) find_package(Threads) else() find_package(Threads REQUIRED) endif() if(BLA_VENDOR MATCHES "_64ilp") set(LAPACK_mkl_ILP_MODE "ilp64") else() set(LAPACK_mkl_ILP_MODE "lp64") endif() set(LAPACK_SEARCH_LIBS "") if(BLA_F95) set(LAPACK_mkl_SEARCH_SYMBOL "cheev_f95") set(_LIBRARIES LAPACK95_LIBRARIES) set(_BLAS_LIBRARIES ${BLAS95_LIBRARIES}) # old list(APPEND LAPACK_SEARCH_LIBS "mkl_lapack95") # new >= 10.3 list(APPEND LAPACK_SEARCH_LIBS "mkl_intel_c") list(APPEND LAPACK_SEARCH_LIBS "mkl_lapack95_${LAPACK_mkl_ILP_MODE}") else() set(LAPACK_mkl_SEARCH_SYMBOL "cheev") set(_LIBRARIES LAPACK_LIBRARIES) set(_BLAS_LIBRARIES ${BLAS_LIBRARIES}) # old and new >= 10.3 list(APPEND LAPACK_SEARCH_LIBS "mkl_lapack") endif() # MKL uses a multitude of partially platform-specific subdirectories: if(BLA_VENDOR STREQUAL "Intel10_32") set(LAPACK_mkl_ARCH_NAME "ia32") else() set(LAPACK_mkl_ARCH_NAME "intel64") endif() if(WIN32) set(LAPACK_mkl_OS_NAME "win") elseif(APPLE) set(LAPACK_mkl_OS_NAME "mac") else() set(LAPACK_mkl_OS_NAME "lin") endif() if(DEFINED ENV{MKLROOT}) set(LAPACK_mkl_MKLROOT "$ENV{MKLROOT}") # If MKLROOT points to the subdirectory 'mkl', use the parent directory instead # so we can better detect other relevant libraries in 'compiler' or 'tbb': get_filename_component(LAPACK_mkl_MKLROOT_LAST_DIR "${LAPACK_mkl_MKLROOT}" NAME) if(LAPACK_mkl_MKLROOT_LAST_DIR STREQUAL "mkl") get_filename_component(LAPACK_mkl_MKLROOT "${LAPACK_mkl_MKLROOT}" DIRECTORY) endif() endif() set(LAPACK_mkl_LIB_PATH_SUFFIXES "compiler/lib" "compiler/lib/${LAPACK_mkl_ARCH_NAME}_${LAPACK_mkl_OS_NAME}" "mkl/lib" "mkl/lib/${LAPACK_mkl_ARCH_NAME}_${LAPACK_mkl_OS_NAME}" "lib/${LAPACK_mkl_ARCH_NAME}_${LAPACK_mkl_OS_NAME}") # First try empty lapack libs if(NOT ${_LIBRARIES}) check_lapack_libraries( ${_LIBRARIES} LAPACK ${LAPACK_mkl_SEARCH_SYMBOL} "" "" "${CMAKE_THREAD_LIBS_INIT};${LAPACK_mkl_LM};${LAPACK_mkl_LDL}" "${LAPACK_mkl_MKLROOT}" "${LAPACK_mkl_LIB_PATH_SUFFIXES}" "${_BLAS_LIBRARIES}" ) endif() # Then try the search libs foreach(IT ${LAPACK_SEARCH_LIBS}) string(REPLACE " " ";" SEARCH_LIBS ${IT}) if(NOT ${_LIBRARIES}) check_lapack_libraries( ${_LIBRARIES} LAPACK ${LAPACK_mkl_SEARCH_SYMBOL} "" "${SEARCH_LIBS}" "${CMAKE_THREAD_LIBS_INIT};${LAPACK_mkl_LM};${LAPACK_mkl_LDL}" "${LAPACK_mkl_MKLROOT}" "${LAPACK_mkl_LIB_PATH_SUFFIXES}" "${_BLAS_LIBRARIES}" ) endif() endforeach() unset(LAPACK_mkl_ILP_MODE) unset(LAPACK_mkl_SEARCH_SYMBOL) unset(LAPACK_mkl_LM) unset(LAPACK_mkl_LDL) unset(LAPACK_mkl_MKLROOT) unset(LAPACK_mkl_ARCH_NAME) unset(LAPACK_mkl_OS_NAME) unset(LAPACK_mkl_LIB_PATH_SUFFIXES) endif() endif() endif() # gotoblas? (http://www.tacc.utexas.edu/tacc-projects/gotoblas2) if(BLA_VENDOR STREQUAL "Goto" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "goto2" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # OpenBLAS? (http://www.openblas.net) if(BLA_VENDOR STREQUAL "OpenBLAS" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "openblas" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # ArmPL? (https://developer.arm.com/tools-and-software/server-and-hpc/compile/arm-compiler-for-linux/arm-performance-libraries) if(BLA_VENDOR MATCHES "Arm" OR BLA_VENDOR STREQUAL "All") # Check for 64bit Integer support if(BLA_VENDOR MATCHES "_ilp64") set(LAPACK_armpl_LIB "armpl_ilp64") else() set(LAPACK_armpl_LIB "armpl_lp64") endif() # Check for OpenMP support, VIA BLA_VENDOR of Arm_mp or Arm_ipl64_mp if(BLA_VENDOR MATCHES "_mp") set(LAPACK_armpl_LIB "${LAPACK_armpl_LIB}_mp") endif() if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "${LAPACK_armpl_LIB}" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # FLAME's blis library? (https://github.com/flame/blis) if(BLA_VENDOR STREQUAL "FLAME" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "flame" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # BLAS in acml library? if(BLA_VENDOR MATCHES "ACML" OR BLA_VENDOR STREQUAL "All") if(BLAS_LIBRARIES MATCHES ".+acml.+") set(LAPACK_LIBRARIES ${BLAS_LIBRARIES}) endif() endif() # Apple LAPACK library? if(BLA_VENDOR STREQUAL "Apple" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "Accelerate" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # Apple NAS (vecLib) library? if(BLA_VENDOR STREQUAL "NAS" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "vecLib" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() # Generic LAPACK library? if(BLA_VENDOR STREQUAL "Generic" OR BLA_VENDOR STREQUAL "ATLAS" OR BLA_VENDOR STREQUAL "All") if(NOT LAPACK_LIBRARIES) check_lapack_libraries( LAPACK_LIBRARIES LAPACK cheev "" "lapack" "" "" "" "${BLAS_LIBRARIES}" ) endif() endif() else() message(STATUS "LAPACK requires BLAS") endif() if(BLA_F95) if(LAPACK95_LIBRARIES) set(LAPACK95_FOUND TRUE) else() set(LAPACK95_FOUND FALSE) endif() if(NOT LAPACK_FIND_QUIETLY) if(LAPACK95_FOUND) message(STATUS "A library with LAPACK95 API found.") else() if(LAPACK_FIND_REQUIRED) message(FATAL_ERROR "A required library with LAPACK95 API not found. Please specify library location." ) else() message(STATUS "A library with LAPACK95 API not found. Please specify library location." ) endif() endif() endif() set(LAPACK_FOUND "${LAPACK95_FOUND}") set(LAPACK_LIBRARIES "${LAPACK95_LIBRARIES}") else() if(LAPACK_LIBRARIES) set(LAPACK_FOUND TRUE) else() set(LAPACK_FOUND FALSE) endif() if(NOT LAPACK_FIND_QUIETLY) if(LAPACK_FOUND) message(STATUS "A library with LAPACK API found.") else() if(LAPACK_FIND_REQUIRED) message(FATAL_ERROR "A required library with LAPACK API not found. Please specify library location." ) else() message(STATUS "A library with LAPACK API not found. Please specify library location." ) endif() endif() endif() endif() # On compilers that implicitly link LAPACK (such as ftn, cc, and CC on Cray HPC machines) # we used a placeholder for empty LAPACK_LIBRARIES to get through our logic above. if(LAPACK_LIBRARIES STREQUAL "LAPACK_LIBRARIES-PLACEHOLDER-FOR-EMPTY-LIBRARIES") set(LAPACK_LIBRARIES "") endif() cmake_pop_check_state() set(CMAKE_FIND_LIBRARY_SUFFIXES ${_lapack_ORIG_CMAKE_FIND_LIBRARY_SUFFIXES}) dbcsr-2.8.0/cmake/GetGitRevisionDescription.cmake000066400000000000000000000120031472627742600220230ustar00rootroot00000000000000# - Returns a version string from Git # # These functions force a re-configure on each git commit so that you can # trust the values of the variables in your build system. # # get_git_head_revision( [ ...]) # # Returns the refspec and sha hash of the current head revision # # git_describe( [ ...]) # # Returns the results of git describe on the source tree, and adjusting # the output so that it tests false if an error occurs. # # git_get_exact_tag( [ ...]) # # Returns the results of git describe --exact-match on the source tree, # and adjusting the output so that it tests false if there was no exact # matching tag. # # git_local_changes() # # Returns either "CLEAN" or "DIRTY" with respect to uncommitted changes. # Uses the return code of "git diff-index --quiet HEAD --". # Does not regard untracked files. # # Requires CMake 2.6 or newer (uses the 'function' command) # # Original Author: # 2009-2010 Ryan Pavlik # http://academic.cleardefinition.com # Iowa State University HCI Graduate Program/VRAC # # Copyright Iowa State University 2009-2010. # Distributed under the Boost Software License, Version 1.0. # (See accompanying file LICENSE_1_0.txt or copy at # http://www.boost.org/LICENSE_1_0.txt) if(__get_git_revision_description) return() endif() set(__get_git_revision_description YES) # We must run the following at "include" time, not at function call time, # to find the path to this module rather than the path to a calling list file get_filename_component(_gitdescmoddir ${CMAKE_CURRENT_LIST_FILE} PATH) function(get_git_head_revision _refspecvar _hashvar) set(GIT_PARENT_DIR "${CMAKE_CURRENT_SOURCE_DIR}") set(GIT_DIR "${GIT_PARENT_DIR}/.git") while(NOT EXISTS "${GIT_DIR}") # .git dir not found, search parent directories set(GIT_PREVIOUS_PARENT "${GIT_PARENT_DIR}") get_filename_component(GIT_PARENT_DIR ${GIT_PARENT_DIR} PATH) if(GIT_PARENT_DIR STREQUAL GIT_PREVIOUS_PARENT) # We have reached the root directory, we are not in git set(${_refspecvar} "GITDIR-NOTFOUND" PARENT_SCOPE) set(${_hashvar} "GITDIR-NOTFOUND" PARENT_SCOPE) return() endif() set(GIT_DIR "${GIT_PARENT_DIR}/.git") endwhile() # check if this is a submodule if(NOT IS_DIRECTORY ${GIT_DIR}) file(READ ${GIT_DIR} submodule) string(REGEX REPLACE "gitdir: (.*)\n$" "\\1" GIT_DIR_RELATIVE ${submodule}) get_filename_component(SUBMODULE_DIR ${GIT_DIR} PATH) get_filename_component(GIT_DIR ${SUBMODULE_DIR}/${GIT_DIR_RELATIVE} ABSOLUTE) endif() if(NOT IS_DIRECTORY "${GIT_DIR}") file(READ ${GIT_DIR} worktree) string(REGEX REPLACE "gitdir: (.*)worktrees(.*)\n$" "\\1" GIT_DIR ${worktree}) endif() set(GIT_DATA "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/git-data") if(NOT EXISTS "${GIT_DATA}") file(MAKE_DIRECTORY "${GIT_DATA}") endif() if(NOT EXISTS "${GIT_DIR}/HEAD") return() endif() set(HEAD_FILE "${GIT_DATA}/HEAD") configure_file("${GIT_DIR}/HEAD" "${HEAD_FILE}" COPYONLY) configure_file("${_gitdescmoddir}/GetGitRevisionDescription.cmake.in" "${GIT_DATA}/grabRef.cmake" @ONLY) include("${GIT_DATA}/grabRef.cmake") set(${_refspecvar} "${HEAD_REF}" PARENT_SCOPE) set(${_hashvar} "${HEAD_HASH}" PARENT_SCOPE) endfunction() function(git_describe _var) if(NOT GIT_FOUND) find_package(Git QUIET) endif() get_git_head_revision(refspec hash) if(NOT GIT_FOUND) set(${_var} "GIT-NOTFOUND" PARENT_SCOPE) return() endif() if(NOT hash) set(${_var} "HEAD-HASH-NOTFOUND" PARENT_SCOPE) return() endif() # TODO sanitize #if((${ARGN}" MATCHES "&&") OR # (ARGN MATCHES "||") OR # (ARGN MATCHES "\\;")) # message("Please report the following error to the project!") # message(FATAL_ERROR "Looks like someone's doing something nefarious with git_describe! Passed arguments ${ARGN}") #endif() #message(STATUS "Arguments to execute_process: ${ARGN}") execute_process(COMMAND "${GIT_EXECUTABLE}" describe ${hash} ${ARGN} WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}" RESULT_VARIABLE res OUTPUT_VARIABLE out ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) if(NOT res EQUAL 0) set(out "${out}-${res}-NOTFOUND") endif() set(${_var} "${out}" PARENT_SCOPE) endfunction() function(git_get_exact_tag _var) git_describe(out --exact-match ${ARGN}) set(${_var} "${out}" PARENT_SCOPE) endfunction() function(git_local_changes _var) if(NOT GIT_FOUND) find_package(Git QUIET) endif() get_git_head_revision(refspec hash) if(NOT GIT_FOUND) set(${_var} "GIT-NOTFOUND" PARENT_SCOPE) return() endif() if(NOT hash) set(${_var} "HEAD-HASH-NOTFOUND" PARENT_SCOPE) return() endif() execute_process(COMMAND "${GIT_EXECUTABLE}" diff-index --quiet HEAD -- WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}" RESULT_VARIABLE res OUTPUT_VARIABLE out ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) if(res EQUAL 0) set(${_var} "CLEAN" PARENT_SCOPE) else() set(${_var} "DIRTY" PARENT_SCOPE) endif() endfunction() dbcsr-2.8.0/cmake/GetGitRevisionDescription.cmake.in000066400000000000000000000024031472627742600224330ustar00rootroot00000000000000# # Internal file for GetGitRevisionDescription.cmake # # Requires CMake 2.6 or newer (uses the 'function' command) # # Original Author: # 2009-2010 Ryan Pavlik # http://academic.cleardefinition.com # Iowa State University HCI Graduate Program/VRAC # # Copyright Iowa State University 2009-2010. # Distributed under the Boost Software License, Version 1.0. # (See accompanying file LICENSE_1_0.txt or copy at # http://www.boost.org/LICENSE_1_0.txt) set(HEAD_HASH) file(READ "@HEAD_FILE@" HEAD_CONTENTS LIMIT 1024) string(STRIP "${HEAD_CONTENTS}" HEAD_CONTENTS) if(HEAD_CONTENTS MATCHES "ref") # named branch string(REPLACE "ref: " "" HEAD_REF "${HEAD_CONTENTS}") if(EXISTS "@GIT_DIR@/${HEAD_REF}") configure_file("@GIT_DIR@/${HEAD_REF}" "@GIT_DATA@/head-ref" COPYONLY) else() configure_file("@GIT_DIR@/packed-refs" "@GIT_DATA@/packed-refs" COPYONLY) file(READ "@GIT_DATA@/packed-refs" PACKED_REFS) if(${PACKED_REFS} MATCHES "([0-9a-z]*) ${HEAD_REF}") set(HEAD_HASH "${CMAKE_MATCH_1}") endif() endif() else() # detached HEAD configure_file("@GIT_DIR@/HEAD" "@GIT_DATA@/head-ref" COPYONLY) endif() if(NOT HEAD_HASH) file(READ "@GIT_DATA@/head-ref" HEAD_HASH LIMIT 1024) string(STRIP "${HEAD_HASH}" HEAD_HASH) endif() dbcsr-2.8.0/cmake/compiler-tests/000077500000000000000000000000001472627742600166715ustar00rootroot00000000000000dbcsr-2.8.0/cmake/compiler-tests/f2008-block_construct.f90000066400000000000000000000015601472627742600231460ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! program main try: block exit try end block try end program dbcsr-2.8.0/cmake/compiler-tests/f2008-contiguous.f90000066400000000000000000000022111472627742600221410ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! program main implicit none ! test whether the compiler supports the CONTIGUOUS keyword integer, allocatable, target :: targ(:) integer, contiguous, pointer :: ptr(:) ! allocated data is always contiguous allocate (targ(10)) ptr => targ ! IS_CONTIGUOUS was implemented in gcc-9 and is therefore not tested for yet end program dbcsr-2.8.0/cmake/compiler-tests/f2008-norm2.f90000066400000000000000000000016371472627742600210120ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! program main implicit none real :: x(2) = [real :: 3, 4] if (abs(norm2(x) - 5.) > 1.0D-5) stop 1 end program dbcsr-2.8.0/cmake/compiler-tests/f95-reshape-order-allocatable.f90000066400000000000000000000021141472627742600246110ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! program test_reshape integer, dimension(4) :: x = [1, 2, 3, 4] integer, dimension(:), allocatable :: order allocate (order(2)) order(:) = [2, 1] ! PGI <= 19.10 does not accept allocatables for the order parameter print *, reshape(x, shape=[2, 2], order=order) end program dbcsr-2.8.0/cmake/fypp-sources.cmake000066400000000000000000000057561472627742600173750ustar00rootroot00000000000000add_custom_target(fypp) # common target for all fypp calls # Use a system-provided fypp if available, otherwise the bundled one find_program( FYPP_EXECUTABLE fypp DOC "The FYPP preprocessor" PATHS ../tools/build_utils/fypp/bin) if (NOT FYPP_EXECUTABLE) message(FATAL_ERROR "Failed to find the FYPP preprocessor.") else () message(STATUS "FYPP preprocessor found.") endif () if ((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_GENERATOR STREQUAL "Ninja") AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) set(fypp_flags --line-numbering --line-marker-format=gfortran5) elseif (CMAKE_BUILD_TYPE MATCHES COVERAGE) message( WARNING "Coverage build requested but your environment does not support Line Control directives in Fypp" ) message( WARNING "You need CMake 3.16+, Ninja (CMake-patched) and gfortran 5+ for this to work!" ) # otherwise the referenced lines in the Coverage report point to either the # original (unexpanded files) or to the Fypped sources which may then not be # picked up by the postprocessing tools. CMake 3.16+ and Ninja are needed # since older CMake (or CMake with make) are unable to parse Line Control # directives within line-continued USE stmts, see # https://gitlab.kitware.com/cmake/cmake/issues/18188 endif () function (ADD_FYPP_SOURCES OUTVAR) set(outfiles) foreach (f ${ARGN}) # first we might need to make the input file absolute get_filename_component(f "${f}" ABSOLUTE) get_filename_component(ext "${f}" EXT) # get the relative path of the file to the current source dir file(RELATIVE_PATH rf "${CMAKE_CURRENT_SOURCE_DIR}" "${f}") # set the output filename of fypped sources set(of "${CMAKE_CURRENT_BINARY_DIR}/${rf}") # create the output directory if it doesn't exist get_filename_component(d "${of}" PATH) if (NOT IS_DIRECTORY "${d}") file(MAKE_DIRECTORY "${d}") endif () if ("${f}" MATCHES ".F$") # append the output file to the list of outputs list(APPEND outfiles "${of}") # now add the custom command to generate the output file add_custom_command( OUTPUT "${of}" COMMAND ${Python_EXECUTABLE} ${FYPP_EXECUTABLE} ARGS ${fypp_flags} "${f}" "${of}" MAIN_DEPENDENCY "${f}" VERBATIM) elseif ("${f}" MATCHES ".h$") # append the output file to the list of outputs list(APPEND outfiles "${of}") # now add the custom command to generate the output file add_custom_command( OUTPUT "${of}" COMMAND ${Python_EXECUTABLE} ${FYPP_EXECUTABLE} ARGS "-F" "${f}" "${of}" DEPENDS "${f}") else () configure_file("${f}" "${of}" COPYONLY) endif () endforeach () # build a custom target to fypp seperately (required for example by the doc # target) add_custom_target("fypp_${OUTVAR}" DEPENDS ${outfiles}) add_dependencies(fypp "fypp_${OUTVAR}") # set the output list in the calling scope set(${OUTVAR} ${outfiles} PARENT_SCOPE) endfunction () dbcsr-2.8.0/docs/000077500000000000000000000000001472627742600135675ustar00rootroot00000000000000dbcsr-2.8.0/docs/CMakeLists.txt000066400000000000000000000016061472627742600163320ustar00rootroot00000000000000# ================================================================================================= # FORD - DOCUMENTATION GENERATION find_program( FORD_EXE ford DOC "path to the ford executable (required to generate the documentation)") # Copy the FORD project-file into the build directory set(FORD_PROJECT_FILE "${CMAKE_BINARY_DIR}/DBCSR.md") configure_file(${CMAKE_SOURCE_DIR}/DBCSR.md "${FORD_PROJECT_FILE}") # Copy the FORD project-file into the build directory add_custom_target( doc COMMENT "Generating API documentation and doc pages" COMMAND "${FORD_EXE}" "${FORD_PROJECT_FILE}" VERBATIM) if (BUILD_TESTING) add_dependencies(doc doc_copy_tests) endif () if (WITH_C_API AND WITH_EXAMPLES) add_dependencies(doc doc_copy_examples) endif () add_dependencies(doc fypp) # only depend on the fypp step to avoid building # everything just for the docs dbcsr-2.8.0/docs/guide/000077500000000000000000000000001472627742600146645ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/1-DBCSR/000077500000000000000000000000001472627742600156575ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/1-DBCSR/index.md000066400000000000000000000007501472627742600173120ustar00rootroot00000000000000title: DBCSR # DBCSR DBCSR is a sparse matrix library designed to efficiently perform sparse matrix-matrix multiplication, among other operations. It is MPI and OpenMP parallel, and can exploit accelerators. DBCSR was developed as a part of [CP2K](https://github.com/cp2k/cp2k/), where it provides core functionality for [linear scaling electronic structure theory](https://dx.doi.org/10.1021%2Fct200897x). It is now released as a standalone library for integration in other projects. dbcsr-2.8.0/docs/guide/1-DBCSR/publications.md000066400000000000000000000022421472627742600206750ustar00rootroot00000000000000title: Publications # Publications - **General overview of the library** Urban Borstnik, Joost VandeVondele, Valery Weber, and Jürg Hutter. 2014. [Sparse Matrix Multiplication: The Distributed Block-Compressed Sparse Row Library](https://dx.doi.org/10.1016%2Fj.parco.2014.03.012). Parallel Comput. 40, 5-6 (2014), 47–58. - **Use of one-sided MPI and a 2.5D algorithm** Alfio Lazzaro, Joost VandeVondele, Jürg Hutter, and Ole Schütt. [Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI](https://arxiv.org/abs/1705.10218). In Proceedings of the Platform for Advanced Scientific Computing Conference, PASC ’17, pages 3:1–3:9, New York, NY, USA, 2017. ACM. - **GPU-Backend** Ole Schütt, Peter Messmer, Jürg Hutter, and Joost VandeVondele. 2015. [GPU-Accelerated Sparse Matrix–Matrix Multiplication for Linear Scaling Density Functional Theory](https://dx.doi.org/10.1002%2F9781118670712.ch8). John Wiley and Sons, Chapter 8, 173–190. Ilia Sivkov, Alfio Lazzaro, and Jürg Hutter. [DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems](http://arxiv.org/abs/1910.04796). 2019. dbcsr-2.8.0/docs/guide/2-user-guide/000077500000000000000000000000001472627742600170745ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/000077500000000000000000000000001472627742600217335ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/1-cmake-build-recipes.md000066400000000000000000000162251472627742600262260ustar00rootroot00000000000000title: CMake Build Recipes # DBCSR CMake Build Recipes Following are recipes for different combinations of compilers, platforms and libraries. Unless otherwise noted, the examples assume that after fetching/unpacking DBCSR you created a directory `build/` inside the DBCSR directory and switched into it using `cd build/`. The listed examples can usually be combined with other build options like *libxsmm* or *CUDA* even if the examples are not explicitly given. The instructions used for building in the Continuous Integration can be found in the `.ci/` folder or in the `.github/workflows/`. ## GNU ### GNU compiler, system MPI and system-provided OpenBLAS Most Linux systems provide the GNU compiler, a system MPI (OpenMPI or MPICH) using the GNU compiler as a backend and OpenBLAS for BLAS/LAPACK: ```bash cmake .. ``` ### GNU compiler, system MPI and Intel MKL To use the Intel MKL together with the GNU compiler and possibly a system-MPI, assuming that MKL is installed in `/sw/intel/mkl`. Verified with MKL provided as part of the Intel Parallel Studio XE 2019.5 installed in `/sw/intel` with an OS-provided GCC 7.4.1 on Linux openSUSE Leap 15.1, using CMake 3.12.0. 1. Make sure the MKL environment is properly loaded: ```bash source /sw/intel/mkl/bin/mklvars.sh intel64 ``` 2. Make sure CMake picks the Intel MKL over any system-provided BLAS library: ```bash cmake -DBLA_VENDOR=Intel10_64lp_seq .. ``` ## Intel Instructions for using Intel compiler or libraries for different parts on non-Cray systems. For Cray systems, please check further below. *Note*: in Intel Parallel Studio 2019 there is a potential issue that `mpirun` fails with the error `OFI addrinfo() failed` on local (non-cluster) installations. This can be worked around by setting `export I_MPI_FABRICS=shm`. ### Intel MPI, GNU Compiler and system-provided OpenBLAS Verified with Intel Parallel Studio XE 2019.5 installed in `/sw/intel` with an OS-provided GCC 7.4.1 on Linux openSUSE Leap 15.1, using CMake 3.12.0. 1. Make sure that the Intel environment is properly loaded: ```bash source /sw/intel/bin/compilervars.sh intel64 ``` 2. Use the Intel-provided MPI compiler wrappers for the GNU toolchain, to override CMake's auto-detection which may pick up the system MPI: ```bash CC=mpicc FC=mpifc CXX=mpicxx cmake .. ``` ### Intel MPI, GNU Compiler and Intel MKL Verified with Intel Parallel Studio XE 2019.5 installed in `/sw/intel` with an OS-provided GCC 7.4.1 on Linux openSUSE Leap 15.1, using CMake 3.12.0. 1. Make sure that the Intel environment is properly loaded: ```bash source /sw/intel/bin/compilervars.sh intel64 ``` 2. Use the Intel-provided MPI compiler wrappers for the GNU toolchain: ```bash CC=mpicc FC=mpifc CXX=mpicxx cmake -DBLA_VENDOR=Intel10_64lp_seq .. ``` ### Intel MPI, Intel Compiler and Intel MKL Verified with Intel Parallel Studio XE 2019.5 installed in `/sw/intel` on Linux openSUSE Leap 15.1, using CMake 3.12.0. 1. Make sure that the Intel environment is properly loaded: ```bash source /sw/intel/bin/compilervars.sh intel64 ``` 2. Use the Intel-provided MPI compiler wrappers: ```bash CC=mpiicc FC=mpiifort CXX=mpiicxx cmake -DBLA_VENDOR=Intel10_64lp_seq .. ``` ## MacOS Follow what is described in the previous sections. For GNU, if you have installed Command Line Tools by Apple and GCC with Homebrew that can lead to a conflict in which compiler CMake will use. Therefore, we suggest specifying GCC, for example ```bash CC=gcc-9 CXX=g++-9 cmake .. ``` where `-9` can be adapted to your version. ### PGI Please note that you need at least PGI >= 19.11. Assuming that your `$PATH` is set correctly such that `pgcc`, `pgc++` and `pgfortran` can be found, run the following to get a DBCSR version without MPI: ```bash CC=pgcc CXX=pgc++ FC=pgfortran cmake -DUSE_MPI=OFF .. ``` the `-DUSE_MPI=OFF` is needed here to avoid that CMake picks up any MPI installation, for example from Homebrew. To build with MPI you need an MPI implementation built for/with the PGI compiler, for example the MPICH usually bundled with the PGI installation. Make sure that `$PATH` is correctly set to include `mpicc` and `mpifort` from the PGI MPICH installation, then run: ```bash CC=mpicc CXX=mpicxx FC=mpifort MPICH_CC=pgcc cmake .. ``` ## Cray Some machines require additional environments to be loaded to either provide the modules specified below or to be able to properly build with the loaded modules. Please contact your cluster/datacenter administrator for more information. Example for the CSCS' Piz Daint: ```bash module load daint-mc # to build for the non-GPU partition module load daint-gpu # to build for the GPU partition ``` *Note*: the `libsci-cray` has different variants for MPI or OpenMP. When disabling either MPI or OpenMP support in DBCSR you might want to adjust the selected BLAS/LAPACK library accordingly (e.g. drop the `_mpi`, or `_mp`). ### CCE and libsci-cray Verified on CSCS' Piz Daint with CCE 10.0.2 and cray-libsci 20.06.1, using CMake 3.18.4. 1. Make sure that the `PrgEnv-cray` module is loaded: ```bash module load PrgEnv-cray ``` 2. While the MPI wrapper/compiler will be detected automatically, must the BLAS/LAPACK libraries be specified manually: ```bash cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DBLAS_LIBRARIES="-lsci_cray_mpi_mp -lhugetlbfs" \ -DLAPACK_LIBRARIES="-lsci_cray_mpi_mp" \ .. ``` ### Intel Compiler and libsci-cray Verified on CSCS' Piz Daint with Intel 19.1 and cray-libsci 20.06.1, using CMake 3.18.4. 1. Make sure that the `PrgEnv-intel` module is loaded: ```bash module load PrgEnv-intel ``` 2. While the MPI wrapper/compiler will be detected automatically, must the BLAS/LAPACK libraries be specified manually: ```bash cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DBLAS_LIBRARIES="-lsci_intel_mpi_mp -lhugetlbfs" \ -DLAPACK_LIBRARIES="-lsci_intel_mpi_mp" \ .. ``` ### GNU Compiler and libsci-cray Verified on CSCS' Piz Daint with GNU 8.3.0 and cray-libsci 20.06.1, using CMake 3.18.4. 1. Make sure that the `PrgEnv-gnu` module is loaded: ```bash module load PrgEnv-gnu ``` 2. While the MPI wrapper/compiler will be detected automatically, must the BLAS/LAPACK libraries be specified manually: ```bash cmake \ -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment \ -DBLAS_LIBRARIES="-lsci_gnu_mpi_mp -lhugetlbfs" \ -DLAPACK_LIBRARIES="-lsci_gnu_mpi_mp" \ .. ``` ## Any compiler ### Custom compiler flags In the DBCSR build system we preload the default compiler flags (especially the ones for Fortran) with flags required to build the code with a specific compiler, while additional optimization flags are added based on the CMake build type. This allows the user to override optimization flags by setting a custom build type and providing optimization flags for that build type as follows: ```bash cmake \ -DCMAKE_BUILD_TYPE=custom \ -DCMAKE_C_FLAGS_CUSTOM="-O3 -march=native" \ -DCMAKE_CXX_FLAGS_CUSTOM="-O3 -march=native" \ -DCMAKE_Fortran_FLAGS_CUSTOM="-O3 -march=native" \ .. ``` dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/2-supported-compilers.md000066400000000000000000000006601472627742600264360ustar00rootroot00000000000000title: Supported Compilers # Supported compilers DBCSR uses the Fortran 2008+ standard, which requires up-to-date compilers. Currently direct testing is done with the following compilers: * GNU 11.2.0 Since DBCSR is a core library of CP2K, the code gets additional testing on a wider range of systems and compilers, you can find more information about this on [CP2K Compiler Support](https://www.cp2k.org/dev:compiler_support). dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/3-using-dbcsr-in-a-cmake-project.md000066400000000000000000000030371472627742600302040ustar00rootroot00000000000000title: Using DBCSR in a CMake project # Using DBCSR in a CMake project We are providing CMake helper files to easily include DBCSR in any other CMake-based project. For this you have to build DBCSR using CMake as described above and then also install it. As a user being able to run commands as root, use: ```bash sudo cmake --build . -- install # will install to /usr/local ``` If you can not run commands as root, use `-DCMAKE_INSTALL_PREFIX=...` when calling CMake to set an alternative base installation path for DBCSR instead: ```bash cmake -DCMAKE_INSTALL_PREFIX=/my/custom/prefix .. cmake --build . -- install ``` In your project's CMake you can then easily search for the DBCSR library: ```cmake cmake_minimum_required(VERSION 3.22) enable_language(Fortran C CXX) # only request the required language find_package(DBCSR 2.0.0 CONFIG REQUIRED) find_package(MPI) # for Fortran: set(CMAKE_Fortran_FLAGS "-std=f2018") # your Fortran code likely needs to be F2018+ compatible as well add_executable(dbcsr_example_fortran dbcsr_example.f90) target_link_libraries(dbcsr_example_fortran DBCSR::dbcsr) # for C: add_executable(dbcsr_example_c dbcsr_example.c) target_link_libraries(dbcsr_example_c DBCSR::dbcsr_c MPI::MPI_C) # for C++: add_executable(dbcsr_example_cpp dbcsr_example.cpp) target_link_libraries(dbcsr_example_cpp DBCSR::dbcsr_c MPI::MPI_CXX) ``` If you installed DBCSR into a custom prefix, you have to make sure that CMake is able to find the DBCSR CMake configuration: ```bash DBCSR_DIR=/my/custom/prefix cmake .. ``` dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/4-docker.md000066400000000000000000000000641472627742600236650ustar00rootroot00000000000000title: Docker Images {!./tools/docker/README.md!} dbcsr-2.8.0/docs/guide/2-user-guide/1-installation/index.md000066400000000000000000000067771472627742600234050ustar00rootroot00000000000000title: Install # Install ## Prerequisites You need: * [CMake](https://cmake.org/) (3.22+) * GNU make or Ninja * Fortran compiler which supports at least Fortran 2008 (including the TS 29113 when using the C-bindings) * BLAS+LAPACK implementation (reference, OpenBLAS and MKL have been tested. Note: DBCSR linked to OpenBLAS 0.3.6 gives wrong results on Power9 architectures.) * Python version installed (2.7 or 3.6+ have been tested) Optional: * [LIBXSMM](https://github.com/hfp/libxsmm) (1.10+, and `pkg-config`) for Small Matrix Multiplication acceleration * LAPACK implementation (reference, OpenBLAS-bundled and MKL have been tested), required when building the tests To build DBCSR's GPU backend: * CUDA Toolkit (targets NVIDIA GPUs, minimal version required: 5.5) with cuBLAS * Host C++ compiler which supports at least C++11 standard * or HIP compiler (targets NVIDIA or AMD GPUs) and hipBLAS (ROCm 4.5.2 was tested) * Host C++ compiler which supports at least C++11 standard * or OpenCL, i.e., development headers (`opencl-headers`), generic loader "ocl-icd" (`ocl-icd-opencl-dev`), * Vendor specific OpenCL package, e.g., [Intel Compute Runtime](https://github.com/intel/compute-runtime/releases/latest), or CUDA Toolkit (includes OpenCL) * Nvidia GPU mode shall be `DEFAULT` (`nvidia-smi -c DEFAULT`) if MPI puts multiple ranks onto a single GPU; MPS daemon with GPU mode `EXCLUSIVE_PROCESS` is not an option * For the OpenCL backend, a plain C compiler is sufficient (C90 standard) * Optionally, `clinfo` (can be useful to show available devices) DBCSR is tested against GNU and Intel compilers on Linux systems, and GNU compiler on MacOS systems. See a list of supported compilers [here](2-supported-compilers.html). ## Get DBCSR Download either a [release tarball](https://github.com/cp2k/dbcsr/releases) or clone the latest version from Git using: ```bash git clone --recursive https://github.com/cp2k/dbcsr.git ``` ## Build DBCSR can be compiled in four main variants: * Serial, i.e., no OpenMP and no MPI * OpenMP * MPI * OpenMP+MPI In addition, the variants can support accelerators. Run inside the `dbcsr` directory: ```bash mkdir build cd build cmake .. make ``` The configuration flags for the CMake command are (default first): ```bash -DUSE_MPI= -DUSE_OPENMP= -DUSE_SMM= -DUSE_ACCEL= -DWITH_CUDA_PROFILING= -DWITH_HIP_PROFILING= -DWITH_C_API= -DWITH_EXAMPLES= -DWITH_GPU= -DCMAKE_BUILD_TYPE= -DBUILD_TESTING= -DTEST_MPI_RANKS=<2|auto|N> -DTEST_OMP_THREADS=<2|N> ``` When providing a build of LIBXSMM, make sure the `lib` directory is added to the `PKG_CONFIG_PATH` variable prior to running `cmake`. For example, if LIBXSMM was checked out using Git to your home folder: ```bash export PKG_CONFIG_PATH="${PKG_CONFIG_PATH}:${HOME}/libxsmm/lib" ``` ### CMake Build Recipes For build recipes on different platforms, make sure to also read the [CMake Build Recipes](1-cmake-build-recipes.html). ### Building with spack DBCSR and its dependencies can be built with the [spack package manager](https://github.com/spack/spack): ```bash spack install dbcsr +openmp +mpi +cuda cuda_arch=70 spack install dbcsr +openmp +mpi +rocm amdgpu_target=gfx906 spack install dbcsr +openmp +mpi +opencl ^cuda ``` See `spack info dbcsr` for all supported variants. ### C/C++ Interface If MPI support is enabled (the default), the C API is automatically built. dbcsr-2.8.0/docs/guide/2-user-guide/2-tests/000077500000000000000000000000001472627742600203755ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/2-user-guide/2-tests/index.md000066400000000000000000000057071472627742600220370ustar00rootroot00000000000000title: Tests # Tests ## Correctness tests - [[dbcsr_unittest_1(program)]] (fortran) : test matrix operations: add, multiply and multiply-ghost - [[dbcsr_unittest_2(program)]] (fortran) : test matrix-multiply with large blocks (block size=100) and rectangular matrices (block size=5) - [[dbcsr_test_csr_conversions(program)]] (fortran) : test DBCSR to CSR conversion with random matrices - [[dbcsr_tas_unittest(program)]] (fortran) : unit test for tall-and-skinny matrices - [[dbcsr_tensor_unittest(program)]] (fortran) : unit test for tensor functionalities - [dbcsr_tensor_test](../../../sourcefile/dbcsr_tensor_test.cpp.html) (c++) : test the tensor contraction (13|2)x(54|21)=(3|45) 31 and other functions ### GPU-backend correctness tests: - [[dbcsr_unittest_3(program)]] (fortran) : test matrix-multiply with various block sizes that are run by the libsmm_acc GPU backend if DBCSR is compiled with GPU support - [libsmm_acc_unittest_multiply](../../../sourcefile/libsmm_acc_unittest_multiply.cpp.html) (c++) : tests all libsmm_acc transpose kernels - [libsmm_acc_unittest_transpose](../../../sourcefile/libsmm_acc_unittest_transpose.cpp.html) (c++) : tests all libsmm_acc batch-multiplication kernels ## Performance tests DBCSR performance tests: - [[dbcsr_performance_driver(program)]] (fortran) : performance tester for matrix operations. The input matrices can be described in an input file in order to test different configurations. See below. ### GPU backend performance tests: - [libsmm_acc_timer_multiply](../../../sourcefile/libsmm_acc_timer_multiply.cpp.html) (c++) : time all libsmm_acc batch-multiplication kernels ## Running Tests To run all the tests, use: ```bash make test ``` Or run individual tests from the `build` directory, as follows: ```bash srun -N 1 --ntasks-per-core 2 --ntasks-per-node 12 --cpus-per-task 2 ./tests/dbcsr_unittest_1 ``` Note that the tests of libsmm_acc (the GPU-backend) do not use MPI since libsmm_acc only operates on-node. Note that if you are using OpenMP builds, then you have to set the environment variable `OMP_NESTED=false`. ### Input Files for Performance Driver The test suite comes with a performance driver ([[dbcsr_performance_driver(program)]]), which evaluates the performance of matrix-matrix multiplication in DBCSR. Input matrices can be specified in an input file, passed to the executable as standard input, for example: a) To test pure MPI performance test using [n] nodes: ```bash mpirun -np [n] ./build/tests/dbcsr_perf tests/input.perf 2>&1 | tee perf.log ``` b) To test hybrid MPI/OpenMP performance test using [n] nodes, each spanning [t] threads: ```bash export OMP_NUM_THREADS=[t]; mpirun -np [n] ./build/tests/dbcsr_perf tests/input.perf 2>&1 | tee perf.log ``` ### How to Write Input Files Examples of input files can be found in `tests/inputs` for different sizes of matrices and different block sizes. You can also write custom input files: for more information, follow the template in `tests/input.perf`. dbcsr-2.8.0/docs/guide/2-user-guide/3-examples/000077500000000000000000000000001472627742600210525ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/2-user-guide/3-examples/index.md000066400000000000000000000030371472627742600225060ustar00rootroot00000000000000title: Examples # Examples - [[dbcsr_example_1(program)]] : how to create a dbcsr matrix (fortran) - [[dbcsr_example_2(program)]] : how to set a dbcsr matrix (fortran) - dbcsr_example_3: how to multiply two dbcsr matrices (in fortran: [[dbcsr_example_3(program)]]) and in c++: [dbcsr_example_3](../../../sourcefile/dbcsr_example_3.cpp.html)) - [[dbcsr_tensor_example_1(program)]] : how to create a dbcsr matrix (fortran) - the example can be run with different parameters, controlling block size, sparsity, verbosity and more - [dbcsr_tensor_example_2](../../../sourcefile/dbcsr_tensor_example_2.cpp.html): tensor contraction example (cpp) - tensor1 x tensor2 = tensor3, (13|2)x(54|21)=(3|45) ## Build Compile the DBCSR library, using `-DUSE_MPI=ON -DWITH_EXAMPLES=ON`. The examples require MPI. Furthermore, if you are using threading, MPI_THREAD_FUNNELED mode is required. ## Run You can run the examples, for instance from the `build` directory, as follows: ```bash srun -N 1 --ntasks-per-core 2 --ntasks-per-node 12 --cpus-per-task 2 ./examples/dbcsr_example_1 ``` ### Run tensor examples How to run (this example and DBCSR for tensors in general): - best performance is obtained by running with mpi and one openmp thread per rank. - ideally number of mpi ranks should be composed of small prime factors (e.g. powers of 2). - for sparse data & heterogeneous block sizes, DBCSR should be run on CPUs with libxsmm backend. - for dense data best performance is obtained by choosing homogeneous block sizes of 64 and by compiling with GPU support. dbcsr-2.8.0/docs/guide/2-user-guide/4-gpu/000077500000000000000000000000001472627742600200305ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/2-user-guide/4-gpu/index.md000066400000000000000000000121041472627742600214570ustar00rootroot00000000000000title: GPUs # Introduction [CP2K](https://github.com/cp2k/cp2k/) was initially enabled for GPUs by the means of the DBCSR library. The original development focused on scalability and an assumption of a `1:1`-relationship between CPUs and GPUs (one CPU-socket drives one GPU). Multi-GPU asks for associating CPU-ranks with the closest GPU (affinity), but is usually a desparture in terms of algorithms as well (GPU to GPU communication). DBCSR associates ranks with GPUs based on a round-robin scheme using the rank-ID, i.e., GPU-affinity is only achieved with the help of the underlying MPI implementation or support from other runtimes. Aggregating GPU acceleration in as little as possible systems is contrary to the original design of DBCSR (and CP2K at that time). CP2K is a versatile toolbox covering a variety of workloads (input language), which imposes several hotspots beyond DBCSR ([status](https://www.cp2k.org/gpu)). CP2K or DBCSR can scale to thousands of nodes and furter benefit from thread-scalability once communication starts to dominate (due to higher total rank-counts). Thread-scalability (OpenMP) in DBCSR if not CP2K is not equally developed when compared to process scalability (MPI), i.e., higher rank-counts tend to yield better performance on smaller number of systems or nodes. With multiple ranks per GPU, context switches and other overhead can negatively impact performance. However, more ranks are needed to best drive the CPU-dominated portion of the code, and hence GPU and in particular multi-GPU acceleration poses a challenge. CP2K almost exclusively uses double-precision calculations on CPUs and GPUs (along with DBCSR's need for atomic update instructions for GPUs). Consumer focused GPU offerings often deliver a FLOP-rate ratio between single and double precision up to `SP:DP = 64:1`, which renders them unsuitable for CP2K like not beneficial when compared to modestly many CPU cores. Further, GPU accleration hinges on memory bandwidth rather than compute which further limits the benefit. # CUDA/HIP Backend Users interested to tune kernels for the CUDA/HIP backend and LIBSMM_ACC, can take a look at the [Developer Guide](../../3-developer-guide/3-programming/2-accelerator-backend/2-libsmm_acc/3-tune.html). Following the guide, [tuned parameters](https://github.com/cp2k/dbcsr/tree/develop/src/acc/libsmm_acc/parameters) can be collected for the desired GPU and potentially submitted for the benefit of others. # OpenCL Backend This section shows how to auto-tune a kernel for the OpenCL based LIBSMM library. The process builds a stand-alone driver program which is then driven by an [OpenTuner](https://opentuner.org/) based script guiding the auto-tuning of the desired kernel. The [Developer Guide](../../3-developer-guide/3-programming/2-accelerator-backend/3-libsmm_ocl/1-autotune.html) provides more information, e.g., about constraining execution time or parallelizing the tuning-process as well as how to select and tune an entire set of kernels. For simplicity, the GNU Compiler is used to build the afore mentioned driver program, both DBCSR and LIBXSMM are Git-cloned into the same common directory, e.g., the user's `HOME` directory, and the driver is built for tuning double-precision kernels (DP). ```bash cd ${HOME} git clone https://github.com/hfp/libxsmm.git cd libxsmm make GNU=1 -j cd ${HOME} git clone https://github.com/cp2k/dbcsr.git cd dbcsr/src/acc/opencl make ``` Tuning the 23x23x23-kernel for example is the default case. However, to better illustrate the options, M, N, and K are given explicitly. The `tune_multiply.py` script can be used interactively for example, and terminated with CTRL-C which writes a JSON-file with tuned parameters (note a file `.tune_multiply-double-32x32x32.json` is quietly written every time a better set of parameters is found), and then aggregates all JSON-files in the directory into a CSV-file (`tune_multiply.csv`). ```bash cd ${HOME}/dbcsr/src/acc/opencl/smm ./tune_multiply.py 23x23x23 ``` Beside of interactive termination, above process would also terminate based on OpenTuner's default or can be constrained by the number of steps (experiments), time to be spent, or a combination of both. Details can be found in the [Developer Guide](../../3-developer-guide/3-programming/2-accelerator-backend/2-libsmm_acc/3-tune.html). Suppose the 23x23x23-kernel was tuned for some time (e.g., 5-10 minutes), tuned parameters can be incorporated into the backend. The aggregated parameters (`tune_multiply.csv`) are automatically embedded when rebuilding the library and driver. ```bash cd ${HOME}/dbcsr/src/acc/opencl make ``` Important kernels can be further tuned (in addition to spending more time for the process) by widening the set of tuned parameters (`--tuning-level` or `-a` with "0" denoting an unrestricted set of tunables). ```bash cd ${HOME}/dbcsr/src/acc/opencl/smm ./tune_multiply.py 23x23x23 -a 0 ``` To "continue" tuning beyond the default level, the previously found parameters must be embedded (by rebuilding the library and driver program) or can be alternatively specified at runtime (`OPENCL_LIBSMM_SMM_PARAMS=/path/to/tune_multiply.csv`). dbcsr-2.8.0/docs/guide/2-user-guide/index.md000066400000000000000000000000221472627742600205170ustar00rootroot00000000000000title: User Guide dbcsr-2.8.0/docs/guide/3-developer-guide/000077500000000000000000000000001472627742600201045ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/3-developer-guide/1-tooling/000077500000000000000000000000001472627742600217155ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/3-developer-guide/1-tooling/index.md000066400000000000000000000012151472627742600233450ustar00rootroot00000000000000title: Tooling # Build System We support CMake for compilation. See [here](../../2-user-guide/1-installation/index.html) on how to compile and [here](../../2-user-guide/1-installation/1-cmake-build-recipes.html) for more CMake details. Compilations is based on [Fypp](https://github.com/aradi/fypp) meta-progamming package, which is available as submodule. # CI Setup DBCSR's CI setup is described in [DBCSR's Github wiki](https://github.com/cp2k/dbcsr/wiki/CI-Setup). # Development DBCSR's development (Git branching model, commit messages, releases, etc.) is described in [DBCSR's Github wiki](https://github.com/cp2k/dbcsr/wiki/Development). dbcsr-2.8.0/docs/guide/3-developer-guide/2-documentation/000077500000000000000000000000001472627742600231145ustar00rootroot00000000000000dbcsr-2.8.0/docs/guide/3-developer-guide/2-documentation/index.md000066400000000000000000000022321472627742600245440ustar00rootroot00000000000000title: Documentation # Documentation ## Build To build the documentation you need [FORD](https://github.com/Fortran-FOSS-Programmers/ford). Afterwards use the `doc` target for the CMake generated Makefile: ```bash mkdir build cd build cmake .. # will look for the `ford` binary make doc ``` Note that in order to generate the documentation with examples (recommended), the following options should be activated in cmake (these are the options' default values) ```bash cmake -DUSE_MPI=ON -DWITH_EXAMPLES=ON .. # these options are default and recommended. # If set off, the examples' documentation is not generated. ``` The documentation (HTML format) will be located in `doc/`. To view it, open `doc/index.html` in a browser. ## Add Pages To add pages to the documentation, write Markdown files and add them to the desired location in `dbcsr/docs/guide`. Note that subfolders of `guide` will only be added to the documentation pages if they contain a file `index.md`. 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The examples require MPI. Furthermore, if you are using threading, MPI_THREAD_FUNNELED mode is required. ## Run You can run the examples, for instance from the `build` directory, as follows: ```bash srun -N 1 --ntasks-per-core 2 --ntasks-per-node 12 --cpus-per-task 2 ./examples/dbcsr_example_1 ``` ### Run tensor examples How to run (this example and DBCSR for tensors in general): * best performance is obtained by running with mpi and one openmp thread per rank. * ideally number of mpi ranks should be composed of small prime factors (e.g. powers of 2). * for sparse data & heterogeneous block sizes, DBCSR should be run on CPUs with libxsmm backend. * for dense data best performance is obtained by choosing homogeneous block sizes of 64 and by compiling with GPU support. dbcsr-2.8.0/examples/dbcsr_example_1.F000066400000000000000000000126161472627742600176220ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_example_1 !! DBCSR example 1: !! This example shows how to create a DBCSR matrix USE mpi USE dbcsr_api, ONLY: & dbcsr_create, dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & dbcsr_finalize, dbcsr_finalize_lib, dbcsr_init_lib, dbcsr_print, dbcsr_release, & dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 IMPLICIT NONE TYPE(dbcsr_type) :: matrix_a INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes INTEGER :: group, numnodes, mynode, nblkrows_total, & nblkcols_total, ierr INTEGER, DIMENSION(2) :: npdims INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist TYPE(dbcsr_distribution_type) :: dist LOGICAL, DIMENSION(2) :: period = .TRUE. !$ INTEGER :: provided_tsl !*************************************************************************************** ! ! initialize mpi !$ IF (.FALSE.) THEN CALL mpi_init(ierr) IF (ierr /= 0) STOP "Error in MPI_Init" !$ ELSE !$ CALL mpi_init_thread(MPI_THREAD_FUNNELED, provided_tsl, ierr) !$ IF (ierr /= 0) STOP "Error in MPI_Init_thread" !$ IF (provided_tsl .LT. MPI_THREAD_FUNNELED) THEN !$ STOP "MPI library does not support the requested level of threading (MPI_THREAD_FUNNELED)." !$ END IF !$ END IF ! ! setup the mpi environment CALL mpi_comm_size(MPI_COMM_WORLD, numnodes, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_size" npdims(:) = 0 CALL mpi_dims_create(numnodes, 2, npdims, ierr) IF (ierr /= 0) STOP "Error in MPI_Dims_create" CALL mpi_cart_create(MPI_COMM_WORLD, 2, npdims, period, .FALSE., group, ierr) IF (ierr /= 0) STOP "Error in MPI_Cart_create" CALL mpi_comm_rank(MPI_COMM_WORLD, mynode, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_rank" WRITE (*, *) 'mynode ', mynode, ' numnodes', numnodes !*************************************************************************************** ! ! initialize the DBCSR library CALL dbcsr_init_lib(MPI_COMM_WORLD) ! ! the matrix will contain nblkrows_total row blocks and nblkcols_total column blocks nblkrows_total = 4 nblkcols_total = 3 ! ! set the block size for each row and column ALLOCATE (row_blk_sizes(nblkrows_total), col_blk_sizes(nblkcols_total)) row_blk_sizes(:) = 2 col_blk_sizes(:) = 3 ! ! set the row and column distributions (here the distribution is set randomly) CALL random_dist(row_dist, nblkrows_total, npdims(1)) CALL random_dist(col_dist, nblkcols_total, npdims(2)) ! ! set the DBCSR distribution object CALL dbcsr_distribution_new(dist, group=group, row_dist=row_dist, col_dist=col_dist, reuse_arrays=.TRUE.) ! ! create the DBCSR matrix, i.e. a double precision non symmetric matrix ! with nblkrows_total x nblkcols_total blocks and ! sizes "sum(row_blk_sizes)" x "sum(col_blk_sizes)", distributed as ! specified by the dist object CALL dbcsr_create(matrix=matrix_a, & name="this is my matrix a", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8, & reuse_arrays=.TRUE.) ! ! finalize the DBCSR matrix CALL dbcsr_finalize(matrix_a) ! ! print the *empty* matrix CALL dbcsr_print(matrix_a) ! ! release the matrix CALL dbcsr_release(matrix_a) ! ! release the distribution CALL dbcsr_distribution_release(dist) !*************************************************************************************** ! ! free comm CALL mpi_comm_free(group, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_free" ! finalize the DBCSR library CALL dbcsr_finalize_lib() ! ! finalize mpi CALL mpi_finalize(ierr) IF (ierr /= 0) STOP "Error in MPI_finalize" !*************************************************************************************** CONTAINS SUBROUTINE random_dist(dist_array, dist_size, nbins) INTEGER, DIMENSION(:), INTENT(out), POINTER :: dist_array INTEGER, INTENT(in) :: dist_size, nbins INTEGER :: i ALLOCATE (dist_array(dist_size)) DO i = 1, dist_size dist_array(i) = MODULO(nbins - i, nbins) END DO END SUBROUTINE random_dist END PROGRAM dbcsr_example_1 dbcsr-2.8.0/examples/dbcsr_example_2.F000066400000000000000000000155651472627742600176310ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_example_2 !! DBCSR example 2: !! This example shows how to set a DBCSR matrix USE mpi USE dbcsr_api, ONLY: & dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_finalize, dbcsr_finalize_lib, dbcsr_get_stored_coordinates, & dbcsr_init_lib, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, dbcsr_put_block, & dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 IMPLICIT NONE TYPE(dbcsr_type) :: matrix_a INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes INTEGER :: group, numnodes, mynode, ierr, & nblkrows_total, nblkcols_total, node_holds_blk, max_nze, nze, & row, col, row_s, col_s, max_row_size, max_col_size INTEGER, DIMENSION(2) :: npdims INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist TYPE(dbcsr_distribution_type) :: dist REAL(KIND=KIND(0.0D0)), DIMENSION(:), ALLOCATABLE :: values LOGICAL, DIMENSION(2) :: period = .TRUE. !$ INTEGER :: provided_tsl !*************************************************************************************** ! ! initialize mpi !$ IF (.FALSE.) THEN CALL mpi_init(ierr) IF (ierr /= 0) STOP "Error in MPI_Init" !$ ELSE !$ CALL mpi_init_thread(MPI_THREAD_FUNNELED, provided_tsl, ierr) !$ IF (ierr /= 0) STOP "Error in MPI_Init_thread" !$ IF (provided_tsl .LT. MPI_THREAD_FUNNELED) THEN !$ STOP "MPI library does not support the requested level of threading (MPI_THREAD_FUNNELED)." !$ END IF !$ END IF ! ! setup the mpi environment CALL mpi_comm_size(MPI_COMM_WORLD, numnodes, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_size" npdims(:) = 0 CALL mpi_dims_create(numnodes, 2, npdims, ierr) IF (ierr /= 0) STOP "Error in MPI_Dims_create" CALL mpi_cart_create(MPI_COMM_WORLD, 2, npdims, period, .FALSE., group, ierr) IF (ierr /= 0) STOP "Error in MPI_Cart_create" CALL mpi_comm_rank(MPI_COMM_WORLD, mynode, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_rank" WRITE (*, *) 'mynode ', mynode, ' numnodes', numnodes !*************************************************************************************** ! ! initialize the DBCSR library CALL dbcsr_init_lib(MPI_COMM_WORLD) ! ! the matrix will contain nblkrows_total row blocks and nblkcols_total column blocks nblkrows_total = 4 nblkcols_total = 4 ! ! set the block size for each row and column ALLOCATE (row_blk_sizes(nblkrows_total), col_blk_sizes(nblkcols_total)) row_blk_sizes(:) = 2 col_blk_sizes(:) = 2 ! ! set the row and column distributions (here the distribution is set randomly) CALL random_dist(row_dist, nblkrows_total, npdims(1)) CALL random_dist(col_dist, nblkcols_total, npdims(2)) ! ! set the DBCSR distribution object CALL dbcsr_distribution_new(dist, group=group, row_dist=row_dist, col_dist=col_dist, reuse_arrays=.TRUE.) ! ! create the DBCSR matrix, i.e. a double precision non symmetric matrix ! with nblkrows_total x nblkcols_total blocks and ! sizes "sum(row_blk_sizes)" x "sum(col_blk_sizes)", distributed as ! specified by the dist object CALL dbcsr_create(matrix=matrix_a, & name="this is my matrix a", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8) ! ! get the node id from the matrix CALL dbcsr_distribution_get(dist, mynode=mynode) ! ! get the maximum block size of the matrix max_row_size = MAXVAL(row_blk_sizes) max_col_size = MAXVAL(col_blk_sizes) max_nze = max_row_size*max_col_size ! ! allocate a 1d buffer that is needed to put a block ! into the matrix (2d buffer can also be used) ALLOCATE (values(max_nze)) ! ! loop over the blocks, build a tridiagonal matrix DO row = 1, dbcsr_nblkrows_total(matrix_a) DO col = MAX(row - 1, 1), MIN(row + 1, dbcsr_nblkcols_total(matrix_a)) ! ! get the node id that holds this (row, col) block row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix_a, row_s, col_s, node_holds_blk) ! ! put the block on the right node IF (node_holds_blk .EQ. mynode) THEN ! ! get the size of the block nze = row_blk_sizes(row_s)*col_blk_sizes(col_s) ! ! fill the matrix with the random block CALL RANDOM_NUMBER(values(1:nze)) CALL dbcsr_put_block(matrix_a, row_s, col_s, values(1:nze)) END IF END DO END DO DEALLOCATE (values) ! ! finalize the DBCSR matrix CALL dbcsr_finalize(matrix_a) ! ! print the matrix CALL dbcsr_print(matrix_a) ! ! release the matrix CALL dbcsr_release(matrix_a) CALL dbcsr_distribution_release(dist) DEALLOCATE (row_blk_sizes, col_blk_sizes) !*************************************************************************************** ! ! free comm CALL mpi_comm_free(group, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_free" ! finalize the DBCSR library CALL dbcsr_finalize_lib() ! ! finalize mpi CALL mpi_finalize(ierr) IF (ierr /= 0) STOP "Error in MPI_finalize" !*************************************************************************************** CONTAINS SUBROUTINE random_dist(dist_array, dist_size, nbins) INTEGER, DIMENSION(:), INTENT(out), POINTER :: dist_array INTEGER, INTENT(in) :: dist_size, nbins INTEGER :: i ALLOCATE (dist_array(dist_size)) DO i = 1, dist_size dist_array(i) = MODULO(nbins - i, nbins) END DO END SUBROUTINE random_dist END PROGRAM dbcsr_example_2 dbcsr-2.8.0/examples/dbcsr_example_3.F000066400000000000000000000200241472627742600176140ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_example_3 !! DBCSR example 3: !! This example shows how to multiply two dbcsr matrices USE mpi USE dbcsr_api, ONLY: & dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_finalize, dbcsr_finalize_lib, dbcsr_get_stored_coordinates, & dbcsr_init_lib, dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, & dbcsr_put_block, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 IMPLICIT NONE TYPE(dbcsr_type) :: matrix_a, matrix_b, matrix_c INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes INTEGER :: group, numnodes, mynode, ierr, & nblkrows_total, nblkcols_total, & node_holds_blk, max_nze, nze, row, col, row_s, col_s, & max_row_size, max_col_size INTEGER, DIMENSION(2) :: npdims INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist TYPE(dbcsr_distribution_type) :: dist REAL(KIND=KIND(0.0D0)), DIMENSION(:), ALLOCATABLE :: values LOGICAL, DIMENSION(2) :: period = .TRUE. !$ INTEGER :: provided_tsl !*************************************************************************************** ! ! initialize mpi !$ IF (.FALSE.) THEN CALL mpi_init(ierr) IF (ierr /= 0) STOP "Error in MPI_Init" !$ ELSE !$ CALL mpi_init_thread(MPI_THREAD_FUNNELED, provided_tsl, ierr) !$ IF (ierr /= 0) STOP "Error in MPI_Init_thread" !$ IF (provided_tsl .LT. MPI_THREAD_FUNNELED) THEN !$ STOP "MPI library does not support the requested level of threading (MPI_THREAD_FUNNELED)." !$ END IF !$ END IF ! ! setup the mpi environment CALL mpi_comm_size(MPI_COMM_WORLD, numnodes, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_size" npdims(:) = 0 CALL mpi_dims_create(numnodes, 2, npdims, ierr) IF (ierr /= 0) STOP "Error in MPI_Dims_create" CALL mpi_cart_create(MPI_COMM_WORLD, 2, npdims, period, .FALSE., group, ierr) IF (ierr /= 0) STOP "Error in MPI_Cart_create" CALL mpi_comm_rank(MPI_COMM_WORLD, mynode, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_rank" WRITE (*, *) 'mynode ', mynode, ' numnodes', numnodes !*************************************************************************************** ! ! initialize the DBCSR library CALL dbcsr_init_lib(MPI_COMM_WORLD) ! ! the matrix will contain nblkrows_total row blocks and nblkcols_total column blocks nblkrows_total = 4 nblkcols_total = 4 ! ! set the block size for each row and column ALLOCATE (row_blk_sizes(nblkrows_total), col_blk_sizes(nblkcols_total)) row_blk_sizes(:) = 2 col_blk_sizes(:) = 2 ! ! set the row and column distributions (here the distribution is set randomly) CALL random_dist(row_dist, nblkrows_total, npdims(1)) CALL random_dist(col_dist, nblkcols_total, npdims(2)) ! ! set the dbcsr distribution object CALL dbcsr_distribution_new(dist, group=group, row_dist=row_dist, col_dist=col_dist, reuse_arrays=.TRUE.) ! ! create the dbcsr matrices, i.e. a double precision non symmetric matrix ! with nblkrows_total x nblkcols_total blocks and ! sizes "sum(row_blk_sizes)" x "sum(col_blk_sizes)", distributed as ! specified by the dist object CALL dbcsr_create(matrix=matrix_a, & name="this is my matrix a", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8) CALL dbcsr_create(matrix=matrix_b, & name="this is my matrix b", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8) CALL dbcsr_create(matrix=matrix_c, & name="this is my matrix c", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8) ! get the maximum block size of the matrix max_row_size = MAXVAL(row_blk_sizes) max_col_size = MAXVAL(col_blk_sizes) max_nze = max_row_size*max_col_size ! ! set up the a matrix CALL dbcsr_distribution_get(dist, mynode=mynode) ALLOCATE (values(max_nze)) DO row = 1, dbcsr_nblkrows_total(matrix_a) DO col = MAX(row - 1, 1), MIN(row + 1, dbcsr_nblkcols_total(matrix_a)) row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix_a, row_s, col_s, node_holds_blk) IF (node_holds_blk .EQ. mynode) THEN nze = row_blk_sizes(row_s)*col_blk_sizes(col_s) CALL RANDOM_NUMBER(values(1:nze)) CALL dbcsr_put_block(matrix_a, row_s, col_s, values(1:nze)) END IF END DO END DO DEALLOCATE (values) ! ! set up the b matrix CALL dbcsr_distribution_get(dist, mynode=mynode) ALLOCATE (values(max_nze)) DO row = 1, dbcsr_nblkrows_total(matrix_b) DO col = MAX(row - 1, 1), MIN(row + 1, dbcsr_nblkcols_total(matrix_b)) row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix_b, row_s, col_s, node_holds_blk) IF (node_holds_blk .EQ. mynode) THEN nze = row_blk_sizes(row_s)*col_blk_sizes(col_s) CALL RANDOM_NUMBER(values(1:nze)) CALL dbcsr_put_block(matrix_b, row_s, col_s, values(1:nze)) END IF END DO END DO DEALLOCATE (values) ! ! finalize the dbcsr matrices CALL dbcsr_finalize(matrix_a) CALL dbcsr_finalize(matrix_b) CALL dbcsr_finalize(matrix_c) ! ! multiply the matrices CALL dbcsr_multiply('N', 'N', 1.0D0, matrix_a, matrix_b, 0.0D0, matrix_c) ! ! print the matrices CALL dbcsr_print(matrix_a) CALL dbcsr_print(matrix_b) CALL dbcsr_print(matrix_c) ! ! release the matrices CALL dbcsr_release(matrix_a) CALL dbcsr_release(matrix_b) CALL dbcsr_release(matrix_c) CALL dbcsr_distribution_release(dist) DEALLOCATE (row_blk_sizes, col_blk_sizes) ! free comm CALL mpi_comm_free(group, ierr) IF (ierr /= 0) STOP "Error in MPI_Comm_free" ! finalize the DBCSR library CALL dbcsr_finalize_lib() ! ! finalize mpi CALL mpi_finalize(ierr) IF (ierr /= 0) STOP "Error in MPI_finalize" !*************************************************************************************** CONTAINS SUBROUTINE random_dist(dist_array, dist_size, nbins) INTEGER, DIMENSION(:), INTENT(out), POINTER :: dist_array INTEGER, INTENT(in) :: dist_size, nbins INTEGER :: i ALLOCATE (dist_array(dist_size)) DO i = 1, dist_size dist_array(i) = MODULO(nbins - i, nbins) END DO END SUBROUTINE random_dist END PROGRAM dbcsr_example_3 dbcsr-2.8.0/examples/dbcsr_example_3.cpp000066400000000000000000000146001472627742600202140ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include #include #include #include #include #include #include #include // Random distribution by using round-robin assignment // of blocks to processors std::vector random_dist(int dist_size, int nbins) { std::vector dist(dist_size); for (int i = 0; i < dist_size; i++) dist[i] = i % nbins; return dist; } // DBCSR example 3 // This example shows how to multiply two DBCSR matrices int main(int argc, char* argv[]) { // initialize MPI MPI_Init(&argc, &argv); // setup the mpi environment int mpi_size, mpi_rank; MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); MPI_Comm_rank(MPI_COMM_WORLD, &mpi_rank); // make 2D grid int dims[2] = {0}; MPI_Dims_create(mpi_size, 2, dims); int periods[2] = {1}; int reorder = 0; MPI_Comm group; MPI_Cart_create(MPI_COMM_WORLD, 2, dims, periods, reorder, &group); int coord[2]; MPI_Cart_coords(group, mpi_rank, 2, coord); for (int i = 0; i != mpi_size; ++i) { if (mpi_rank == i) { std::cout << "I'm processor " << mpi_rank << " over " << mpi_size << " proc" << ", (" << coord[0] << ", " << coord[1] << ") in the 2D grid" << std::endl; } MPI_Barrier(MPI_COMM_WORLD); } // initialize the DBCSR library c_dbcsr_init_lib(MPI_COMM_WORLD, nullptr); // Total number of blocks int nrows_1 = 4; int ncols_1 = 5; int nrows_2 = 5; int ncols_2 = 4; // Block sizes std::vector row_blk_sizes_1 = {2, 3, 5, 2}; std::vector col_blk_sizes_1 = {3, 3, 4, 6, 2}; std::vector row_blk_sizes_2 = col_blk_sizes_1; std::vector col_blk_sizes_2 = {5, 2, 5, 3}; auto row_dist_1 = random_dist(nrows_1, dims[0]); auto col_dist_1 = random_dist(ncols_1, dims[1]); auto row_dist_2 = random_dist(nrows_2, dims[0]); auto col_dist_2 = random_dist(ncols_2, dims[1]); dbcsr_distribution dist1 = nullptr; dbcsr_distribution dist2 = nullptr; dbcsr_distribution dist3 = nullptr; //create distributions c_dbcsr_distribution_new(&dist1, group, row_dist_1.data(), row_dist_1.size(), col_dist_1.data(), col_dist_1.size()); c_dbcsr_distribution_new(&dist2, group, row_dist_2.data(), row_dist_2.size(), col_dist_2.data(), col_dist_2.size()); c_dbcsr_distribution_new(&dist3, group, row_dist_1.data(), row_dist_1.size(), col_dist_2.data(), col_dist_2.size()); // Fill all blocks, i.e. dense matrices auto fill_matrix = [&](void* matrix, std::vector& irblks, std::vector& icblks) { std::vector block; std::vector loc_irblks, loc_icblks; for (int i = 0; i != (int)irblks.size(); ++i) { int blk_proc = -1; int ix = irblks[i]; int jx = icblks[i]; c_dbcsr_get_stored_coordinates(matrix, ix, jx, &blk_proc); if (mpi_rank == blk_proc) { loc_irblks.push_back(ix); loc_icblks.push_back(jx); } } c_dbcsr_reserve_blocks(matrix, loc_irblks.data(), loc_icblks.data(), loc_irblks.size()); void* iter = nullptr; c_dbcsr_iterator_start(&iter, matrix, nullptr, nullptr, nullptr, nullptr, nullptr); while (c_dbcsr_iterator_blocks_left(iter)) { int i = -1; int j = -1; int nblk = -1; int rsize = -1; int csize = -1; bool tr = false; double* blk = nullptr; c_dbcsr_iterator_next_2d_block_d(iter, &i, &j, &blk, &tr, &nblk, &rsize, &csize, nullptr, nullptr); std::generate(blk, blk + rsize * csize, [&]() { return static_cast(std::rand()) / RAND_MAX; }); } c_dbcsr_iterator_stop(&iter); }; dbcsr_matrix matrix_a = nullptr; dbcsr_matrix matrix_b = nullptr; dbcsr_matrix matrix_c = nullptr; c_dbcsr_create_new(&matrix_a, "matrix a", dist1, dbcsr_type_no_symmetry, row_blk_sizes_1.data(), row_blk_sizes_1.size(), col_blk_sizes_1.data(), col_blk_sizes_1.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_create_new(&matrix_b, "matrix b", dist2, dbcsr_type_no_symmetry, row_blk_sizes_2.data(), row_blk_sizes_2.size(), col_blk_sizes_2.data(), col_blk_sizes_2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_create_new(&matrix_c, "matrix c", dist3, dbcsr_type_no_symmetry, row_blk_sizes_1.data(), row_blk_sizes_1.size(), col_blk_sizes_2.data(), col_blk_sizes_2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); // indices of non-zero blocks std::vector irblks_1 = {0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 3, 3, 3}; std::vector icblks_1 = {0, 1, 2, 4, 0, 2, 3, 1, 3, 4, 0, 1, 2}; std::vector irblks_2 = {0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4}; std::vector icblks_2 = {0, 2, 3, 0, 1, 2, 3, 0, 2, 3, 1, 2, 3, 0, 1, 2, 3}; std::vector irblks_3 = {0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 3, 3, 3, 3}; std::vector icblks_3 = {0, 1, 2, 3, 0, 2, 3, 1, 2, 3, 0, 1, 2, 3}; fill_matrix(matrix_a, irblks_1, icblks_1); c_dbcsr_finalize(matrix_a); fill_matrix(matrix_b, irblks_2, icblks_2); c_dbcsr_finalize(matrix_b); fill_matrix(matrix_c, irblks_3, icblks_3); c_dbcsr_finalize(matrix_c); // Compute C = 3.0 * A * B + 2.0 * C c_dbcsr_multiply_d('N', 'N', 3.0, matrix_a, matrix_b, 2.0, matrix_c, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_print(matrix_c); // release the matrices c_dbcsr_release(&matrix_a); c_dbcsr_release(&matrix_b); c_dbcsr_release(&matrix_c); c_dbcsr_distribution_release(&dist1); c_dbcsr_distribution_release(&dist2); c_dbcsr_distribution_release(&dist3); MPI_Comm_free(&group); // finalize the DBCSR library c_dbcsr_finalize_lib(); // finalize MPI MPI_Finalize(); return 0; } dbcsr-2.8.0/examples/dbcsr_tensor_example_1.F000066400000000000000000001165411472627742600212160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! program dbcsr_tensor_example_1 !! Sparse tensor contraction example use mpi use dbcsr_api, only: & dbcsr_type, dbcsr_distribution_type, dbcsr_init_lib, dbcsr_distribution_new, & dbcsr_type_no_symmetry, dbcsr_create, dbcsr_iterator_start, dbcsr_iterator_blocks_left, & dbcsr_iterator_stop, dbcsr_iterator_next_block, dbcsr_iterator_type, dbcsr_put_block, & dbcsr_reserve_blocks, dbcsr_scalar, dbcsr_finalize_lib, dbcsr_distribution_release, & dbcsr_nblkrows_total, dbcsr_type_real_8, dbcsr_release, dbcsr_nblkcols_total, dbcsr_finalize, & dbcsr_get_stored_coordinates, dbcsr_get_info, dbcsr_filter, dbcsr_checksum use dbcsr_tensor_api, only: & dbcsr_t_create, dbcsr_t_copy_matrix_to_tensor, & dbcsr_t_pgrid_type, dbcsr_t_type, dbcsr_t_distribution_type, dbcsr_t_nblks_total, & dbcsr_t_reserve_blocks, dbcsr_t_iterator_start, dbcsr_t_iterator_blocks_left, & dbcsr_t_iterator_next_block, dbcsr_t_iterator_stop, dbcsr_t_default_distvec, dbcsr_t_put_block, & dbcsr_t_copy, dbcsr_t_distribution_new, dbcsr_t_distribution_destroy, dbcsr_t_write_blocks, dbcsr_t_contract, & dbcsr_t_copy_tensor_to_matrix, dbcsr_t_destroy, dbcsr_t_pgrid_destroy, dbcsr_t_nblks_total, & dbcsr_t_pgrid_create, dbcsr_t_iterator_type, dbcsr_t_get_stored_coordinates, dbcsr_t_get_info, dbcsr_t_filter, & dbcsr_t_checksum, dbcsr_t_clear, dbcsr_t_batched_contract_init, dbcsr_t_batched_contract_finalize use iso_fortran_env, only: & output_unit, real64, int64 ! -------------------------------------------------------------------------------------------------- ! this example implements the sparse tensor contraction (einstein notation) ! c(n,o) = c(n,o) + a(i,j,k) x a(l,m,k) x b(i,l,n) x (b(m,o,j) + b(o,m,j)) ! ! the tensors have the following shape and entries: ! a: n x n x 2n: a(i,j,k) = exp(-1/3*alpha*((i-j)**2+(i-k)**2+(j-k)**2)) ! b: n x n x n: b(i,j,k) = exp(-1/3*beta*((i-j)**2+(i-k)**2+(j-k)**2)) ! c: n x n: c(i,j) = exp(-1/2*gamma*(i-j)**2) ! ! due to the exponential decay of the tensor elements w.r.t. difference between two indices, ! all tensors are sparse. neglect of small tensor elements is controlled by threshold 'filter_eps': ! tensor blocks with frobenius norm < filter_eps are neglected. ! ! block sizes are set randomly in this example to demonstrate a heterogeneous sparsity pattern, ! these should ideally be adapted to the natural sparsity pattern of the problem ! (e.g. blocks corresponding to a set of gaussian basis functions with same exponent) ! ! DBCSR provides two basic operations in terms of which any tensor contraction can be expressed: ! dbcsr_t_contract: contraction of a pair of tensors ! dbcsr_t_copy: copy supporting redistribution and index permutation ! ! by default, DBCSR supports tensors of ranks between 2 and 4. ! higher ranks can be enabled by adapting 'maxrank' in 'dbcsr_tensor.fypp'. ! ! the above contraction is executed in the following order: ! 1) d(i,j,l,m) = a(i,j,k) x a(l,m,k) ! 2) e(j,m,n) = d(i,j,l,m) x b(i,l,n) ! 3) f(j,m,o) = b(m,o,j) + b(o,m,j) ! 4) c(n,o) = c(n,o) + e(j,m,n) x f(j,m,o) ! ! how to run (this example and DBCSR for tensors in general): ! - best performance is obtained by running with mpi and one openmp thread per rank. ! - ideally number of mpi ranks should be composed of small prime factors (e.g. powers of 2). ! - for sparse data & heterogeneous block sizes, DBCSR should be run on CPUs with libxsmm backend. ! - for dense data best performance is obtained by choosing homogeneous block sizes of 64 and by ! compiling with GPU support. ! -------------------------------------------------------------------------------------------------- ! ------ Parameters ------ ! example type: ! - 1: debug (small & verbose) ! - 2: default (medium size) ! - 3: large (requires parallelism) ! - 4: large, batched contraction to reduce memory (does not require parallelism) integer, parameter :: example_type = 2 ! filter threshold (larger value means more sparse but less accurate) real(real64), parameter :: filter_eps = 1.0e-08_real64 ! number of batches in one dimension (to reduce memory footprint) integer, parameter :: nbatch = 8 ! exponents for gaussians real(real64) :: alpha, beta, gamma ! maximum block size (actual block sizes are random between 1 and this number) integer :: max_bsize ! tensor size in one dimension (n) integer :: nel ! tune sparsity by scaling exponent for calculation of tensor elements real(real64) :: scale_exp ! contract all tensors at once logical :: contract_direct ! contract in batches (memory saving) logical :: contract_batched ! verbosity level ! 0: essential output ! 1: tensor log ! 2: verbose tensor log ! 3: verbose tensor log and print all tensor data integer :: verbosity integer :: & ierr, numnodes, mynode, node_holds_blk, io_unit, io_unit_dbcsr, ind, row, col, blk, group, & i, j, k, l, n, o, i_arr, j_arr, k_arr, l_arr, n_arr, o_arr, blk_size, & min_exp, min_exp_ij, min_exp_ik, min_exp_jk, min_exp_il, min_exp_in, min_exp_ln, & ibatch, jbatch, lbatch, mbatch integer, dimension(:), allocatable :: & offset_i, offset_j, offset_l, offset_k, offset_n, tmp, & start_batch_i, start_batch_j, start_batch_l, start_batch_m, & end_batch_i, end_batch_j, end_batch_l, end_batch_m integer, dimension(:), allocatable, target :: & blk_ind_1, blk_ind_2, blk_ind_3, & blk_size_i, blk_size_j, blk_size_k, blk_size_l, blk_size_m, blk_size_n, blk_size_o, & dist_1, dist_2, dist_3, dist_4 integer, dimension(:, :), allocatable :: bounds_1, bounds_2, bounds_3 integer, dimension(:), pointer :: & row_dist, col_dist, row_blk_size, col_blk_size, row_offset, col_offset integer, dimension(2) :: shape_2d, blk_ind_2d, blk_size_2d, blk_offset_2d, pdims_2d integer, dimension(3) :: blk_ind_3d, pdims_3d, shape_3d, blk_size_3d, blk_offset_3d integer, dimension(4) :: shape_4d, pdims_4d integer, dimension(7) :: shape_ijklmno integer(int64) :: nflop_sum, nflop real(real64) :: cs, t1, t0, time, flop_rate real(real64), dimension(:, :), pointer :: blk_values_2d real(real64), dimension(:, :, :), allocatable :: blk_values_3d logical :: tr logical, dimension(2) :: period = .true. type(dbcsr_type) :: c_matrix type(dbcsr_distribution_type) :: dist_matrix type(dbcsr_iterator_type) :: iter_matrix type(dbcsr_t_pgrid_type) :: pgrid_3d, pgrid_4d type(dbcsr_t_distribution_type) :: dist_tensor type(dbcsr_t_type) :: a_ijk, a_lmk, b_iln, c_no, d_ijlm, e_jmn, f_jmo type(dbcsr_t_iterator_type) :: iter_tensor ! prefactor in exponent for tensor data alpha = 1.0_real64; beta = 0.5_real64; gamma = 2.0_real64 ! parameters for different example types select case (example_type) case (1) nel = 10 max_bsize = 3 verbosity = 3 scale_exp = 10.0_real64 contract_direct = .true. contract_batched = .false. case (2) nel = 200 max_bsize = 10 verbosity = 1 scale_exp = 0.01_real64 contract_direct = .true. contract_batched = .false. case (3) nel = 2000 max_bsize = 10 verbosity = 1 scale_exp = 0.01_real64 contract_direct = .true. contract_batched = .false. case (4) nel = 2000 max_bsize = 10 verbosity = 0 scale_exp = 0.01_real64 contract_direct = .false. contract_batched = .true. end select alpha = alpha*scale_exp beta = beta*scale_exp gamma = gamma*scale_exp ! initialize mpi call mpi_init(ierr) if (ierr /= 0) stop "error in mpi_init" call mpi_comm_size(mpi_comm_world, numnodes, ierr) if (ierr /= 0) stop "error in mpi_comm_size" call mpi_comm_rank(mpi_comm_world, mynode, ierr) if (ierr /= 0) stop "error in mpi_comm_rank" ! initialize DBCSR call dbcsr_init_lib(mpi_comm_world) ! prepare output io_unit_dbcsr = -1 io_unit = -1 if (mynode == 0 .and. verbosity > 0) io_unit_dbcsr = output_unit if (mynode == 0) io_unit = output_unit ! create block sizes call random_blk_sizes(nel, shape_ijklmno(1), blk_size_i) call random_blk_sizes(nel, shape_ijklmno(2), blk_size_j) call random_blk_sizes(2*nel, shape_ijklmno(3), blk_size_k) call random_blk_sizes(nel, shape_ijklmno(4), blk_size_l) call random_blk_sizes(nel, shape_ijklmno(5), blk_size_m) call random_blk_sizes(nel, shape_ijklmno(6), blk_size_n) call random_blk_sizes(nel, shape_ijklmno(7), blk_size_o) ! ------ create matrix c[no] ------ ! shape (number of blocks in each dimension) shape_2d = shape_ijklmno(6:7) ! set up 2-dimensional process grid pdims_2d(:) = 0 call mpi_dims_create(numnodes, 2, pdims_2d, ierr) if (ierr /= 0) stop "error in mpi_dims_create" call mpi_cart_create(mpi_comm_world, 2, pdims_2d, period, .false., group, ierr) if (ierr /= 0) stop "error in mpi_cart_create" ! row and column distribution (mapping blocks in each dimension to process grid coordinate) ! this routine creates a load-balanced distribution for heterogeneous block sizes, alternatively ! any custom distribution can be used allocate (dist_1(shape_2d(1))) call dbcsr_t_default_distvec(shape_2d(1), pdims_2d(1), blk_size_n, dist_1) allocate (dist_2(shape_2d(2))) call dbcsr_t_default_distvec(shape_2d(2), pdims_2d(2), blk_size_o, dist_2) ! convert to pointers because DBCSR matrix api only accepts pointers row_dist => dist_1 col_dist => dist_2 ! create distribution call dbcsr_distribution_new(dist_matrix, group=group, row_dist=row_dist, col_dist=col_dist) deallocate (dist_1, dist_2) ! convert to pointers since DBCSR matrix api only accepts pointers row_blk_size => blk_size_n col_blk_size => blk_size_o ! create DBCSR matrix call dbcsr_create(matrix=c_matrix, name="c[n|o]", dist=dist_matrix, matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_size, col_blk_size=col_blk_size, data_type=dbcsr_type_real_8) call dbcsr_distribution_release(dist_matrix) ! ------ fill matrix c[no] ------ ! reserve non-zero blocks. for performance it is important to first reserve all present blocks ! before calculating them and inserting them into DBCSR matrix. call dbcsr_get_info(c_matrix, row_blk_offset=row_offset, col_blk_offset=col_offset) ind = 0 allocate (blk_ind_1(0), blk_ind_2(0)) do row = 1, dbcsr_nblkrows_total(c_matrix) do col = 1, dbcsr_nblkcols_total(c_matrix) ! only consider blocks that are local to this rank (according to distribution) call dbcsr_get_stored_coordinates(c_matrix, row, col, node_holds_blk) if (node_holds_blk /= mynode) cycle ! calculate largest matrix element to determine an upper bound for block frobenius norm ! block is reserved only if this estimate is larger than the filter_eps parameter min_exp = block_minabsdiff(row_offset(row), col_offset(col), row_blk_size(row), col_blk_size(col)) blk_size = row_blk_size(row)*col_blk_size(col) if (blk_size*exp(-0.5*gamma*real(min_exp**2)) < filter_eps) cycle ind = ind + 1 ! store index of block to be reserved call move_alloc(blk_ind_1, tmp) allocate (blk_ind_1(ind)) blk_ind_1(:ind - 1) = tmp; deallocate (tmp) call move_alloc(blk_ind_2, tmp) allocate (blk_ind_2(ind)) blk_ind_2(:ind - 1) = tmp; deallocate (tmp) blk_ind_1(ind) = row blk_ind_2(ind) = col end do end do ! reserve blocks call dbcsr_reserve_blocks(c_matrix, blk_ind_1, blk_ind_2) deallocate (blk_ind_1, blk_ind_2) ! iterate over reserved matrix blocks to fill them with data call dbcsr_iterator_start(iter_matrix, c_matrix) do while (dbcsr_iterator_blocks_left(iter_matrix)) call dbcsr_iterator_next_block(iter_matrix, blk_ind_2d(1), blk_ind_2d(2), blk_values_2d, tr, & row_size=blk_size_2d(1), col_size=blk_size_2d(2), & row_offset=blk_offset_2d(1), col_offset=blk_offset_2d(2)) do n_arr = 1, blk_size_2d(1) do o_arr = 1, blk_size_2d(2) ! get matrix element index n & o from block offset n = n_arr + blk_offset_2d(1) - 1 o = o_arr + blk_offset_2d(2) - 1 ! calculate matrix element blk_values_2d(n_arr, o_arr) = exp(-0.5*gamma*real((n - o)**2)) end do end do end do call dbcsr_iterator_stop(iter_matrix) ! finalize the DBCSR matrix call dbcsr_finalize(c_matrix) ! sparsity refinement by removing small blocks call dbcsr_filter(c_matrix, filter_eps) ! create tensor from DBCSR matrix for tensor contraction and copy data ! (alternatively we could have directly created c_matrix as a tensor) call dbcsr_t_create(c_matrix, c_no) call dbcsr_t_copy_matrix_to_tensor(c_matrix, c_no) ! ------ create tensor a[ijk] ------ ! note: tensor api is analogous to matrix api with a few differences of technical and historical nature shape_3d = shape_ijklmno(1:3) ! n-rank tensor requires an n-dimensional process grid: ! 'dbcsr_t_pgrid_create' is analogous to 'mpi_cart_create' but comes with some additional defaults. ! If the tensor dimensions vary significantly in size, it's important for performance to use the ! optional argument 'tensor_dims' to specify the tensor (block) dimensions. pdims_3d(:) = 0 call dbcsr_t_pgrid_create(mpi_comm_world, pdims_3d, pgrid_3d) allocate (dist_1(shape_3d(1))) call dbcsr_t_default_distvec(shape_3d(1), pdims_3d(1), blk_size_i, dist_1) allocate (dist_2(shape_3d(2))) call dbcsr_t_default_distvec(shape_3d(2), pdims_3d(2), blk_size_j, dist_2) allocate (dist_3(shape_3d(3))) call dbcsr_t_default_distvec(shape_3d(3), pdims_3d(3), blk_size_k, dist_3) call dbcsr_t_distribution_new(dist_tensor, pgrid_3d, dist_1, dist_2, dist_3) deallocate (dist_1, dist_2, dist_3) ! create tensor. Compared with dbcsr_create this takes 2 additional arguments to control how the ! tensor is internally represented as a matrix: ! - map1_2d: which tensor dimensions are mapped to the first matrix dimension (in this case i & j) ! - map2_2d: which tensor dimensions are mapped to the second matrix dimension (in this case k) ! (these arguments need to be given for performance reasons, see documentation of dbcsr_t_contract ! for more info) call dbcsr_t_create(a_ijk, "a[ij|k]", dist_tensor, & map1_2d=[1, 2], map2_2d=[3], & data_type=dbcsr_type_real_8, & blk_size_1=blk_size_i, blk_size_2=blk_size_j, blk_size_3=blk_size_k) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ create a[lmk] ------ ! note: normally we can just create an exact copy by calling: ! call dbcsr_t_create(a_ijk, a_lmk) ! call dbcsr_t_copy(a_ijk, a_lmk) ! here we need to create from scratch since the tensors have different block sizes shape_3d = shape_ijklmno([4, 5, 3]) allocate (dist_1(shape_3d(1))) call dbcsr_t_default_distvec(shape_3d(1), pdims_3d(1), blk_size_l, dist_1) allocate (dist_2(shape_3d(2))) call dbcsr_t_default_distvec(shape_3d(2), pdims_3d(2), blk_size_m, dist_2) allocate (dist_3(shape_3d(3))) call dbcsr_t_default_distvec(shape_3d(3), pdims_3d(3), blk_size_k, dist_3) call dbcsr_t_distribution_new(dist_tensor, pgrid_3d, dist_1, dist_2, dist_3) deallocate (dist_1, dist_2, dist_3) call dbcsr_t_create(a_lmk, "a[lm|k]", dist_tensor, [1, 2], [3], dbcsr_type_real_8, & blk_size_l, blk_size_m, blk_size_k) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ fill tensor a[ijk] and copy to a[lmk] ------ allocate (offset_i(dbcsr_t_nblks_total(a_ijk, 1))) allocate (offset_j(dbcsr_t_nblks_total(a_ijk, 2))) allocate (offset_k(dbcsr_t_nblks_total(a_ijk, 3))) call dbcsr_t_get_info(a_ijk, blk_offset_1=offset_i, blk_offset_2=offset_j, blk_offset_3=offset_k) ind = 0 allocate (blk_ind_1(0), blk_ind_2(0), blk_ind_3(0)) do i = 1, dbcsr_t_nblks_total(a_ijk, 1) do j = 1, dbcsr_t_nblks_total(a_ijk, 2) do k = 1, dbcsr_t_nblks_total(a_ijk, 3) call dbcsr_t_get_stored_coordinates(a_ijk, [i, j, k], node_holds_blk) if (node_holds_blk /= mynode) cycle min_exp_ij = block_minabsdiff(offset_i(i), offset_j(j), blk_size_i(i), blk_size_j(j)) min_exp_ik = block_minabsdiff(offset_i(i), offset_k(k), blk_size_i(i), blk_size_k(k)) min_exp_jk = block_minabsdiff(offset_j(j), offset_k(k), blk_size_j(j), blk_size_k(k)) blk_size = blk_size_i(i)*blk_size_j(j)*blk_size_k(k) if (blk_size*exp(-1./3*alpha*real(min_exp_ij**2 + min_exp_ik**2 + min_exp_jk**2)) < filter_eps) cycle ind = ind + 1 call move_alloc(blk_ind_1, tmp) allocate (blk_ind_1(ind)) blk_ind_1(:ind - 1) = tmp; deallocate (tmp) call move_alloc(blk_ind_2, tmp) allocate (blk_ind_2(ind)) blk_ind_2(:ind - 1) = tmp; deallocate (tmp) call move_alloc(blk_ind_3, tmp) allocate (blk_ind_3(ind)) blk_ind_3(:ind - 1) = tmp; deallocate (tmp) blk_ind_1(ind) = i blk_ind_2(ind) = j blk_ind_3(ind) = k end do end do end do call dbcsr_t_reserve_blocks(a_ijk, blk_ind_1, blk_ind_2, blk_ind_3) deallocate (blk_ind_1, blk_ind_2, blk_ind_3) call dbcsr_t_iterator_start(iter_tensor, a_ijk) do while (dbcsr_t_iterator_blocks_left(iter_tensor)) ! direct access to block pointers via iterator is not possible in the tensor api ! the iterator goes over indices and then we call 'put_block' call dbcsr_t_iterator_next_block(iter_tensor, blk_ind_3d, blk, blk_size=blk_size_3d, blk_offset=blk_offset_3d) allocate (blk_values_3d(blk_size_3d(1), blk_size_3d(2), blk_size_3d(3))) do i_arr = 1, blk_size_3d(1) do j_arr = 1, blk_size_3d(2) do k_arr = 1, blk_size_3d(3) i = i_arr + blk_offset_3d(1) - 1 j = j_arr + blk_offset_3d(2) - 1 k = k_arr + blk_offset_3d(3) - 1 blk_values_3d(i_arr, j_arr, k_arr) = exp(-1./3*alpha*real((i - j)**2 + (i - k)**2 + (j - k)**2)) end do end do end do call dbcsr_t_put_block(a_ijk, blk_ind_3d, blk_size_3d, blk_values_3d) deallocate (blk_values_3d) end do call dbcsr_t_iterator_stop(iter_tensor) call dbcsr_t_filter(a_ijk, filter_eps) ! no need to finalize for tensors, this is done internally ! fill tensor (lmk) by copying from a[ijk] call dbcsr_t_copy(a_ijk, a_lmk) call dbcsr_t_filter(a_lmk, filter_eps) ! ------ create tensor b[iln] ------ shape_3d = shape_ijklmno([1, 4, 6]) allocate (dist_1(shape_3d(1))) call dbcsr_t_default_distvec(shape_3d(1), pdims_3d(1), blk_size_i, dist_1) allocate (dist_2(shape_3d(2))) call dbcsr_t_default_distvec(shape_3d(2), pdims_3d(2), blk_size_l, dist_2) allocate (dist_3(shape_3d(3))) call dbcsr_t_default_distvec(shape_3d(3), pdims_3d(3), blk_size_n, dist_3) call dbcsr_t_distribution_new(dist_tensor, pgrid_3d, dist_1, dist_2, dist_3) deallocate (dist_1, dist_2, dist_3) call dbcsr_t_create(b_iln, "b[il|n]", dist_tensor, [1, 2], [3], dbcsr_type_real_8, & blk_size_i, blk_size_l, blk_size_n) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ fill tensor b[iln] ------ allocate (offset_l(dbcsr_t_nblks_total(b_iln, 2))) allocate (offset_n(dbcsr_t_nblks_total(b_iln, 3))) call dbcsr_t_get_info(b_iln, blk_offset_2=offset_l, blk_offset_3=offset_n) ind = 0 allocate (blk_ind_1(0), blk_ind_2(0), blk_ind_3(0)) do i = 1, dbcsr_t_nblks_total(b_iln, 1) do l = 1, dbcsr_t_nblks_total(b_iln, 2) do n = 1, dbcsr_t_nblks_total(b_iln, 3) call dbcsr_t_get_stored_coordinates(b_iln, [i, l, n], node_holds_blk) if (node_holds_blk /= mynode) cycle min_exp_il = block_minabsdiff(offset_i(i), offset_l(l), blk_size_i(i), blk_size_l(l)) min_exp_in = block_minabsdiff(offset_i(i), offset_n(n), blk_size_i(i), blk_size_n(n)) min_exp_ln = block_minabsdiff(offset_l(l), offset_n(n), blk_size_l(l), blk_size_n(n)) blk_size = blk_size_i(i)*blk_size_l(l)*blk_size_n(n) if (blk_size*exp(-1./3*beta*real(min_exp_il**2 + min_exp_in**2 + min_exp_ln**2)) < filter_eps) cycle ind = ind + 1 call move_alloc(blk_ind_1, tmp) allocate (blk_ind_1(ind)) blk_ind_1(:ind - 1) = tmp; deallocate (tmp) call move_alloc(blk_ind_2, tmp) allocate (blk_ind_2(ind)) blk_ind_2(:ind - 1) = tmp; deallocate (tmp) call move_alloc(blk_ind_3, tmp) allocate (blk_ind_3(ind)) blk_ind_3(:ind - 1) = tmp; deallocate (tmp) blk_ind_1(ind) = i blk_ind_2(ind) = l blk_ind_3(ind) = n end do end do end do call dbcsr_t_reserve_blocks(b_iln, blk_ind_1, blk_ind_2, blk_ind_3) deallocate (blk_ind_1, blk_ind_2, blk_ind_3) call dbcsr_t_iterator_start(iter_tensor, b_iln) do while (dbcsr_t_iterator_blocks_left(iter_tensor)) call dbcsr_t_iterator_next_block(iter_tensor, blk_ind_3d, blk, blk_size=blk_size_3d, blk_offset=blk_offset_3d) allocate (blk_values_3d(blk_size_3d(1), blk_size_3d(2), blk_size_3d(3))) do i_arr = 1, blk_size_3d(1) do l_arr = 1, blk_size_3d(2) do n_arr = 1, blk_size_3d(3) i = i_arr + blk_offset_3d(1) - 1 l = l_arr + blk_offset_3d(2) - 1 n = n_arr + blk_offset_3d(3) - 1 blk_values_3d(i_arr, l_arr, n_arr) = exp(-1./3*beta*real((i - l)**2 + (i - n)**2 + (l - n)**2)) end do end do end do call dbcsr_t_put_block(b_iln, blk_ind_3d, blk_size_3d, blk_values_3d) deallocate (blk_values_3d) end do call dbcsr_t_iterator_stop(iter_tensor) call dbcsr_t_filter(b_iln, filter_eps) ! ------ create tensor e[jmn] ------ shape_3d = shape_ijklmno([2, 5, 6]) allocate (dist_1(shape_3d(1))) call dbcsr_t_default_distvec(shape_3d(1), pdims_3d(1), blk_size_j, dist_1) allocate (dist_2(shape_3d(2))) call dbcsr_t_default_distvec(shape_3d(2), pdims_3d(2), blk_size_m, dist_2) allocate (dist_3(shape_3d(3))) call dbcsr_t_default_distvec(shape_3d(3), pdims_3d(3), blk_size_n, dist_3) call dbcsr_t_distribution_new(dist_tensor, pgrid_3d, dist_1, dist_2, dist_3) deallocate (dist_1, dist_2, dist_3) call dbcsr_t_create(e_jmn, "e[jm|n]", dist_tensor, [1, 2], [3], dbcsr_type_real_8, & blk_size_j, blk_size_m, blk_size_n) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ create tensor f[jmo] ------ shape_3d = shape_ijklmno([2, 5, 7]) allocate (dist_1(shape_3d(1))) call dbcsr_t_default_distvec(shape_3d(1), pdims_3d(1), blk_size_j, dist_1) allocate (dist_2(shape_3d(2))) call dbcsr_t_default_distvec(shape_3d(2), pdims_3d(2), blk_size_m, dist_2) allocate (dist_3(shape_3d(3))) call dbcsr_t_default_distvec(shape_3d(3), pdims_3d(3), blk_size_o, dist_3) call dbcsr_t_distribution_new(dist_tensor, pgrid_3d, dist_1, dist_2, dist_3) deallocate (dist_1, dist_2, dist_3) call dbcsr_t_create(f_jmo, "f[jm|o]", dist_tensor, [1, 2], [3], dbcsr_type_real_8, & blk_size_j, blk_size_m, blk_size_o) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ create and fill tensor f[jmo] ------ ! ------ f(j,m,o) = b(m,o,j) + b(o,m,j) ------ ! note: order argument of dbcsr_t_copy allows for arbitrary index permutations ! (same convention as fortran reshape intrinsic) ! f(j,m,o) = b(m,o,j) call dbcsr_t_copy(b_iln, f_jmo, order=[2, 3, 1]) ! f(j,m,o) = f(j,m,o) + b(o,m,j) call dbcsr_t_copy(b_iln, f_jmo, order=[3, 2, 1], summation=.true.) call dbcsr_t_filter(f_jmo, filter_eps) ! ------ create tensor d[i,j,l,m] ------ shape_4d = shape_ijklmno([1, 2, 4, 5]) pdims_4d(:) = 0 call dbcsr_t_pgrid_create(mpi_comm_world, pdims_4d, pgrid_4d) allocate (dist_1(shape_4d(1))) call dbcsr_t_default_distvec(shape_4d(1), pdims_4d(1), blk_size_i, dist_1) allocate (dist_2(shape_4d(2))) call dbcsr_t_default_distvec(shape_4d(2), pdims_4d(2), blk_size_j, dist_2) allocate (dist_3(shape_4d(3))) call dbcsr_t_default_distvec(shape_4d(3), pdims_4d(3), blk_size_l, dist_3) allocate (dist_4(shape_4d(4))) call dbcsr_t_default_distvec(shape_4d(4), pdims_4d(4), blk_size_m, dist_4) call dbcsr_t_distribution_new(dist_tensor, pgrid_4d, dist_1, dist_2, dist_3, dist_4) deallocate (dist_1, dist_2, dist_3, dist_4) call dbcsr_t_create(d_ijlm, "d[ij|lm]", dist_tensor, [1, 2], [3, 4], dbcsr_type_real_8, & blk_size_i, blk_size_j, blk_size_l, blk_size_m) call dbcsr_t_distribution_destroy(dist_tensor) ! ------ write tensors (for debugging purposes only) ------ if (verbosity == 3) call dbcsr_t_write_blocks(a_ijk, io_unit_dbcsr, output_unit) if (verbosity == 3) call dbcsr_t_write_blocks(b_iln, io_unit_dbcsr, output_unit) if (verbosity == 3) call dbcsr_t_write_blocks(c_no, io_unit_dbcsr, output_unit) if (contract_direct) then ! ------ d(i,j,l,m) = a(i,j,k) x a(l,m,k) ------ ! performance measurement nflop_sum = 0 call cpu_time(t0) ! contract_1: indices of first tensor to sum ! notcontract_1: all other indices of first tensor ! contract_2: indices of second tensor to sum (corresponding to contract_1) ! notcontract_2: all other indices of second tensor ! map_1: indices of result tensor corresponding to notcontract_1 ! map_2: indices of result tensor corresponding to notcontract_2 call dbcsr_t_contract(alpha=dbcsr_scalar(1.0_real64), tensor_1=a_ijk, tensor_2=a_lmk, & beta=dbcsr_scalar(0.0_real64), tensor_3=d_ijlm, & contract_1=[3], notcontract_1=[1, 2], & contract_2=[3], notcontract_2=[1, 2], & map_1=[1, 2], map_2=[3, 4], & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, log_verbose=verbosity >= 2, & flop=nflop) nflop_sum = nflop_sum + nflop ! ------ e(j,m,n) = d(i,j,l,m) x b(i,l,n) ------ ! note: tensor d was created with map1_2d, map2_2d arguments inconsistent with ! contract_1 and notcontract_1 since this tensor was created with the previous contraction in mind. ! in this case tensor will be redistributed to the correct layout automatically. call dbcsr_t_contract(dbcsr_scalar(1.0_real64), d_ijlm, b_iln, dbcsr_scalar(0.0_real64), e_jmn, & contract_1=[1, 3], notcontract_1=[2, 4], & contract_2=[1, 2], notcontract_2=[3], & map_1=[1, 2], map_2=[3], & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, log_verbose=verbosity >= 2, & flop=nflop) nflop_sum = nflop_sum + nflop ! free memory call dbcsr_t_clear(d_ijlm) ! ------ c(n,o) = c(n,o) + e(j,m,n) x f(j,m,o) ------ ! summation to c is done by setting beta parameter to 1 call dbcsr_t_contract(dbcsr_scalar(1.0_real64), e_jmn, f_jmo, dbcsr_scalar(1.0_real64), c_no, & contract_1=[1, 2], notcontract_1=[3], & contract_2=[1, 2], notcontract_2=[3], & map_1=[1], map_2=[2], & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, log_verbose=verbosity >= 2, & flop=nflop) nflop_sum = nflop_sum + nflop ! free memory call dbcsr_t_clear(e_jmn) call cpu_time(t1) ! ------ verify result by calculating checksum of c ------ cs = dbcsr_t_checksum(c_no) if (io_unit > 0) write (io_unit, "(a, e20.13)") "checksum matrix c", cs ! ------ write contraction result (for debugging purposes only) ------ if (verbosity == 3) call dbcsr_t_write_blocks(c_no, io_unit_dbcsr, output_unit) ! ------ output performance measurements ------ ! useful to test strong scaling & overhead of batched contraction time = t1 - t0 flop_rate = real(nflop_sum, real64)/(1.0e09_real64*time) if (io_unit > 0) then write (io_unit, "(a,t73,es8.2)") "performance: total number of flops:", real(nflop_sum*numnodes) write (io_unit, "(a,t66,f15.2)") "performance: total execution time:", time write (io_unit, "(a,t66,f15.2)") "performance: contraction flop rate (gflops / mpi rank):", flop_rate end if end if if (contract_batched) then ! ------ batched contraction ------ ! reduce memory by contracting over batches (such that intermediate tensors are never fully held in memory) ! indices i,j,l,m are split into n batches each (these indices belong to largest tensor d[ijlm]) ! performance measurement nflop_sum = 0 call cpu_time(t0) call create_batches(blk_size_i, nbatch, start_batch_i, end_batch_i) call create_batches(blk_size_j, nbatch, start_batch_j, end_batch_j) call create_batches(blk_size_l, nbatch, start_batch_l, end_batch_l) call create_batches(blk_size_m, nbatch, start_batch_m, end_batch_m) call dbcsr_t_copy_matrix_to_tensor(c_matrix, c_no) ! for better performance (avoiding communications) call init routine on all tensors that appear ! in multiple contraction calls with the same bounds: call dbcsr_t_batched_contract_init(c_no) ! iterate over index batches do jbatch = 1, nbatch do mbatch = 1, nbatch do ibatch = 1, nbatch call dbcsr_t_batched_contract_init(a_ijk) do lbatch = 1, nbatch ! ------ d(i,j,l,m) = a(i,j,k) x a(l,m,k) ------ ! specify bounds corresponding to the contraction index sets allocate (bounds_2(2, 2), bounds_3(2, 2)) ! bounds corresponding to notcontract_1 indices i,j bounds_2(:, 1) = [start_batch_i(ibatch), end_batch_i(ibatch)] bounds_2(:, 2) = [start_batch_j(jbatch), end_batch_j(jbatch)] ! bounds corresponding to notcontract_2 indices l,m bounds_3(:, 1) = [start_batch_l(lbatch), end_batch_l(lbatch)] bounds_3(:, 2) = [start_batch_m(mbatch), end_batch_m(mbatch)] call dbcsr_t_contract(dbcsr_scalar(1.0_real64), a_ijk, a_lmk, & dbcsr_scalar(0.0_real64), d_ijlm, & contract_1=[3], notcontract_1=[1, 2], & contract_2=[3], notcontract_2=[1, 2], & map_1=[1, 2], map_2=[3, 4], & bounds_2=bounds_2, & bounds_3=bounds_3, & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, & flop=nflop) nflop_sum = nflop_sum + nflop deallocate (bounds_2, bounds_3) ! ------ e(j,m,n) = d(i,j,l,m) x b(i,l,n) ------ allocate (bounds_1(2, 2), bounds_2(2, 2)) ! bounds corresponding to contract indices i,l bounds_1(:, 1) = [start_batch_i(ibatch), end_batch_i(ibatch)] bounds_1(:, 2) = [start_batch_l(lbatch), end_batch_l(lbatch)] ! bounds corresponding to notcontract_1 indices j,m bounds_2(:, 1) = [start_batch_j(jbatch), end_batch_j(jbatch)] bounds_2(:, 2) = [start_batch_m(mbatch), end_batch_m(mbatch)] ! note: we sum up contributions from batches i & l, thus beta parameter set to 1 call dbcsr_t_contract(dbcsr_scalar(1.0_real64), d_ijlm, b_iln, dbcsr_scalar(1.0_real64), e_jmn, & contract_1=[1, 3], notcontract_1=[2, 4], & contract_2=[1, 2], notcontract_2=[3], & map_1=[1, 2], map_2=[3], & bounds_1=bounds_1, bounds_2=bounds_2, & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, & flop=nflop) nflop_sum = nflop_sum + nflop deallocate (bounds_1, bounds_2) ! free memory call dbcsr_t_clear(d_ijlm) end do ! complete batched contraction of a call dbcsr_t_batched_contract_finalize(a_ijk) end do ! ------ c(n,o) = c(n,o) + e(j,m,n) x f(j,m,o) ------ allocate (bounds_1(2, 2)) ! bounds corresponding to contract indices j,m bounds_1(:, 1) = [start_batch_j(jbatch), end_batch_j(jbatch)] bounds_1(:, 2) = [start_batch_m(mbatch), end_batch_m(mbatch)] call dbcsr_t_contract(dbcsr_scalar(1.0_real64), e_jmn, f_jmo, dbcsr_scalar(1.0_real64), c_no, & contract_1=[1, 2], notcontract_1=[3], & contract_2=[1, 2], notcontract_2=[3], & map_1=[1], map_2=[2], & bounds_1=bounds_1, & filter_eps=filter_eps, & unit_nr=io_unit_dbcsr, & flop=nflop) nflop_sum = nflop_sum + nflop deallocate (bounds_1) ! free memory call dbcsr_t_clear(e_jmn) end do end do ! complete batched contraction of c call dbcsr_t_batched_contract_finalize(c_no) call cpu_time(t1) ! ------ verify result by calculating checksum of c ------ cs = dbcsr_t_checksum(c_no) if (io_unit > 0) write (io_unit, "(a, e20.13)") "checksum matrix c", cs ! ------ output performance measurements ------ ! useful to test strong scaling & overhead of batched contraction time = t1 - t0 flop_rate = real(nflop_sum, real64)/(1.0e09_real64*time) if (io_unit > 0) then write (io_unit, "(a,t73,es8.2)") "performance (batched): total number of flops:", real(nflop_sum*numnodes) write (io_unit, "(a,t66,f15.2)") "performance (batched): total execution time:", time write (io_unit, "(a,t66,f15.2)") "performance (batched): contraction flop rate (gflops / mpi rank):", flop_rate end if deallocate (start_batch_i, start_batch_j, start_batch_l, start_batch_m, & end_batch_i, end_batch_j, end_batch_l, end_batch_m) end if ! ------ copy tensor c to matrix c ------ call dbcsr_t_copy_tensor_to_matrix(c_no, c_matrix) ! ------ cleanup ------ call dbcsr_t_pgrid_destroy(pgrid_3d) call dbcsr_t_pgrid_destroy(pgrid_4d) call dbcsr_release(c_matrix) call dbcsr_t_destroy(c_no) call dbcsr_t_destroy(a_ijk) call dbcsr_t_destroy(e_jmn) call dbcsr_t_destroy(a_lmk) call dbcsr_t_destroy(b_iln) call dbcsr_t_destroy(f_jmo) call dbcsr_t_destroy(d_ijlm) deallocate (blk_size_i, blk_size_j, blk_size_k, blk_size_l, blk_size_m, blk_size_n, blk_size_o, & offset_i, offset_j, offset_k, offset_l, offset_n) call mpi_comm_free(group, ierr) if (ierr /= 0) stop "error in mpi_comm_free" ! finalize libdbcsr call dbcsr_finalize_lib() ! finalize mpi call mpi_finalize(ierr) if (ierr /= 0) stop "error in mpi_finalize" contains subroutine random_blk_sizes(total_size, nblk, blk_sizes) ! random block sizes such that sum is equal to total_size integer, intent(in) :: total_size integer, intent(out) :: nblk integer, intent(out), allocatable :: blk_sizes(:) integer, allocatable :: tmp(:) integer :: mynode, ierr, blk_sum, bsize real :: rand call mpi_comm_rank(mpi_comm_world, mynode, ierr) if (ierr /= 0) stop "error in mpi_comm_rank" if (mynode == 0) then blk_sum = 0 allocate (blk_sizes(0)) nblk = 0 do while (blk_sum < total_size) call random_number(rand) bsize = int(rand*max_bsize + 1) if (blk_sum + bsize > total_size) bsize = total_size - blk_sum blk_sum = blk_sum + bsize nblk = nblk + 1 call move_alloc(blk_sizes, tmp) allocate (blk_sizes(nblk)) blk_sizes(1:nblk - 1) = tmp; deallocate (tmp) blk_sizes(nblk) = bsize end do end if call mpi_bcast(nblk, 1, mpi_integer, 0, mpi_comm_world, ierr) if (ierr /= 0) stop "error in mpi_bcast" if (mynode /= 0) allocate (blk_sizes(nblk)) call mpi_bcast(blk_sizes, nblk, mpi_integer, 0, mpi_comm_world, ierr) if (ierr /= 0) stop "error in mpi_bcast" end subroutine function block_minabsdiff(offset_1, offset_2, size_1, size_2) ! get minimum difference between row and column indices belonging to a block defined by its ! size and offset integer, intent(in) :: offset_1, offset_2, size_1, size_2 integer :: block_minabsdiff integer, dimension(2) :: limits_1, limits_2 limits_1 = offset_1 - 1 + [1, size_1] limits_2 = offset_2 - 1 + [1, size_2] if (limits_1(2) < limits_2(1)) then block_minabsdiff = limits_2(1) - limits_1(2) elseif (limits_2(2) < limits_1(1)) then block_minabsdiff = limits_1(1) - limits_2(2) else block_minabsdiff = 0 end if end function subroutine create_batches(blk_sizes, nbatch, start_batch, end_batch) ! create tensor batches: split index at block boundaries such that each batch contains approximately ! the same number of tensor elements. integer, dimension(:), intent(in) :: blk_sizes integer, intent(in) :: nbatch integer, dimension(:), allocatable, intent(out) :: start_batch, end_batch integer :: nel, nel_batch, nblk, blk_sum, batch_sum, iblk integer, dimension(:), allocatable :: tmp nblk = size(blk_sizes) nel = sum(blk_sizes) nel_batch = nel/nbatch ibatch = 0 blk_sum = 0; batch_sum = nel_batch allocate (end_batch(0:nbatch)) allocate (start_batch(1:nbatch)) end_batch(0) = 0 do iblk = 1, nblk blk_sum = blk_sum + blk_sizes(iblk) if (blk_sum >= batch_sum) then ibatch = ibatch + 1 end_batch(ibatch) = blk_sum start_batch(ibatch) = end_batch(ibatch - 1) + 1 batch_sum = min(batch_sum + nel_batch, nel) end if end do call move_alloc(end_batch, tmp) allocate (end_batch(1:nbatch)) end_batch(:) = tmp(1:) end subroutine end program dbcsr-2.8.0/examples/dbcsr_tensor_example_2.cpp000066400000000000000000000247421472627742600216150ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include #include #include #include #include #include #include #include #include #include //-------------------------------------------------------------------------------------------------! // Example: tensor contraction (13|2)x(54|21)=(3|45) // tensor1 x tensor2 = tensor3 //-------------------------------------------------------------------------------------------------! std::vector random_dist(int dist_size, int nbins) { std::vector dist(dist_size); for (int i = 0; i < dist_size; i++) dist[i] = i % nbins; return dist; } void printvec(std::vector& v) { for (auto i : v) { std::cout << i << " "; } std::cout << '\n' << std::endl; } void fill_random(dbcsr_t_tensor tensor, std::vector> nzblocks) { int myrank, mpi_size; int dim = nzblocks.size(); MPI_Comm_rank(MPI_COMM_WORLD, &myrank); MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); std::random_device rd; std::mt19937_64 gen(rd()); std::uniform_real_distribution<> dis(-1.0, 1.0); if (myrank == 0) std::cout << "Filling Tensor..." << std::endl; if (myrank == 0) std::cout << "Dimension: " << dim << std::endl; int nblocks = nzblocks[0].size(); std::vector> mynzblocks(dim); std::vector idx(dim); for (int i = 0; i != nblocks; ++i) { // make index out of nzblocks for (int j = 0; j != dim; ++j) idx[j] = nzblocks[j][i]; int proc = -1; c_dbcsr_t_get_stored_coordinates(tensor, idx.data(), &proc); if (proc == myrank) { for (int j = 0; j != dim; ++j) mynzblocks[j].push_back(idx[j]); } } std::vector dataptr(4, nullptr); for (int i = 0; i != dim; ++i) { dataptr[i] = mynzblocks[i].size() == 0 ? nullptr : &mynzblocks[i][0]; } if (myrank == 0) std::cout << "Reserving blocks..." << std::endl; if (mynzblocks[0].size() != 0) c_dbcsr_t_reserve_blocks_index(tensor, mynzblocks[0].size(), dataptr[0], dataptr[1], dataptr[2], dataptr[3]); auto fill_rand = [&](std::vector& blk) { for (auto& e : blk) { e = dis(gen); } }; dbcsr_t_iterator iter = nullptr; c_dbcsr_t_iterator_start(&iter, tensor); std::vector loc_idx(dim); std::vector blk_sizes(dim); std::vector block(1); int blk = 0; int blk_proc = 0; while (c_dbcsr_t_iterator_blocks_left(iter)) { c_dbcsr_t_iterator_next_block(iter, loc_idx.data(), &blk, &blk_proc, blk_sizes.data(), nullptr); int tot = 1; for (int i = 0; i != dim; ++i) { tot *= blk_sizes[i]; } block.resize(tot); fill_rand(block); c_dbcsr_t_put_block(tensor, loc_idx.data(), blk_sizes.data(), block.data(), nullptr, nullptr); } c_dbcsr_t_iterator_stop(&iter); MPI_Barrier(MPI_COMM_WORLD); } int main(int argc, char* argv[]) { MPI_Init(&argc, &argv); int mpi_size, mpi_rank; MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); MPI_Comm_rank(MPI_COMM_WORLD, &mpi_rank); c_dbcsr_init_lib(MPI_COMM_WORLD, nullptr); dbcsr_t_pgrid pgrid_3d = nullptr; dbcsr_t_pgrid pgrid_4d = nullptr; std::vector dims4(4); std::vector dims3(3); MPI_Fint fcomm = MPI_Comm_c2f(MPI_COMM_WORLD); c_dbcsr_t_pgrid_create(&fcomm, dims3.data(), dims3.size(), &pgrid_3d, nullptr); c_dbcsr_t_pgrid_create(&fcomm, dims4.data(), dims4.size(), &pgrid_4d, nullptr); if (mpi_rank == 0) { std::cout << "pgrid3-dimensions:" << std::endl; printvec(dims3); std::cout << "pgrid4-dimensions:" << std::endl; printvec(dims4); } // block sizes std::vector blk1, blk2, blk3, blk4, blk5; // blk indices of non-zero blocks std::vector nz11, nz12, nz13, nz21, nz22, nz24, nz25, nz33, nz34, nz35; blk1 = {3, 9, 12, 1}; blk2 = {4, 2, 3, 1, 9, 2, 32, 10, 5, 8, 7}; blk3 = {7, 3, 8, 7, 9, 5, 10, 23, 2}; blk4 = {8, 1, 4, 13, 6}; blk5 = {4, 2, 22}; nz11 = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3}; nz12 = {2, 4, 4, 4, 5, 5, 6, 7, 9, 10, 10, 0, 0, 3, 6, 6, 8, 9, 1, 1, 4, 5, 7, 7, 8, 10, 10, 1, 3, 4, 4, 7}; nz13 = {6, 2, 4, 8, 5, 7, 1, 7, 2, 1, 2, 0, 3, 5, 1, 6, 4, 7, 2, 6, 0, 3, 2, 6, 7, 4, 7, 8, 5, 0, 1, 6}; nz21 = {0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3}; nz22 = {0, 2, 3, 5, 9, 1, 1, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 10, 0, 2, 2, 3, 4, 5, 7, 8, 10, 10, 0, 2, 3, 5, 9, 10}; nz24 = {2, 4, 1, 2, 1, 2, 4, 0, 0, 3, 1, 2, 3, 0, 3, 2, 3, 3, 1, 0, 2, 0, 0, 2, 3, 2, 3, 1, 1, 2, 0, 0, 2, 1, 4, 4}; nz25 = {0, 2, 1, 0, 0, 1, 2, 0, 2, 0, 1, 2, 1, 0, 2, 1, 2, 1, 0, 1, 2, 0, 1, 2, 1, 1, 1, 2, 0, 1, 0, 2, 1, 0, 2, 1}; nz33 = {1, 3, 4, 4, 4, 5, 5, 7}; nz34 = {2, 1, 0, 0, 2, 1, 3, 4}; nz35 = {2, 1, 0, 1, 2, 1, 0, 0}; // (13|2)x(54|21)=(3|45) // distribute blocks std::vector dist11 = random_dist(blk1.size(), dims3[0]); std::vector dist12 = random_dist(blk2.size(), dims3[1]); std::vector dist13 = random_dist(blk3.size(), dims3[2]); std::vector dist21 = random_dist(blk1.size(), dims4[0]); std::vector dist22 = random_dist(blk2.size(), dims4[1]); std::vector dist23 = random_dist(blk4.size(), dims4[2]); std::vector dist24 = random_dist(blk5.size(), dims4[3]); std::vector dist31 = random_dist(blk3.size(), dims3[0]); std::vector dist32 = random_dist(blk4.size(), dims3[1]); std::vector dist33 = random_dist(blk5.size(), dims3[2]); if (mpi_rank == 0) { std::cout << "dist11:" << std::endl; printvec(dist11); std::cout << "dist12:" << std::endl; printvec(dist12); std::cout << "dist13:" << std::endl; printvec(dist13); std::cout << "dist21:" << std::endl; printvec(dist21); std::cout << "dist22:" << std::endl; printvec(dist22); std::cout << "dist23:" << std::endl; printvec(dist23); std::cout << "dist24:" << std::endl; printvec(dist24); std::cout << "dist31:" << std::endl; printvec(dist31); std::cout << "dist32:" << std::endl; printvec(dist32); std::cout << "dist33:" << std::endl; printvec(dist33); } dbcsr_t_distribution dist1 = nullptr; dbcsr_t_distribution dist2 = nullptr; dbcsr_t_distribution dist3 = nullptr; // (13|2)x(54|21)=(3|45) std::vector map11, map12, map21, map22, map31, map32; map11 = {0, 2}; map12 = {1}; map21 = {3, 2}; map22 = {1, 0}; map31 = {0}; map32 = {1, 2}; if (mpi_rank == 0) std::cout << "Creating dist objects..." << '\n' << std::endl; // create distribution objects c_dbcsr_t_distribution_new( &dist1, pgrid_3d, dist11.data(), dist11.size(), dist12.data(), dist12.size(), dist13.data(), dist13.size(), nullptr, 0); c_dbcsr_t_distribution_new(&dist2, pgrid_4d, dist21.data(), dist21.size(), dist22.data(), dist22.size(), dist23.data(), dist23.size(), dist24.data(), dist24.size()); c_dbcsr_t_distribution_new( &dist3, pgrid_3d, dist31.data(), dist31.size(), dist32.data(), dist32.size(), dist33.data(), dist33.size(), nullptr, 0); MPI_Barrier(MPI_COMM_WORLD); // create tensors // (13|2)x(54|21)=(3|45) dbcsr_t_tensor tensor1 = nullptr; dbcsr_t_tensor tensor2 = nullptr; dbcsr_t_tensor tensor3 = nullptr; if (mpi_rank == 0) std::cout << "Creating tensors..." << std::endl; c_dbcsr_t_create_new(&tensor1, "(13|2)", dist1, map11.data(), map11.size(), map12.data(), map12.size(), nullptr, blk1.data(), blk1.size(), blk2.data(), blk2.size(), blk3.data(), blk3.size(), nullptr, 0); c_dbcsr_t_create_new(&tensor2, "(54|21)", dist2, map21.data(), map21.size(), map22.data(), map22.size(), nullptr, blk1.data(), blk1.size(), blk2.data(), blk2.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size()); c_dbcsr_t_create_new(&tensor3, "(3|45)", dist3, map31.data(), map31.size(), map32.data(), map32.size(), nullptr, blk3.data(), blk3.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size(), nullptr, 0); MPI_Barrier(MPI_COMM_WORLD); // fill the tensors if (mpi_rank == 0) std::cout << "Tensor 1" << '\n' << std::endl; fill_random(tensor1, {nz11, nz12, nz13}); if (mpi_rank == 0) std::cout << "Tensor 2" << '\n' << std::endl; fill_random(tensor2, {nz21, nz22, nz24, nz25}); if (mpi_rank == 0) std::cout << "Tensor 3" << '\n' << std::endl; fill_random(tensor3, {nz33, nz34, nz35}); // contracting // (13|2)x(54|21)=(3|45) MPI_Barrier(MPI_COMM_WORLD); if (mpi_rank == 0) std::cout << "Contracting..." << std::endl; // cn : indices to be contracted // noncn : indices not to be contracted // mapn : how nonc indices map to tensor 3 std::vector c1, nonc1, c2, nonc2, map1, map2; c1 = {0, 1}; nonc1 = {2}; c2 = {0, 1}; nonc2 = {2, 3}; map1 = {0}; map2 = {1, 2}; int unit_nr = -1; if (mpi_rank == 0) unit_nr = 6; bool log_verbose = true; // tensor_3(map_1, map_2) := 0.2 * tensor_1(notcontract_1, contract_1) // * tensor_2(contract_2, notcontract_2) // + 0.8 * tensor_3(map_1, map_2) c_dbcsr_t_contract_r_dp(0.2, tensor1, tensor2, 0.8, tensor3, c1.data(), c1.size(), nonc1.data(), nonc1.size(), c2.data(), c2.size(), nonc2.data(), nonc2.size(), map1.data(), map1.size(), map2.data(), map2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, &unit_nr, &log_verbose); c_dbcsr_t_destroy(&tensor1); c_dbcsr_t_destroy(&tensor2); c_dbcsr_t_destroy(&tensor3); c_dbcsr_t_pgrid_destroy(&pgrid_3d, nullptr); c_dbcsr_t_pgrid_destroy(&pgrid_4d, nullptr); c_dbcsr_t_distribution_destroy(&dist1); c_dbcsr_t_distribution_destroy(&dist2); c_dbcsr_t_distribution_destroy(&dist3); c_dbcsr_finalize_lib(); MPI_Finalize(); return 0; } dbcsr-2.8.0/src/000077500000000000000000000000001472627742600134265ustar00rootroot00000000000000dbcsr-2.8.0/src/CMakeLists.txt000066400000000000000000000307711472627742600161760ustar00rootroot00000000000000# ================================================================================================= # INCLUDE include(fypp-sources) include(GNUInstallDirs) # required to get a proper LIBDIR variable include(CMakePackageConfigHelpers) # ================================================================================================= # SOURCE FILE LISTS add_fypp_sources( DBCSR_FORTRAN_SRCS dbcsr_api.F acc/cuda/dbcsr_cuda_profiling.F acc/dbcsr_acc_device.F acc/dbcsr_acc_devmem.F acc/dbcsr_acc_event.F acc/dbcsr_acc_hostmem.F acc/dbcsr_acc_init.F acc/dbcsr_acc_stream.F acc/dbcsr_acc_timings.F acc/hip/dbcsr_hip_profiling.F base/dbcsr_base_hooks.F base/dbcsr_kinds.F base/dbcsr_machine.F base/dbcsr_machine_internal.F block/dbcsr_block_access.F block/dbcsr_block_operations.F block/dbcsr_index_operations.F block/dbcsr_iterator_operations.F core/dbcsr_array_types.F core/dbcsr_config.F core/dbcsr_lib.F core/dbcsr_methods.F core/dbcsr_types.F core/dbcsr_dict.F core/dbcsr_error_handling.F core/dbcsr_iter_types.F core/dbcsr_list_callstackentry.F core/dbcsr_list.F core/dbcsr_list_routinereport.F core/dbcsr_list_routinestat.F core/dbcsr_list_timerenv.F core/dbcsr_log_handling.F core/dbcsr_print_messages.F core/dbcsr_timings_base_type.F core/dbcsr_timings.F core/dbcsr_timings_report.F core/dbcsr_timings_types.F data/dbcsr_data_operations.F data/dbcsr_data_methods.F data/dbcsr_data_methods_low.F data/dbcsr_data_types.F data/dbcsr_mem_methods.F data/dbcsr_ptr_util.F dist/dbcsr_dist_methods.F dist/dbcsr_dist_operations.F dist/dbcsr_dist_util.F mm/dbcsr_acc_operations.F mm/dbcsr_mm_3d.F mm/dbcsr_mm_accdrv.F mm/dbcsr_mm_cannon.F mm/dbcsr_mm_common.F mm/dbcsr_mm_csr.F mm/dbcsr_mm_dist_operations.F mm/dbcsr_mm.F mm/dbcsr_mm_hostdrv.F mm/dbcsr_mm_multrec.F mm/dbcsr_mm_sched.F mm/dbcsr_mm_types.F mm/dbcsr_multiply_api.F mpi/dbcsr_mp_methods.F mpi/dbcsr_mp_operations.F mpi/dbcsr_mpiwrap.F ops/dbcsr_csr_conversions.F ops/dbcsr_io.F ops/dbcsr_operations.F ops/dbcsr_test_methods.F ops/dbcsr_tests.F ops/dbcsr_transformations.F tas/dbcsr_tas_base.F tas/dbcsr_tas_global.F tas/dbcsr_tas_io.F tas/dbcsr_tas_mm.F tas/dbcsr_tas_reshape_ops.F tas/dbcsr_tas_split.F tas/dbcsr_tas_test.F tas/dbcsr_tas_types.F tas/dbcsr_tas_util.F tensors/dbcsr_allocate_wrap.F tensors/dbcsr_array_list_methods.F tensors/dbcsr_tensor_api.F tensors/dbcsr_tensor_block.F tensors/dbcsr_tensor.F tensors/dbcsr_tensor_index.F tensors/dbcsr_tensor_io.F tensors/dbcsr_tensor_reshape.F tensors/dbcsr_tensor_split.F tensors/dbcsr_tensor_test.F tensors/dbcsr_tensor_types.F utils/dbcsr_array_sort.F utils/dbcsr_blas_operations.F utils/dbcsr_btree.F utils/dbcsr_files.F utils/dbcsr_min_heap.F utils/dbcsr_string_utilities.F utils/dbcsr_toollib.F work/dbcsr_work_operations.F) set(DBCSR_HIP_AND_CUDA_SRCS acc/libsmm_acc/libsmm_acc_benchmark.cpp acc/libsmm_acc/libsmm_acc_init.cpp acc/libsmm_acc/libsmm_acc.cpp acc/cuda_hip/calculate_norms.cpp acc/cuda_hip/acc_blas.cpp acc/cuda_hip/acc_dev.cpp acc/cuda_hip/acc_error.cpp acc/cuda_hip/acc_event.cpp acc/cuda_hip/acc_utils.cpp acc/cuda_hip/acc_init.cpp acc/cuda_hip/acc_mem.cpp acc/cuda_hip/acc_stream.cpp) set(DBCSR_CUDA_SRCS ${DBCSR_HIP_AND_CUDA_SRCS} acc/cuda/acc_cuda.cpp acc/cuda/dbcsr_cuda_nvtx_cu.cpp) set(DBCSR_HIP_SRCS ${DBCSR_HIP_AND_CUDA_SRCS} acc/hip/acc_hip.cpp) if (USE_ACCEL MATCHES "hip") set_source_files_properties(acc/cuda_hip/calculate_norms.cpp PROPERTIES LANGUAGE HIP) set_source_files_properties(acc/cuda_hip/calculate_norms.cpp PROPERTIES COMPILE_FLAGS "-fPIE") elseif (USE_ACCEL MATCHES "cuda") set_source_files_properties(acc/cuda_hip/calculate_norms.cpp PROPERTIES LANGUAGE CUDA) set_source_files_properties(acc/cuda_hip/calculate_norms.cpp PROPERTIES COMPILE_FLAGS "--x cu") endif () set(DBCSR_OPENCL_SRCS acc/opencl/smm/opencl_libsmm.c acc/opencl/acc_opencl.c acc/opencl/acc_opencl_event.c acc/opencl/acc_opencl_mem.c acc/opencl/acc_opencl_stream.c) # set the __SHORT_FILE__ per file for dbcsr sources foreach (dbcsr_src ${DBCSR_FORTRAN_SRCS}) # add_fypp_sources returns a path in the current binary dir get_filename_component(short_file "${dbcsr_src}" NAME) set_source_files_properties( ${dbcsr_src} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${short_file}") endforeach () # override -Werror for certain translation units if ((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER_EQUAL 10)) set_source_files_properties(mpi/dbcsr_mpiwrap.F PROPERTIES COMPILE_FLAGS -Wno-error) endif () set(DBCSR_SRCS ${DBCSR_FORTRAN_SRCS}) if (USE_ACCEL MATCHES "cuda") set(DBCSR_SRCS ${DBCSR_SRCS} ${DBCSR_CUDA_SRCS}) elseif (USE_ACCEL MATCHES "hip") set(DBCSR_SRCS ${DBCSR_SRCS} ${DBCSR_HIP_SRCS}) elseif (USE_ACCEL MATCHES "opencl") set(DBCSR_SRCS ${DBCSR_SRCS} ${DBCSR_OPENCL_SRCS}) endif () # ================================================================================================= # DBCSR LIBRARY add_library(dbcsr ${DBCSR_SRCS}) # -fPIC can also be used in the static case. Addresses are resolved during the # linking process set_target_properties( dbcsr PROPERTIES VERSION ${dbcsr_VERSION} SOVERSION ${dbcsr_APIVERSION} POSITION_INDEPENDENT_CODE ON) if (USE_ACCEL MATCHES "hip") set_target_properties(dbcsr PROPERTIES HIP_ARCHITECTURES "${ACC_ARCH_NUMBER}") elseif (USE_ACCEL MATCHES "cuda") set_target_properties(dbcsr PROPERTIES CUDA_ARCHITECTURES "${ACC_ARCH_NUMBER}") endif () if (USE_SMM MATCHES "libxsmm") target_compile_definitions(dbcsr PRIVATE __LIBXSMM) target_link_directories(dbcsr PUBLIC ${LIBXSMM_LIBRARY_DIRS}) if (USE_OPENMP) target_link_libraries(dbcsr PRIVATE PkgConfig::LIBXSMMEXT) endif () target_link_libraries(dbcsr PRIVATE PkgConfig::LIBXSMM) target_link_libraries(dbcsr PRIVATE ${BLAS_LIBRARIES}) endif () if (BLAS_LIBRARIES MATCHES "mkl_") target_compile_definitions(dbcsr PRIVATE __MKL) endif () if (APPLE) # fix /proc/self/statm can not be opened on macOS target_compile_definitions(dbcsr PRIVATE __NO_STATM_ACCESS) if (BLAS_LIBRARIES MATCHES "Accelerate") target_compile_definitions(dbcsr PRIVATE __ACCELERATE) endif () endif () # set -DNDEBUG for Release builds target_compile_definitions(dbcsr PRIVATE $<$:NDEBUG>) target_link_libraries(dbcsr PRIVATE ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}) target_include_directories( dbcsr PRIVATE base) # do not export those includes, but some srcs do an # unprefixed include # make sure dependencies of dbcsr find the dbcsr_api.mod file plus some files # they usually include: target_include_directories( dbcsr PUBLIC $ $ $) target_compile_definitions(dbcsr PRIVATE __STATM_TOTAL) set_target_properties(dbcsr PROPERTIES LINKER_LANGUAGE Fortran) if (MPI_FOUND) # once built, a user of the dbcsr library can not influence anything anymore # by setting those flags: target_compile_definitions(dbcsr PRIVATE __parallel) # If requested, use the MPI_F08 module if (USE_MPI_F08) target_compile_definitions(dbcsr PRIVATE __USE_MPI_F08) endif () # Instead of resetting the compiler for MPI, we are adding the compiler flags # otherwise added by the mpifort-wrapper directly; based on hints from: # https://cmake.org/pipermail/cmake/2012-June/050991.html Here we assume that # the MPI implementation found uses the same compiler as the Fortran compiler # we found prior. Otherwise we might be adding incompatible compiler flags at # this point. when built against MPI, a dbcsr consumer has to specify the MPI # flags as well, therefore: PUBLIC target_link_libraries(dbcsr PUBLIC MPI::MPI_Fortran) endif () target_link_libraries( dbcsr PRIVATE $<$:OpenMP::OpenMP_C> $<$:OpenMP::OpenMP_CXX> $<$:OpenMP::OpenMP_Fortran>) # todo, make this a bit better with opencl. if (USE_ACCEL MATCHES "cuda|hip") add_subdirectory(acc/libsmm_acc) endif () if (USE_ACCEL MATCHES "opencl") add_subdirectory(acc/opencl/smm) endif () if (USE_ACCEL) target_compile_definitions( dbcsr PRIVATE __DBCSR_ACC $<$:__CUDA> $<$:__OPENCL> $<$:ARCH_NUMBER=${ACC_ARCH_NUMBER}> $<$:__HIP> $<$:ARCH_NUMBER=${ACC_ARCH_NUMBER}> $<$:__CUDA_PROFILING> $<$:__HIP_PROFILING>) target_link_libraries( dbcsr PRIVATE $<$:CUDA::cudart> $<$:CUDA::cuda_driver> $<$:CUDA::cublas> $<$:CUDA::nvrtc> $<$:CUDA::nvToolsExt> $<$:roc::hipblas> $<$:hip::host> $<$:roctx64> $<$:roctracer64> $<$:OpenCL::OpenCL>) endif () # ================================================================================================= # DBCSR's C API if (WITH_C_API) # Build the C API as a separate library add_fypp_sources(DBCSR_C_SRCS dbcsr.h dbcsr_api_c.F tensors/dbcsr_tensor_api_c.F tensors/dbcsr_tensor.h) add_library(dbcsr_c ${DBCSR_C_SRCS}) set_target_properties(dbcsr_c PROPERTIES LINKER_LANGUAGE Fortran) set_target_properties( dbcsr_c PROPERTIES VERSION ${dbcsr_VERSION} SOVERSION ${dbcsr_APIVERSION} POSITION_INDEPENDENT_CODE ON) target_link_libraries(dbcsr_c PRIVATE dbcsr) target_link_libraries(dbcsr_c PUBLIC MPI::MPI_C) # the C API always needs MPI target_include_directories( dbcsr_c PUBLIC $ # change order so compiler # first checks binary # directory $ $) endif () # ================================================================================================= # INSTALL set(config_install_dir "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}") set(config_namespace "DBCSR::") # Install targets install( TARGETS dbcsr EXPORT DBCSRTargets LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}" ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}") # See https://gitlab.kitware.com/cmake/cmake/-/issues/19608 # CMAKE_INSTALL_Fortran_MODULES is not an "official" cmake variable yet, but # should be the standard soon if (NOT CMAKE_INSTALL_Fortran_MODULES) set(CMAKE_INSTALL_Fortran_MODULES "${CMAKE_INSTALL_INCLUDEDIR}") endif () install(FILES "${CMAKE_CURRENT_BINARY_DIR}/dbcsr_api.mod" DESTINATION "${CMAKE_INSTALL_Fortran_MODULES}") install(FILES "${CMAKE_CURRENT_BINARY_DIR}/dbcsr_tensor_api.mod" DESTINATION "${CMAKE_INSTALL_Fortran_MODULES}") if (WITH_C_API) install( TARGETS dbcsr_c EXPORT DBCSRTargets COMPONENT C LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}" ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}") install( FILES "${CMAKE_CURRENT_BINARY_DIR}/dbcsr.h" "${CMAKE_CURRENT_BINARY_DIR}/tensors/dbcsr_tensor.h" COMPONENT C DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}") endif () configure_package_config_file( cmake/DBCSRConfig.cmake.in "${CMAKE_CURRENT_BINARY_DIR}/DBCSRConfig.cmake" INSTALL_DESTINATION "${config_install_dir}") write_basic_package_version_file( "${CMAKE_CURRENT_BINARY_DIR}/DBCSRConfigVersion.cmake" VERSION "${dbcsr_VERSION}" COMPATIBILITY SameMajorVersion) install( EXPORT DBCSRTargets NAMESPACE "${config_namespace}" DESTINATION "${config_install_dir}") install(FILES ${CMAKE_CURRENT_BINARY_DIR}/DBCSRConfig.cmake ${CMAKE_CURRENT_BINARY_DIR}/DBCSRConfigVersion.cmake DESTINATION ${config_install_dir}) dbcsr-2.8.0/src/PACKAGE000066400000000000000000000003341472627742600144040ustar00rootroot00000000000000{ "description": "Distributed Block Compressed Sparse Row, A sparse matrix library", "archive": "libdbcsr", "requires": ["base", "mpi", "data", "dist", "block", "ops", "mm", "core", "utils", "work"], "public": ["*.F"] } dbcsr-2.8.0/src/acc/000077500000000000000000000000001472627742600141545ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/PACKAGE000066400000000000000000000002171472627742600151320ustar00rootroot00000000000000{ "description": "Generic accelerator API", "archive": "libdbcsr", "requires": ["../base", "../core", "cuda", "hip", "opencl", "libsmm_acc"] } dbcsr-2.8.0/src/acc/README.md000066400000000000000000000061441472627742600154400ustar00rootroot00000000000000# ACCelerator Interface ## Backends The accelerator interface (ACC) consists of ISO_C_BINDING based Fortran code of DBCSR's [ACC-backend interface](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc.h) and [LIBSMM/ACC-interface](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc_libsmm.h). The interface is implemented by CUDA (for Nvidia GPUs), the HIP (for AMD GPUs), and the OpenCL accelerator backends. The code for both the CUDA and the HIP backend is unified, and can be found in the `cuda` directory. At compile-time either one or the other backend is chosen per macro (`__CUDA` or `__HIP`). Similarly, the code for the OpenCL backend is activated by a build-time macro (`__OPENCL`). ## Drivers There are two stand-alone sample codes or drivers exercising the ACC-interface. The driver code (only depending on above mentioned interfaces) can be built locally and in a rather self-contained fashion, i.e., no DBCSR library is needed (except runtime libraries such as CUDA, HIP, OpenCL). For OpenCL, the LIBXSMM library is mandatory and preferred as baseline and for validation in any case. To build LIBXSMM, a folder `libxsmm` in parallel to DBCSR's root directory (`dbcsr`) is expected to be present and prebuilt. ```bash git clone -b main https://github.com/libxsmm/libxsmm.git cd libxsmm make GNU=1 -j ``` To build the driver code (`opencl` in below example), change into the respective backend folder (`cuda` or `opencl`), and invoke `make` (`DBG=0|1|2` is supported among other optional key-value pairs). ```bash git clone https://github.com/cp2k/dbcsr.git cd dbcsr/src/acc/opencl make ``` **NOTE**: To activate a certain device, the drivers consider an environment variable called `DEVICE`. For example, `DEVICE=1 ./acc_bench_trans` activates the second device (at least two devices must be discovered). This environment variable is implemented by the driver code and meant to work across backends, i.e., the OpenCL backend also supports `ACC_OPENCL_DEVICE=1` (see Developer Guide for the OpenCL backend). The drivers support command line options (_nrepeat_, _stack_size_, _m_, _n_, ...). Command line arguments are positional but allow `0` as placeholder to refer to the default value (`acc_bench_smm 0 0 5 13 5` performs the default number of repetitions with the default stacksize when running the 5x13x5-kernel). For example, running the tranpose benchmark may look like: ```bash $ OMP_PROC_BIND=TRUE ./acc_bench_trans 5 30000 23 23 ./acc_bench_trans 5 30000 23 23 typename (id=3): double copy-in: 17.2 ms 7.2 GB/s device: 8.7 ms 14.2 GB/s host: 8.4 ms 14.6 GB/s errors: 0 ``` For timing, comparison (host code), and validation, LIBXSMM is required. The drivers exercise the respective backend. For example with the CUDA backend: ```bash cd src/acc/cuda make WITH_GPU=P100 ../acc_bench_smm ``` For the OpenCL backend: ```bash cd src/acc/opencl make ../acc_bench_smm ``` In above cases, `acc_bench_trans` and `acc_bench_smm` are built using the respective backend. Both driver codes can be built for double-precision (default) or single-precision using a build-time macro (`make ELEM_TYPE=float` or `-DELEM_TYPE=float` in general). dbcsr-2.8.0/src/acc/acc.h000066400000000000000000000061111472627742600150520ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef DBCSR_ACC_H #define DBCSR_ACC_H #include #define DBCSR_STRINGIFY_AUX(SYMBOL) #SYMBOL #define DBCSR_STRINGIFY(SYMBOL) DBCSR_STRINGIFY_AUX(SYMBOL) #define DBCSR_CONCATENATE2(A, B) A##B #define DBCSR_CONCATENATE(A, B) DBCSR_CONCATENATE2(A, B) /** used to mark variables used */ #define DBCSR_MARK_USED(x) (void)(x) #if defined(__cplusplus) extern "C" { #endif /** types */ typedef int c_dbcsr_acc_bool_t; /** initialization and finalization */ int c_dbcsr_acc_init(void); int c_dbcsr_acc_finalize(void); void c_dbcsr_acc_clear_errors(void); /** devices */ int c_dbcsr_acc_get_ndevices(int* ndevices); int c_dbcsr_acc_set_active_device(int device_id); int c_dbcsr_acc_device_synchronize(void); /** streams */ int c_dbcsr_acc_stream_priority_range(int* least, int* greatest); int c_dbcsr_acc_stream_create(void** stream_p, const char* name, /** lower number is higher priority */ int priority); int c_dbcsr_acc_stream_destroy(void* stream); int c_dbcsr_acc_stream_sync(void* stream); int c_dbcsr_acc_stream_wait_event(void* stream, void* event); /** events */ int c_dbcsr_acc_event_create(void** event_p); int c_dbcsr_acc_event_destroy(void* event); int c_dbcsr_acc_event_record(void* event, void* stream); int c_dbcsr_acc_event_query(void* event, c_dbcsr_acc_bool_t* has_occurred); int c_dbcsr_acc_event_synchronize(void* event); /** memory */ int c_dbcsr_acc_dev_mem_allocate(void** dev_mem, size_t nbytes); int c_dbcsr_acc_dev_mem_deallocate(void* dev_mem); int c_dbcsr_acc_dev_mem_set_ptr(void** dev_mem, void* other, size_t lb); int c_dbcsr_acc_host_mem_allocate(void** host_mem, size_t nbytes, void* stream); int c_dbcsr_acc_host_mem_deallocate(void* host_mem, void* stream); int c_dbcsr_acc_memcpy_h2d(const void* host_mem, void* dev_mem, size_t nbytes, void* stream); int c_dbcsr_acc_memcpy_d2h(const void* dev_mem, void* host_mem, size_t nbytes, void* stream); int c_dbcsr_acc_memcpy_d2d(const void* devmem_src, void* devmem_dst, size_t nbytes, void* stream); int c_dbcsr_acc_memset_zero(void* dev_mem, size_t offset, size_t nbytes, void* stream); int c_dbcsr_acc_dev_mem_info(size_t* mem_free, size_t* mem_total); void c_dbcsr_timeset(const char** routineN, const int* routineN_len, int* handle); void c_dbcsr_timestop(const int* handle); #if defined(__cplusplus) } #endif #endif /*DBCSR_ACC_H*/ dbcsr-2.8.0/src/acc/acc_bench.h000066400000000000000000000056541472627742600162240ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef DBCSR_ACC_BENCH_H #define DBCSR_ACC_BENCH_H #include #include #if !defined(MIN) # define MIN(A, B) ((A) < (B) ? (A) : (B)) #endif #if !defined(MAX) # define MAX(A, B) ((B) < (A) ? (A) : (B)) #endif #if !defined(INLINE) && (defined(__cplusplus) || (defined(__STDC_VERSION__) && (199901L <= __STDC_VERSION__) /*C99*/)) # define INLINE inline #else # define INLINE #endif #if !defined(MAX_KERNEL_DIM) # define MAX_KERNEL_DIM 80 #endif #define INIT_MAT(ELEM_TYPE, SEED, MAT, M, N, SCALE) \ do { \ const double init_mat_seed1_ = (SCALE) * (SEED) + (SCALE); \ int init_mat_i_, init_mat_j_; \ for (init_mat_i_ = 0; init_mat_i_ < (N); ++init_mat_i_) { \ for (init_mat_j_ = 0; init_mat_j_ < (M); ++init_mat_j_) { \ const int init_mat_k_ = init_mat_i_ * (M) + init_mat_j_; \ ((ELEM_TYPE*)(MAT))[init_mat_k_] = (ELEM_TYPE)(init_mat_seed1_ * (init_mat_k_ + 1)); \ } \ } \ } while (0) /** * Artificial stack-setup for DBCSR/ACC benchmarks. * The arguments rnd and rnd_size optionally allow * to supply an array of (pseudo-)random-numbers. */ static INLINE void init_stack( int* stack, int stack_size, int rnd_size, const int* rnd, int mn, int mk, int kn, int nc, int na, int nb) { /* navg matrix products are accumulated into a C-matrix */ const int navg = stack_size / nc; const int nimb = MAX(1, navg - 4); /* imbalance */ int i = 0, c = 0, ntop = 0; assert(0 < nc && nc <= stack_size); while (i < stack_size) { const int r = ((NULL == rnd || 0 >= rnd_size) ? rand() : rnd[i % rnd_size]), next = c + 1; ntop += navg + (r % (2 * nimb) - nimb); if (stack_size < ntop) ntop = stack_size; for (; i < ntop; ++i) { /* setup one-based indexes */ int a, b; if (NULL != rnd && 0 < rnd_size) { a = rnd[(2 * i + 0) % rnd_size] % na; b = rnd[(2 * i + 1) % rnd_size] % nb; } else { a = rand() % na; b = rand() % nb; } *stack++ = a * mk + 1; /* A-index */ *stack++ = b * kn + 1; /* B-index */ *stack++ = c * mn + 1; /* C-index */ } if (next < nc) c = next; } } #endif /*DBCSR_ACC_BENCH_H*/ dbcsr-2.8.0/src/acc/acc_bench_smm.c000066400000000000000000000573561472627742600171010ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc_libsmm.h" #include "acc_bench.h" #include #include #include #if defined(__LIBXSMM) # if defined(LIBXSMM_DEFAULT_CONFIG) # include # else # include # if !defined(LIBXSMM_TIMER_H) # include # endif # if !defined(LIBXSMM_SYNC_H) # include # endif # endif # if defined(LIBXSMM_VERSION_NUMBER) && LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER # define USE_LIBXSMM # endif #endif #if defined(USE_LIBXSMM) # if defined(_OPENMP) # define ACC_BENCH_USEOMP(FUNC) LIBXSMM_USEOMP(FUNC) # else # define ACC_BENCH_USEOMP(FUNC) (FUNC) # endif # define ACC_BENCH_GEMM_BATCH(IPREC, OPREC, TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, STRIDE_A, B, LDB, STRIDE_B, BETA, C, LDC, \ STRIDE_C, INDEX_STRIDE, INDEX_BASE, BATCHSIZE) \ ACC_BENCH_USEOMP(libxsmm_gemm_batch) \ (IPREC, OPREC, TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, STRIDE_A, B, LDB, STRIDE_B, BETA, C, LDC, STRIDE_C, INDEX_STRIDE, \ INDEX_BASE, BATCHSIZE) # define PRINTF(...) \ do { \ const size_t print_buffer_size = sizeof(print_buffer) - print_offset; \ const int print_buffer_result = LIBXSMM_SNPRINTF(print_buffer + print_offset, print_buffer_size, __VA_ARGS__); \ assert(0 <= print_buffer_result && print_buffer_result < (int)print_buffer_size); \ print_offset += print_buffer_result; \ } while (0) #else # define PRINTF(...) printf(__VA_ARGS__) #endif #if !defined(ELEM_TYPE) # define ELEM_TYPE double #endif #if !defined(MAX_KERNEL_DIM) # define MAX_KERNEL_DIM 80 #endif #if !defined(ALIGNMENT) # define ALIGNMENT 64 #endif #if !defined(BATCHGRAIN) # define BATCHGRAIN 100 #endif #if !defined(BATCHSIZE) # define BATCHSIZE (300 * BATCHGRAIN) #endif #if !defined(NRAND) # define NRAND BATCHSIZE #endif #if !defined(NREPEAT) # define NREPEAT 3 #endif #if !defined(XREPEAT) # define XREPEAT 66 #endif #if !defined(TRANSPOSE) # define TRANSPOSE #endif #if !defined(VALIDATE) # define VALIDATE #endif #if !defined(WARMUP) # define WARMUP 2 #endif #if !defined(DELIMS) # define DELIMS ",;:|/\n\t " #endif #define ACC_BENCH_SMM_EPSILON(T) DBCSR_CONCATENATE(ACC_BENCH_SMM_EPSILON_, T) #define ACC_BENCH_SMM_EPSILON_double 1E-3 #define ACC_BENCH_SMM_EPSILON_float 2E-3 #define ROUNDUP2(N, NPOT) ((((unsigned long long)N) + ((NPOT) - 1)) & ~((NPOT) - 1)) #define CHECK(EXPR, RPTR, VALUE) \ do { \ if (NULL != ((const void*)(RPTR))) { \ if (0 == *((const int*)(RPTR)) || (0 > *((const int*)(RPTR)) && 0 == (VALUE))) { \ const int check_r_ = (EXPR); \ if (0 != check_r_) { \ *((int*)(RPTR)) = check_r_; \ assert(0 > check_r_ && 0 == (VALUE)); \ } \ } \ } \ else { \ (EXPR); \ } \ } while (0) static void parse_params(int argc, char* argv[], FILE** file, const char** snr, const char** sss, const char** ssm, const char** ssn, const char** ssk, const char** snc, const char** sna, const char** snb) { char buffer[1024], *args[8]; int i; assert(file && snr && sss && ssm && ssn && ssk && snc && sna && snb); --argc; if (NULL == *file) *file = (1 <= argc ? fopen(argv[1], "r") : NULL); if (NULL == *file) { for (i = 0; i < argc; ++i) args[i] = argv[i + 1]; } else { /* input file is specified */ argc = 0; if (NULL != fgets(buffer, sizeof(buffer), *file)) { char* arg = strtok(buffer, DELIMS); while (NULL == arg && NULL != fgets(buffer, sizeof(buffer), *file)) { arg = strtok(buffer, DELIMS); } for (; NULL != arg; arg = strtok(NULL, DELIMS)) { if (argc * sizeof(*args) < sizeof(args)) args[argc++] = arg; else { /* malformed command-line */ fclose(*file); *file = NULL; break; } } } else { fclose(*file); *file = NULL; } } i = 0; if (i < argc) { const char* x1 = strchr(args[i], 'x'); const char* x2 = (NULL == x1 ? NULL : strchr(x1 + 1, 'x')); if (NULL == x1 || NULL == x2) { /* accept "M N K" */ *snr = args[i++]; *sss = (i < argc ? args[i++] : NULL); if (i < argc) { x1 = strchr(args[i], 'x'); x2 = (NULL == x1 ? NULL : strchr(x1 + 1, 'x')); *ssm = args[i++]; if (NULL == x1 || NULL == x2) { /* accept "M N K" */ *ssn = (i < argc ? args[i++] : NULL); *ssk = (i < argc ? args[i++] : NULL); } else { /* accept "MxNxK" */ *ssn = x1 + 1; *ssk = x2 + 1; } } } else { /* accept "MxNxK" */ *ssm = args[i++]; *ssn = x1 + 1; *ssk = x2 + 1; } } *snc = (i < argc ? args[i++] : NULL); *sna = (i < argc ? args[i++] : NULL); *snb = (i < argc ? args[i++] : NULL); } static size_t parse_nbytes(const char* nbytes, size_t* nelems) { size_t result = 0; if (NULL != nelems) *nelems = 0; if (NULL != nbytes && '\0' != *nbytes) { size_t u = strlen(nbytes) - 1; const char units[] = "kmgKMG", *const unit = strchr(units, nbytes[u]); char* end = NULL; /* take parsed value with increased type-width */ const long long int ibytes = strtol(nbytes, &end, 10); if (NULL != end) { /* no obvious error */ /* value is given without unit */ if (NULL == unit && '\0' == *end) { result = (size_t)ibytes; if (NULL != nelems) *nelems = result; } /* must match allowed set of units */ else if (NULL != unit && *unit == *end) { result = (size_t)ibytes; if (NULL != nelems) *nelems = result; u = (unit - units) % 3 + 1; result <<= u * 10; } } } return result; } int main(int argc, char* argv[]) { const char* const env_check = getenv("CHECK"); const double check = (NULL == env_check ? -1 : fabs(atof(env_check) * ACC_BENCH_SMM_EPSILON(ELEM_TYPE))); #if defined(WARMUP) && (0 < WARMUP) && !defined(_DEBUG) const int warmup = MAX(WARMUP, 2) / 2 * 2; #else const int warmup = 0; #endif int result = c_dbcsr_acc_init(), *rnd = NULL, nok = 0, m = 0, n = 0, k = 0, i; const char *snr = NULL, *sss = NULL; const char *ssm = NULL, *ssn = NULL, *ssk = NULL; const char *snc = NULL, *sna = NULL, *snb = NULL; FILE* file = NULL; #if defined(USE_LIBXSMM) && defined(VALIDATE) double maxdiff = 0; #else DBCSR_MARK_USED(check); #endif CHECK(libsmm_acc_init(), &result, check); /* note: libsmm_acc_init() may imply acc_init() */ if (EXIT_SUCCESS == result) { int ndevices = 0; result = c_dbcsr_acc_get_ndevices(&ndevices); if (EXIT_SUCCESS == result && 0 < ndevices) { const char* const env_device = getenv("DEVICE"); const char* const env_rank = (NULL != getenv("PMI_RANK") ? getenv("PMI_RANK") : getenv("OMPI_COMM_WORLD_LOCAL_RANK")); const int rank = (NULL != env_rank ? atoi(env_rank) : -1); int device = ((NULL == env_device || '\0' == *env_device) ? 0 : atoi(env_device)); device = ((0 <= device && device < ndevices) ? (0 <= rank ? (rank % ndevices) : device) : -1); result = c_dbcsr_acc_set_active_device(device); if (EXIT_SUCCESS == result) { printf("Activated device%i (ndevices=%i)\n", device, ndevices); } else { fprintf(stderr, "ERROR: Failed to activate device!\n"); } } else { fprintf(stderr, "ERROR: No ACC-device found!\n"); if (EXIT_SUCCESS == result) result = EXIT_FAILURE; } if (EXIT_SUCCESS == result) { rnd = (int*)malloc(sizeof(int) * NRAND); if (NULL != rnd) { srand(25071975); /* seed rng */ for (i = 0; i < NRAND; ++i) rnd[i] = rand(); parse_params(argc, argv, &file, &snr, &sss, &ssm, &ssn, &ssk, &snc, &sna, &snb); } else result = EXIT_FAILURE; } } else { fprintf(stderr, "ERROR: ACC initialization failed!\n"); } while (EXIT_SUCCESS == result || (NULL != file && 0 > result && 0 == check)) { const int inr = (NULL != snr ? atoi(snr) : 0); const int ism = (NULL != ssm ? atoi(ssm) : 0); const int isn = (NULL != ssn ? atoi(ssn) : 0); const int isk = (NULL != ssk ? atoi(ssk) : 0); const int inc = (NULL != snc ? atoi(snc) : 0); const int ina = (NULL != sna ? atoi(sna) : 0); const int inb = (NULL != snb ? atoi(snb) : 0); if (NULL != file && 0 > result && 0 == check) result = EXIT_SUCCESS; m = (0 < ism ? ism : 23); n = (0 < isn ? isn : m); k = (0 < isk ? isk : m); { #if defined(ALIGNMENT) && (0 < ALIGNMENT) const int ma = (int)ROUNDUP2(sizeof(ELEM_TYPE) * m, ALIGNMENT); const int ka = (int)ROUNDUP2(sizeof(ELEM_TYPE) * k, ALIGNMENT); const int mn = ma * n / (int)sizeof(ELEM_TYPE); const int mk = ma * k / (int)sizeof(ELEM_TYPE); const int kn = ka * n / (int)sizeof(ELEM_TYPE); #else const int mn = m * n, mk = m * k, kn = k * n; #endif int *stack_hst = NULL, *stack_dev = NULL, *trans_hst = NULL, *trans_dev = NULL; ELEM_TYPE *amat_hst = NULL, *bmat_hst = NULL, *cmat_hst = NULL; ELEM_TYPE *amat_dev = NULL, *bmat_dev = NULL, *cmat_dev = NULL; void* stream = NULL; #if defined(USE_LIBXSMM) libxsmm_timer_tickint start; int print_offset = 0; char print_buffer[1024] = ""; # if defined(__OPENCL) const char* const env_smm_repeat = getenv("SMM_NREPEAT"); const int smm_nrepeat = (NULL == env_smm_repeat ? 1 : MAX(atoi(env_smm_repeat), 1)); # else const int smm_nrepeat = 1; # endif # if defined(TRANSPOSE) && defined(VALIDATE) double transpose = 0; # endif double duration = 0; #endif const char* const env_stack_size = getenv("SMM_BATCHSIZE"); const int xrepeat = (0 != check ? NREPEAT : XREPEAT); int nrepeat = (0 < inr ? inr : xrepeat); int stack_size, na, nb, nc, nr, r; if (NULL == env_stack_size) { stack_size = 0; if (NULL != sss) { size_t nelems, s; const size_t nbytes = parse_nbytes(sss, &nelems); if (nbytes != nelems) { while (1) { nc = (0 < inc ? MIN(inc, stack_size) : MAX(stack_size / 16, 1)); na = (0 < ina ? ina : (10 * nc)); nb = (0 < inb ? inb : (10 * nc)); s = sizeof(ELEM_TYPE) * (mk * na + kn * nb) + sizeof(int) * 3 * stack_size; if (s < nbytes) ++stack_size; else break; } } else stack_size = (int)nelems; } } else { /* parse SMM_BATCHSIZE=batchsize,nrepfactor */ i = strcspn(env_stack_size, DELIMS); if (i < (int)sizeof(DELIMS)) { r = atoi(env_stack_size + i + 1); if (0 < r) nrepeat = r; } stack_size = atoi(env_stack_size); } if (0 >= stack_size) { /* trigger default */ if (0 > stack_size) { /* randomize batchsize */ const int r = rnd[nok % NRAND], ss = -stack_size, bs = (1 < ss ? ss : BATCHSIZE); const int limit = (BATCHGRAIN < ss ? ((bs + BATCHGRAIN - 1) / BATCHGRAIN) : ss); stack_size = (r % limit + 1) * BATCHGRAIN; nrepeat = MAX((BATCHSIZE * nrepeat + stack_size - 1) / stack_size, xrepeat); } else stack_size = BATCHSIZE; /* plain default */ } nc = (0 < inc ? MIN(inc, stack_size) : MAX(stack_size / 16, 1)); na = (0 < ina ? ina : (10 * nc)); nb = (0 < inb ? inb : (10 * nc)); nr = nrepeat * nc; assert(m <= (mn / n) && 0 == (mn % n)); assert(m <= (mk / k) && 0 == (mk % k)); assert(k <= (kn / n) && 0 == (kn % n)); PRINTF( "%s%s%i %i %i %i %i %i %i %i\n", 0 < argc ? argv[0] : "", 0 < argc ? " " : "", nrepeat, stack_size, m, n, k, nc, na, nb); PRINTF("typename (id=%i): %s\n", DBCSR_TYPE(ELEM_TYPE), DBCSR_STRINGIFY(ELEM_TYPE)); if (MAX_KERNEL_DIM < m || MAX_KERNEL_DIM < n || MAX_KERNEL_DIM < k) { fprintf(stderr, "ERROR: Matrix shape exceeds MAX_KERNEL_DIM!\n"); result = EXIT_FAILURE; } CHECK(c_dbcsr_acc_stream_create(&stream, "stream", -1 /*default priority*/), &result, check); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&amat_hst, sizeof(ELEM_TYPE) * mk * na, stream), &result, check); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&bmat_hst, sizeof(ELEM_TYPE) * kn * nb, stream), &result, check); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&cmat_hst, sizeof(ELEM_TYPE) * mn * nc, stream), &result, check); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&stack_hst, sizeof(int) * 3 * stack_size, stream), &result, check); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&trans_hst, sizeof(int) * nb, stream), &result, check); CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); /* ensure host-data is allocated */ if (NULL != amat_hst && NULL != bmat_hst && NULL != trans_hst && NULL != stack_hst) { init_stack(stack_hst, stack_size, NRAND, rnd, mn, mk, kn, nc, na, nb); #if defined(_OPENMP) # pragma omp parallel #endif { #if defined(_OPENMP) # pragma omp for #endif for (i = 0; i < na; ++i) INIT_MAT(ELEM_TYPE, i /*seed*/ + 42, &amat_hst[i * mk], m, k, 1.0 / (nr * na)); #if defined(_OPENMP) # pragma omp for #endif for (i = 0; i < nb; ++i) { INIT_MAT(ELEM_TYPE, i /*seed*/ + 24, &bmat_hst[i * kn], k, n, 1.0 / (nr * nb)); trans_hst[i] = i * kn; } } } CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&amat_dev, sizeof(ELEM_TYPE) * mk * na), &result, check); CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&bmat_dev, sizeof(ELEM_TYPE) * kn * nb), &result, check); CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&cmat_dev, sizeof(ELEM_TYPE) * mn * nc), &result, check); CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&stack_dev, sizeof(int) * 3 * stack_size), &result, check); CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&trans_dev, sizeof(int) * nb), &result, check); CHECK(c_dbcsr_acc_memset_zero(cmat_dev, 0 /*offset*/, sizeof(ELEM_TYPE) * mn * nc, stream), &result, check); CHECK(c_dbcsr_acc_memcpy_h2d(trans_hst, trans_dev, sizeof(int) * nb, stream), &result, check); #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); start = libxsmm_timer_tick(); #endif CHECK(c_dbcsr_acc_memcpy_h2d(amat_hst, amat_dev, sizeof(ELEM_TYPE) * mk * na, stream), &result, check); CHECK(c_dbcsr_acc_memcpy_h2d(bmat_hst, bmat_dev, sizeof(ELEM_TYPE) * kn * nb, stream), &result, check); CHECK(c_dbcsr_acc_memcpy_h2d(stack_hst, stack_dev, sizeof(int) * 3 * stack_size, stream), &result, check); #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); if (NULL != amat_hst && NULL != bmat_hst && NULL != stack_hst) { const size_t size = sizeof(ELEM_TYPE) * (mk * na + kn * nb) + sizeof(int) * 3 * stack_size; duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); PRINTF("copy-in (%i MB): %.2g ms %.1f GB/s\n", (int)((size + (1 << 19)) >> 20), 1000.0 * duration, size / (duration * (1ULL << 30))); } #endif #if defined(TRANSPOSE) && defined(VALIDATE) /* warmup execution and prebuild transpose-kernel */ for (r = 0; r < warmup / 2; ++r) { CHECK(libsmm_acc_transpose(trans_dev, 0 /*offset*/, nb, bmat_dev, DBCSR_TYPE(ELEM_TYPE), k, n, MAX_KERNEL_DIM, stream), &result, check); CHECK(libsmm_acc_transpose(trans_dev, 0 /*offset*/, nb, bmat_dev, DBCSR_TYPE(ELEM_TYPE), n, k, MAX_KERNEL_DIM, stream), &result, check); } # if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); start = libxsmm_timer_tick(); # endif /* to perform NN-SMMs on the device, all B-matrices are transposed upfront (SMM-kernel is limited to NT) */ CHECK(libsmm_acc_transpose(trans_dev, 0 /*offset*/, nb, bmat_dev, DBCSR_TYPE(ELEM_TYPE), k, n, MAX_KERNEL_DIM, stream), &result, check); # if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); transpose = libxsmm_timer_duration(start, libxsmm_timer_tick()); # endif #endif /* warmup execution and prebuild SMM-kernel */ for (r = 0; r < warmup; ++r) { CHECK(libsmm_acc_process(stack_hst, stack_dev, stack_size, DBCSR_TYPE(ELEM_TYPE), amat_dev, bmat_dev, cmat_dev, m, n, k, MAX_KERNEL_DIM, 1 /*homogeneous*/, stream, stream), &result, check); } CHECK(c_dbcsr_acc_memset_zero(cmat_dev, 0 /*offset*/, sizeof(ELEM_TYPE) * mn * nc, stream), &result, check); #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); start = libxsmm_timer_tick(); #endif for (r = 0; r < nrepeat; ++r) { /* GPU-kernel is limited to C += Ai * Bi^T, i.e., NT (for NN, all Bi must be transposed upfront) */ CHECK(libsmm_acc_process(stack_hst, stack_dev, stack_size, DBCSR_TYPE(ELEM_TYPE), amat_dev, bmat_dev, cmat_dev, m, n, k, MAX_KERNEL_DIM, 1 /*homogeneous*/, stream, stream), &result, check); } #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); if (0 < duration && EXIT_SUCCESS == result) { # if defined(TRANSPOSE) && defined(VALIDATE) PRINTF("transpose: %.2g ms %.1f GFLOPS/s\n", 1000.0 * (duration + transpose) / (nrepeat * smm_nrepeat), 1E-9 * ((size_t)2 * m * n * k * stack_size * nrepeat * smm_nrepeat) / (duration + transpose)); # endif PRINTF("device: %.2g ms %.1f GFLOPS/s\n", 1000.0 * duration / (nrepeat * smm_nrepeat), 1E-9 * ((size_t)2 * m * n * k * stack_size * nrepeat * smm_nrepeat) / duration); } else { # if defined(TRANSPOSE) PRINTF("transpose: 0 ms 0 GFLOPS/s\n"); # endif PRINTF("device: 0 ms 0 GFLOPS/s\n"); } # if defined(VALIDATE) { ELEM_TYPE* const gold_hst = (ELEM_TYPE*)(0 != check ? libxsmm_malloc(sizeof(ELEM_TYPE) * mn * nc) : NULL); /* determine host's performance independent of current result code/status */ if (NULL != gold_hst && NULL != amat_hst && NULL != bmat_hst && NULL != stack_hst) { const ELEM_TYPE alpha = 1, beta = 1; const char transa = 'N'; # if defined(TRANSPOSE) const char transb = 'N'; # else const char transb = 'T'; # endif memset(gold_hst, 0, sizeof(ELEM_TYPE) * mn * nc); for (r = 0; r < warmup; ++r) { ACC_BENCH_GEMM_BATCH(LIBXSMM_DATATYPE(ELEM_TYPE), LIBXSMM_DATATYPE(ELEM_TYPE), &transa, &transb, m, n, k, &alpha, amat_hst, &m /*lda*/, stack_hst + 0 /*stride_a*/, bmat_hst, &k /*ldb*/, stack_hst + 1 /*stride_b*/, &beta, gold_hst, &m /*ldc*/, stack_hst + 2 /*stride_c*/, sizeof(int) * 3, 1 /*index_base*/, stack_size); } memset(gold_hst, 0, sizeof(ELEM_TYPE) * mn * nc); start = libxsmm_timer_tick(); /* CPU-kernel operates on data that is not initialized in NUMA-aware fashion */ for (r = 0; r < (nrepeat * smm_nrepeat); ++r) { ACC_BENCH_GEMM_BATCH(LIBXSMM_DATATYPE(ELEM_TYPE), LIBXSMM_DATATYPE(ELEM_TYPE), &transa, &transb, m, n, k, &alpha, amat_hst, &m /*lda*/, stack_hst + 0 /*stride_a*/, bmat_hst, &k /*ldb*/, stack_hst + 1 /*stride_b*/, &beta, gold_hst, &m /*ldc*/, stack_hst + 2 /*stride_c*/, sizeof(int) * 3, 1 /*index_base*/, stack_size); } duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); PRINTF("host: %.2g ms %.1f GFLOPS/s\n", 1000.0 * duration / (nrepeat * smm_nrepeat), 1E-9 * ((size_t)2 * m * n * k * stack_size * nrepeat * smm_nrepeat) / duration); /* validate correctness in case of successful result code/status */ if (EXIT_SUCCESS == result) { /* transfer result from device to host for validation */ CHECK(c_dbcsr_acc_memcpy_d2h(cmat_dev, cmat_hst, sizeof(ELEM_TYPE) * mn * nc, stream), &result, check); CHECK(c_dbcsr_acc_stream_sync(stream), &result, check); # if defined(USE_LIBXSMM) if (EXIT_SUCCESS == result) { libxsmm_matdiff_info diff; /* validate result buffers at once (including excess/padded space) */ result = libxsmm_matdiff(&diff, LIBXSMM_DATATYPE(ELEM_TYPE), mn, nc, gold_hst, cmat_hst, &mn, &mn); if (EXIT_SUCCESS == result) { # if defined(USE_LIBXSMM) && LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER const double epsilon = libxsmm_matdiff_epsilon(&diff); /* 1.0 - diff.rsq */ # else const double epsilon = diff.normf_rel; # endif PRINTF("diff.cur: %g", epsilon); if (maxdiff < epsilon && NULL != file) maxdiff = epsilon; if (0 < epsilon) { if (LIBXSMM_NOTNAN(diff.v_tst)) { PRINTF(" (|%g-%g|=%g)\n", diff.v_ref, diff.v_tst, diff.linf_abs); } else { PRINTF(" (%g)\n", diff.v_tst); } } else { PRINTF("\n"); } if (0 < check && check < epsilon) result = EXIT_FAILURE; } else fprintf(stderr, "ERROR: failed to validate!\n"); } # endif } } libxsmm_free(gold_hst); } # endif #endif CHECK(c_dbcsr_acc_host_mem_deallocate(stack_hst, stream), NULL, check); CHECK(c_dbcsr_acc_host_mem_deallocate(trans_hst, stream), NULL, check); CHECK(c_dbcsr_acc_host_mem_deallocate(amat_hst, stream), NULL, check); CHECK(c_dbcsr_acc_host_mem_deallocate(bmat_hst, stream), NULL, check); CHECK(c_dbcsr_acc_host_mem_deallocate(cmat_hst, stream), NULL, check); CHECK(c_dbcsr_acc_dev_mem_deallocate(stack_dev), NULL, check); CHECK(c_dbcsr_acc_dev_mem_deallocate(trans_dev), NULL, check); CHECK(c_dbcsr_acc_dev_mem_deallocate(amat_dev), NULL, check); CHECK(c_dbcsr_acc_dev_mem_deallocate(bmat_dev), NULL, check); CHECK(c_dbcsr_acc_dev_mem_deallocate(cmat_dev), NULL, check); CHECK(c_dbcsr_acc_stream_destroy(stream), NULL, check); if (0 == result || (0 > result && 0 == check)) { parse_params(argc, argv, &file, &snr, &sss, &ssm, &ssn, &ssk, &snc, &sna, &snb); if (NULL != file) PRINTF("\n"); ++nok; } #if defined(USE_LIBXSMM) if (0 == result) { LIBXSMM_STDIO_ACQUIRE(); fputs(print_buffer, stdout); LIBXSMM_STDIO_RELEASE(); } else #endif { if (0 > result) fprintf(stderr, "WARNING: %ix%ix%i-kernel not available or unsuitable!\n", m, n, k); } if (NULL == file && (0 == result || (0 > result && 0 == check))) break; } } free(rnd); /* release array of random numbers */ #if !defined(__CUDA) CHECK(libsmm_acc_finalize(), NULL, check); #endif CHECK(c_dbcsr_acc_finalize(), NULL, check); #if defined(USE_LIBXSMM) && defined(VALIDATE) if (1 < nok) printf("\ndiff.max: %g\n", maxdiff); #endif if (EXIT_SUCCESS != result) { if (NULL != file) fclose(file); if (0 < result) fprintf(stderr, "\nFAILED\n\n"); else if (0 == check) result = EXIT_SUCCESS; } return result; } dbcsr-2.8.0/src/acc/acc_bench_trans.c000066400000000000000000000251371472627742600174240ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc_libsmm.h" #include "acc_bench.h" #include #include #if defined(__LIBXSMM) # if defined(LIBXSMM_DEFAULT_CONFIG) # include # else # include # if !defined(LIBXSMM_TIMER_H) # include # endif # if !defined(LIBXSMM_SYNC_H) # include # endif # endif # if defined(LIBXSMM_VERSION_NUMBER) && LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER # define USE_LIBXSMM # endif #endif #if defined(USE_LIBXSMM) # if defined(_OPENMP) # define ACC_BENCH_ITRANSBATCH(A, ...) libxsmm_itrans_batch_omp(A, __VA_ARGS__) # else # define ACC_BENCH_ITRANSBATCH(A, ...) libxsmm_itrans_batch(A, __VA_ARGS__, 0, 1) # endif # if !defined(SHUFFLE) && 0 # define SHUFFLE # endif #endif #if !defined(ELEM_TYPE) # define ELEM_TYPE double #endif #if !defined(MAX_KERNEL_DIM) # define MAX_KERNEL_DIM 80 #endif #if !defined(ALIGNMENT) # define ALIGNMENT 64 #endif #if !defined(PRIORITY) # define PRIORITY #endif #if !defined(WARMUP) # define WARMUP 2 #endif #define MAX(A, B) ((B) < (A) ? (A) : (B)) #define ROUNDUP2(N, NPOT) ((((unsigned long long)N) + ((NPOT) - 1)) & ~((NPOT) - 1)) #define CHECK(EXPR, RPTR) \ if ((NULL != ((const void*)(RPTR)) && EXIT_SUCCESS != *((const int*)(RPTR))) || \ EXIT_SUCCESS != (NULL != ((const void*)(RPTR)) ? (*((int*)(RPTR)) = (EXPR)) : (EXPR))) \ assert(NULL == ((const void*)(RPTR)) || -1 == *((int*)(RPTR))) static void swap(int* m, int* n) { int tmp = *m; *m = *n; *n = tmp; } int main(int argc, char* argv[]) { int arg = 1; const char* const x1 = (arg < argc ? strchr(argv[arg], 'x') : NULL); const int inr = ((arg < argc && NULL == x1) ? atoi(argv[arg++]) : 0); const int iss = ((arg < argc && NULL == x1) ? atoi(argv[arg++]) : 0); const char* const x2 = ((arg < argc && NULL == x1) ? strchr(argv[arg], 'x') : NULL); const int ism = (arg < argc ? atoi(argv[arg++]) : 0); const int isn = ((NULL == x1 && NULL == x2) ? (arg < argc /* accept "M N K" as well as "MxNxK" */ ? atoi(argv[arg++]) : 0) : atoi((NULL != x1 ? x1 : x2) + 1)); const int iof = (arg < argc ? atoi(argv[arg++]) : 0); const int nrepeat = (0 < inr ? inr : 5); const int nodd = (0 < nrepeat ? ((nrepeat & 1 /*odd*/) ? nrepeat : (nrepeat - 1)) : 1); const int stack_size = (0 < iss ? iss : 30000); const int m = (0 < ism ? ism : 23); const int n = (0 < isn ? isn : m); const int offset = (0 < iof ? iof : 0); const int offset_stack_size = offset + stack_size; #if defined(ALIGNMENT) && (0 < ALIGNMENT) const int mn = (int)ROUNDUP2(sizeof(ELEM_TYPE) * m, ALIGNMENT) * n / sizeof(ELEM_TYPE); #else const int mn = m * n; #endif #if defined(SHUFFLE) const size_t shuffle = libxsmm_shuffle((unsigned int)offset_stack_size); #endif #if defined(PRIORITY) int priomin, priomax; #endif #if defined(WARMUP) && (0 < WARMUP) && !defined(_DEBUG) const int warmup = MAX(WARMUP, 2) / 2 * 2; #else const int warmup = 0; #endif int *stack_hst = NULL, *stack_dev = NULL; ELEM_TYPE *mat_hst = NULL, *mat_dev = NULL; int result = EXIT_SUCCESS, mm = m, nn = n, r, i; void* stream = NULL; #if defined(USE_LIBXSMM) libxsmm_timer_tickint start; double duration; #endif assert(m <= (mn / n) && 0 == (mn % n)); if (MAX_KERNEL_DIM < m || MAX_KERNEL_DIM < n) { fprintf(stderr, "Matrix shape exceeds MAX_KERNEL_DIM!\n"); result = EXIT_FAILURE; } CHECK(c_dbcsr_acc_init(), &result); /* note: libsmm_acc_init() may imply acc_init() */ CHECK(libsmm_acc_init(), &result); if (EXIT_SUCCESS == result) { int ndevices = 0; result = c_dbcsr_acc_get_ndevices(&ndevices); if (EXIT_SUCCESS == result && 0 < ndevices) { const char* const env_device = getenv("DEVICE"); const char* const env_rank = (NULL != getenv("PMI_RANK") ? getenv("PMI_RANK") : getenv("OMPI_COMM_WORLD_LOCAL_RANK")); const int rank = (NULL != env_rank ? atoi(env_rank) : -1); int device = ((NULL == env_device || '\0' == *env_device) ? 0 : atoi(env_device)); device = ((0 <= device && device < ndevices) ? (0 <= rank ? (rank % ndevices) : device) : -1); result = c_dbcsr_acc_set_active_device(device); if (EXIT_SUCCESS == result) { printf("Activated device%i (ndevices=%i)\n", device, ndevices); printf("%s%s%i %i %i %i\n", 0 < argc ? argv[0] : "", 0 < argc ? " " : "", nrepeat, stack_size, m, n); printf("typename (id=%i): %s\n", DBCSR_TYPE(ELEM_TYPE), DBCSR_STRINGIFY(ELEM_TYPE)); } else { fprintf(stderr, "ERROR: Failed to activate device!\n"); } } else { fprintf(stderr, "ERROR: No ACC-device found!\n"); if (EXIT_SUCCESS == result) result = EXIT_FAILURE; } } else { fprintf(stderr, "ACC initialization failed!\n"); } #if defined(PRIORITY) CHECK(c_dbcsr_acc_stream_priority_range(&priomin, &priomax), &result); CHECK(c_dbcsr_acc_stream_create(&stream, "stream", (priomin + priomax) / 2), &result); #else CHECK(c_dbcsr_acc_stream_create(&stream, "stream", -1 /*default priority*/), &result); #endif CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&mat_hst, sizeof(ELEM_TYPE) * mn * offset_stack_size, stream), &result); CHECK(c_dbcsr_acc_host_mem_allocate((void**)(void*)&stack_hst, sizeof(int) * offset_stack_size, stream), &result); CHECK(c_dbcsr_acc_stream_sync(stream), &result); /* ensure host-data is allocated */ if (NULL != mat_hst && NULL != stack_hst) { #if defined(_OPENMP) # pragma omp parallel for #endif for (i = 0; i < offset_stack_size; ++i) { /* initialize matrices and indexes */ #if defined(SHUFFLE) const int j = mn * (int)((shuffle * i) % offset_stack_size); #else const int j = mn * i; #endif INIT_MAT(ELEM_TYPE, i /*seed*/, &mat_hst[i * mn], m, n, 1.0 /*scale*/); stack_hst[i] = j; } } CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&mat_dev, sizeof(ELEM_TYPE) * mn * offset_stack_size), &result); CHECK(c_dbcsr_acc_dev_mem_allocate((void**)(void*)&stack_dev, sizeof(int) * offset_stack_size), &result); #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result); start = libxsmm_timer_tick(); #endif CHECK(c_dbcsr_acc_memcpy_h2d(mat_hst, mat_dev, sizeof(ELEM_TYPE) * mn * offset_stack_size, stream), &result); CHECK(c_dbcsr_acc_memcpy_h2d(stack_hst, stack_dev, sizeof(int) * offset_stack_size, stream), &result); #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result); if (NULL != mat_hst && NULL != stack_hst) { duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); printf("copy-in: %.2g ms %.1f GB/s\n", 1000.0 * duration, (sizeof(ELEM_TYPE) * mn + sizeof(int)) * offset_stack_size / (duration * (1ULL << 30))); } #endif /* warmup execution and prebuild JIT kernels */ for (r = 0; r < warmup / 2; ++r) { CHECK( libsmm_acc_transpose(stack_dev, offset, stack_size, mat_dev, DBCSR_TYPE(ELEM_TYPE), m, n, MAX_KERNEL_DIM, stream), &result); CHECK( libsmm_acc_transpose(stack_dev, offset, stack_size, mat_dev, DBCSR_TYPE(ELEM_TYPE), n, m, MAX_KERNEL_DIM, stream), &result); } #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result); start = libxsmm_timer_tick(); #endif for (r = 0; r < nodd; ++r) { CHECK( libsmm_acc_transpose(stack_dev, offset, stack_size, mat_dev, DBCSR_TYPE(ELEM_TYPE), mm, nn, MAX_KERNEL_DIM, stream), &result); swap(&mm, &nn); } #if defined(USE_LIBXSMM) CHECK(c_dbcsr_acc_stream_sync(stream), &result); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); if (EXIT_SUCCESS == result) { assert(0 < nodd && (nodd & 1 /*odd*/)); printf("device: %.2g ms %.1f GB/s\n", 1000.0 * duration / nodd, (sizeof(ELEM_TYPE) * mn + sizeof(int)) * offset_stack_size / (duration * (1ULL << 30) / nodd)); mm = m; nn = n; start = libxsmm_timer_tick(); for (r = 0; r < nodd; ++r) { ACC_BENCH_ITRANSBATCH( mat_hst, sizeof(ELEM_TYPE), mm, nn, mm, nn, 0 /*index_base*/, sizeof(int) /*index_stride*/, stack_hst + offset, stack_size); swap(&mm, &nn); } duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); printf("host: %.2g ms %.1f GB/s\n", 1000.0 * duration / nodd, (sizeof(ELEM_TYPE) * mn + sizeof(int)) * offset_stack_size / (duration * (1ULL << 30) / nodd)); /* transfer result from device to host for validation */ CHECK(c_dbcsr_acc_memcpy_d2h(mat_dev, mat_hst, sizeof(ELEM_TYPE) * mn * offset_stack_size, stream), &result); CHECK(c_dbcsr_acc_stream_sync(stream), &result); if (EXIT_SUCCESS == result) { unsigned int nerrors = 0; for (i = offset; i < offset_stack_size; ++i) { ELEM_TYPE gold[MAX_KERNEL_DIM * MAX_KERNEL_DIM]; const ELEM_TYPE* const test = mat_hst + mn * i; INIT_MAT(ELEM_TYPE, i /*seed*/, gold, m, n, 1.0 /*scale*/); libxsmm_itrans(gold, sizeof(ELEM_TYPE), m, n, m, n); for (r = 0; r < (m * n); ++r) { if (gold[r] != test[r]) { ++nerrors; break; } } } printf("errors: %u\n", nerrors); if (0 != nerrors) result = EXIT_FAILURE; } } #endif CHECK(c_dbcsr_acc_host_mem_deallocate(stack_hst, stream), NULL); CHECK(c_dbcsr_acc_host_mem_deallocate(mat_hst, stream), NULL); CHECK(c_dbcsr_acc_dev_mem_deallocate(stack_dev), NULL); CHECK(c_dbcsr_acc_dev_mem_deallocate(mat_dev), NULL); CHECK(c_dbcsr_acc_stream_destroy(stream), NULL); #if !defined(__CUDA) CHECK(libsmm_acc_finalize(), NULL); #endif CHECK(c_dbcsr_acc_finalize(), NULL); if (EXIT_SUCCESS != result) { if (-1 != result) { fprintf(stderr, "\nFAILED\n\n"); } else { fprintf(stderr, "Kernel not suitable!\n"); result = EXIT_SUCCESS; } } return result; } dbcsr-2.8.0/src/acc/acc_libsmm.h000066400000000000000000000061661472627742600164270ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef DBCSR_ACC_LIBSMM_H #define DBCSR_ACC_LIBSMM_H #include "acc.h" #define DBCSR_TYPE(T) DBCSR_CONCATENATE(DBCSR_TYPE_, T) #define DBCSR_TYPE_double dbcsr_type_real_8 #define DBCSR_TYPE_float dbcsr_type_real_4 #define LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_STRPTR ((const char**)((uintptr_t)&libsmm_acc_transpose_routine_name_ptr)) #define LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_LENPTR (&libsmm_acc_transpose_routine_name_len) #define LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_STR (libsmm_acc_transpose_routine_name_str) #define LIBSMM_ACC_PROCESS_ROUTINE_NAME_STRPTR ((const char**)((uintptr_t)&libsmm_acc_process_routine_name_ptr)) #define LIBSMM_ACC_PROCESS_ROUTINE_NAME_LENPTR (&libsmm_acc_process_routine_name_len) #define LIBSMM_ACC_PROCESS_ROUTINE_NAME_STR (libsmm_acc_process_routine_name_str) #if defined(__cplusplus) extern "C" { #endif typedef enum libsmm_acc_data_t { dbcsr_type_real_4 = 1, dbcsr_type_real_8 = 3, dbcsr_type_complex_4 = 5, dbcsr_type_complex_8 = 7 } libsmm_acc_data_t; int libsmm_acc_init(void); int libsmm_acc_finalize(void); c_dbcsr_acc_bool_t libsmm_acc_is_thread_safe(void); int libsmm_acc_transpose(const int* dev_trs_stack, int offset, int stack_size, void* dev_data, libsmm_acc_data_t datatype, int m, int n, int max_kernel_dim, void* stream); int libsmm_acc_process(const int* host_param_stack, const int* dev_param_stack, int stack_size, libsmm_acc_data_t datatype, const void* dev_a_data, const void* dev_b_data, void* dev_c_data, int m_max, int n_max, int k_max, int max_kernel_dim, c_dbcsr_acc_bool_t def_mnk, void* stack_stream, void* c_stream); int c_calculate_norms(const double* mat, int nblks, const int* offsets, const int* nelems, float* norms, void* stream_ptr); static const char libsmm_acc_transpose_routine_name_str[] = "jit_kernel_transpose"; static const char* const libsmm_acc_transpose_routine_name_ptr = libsmm_acc_transpose_routine_name_str; static const int libsmm_acc_transpose_routine_name_len = (int)sizeof(libsmm_acc_transpose_routine_name_str) - 1; static const char libsmm_acc_process_routine_name_str[] = "jit_kernel_multiply"; static const char* const libsmm_acc_process_routine_name_ptr = libsmm_acc_process_routine_name_str; static const int libsmm_acc_process_routine_name_len = (int)sizeof(libsmm_acc_process_routine_name_str) - 1; #if defined(__cplusplus) } #endif #endif /*DBCSR_ACC_LIBSMM_H*/ dbcsr-2.8.0/src/acc/acc_triplets.sh000077500000000000000000000144621472627742600171760ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### XARGS=$(command -v xargs) SORT=$(command -v sort) HEAD=$(command -v head) SED=$(command -v gsed) CUT=$(command -v cut) # GNU sed is desired (macOS) if [ ! "${SED}" ]; then SED=$(command -v sed) fi if [ "${XARGS}" ] && [ "${SORT}" ] && [ "${HEAD}" ] && [ "${SED}" ] && [ "${CUT}" ]; then LINES=0 while test $# -gt 0; do case "$1" in -h|--help) HELP=1 shift $#;; -l|--lines) LINES=1 shift;; -r|--bound) BOUNDL=$2 BOUNDU=$3 shift 3;; -m|--limit) MAXEXT=$2 shift 2;; -n|--triplets) MAXNUM=$2 shift 2;; -a|--amat) CUTSEL=-f1,3 shift;; -b|--bmat) CUTSEL=-f3,2 shift;; -c|--cmat) CUTSEL=-f1,2 shift;; -k|--specid) case "$2" in 0) TRIPLETS="23, 6, 14 16 29, 5 16 13 24 26, 9 16 22, 32, 64, 78, 16 29 55";; 1) TRIPLETS="23, 6, 14 16 29, 5 32 13 24 26, 9 32 22, 32, 64, 78, 16 29 55";; 2) TRIPLETS="23, 6, 14 16 29, 5 32 13 24 26, 9 32 22, 32, 64, 78, 16 29 55, 12";; 3) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 32, 64, 78, 16 29 55, 32 29 55, 12";; 4) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 32, 64, 78, 16 29 55, 32 29 55, 12, 13 26 28 32 45";; 5) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 32, 64, 78, 16 29 55, 32 29 55, 12, 13 26 28 32 45, 7 13 25 32";; 6) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 64, 78, 16 29 55, 32 29 55, 12, 4 5 7 9 13 25 26 28 32 45";; 7) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 64, 78, 16 29 55, 32 29 55, 12, 4 5 7 9 13 25 26 28 32 45, 4 10";; 8) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 64, 78, 16 29 55, 32 29 55, 12, 4 5 7 9 13 25 26 28 32 45, 4 10 15";; 9) TRIPLETS="23, 6, 14 16 29, 14 32 29, 5 32 13 24 26, 9 32 22, 64, 78, 16 29 55, 32 29 55, 12, 4 5 7 9 13 25 26 28 32 45, 4 10 15, 6 7 8";; *) TRIPLETS=" \ 4 5 7 9 13 25 26 28 32 45, \ 13 14 25 26 32, \ 5 32 13 24 26, \ 14 16 29, \ 14 32 29, \ 16 29 55, \ 32 29 55, \ 9 32 22, \ 4 10 15, \ 6 7 8, \ 23, \ 64, \ 78, \ 12, \ 6";; esac shift 2;; *) if [ "" = "$(echo "$*" | ${SED} -n "s/[0-9]*[[:space:]]*,*//gp")" ]; then TRIPLETS="$*" else >&2 echo "ERROR: invalid triplet specification!" fi break;; esac done if [[ "${TRIPLETS}" && (! "${HELP}" || "0" = "${HELP}") ]]; then for SPECS in $(echo "${TRIPLETS}" | ${SED} -e "s/[[:space:]][[:space:]]*/x/g" -e "s/,/ /g"); do SPEC=$(echo "${SPECS}" | ${SED} -e "s/^x//g" -e "s/x$//g" -e "s/x/,/g") if [ "${MAXEXT}" ] && [ "0" != "$((0]\"" eval "${ECHO} \" Options must precede triplet specification\"" eval "${ECHO} \" -l|--lines: lines instead of list of words\"" eval "${ECHO} \" -r|--bound L U: limit L**3 < MNK <= U**3\"" eval "${ECHO} \" -m|--limit N: limit any shape extent to N\"" eval "${ECHO} \" -n|--triplets N: limit number of triplet\"" eval "${ECHO} \" -a|--amat: select MxK instead of MxNxK\"" eval "${ECHO} \" -b|--bmat: select KxN instead of MxNxK\"" eval "${ECHO} \" -c|--cmat: select MxN instead of MxNxK\"" eval "${ECHO} \" -k|--specid N: predefined triplets\"" eval "${ECHO} \" 0-10: older to newer (larger), e.g.,\"" eval "${ECHO} \" -k 0: 201 kernels\"" eval "${ECHO} \" -k 10: 1266 kernels\"" eval "${ECHO} \" , e.g., 134 kernels\"" eval "${ECHO} \" 23, 5 32 13 24 26, 4 9\"" eval "${ECHO}" if [ "${HELP}" ] || [ "0" = "${HELP}" ]; then exit 0; fi >&2 echo "ERROR: invalid or no given!" exit 1 fi else >&2 echo "ERROR: missing prerequisites!" exit 1 fi dbcsr-2.8.0/src/acc/cuda/000077500000000000000000000000001472627742600150705ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/cuda/Makefile000066400000000000000000000236311472627742600165350ustar00rootroot00000000000000# This Makefile builds the transpose and SMM benchmark drivers without building DBCSR. # It is for testing and comparison with other implementations. MAKDIR := $(subst //,,$(dir $(firstword $(MAKEFILE_LIST)))/) ACCDIR := $(MAKDIR)/.. DIRSMM := $(ACCDIR)/libsmm_acc INCACC := $(wildcard $(MAKDIR)/*.h*) $(ACCDIR)/acc.h SRCACC := $(wildcard $(ACCDIR)/cuda_hip/*.cpp) \ $(wildcard $(MAKDIR)/*.cpp) \ $(NULL) OBJACC := $(SRCACC:.cpp=.o) GPUSMM := $(wildcard $(DIRSMM)/kernels/*.h*) INCSMM := $(wildcard $(DIRSMM)/*.h*) \ $(DIRSMM)/parameters.h \ $(DIRSMM)/smm_acc_kernels.h \ $(ACCDIR)/acc_libsmm.h \ $(ACCDIR)/acc_bench.h \ $(NULL) SRCSMM := $(wildcard $(DIRSMM)/*.cpp) OBJSMM := $(SRCSMM:.cpp=.o) INCALL := $(INCACC) $(INCSMM) LIBXSMMROOT := $(wildcard $(ACCDIR)/../../../../../libxsmm) ifeq (,$(LIBXSMMROOT)) LIBXSMMROOT := $(wildcard $(HOME)/libxsmm) endif UNAME := $(shell uname) HEADERONLY ?= 0 STATIC ?= 1 INTEL ?= 0 GNU ?= 0 DEV ?= 0 # C++ baseline standard CXXSTD ?= -std=c++14 # select from set of predefined triplet specifications SPECID ?= 0 # limit shape in tests (zero or negative for unlimited) MAXEXT ?= 48 # number of tests (zero or negative for unlimited) NTRANS ?= 10 NSMMS ?= 10 COMMAND := $(shell which command 2>/dev/null) ifneq (,$(COMMAND)) which = $(shell $(COMMAND) -v $1) else which = $(shell which $(firstword $1) 2>/dev/null) endif PYTHON := $(call which,python3) ifeq (,$(PYTHON)) PYTHON := $(call which,python) endif WITH_GPU := $(if $(WITH_GPU),$(WITH_GPU),$(GPUVER)) ifeq (,$(WITH_GPU)) ifneq (,$(call which,nvidia-smi)) GPU_NAME := $(shell nvidia-smi --query-gpu=gpu_name --format=csv,noheader -i 0 2>/dev/null | tr -c [:alnum:] " ") WITH_GPU := $(filter K20X K40 K80 P100 V100 A100 H100,$(GPU_NAME)) endif endif ifeq (,$(WITH_GPU)) WITH_GPU := P100 endif NVCC ?= $(call which,nvcc) CUDA_PATH ?= $(if $(NVCC),$(abspath $(dir $(NVCC))/..)) ifeq ($(WITH_GPU),K20X) ARCH_NUMBER = 35 else ifeq ($(WITH_GPU),K40) ARCH_NUMBER = 35 else ifeq ($(WITH_GPU),K80) ARCH_NUMBER = 37 else ifeq ($(WITH_GPU),P100) ARCH_NUMBER = 60 else ifeq ($(WITH_GPU),V100) ARCH_NUMBER = 70 else ifeq ($(WITH_GPU),A100) ARCH_NUMBER = 80 else ifeq ($(WITH_GPU),H100) ARCH_NUMBER = 90 else ifeq (,$(ARCH_NUMBER)) $(error Unknown ARCH_NUMBER since WITH_GPU="$(WITH_GPU)" is not recognized) endif CFLAGS := -fPIC \ -Wall -Wextra -pedantic \ -Wno-variadic-macros \ -Wno-long-long \ $(NULL) DFLAGS := \ -DARCH_NUMBER=$(ARCH_NUMBER) \ -D__CUDA \ $(NULL) ifneq (,$(ELEM_TYPE)) DFLAGS += -DELEM_TYPE=$(ELEM_TYPE) endif ifneq (0,$(INTEL)) ifneq (1,$(INTEL)) CXX := icpx CC := icx else CXX := icpc CC := icc endif AR := $(if $(call which,xiar),xiar,ar) else CXX := g++ CC := gcc ifneq (Darwin,$(UNAME)) AR := gcc-ar else AR := ar endif endif ifeq (0,$(DEV)) CFLAGS += \ -Wno-unused-parameter \ -Wno-format \ $(NULL) endif ifneq (0,$(DBG)) ifeq (,$(DBG)) DFLAGS += -DNDEBUG CFLAGS += -O2 else ifneq (1,$(DBG)) DFLAGS += -D_DEBUG endif CFLAGS += -O0 endif else DFLAGS += -DNDEBUG -DNDBGDEV CFLAGS += -O2 SYM := 0 endif ifneq (0,$(SYM)) CFLAGS += -g endif ifneq (0,$(OMP)) ifneq (0,$(INTEL)) CFLAGS += -qopenmp LDFLAGS += -qopenmp else ifneq (Darwin,$(UNAME)) CFLAGS += -fopenmp LDFLAGS += -fopenmp else # macOS CFLAGS += -Xpreprocessor -fopenmp LDFLAGS += -lomp endif endif ifneq (,$(LIBXSMMROOT)) ifneq (0,$(STATIC)) ifeq (0,$(HEADERONLY)) ifneq (0,$(OMP)) LDFLAGS += $(LIBXSMMROOT)/lib/libxsmmext.a endif LDFLAGS += $(LIBXSMMROOT)/lib/libxsmm.a else CFLAGS_XSMM += -DLIBXSMM_DEFAULT_CONFIG endif LDFLAGS += $(LIBXSMMROOT)/lib/libxsmmnoblas.a else LDFLAGS += -L$(LIBXSMMROOT)/lib ifneq (Darwin,$(UNAME)) LDFLAGS += -Wl,-rpath=$(LIBXSMMROOT)/lib endif ifneq (0,$(OMP)) LDFLAGS += -lxsmmext endif LDFLAGS += -lxsmm -lxsmmnoblas endif CFLAGS_XSMM += -pthread -D__LIBXSMM -I$(LIBXSMMROOT)/include LDFLAGS += -pthread -ldl -lm endif ifneq (,$(CUDA_PATH)) CUDA_LIBDIR := $(if $(wildcard $(CUDA_PATH)/lib64),lib64,lib) LDFLAGS += -L$(CUDA_PATH)/$(CUDA_LIBDIR)/stubs -Wl,-rpath=$(CUDA_PATH)/$(CUDA_LIBDIR)/stubs LDFLAGS += -L$(CUDA_PATH)/$(CUDA_LIBDIR) -Wl,-rpath=$(CUDA_PATH)/$(CUDA_LIBDIR) CUDAINC := $(strip $(lastword $(sort $(wildcard $(CUDA_PATH)/../cuda/*/targets/x86_64-linux/include/cuda.h)))) ifneq (,$(CUDAINC)) CFLAGS += -I$(abspath $(dir $(CUDAINC))) else CFLAGS += -I$(CUDA_PATH)/include endif endif # Collect all paths in LD_LIBRARY_PATH and LD_LIBRARY_PATH/stubs, and append to LDFLAGS LD_LIBRARY_DIRS := $(wildcard $(subst :, ,$(LD_LIBRARY_PATH))) LD_LIBSTUB_PATH := $(wildcard $(patsubst %,%/stubs,$(LD_LIBRARY_DIRS))) LIBPATHS := $(foreach DIR,$(LD_LIBRARY_DIRS),$(if $(filter -L$(DIR),$(LDFLAGS)),$(NULL),-L$(DIR))) LIBSTUBS := $(foreach DIR,$(LD_LIBSTUB_PATH),$(if $(filter -L$(DIR),$(LDFLAGS)),$(NULL),-L$(DIR))) LDFLAGS += $(LIBPATHS) $(LIBSTUBS) -lcudart -lcublas -lnvrtc -lcuda CXXFLAGS += $(CXXSTD) $(CFLAGS) .PHONY: bench bench: $(ACCDIR)/acc_bench_smm $(ACCDIR)/acc_bench_trans .PHONY: all all: bench $(ACCDIR)/dbcsr_acc_test .PHONY: test test: test-interface test-trans test-smm .PHONY: test-interface test-interface: $(ACCDIR)/dbcsr_acc_test @echo "--- DBCSR Backend Interface" $(ACCDIR)/dbcsr_acc_test .PHONY: test-trans test-trans: bench $(eval SHAPES = $(shell $(ACCDIR)/acc_triplets.sh -k $(SPECID) -m $(MAXEXT) -n $(NTRANS) -a)) @echo "--- DBCSR CUDA Transposes ($(words $(SHAPES)))" @echo "LD_LIBRARY_PATH=${LD_LIBRARY_PATH}" ifneq (,$(LD_PRELOAD)) @echo "LD_PRELOAD=${LD_PRELOAD}" endif @echo "NVCC: $$($(NVCC) --version | head -n1)" @echo "CXX: $$($(CXX) --version | head -n1)" @echo "CC: $$($(CC) --version | head -n1)" @echo "runtime libraries:" @ldd $(ACCDIR)/acc_bench_trans @echo "hostname: $$(hostname)" @echo @for SHAPE in $(SHAPES); do \ $(ACCDIR)/acc_bench_trans $${SHAPE} || exit 1; \ echo; \ done $(MAKDIR)/test-smm.log: bench $(eval SHAPES = $(shell $(ACCDIR)/acc_triplets.sh -k $(SPECID) -m $(MAXEXT) -n $(NSMMS))) @echo "--- DBCSR CUDA SMMs ($(words $(SHAPES)))" @echo "LD_LIBRARY_PATH=${LD_LIBRARY_PATH}" ifneq (,$(LD_PRELOAD)) @echo "LD_PRELOAD=${LD_PRELOAD}" endif @echo "NVCC: $$($(NVCC) --version | head -n1)" @echo "CXX: $$($(CXX) --version | head -n1)" @echo "CC: $$($(CC) --version | head -n1)" @echo "runtime libraries:" @ldd $(ACCDIR)/acc_bench_smm @echo "hostname: $$(hostname)" @echo @echo "$(SHAPES)" | xargs -n1 | (CHECK=$(if $(CHECK),$(CHECK),1) stdbuf --output=L \ $(ACCDIR)/acc_bench_smm /dev/stdin 2>$(MAKDIR)/test-smm.err && rm $(MAKDIR)/test-smm.err) | tee $@ .PHONY: test-smm test-smm: $(MAKDIR)/test-smm.log ifneq (,$(call which,datamash)) ifeq (,$(shell datamash geomean 2>&1 | grep invalid)) @echo "geomean: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 geomean 4) GFLOPS/s" endif @echo "median: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 median 4) GFLOPS/s" @echo "mean: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 mean 4) GFLOPS/s" endif @if [ -s $(MAKDIR)/test-smm.err ]; then \ echo && cat $(MAKDIR)/test-smm.err; \ if [ "0" != "$(if $(CHECK),$(CHECK),1)" ]; then exit 1; fi; \ fi PARDIR := $(DIRSMM)/parameters PARAMS := $(wildcard $(PARDIR)/parameters_$(WITH_GPU).json) $(DIRSMM)/parameters.h: $(MAKDIR)/Makefile $(DIRSMM)/generate_parameters.py $(PARAMS) @cd $(DIRSMM) && $(PYTHON) ../libsmm_acc/generate_parameters.py --gpu_version=$(WITH_GPU) --base_dir=../libsmm_acc/parameters $(DIRSMM)/smm_acc_kernels.h: $(GPUSMM) $(MAKDIR)/Makefile $(DIRSMM)/generate_kernels.py $(PARAMS) @cd $(DIRSMM) && $(PYTHON) ../libsmm_acc/generate_kernels.py ../libsmm_acc/kernels .PHONY: backend backend: $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc.a: $(OBJACC) $(DIRSMM)/libsmm_acc_init.o $(AR) -rs $@ $^ .PHONY: libsmm libsmm: $(ACCDIR)/dbcsr_acc_smm.a $(ACCDIR)/dbcsr_acc_smm.a: $(OBJSMM) $(AR) -rs $@ $^ %.o: %.cpp $(INCALL) $(MAKDIR)/Makefile $(CXX) $(DFLAGS) $(CXXFLAGS) $(CFLAGS_XSMM) -c $< -o $@ %.o: %.cu $(INCALL) $(MAKDIR)/Makefile $(NVCC) $(DFLAGS) -allow-unsupported-compiler $(CXXSTD) \ --compiler-options="$(filter-out $(CXXSTD),$(CXXFLAGS)) $(CFLAGS_XSMM)" -c $< -o $@ $(ACCDIR)/cuda_hip/calculate_norms.o: $(ACCDIR)/cuda_hip/calculate_norms.cpp $(INCALL) $(MAKDIR)/Makefile $(NVCC) $(DFLAGS) -allow-unsupported-compiler $(CXXSTD) -x cu \ --compiler-options="$(filter-out $(CXXSTD) -pedantic,$(CXXFLAGS)) $(CFLAGS_XSMM)" -c $< -o $@ $(MAKDIR)/acc_bench_smm.o: $(ACCDIR)/acc_bench_smm.c $(MAKDIR)/Makefile ifneq (0,$(LIBXSMM)) $(CC) $(DFLAGS) $(CFLAGS) $(CFLAGS_XSMM) -c $< -o $@ else $(CC) $(DFLAGS) $(CFLAGS) -c $< -o $@ endif $(ACCDIR)/acc_bench_smm: $(MAKDIR)/acc_bench_smm.o $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc_smm.a $(CXX) $^ $(LDFLAGS) -o $@ $(MAKDIR)/acc_bench_trans.o: $(ACCDIR)/acc_bench_trans.c $(MAKDIR)/Makefile ifneq (0,$(LIBXSMM)) $(CC) $(DFLAGS) $(CFLAGS) $(CFLAGS_XSMM) -c $< -o $@ else $(CC) $(DFLAGS) $(CFLAGS) -c $< -o $@ endif $(ACCDIR)/acc_bench_trans: $(MAKDIR)/acc_bench_trans.o $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc_smm.a $(CXX) $^ $(LDFLAGS) -o $@ $(MAKDIR)/dbcsr_acc_test.o: $(ACCDIR)/../../tests/dbcsr_acc_test.c $(MAKDIR)/Makefile $(CC) $(DFLAGS) $(CFLAGS) -I$(ACCDIR)/.. -c $< -o $@ $(ACCDIR)/dbcsr_acc_test: $(MAKDIR)/dbcsr_acc_test.o $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc_smm.a $(CXX) $^ $(LDFLAGS) -o $@ .PHONY: clean clean: @rm -f $(OBJACC) $(OBJSMM) @rm -f $(MAKDIR)/dbcsr_acc_test.o @rm -f $(MAKDIR)/acc_bench_trans.o @rm -f $(MAKDIR)/acc_bench_smm.o @rm -f $(DIRSMM)/parameters.h @rm -f $(DIRSMM)/smm_acc_kernels.h @rm -f $(MAKDIR)/test-smm.err .PHONY: realclean realclean: clean @rm -f $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc_smm.a @rm -f $(ACCDIR)/acc_bench_smm $(ACCDIR)/acc_bench_trans @rm -f $(ACCDIR)/dbcsr_acc_test @rm -f $(MAKDIR)/test-smm.log dbcsr-2.8.0/src/acc/cuda/PACKAGE000066400000000000000000000001501472627742600160420ustar00rootroot00000000000000{ "description": "Cuda backend for accelerator API", "archive":"libdbcsr", "requires": ["../../base"] } dbcsr-2.8.0/src/acc/cuda/acc_cuda.cpp000066400000000000000000000035521472627742600173230ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc_cuda.h" nvrtcResult nvrtcGetLowLevelCode(nvrtcProgram prog, char* code) { return nvrtcGetPTX(prog, code); } nvrtcResult nvrtcGetLowLevelCodeSize(nvrtcProgram prog, size_t* codeSizeRet) { return nvrtcGetPTXSize(prog, codeSizeRet); } CUresult cuLaunchJITKernel(CUfunction f, unsigned int gridDimX, unsigned int gridDimY, unsigned int gridDimZ, unsigned int blockDimX, unsigned int blockDimY, unsigned int blockDimZ, unsigned int sharedMemBytes, CUstream stream, void** kernelParams, void** extra) { return cuLaunchKernel( f, gridDimX, gridDimY, gridDimZ, blockDimX, blockDimY, blockDimZ, sharedMemBytes, stream, kernelParams, extra); } // CUDA Runtime API: flag values CUevent_flags CUEventDefault = CU_EVENT_DEFAULT; CUstream_flags CUStreamDefault = CU_STREAM_DEFAULT; CUsharedconfig CUSharedMemBankSizeEightByte = CU_SHARED_MEM_CONFIG_EIGHT_BYTE_BANK_SIZE; cublasStatus_t ACC_BLAS_STATUS_SUCCESS = CUBLAS_STATUS_SUCCESS; cublasOperation_t ACC_BLAS_OP_N = CUBLAS_OP_N; cublasOperation_t ACC_BLAS_OP_T = CUBLAS_OP_T; nvrtcResult ACC_RTC_SUCCESS = NVRTC_SUCCESS; dbcsr-2.8.0/src/acc/cuda/acc_cuda.h000066400000000000000000000102131472627742600167600ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef ACC_CUDA_H #define ACC_CUDA_H #include #include #include #include #include #define ACC(x) cuda##x #define ACC_DRV(x) CU##x #define ACC_DRV_FUNC_PREFIX(x) cu##x #define ACC_RTC(x) nvrtc##x #define ACC_BLAS(x) cublas##x #define BACKEND "CUDA" /* Macros for CUDA error handling * Wrap calls to CUDA runtime API (CUDART) */ #define ACC_API_CALL(func, args) \ do { \ cudaError_t result = ACC(func) args; \ if (result != cudaSuccess) { \ printf("\nCUDA RUNTIME API error: %s failed with error %s (%s::%d)\n", #func, cudaGetErrorName(result), __FILE__, __LINE__); \ exit(1); \ } \ } while (0) /* Wrap calls to CUDA driver API */ #define ACC_DRV_CALL(func, args) \ do { \ CUresult result = ACC_DRV_FUNC_PREFIX(func) args; \ if (result != CUDA_SUCCESS) { \ const char* msg; \ cuGetErrorName(result, &msg); \ printf("\nCUDA DRIVER API ERROR: %s failed with error %s (%s::%d)\n", #func, msg, __FILE__, __LINE__); \ exit(1); \ } \ } while (0) /* Wrap calls to CUDA NVRTC API */ #define ACC_RTC_CALL(func, args) \ do { \ nvrtcResult result = ACC_RTC(func) args; \ if (result != NVRTC_SUCCESS) { \ printf("\nNVRTC ERROR: %s failed with error %s\n", #func, nvrtcGetErrorString(result)); \ exit(1); \ } \ } while (0) /* Wrap calls to CUDA CUBLAS API */ #define ACC_BLAS_CALL(func, args) \ do { \ cublasStatus_t result = ACC_BLAS(func) args; \ if (result != CUBLAS_STATUS_SUCCESS) { \ const char* error_name = "CUBLAS_ERRROR"; \ if (result == CUBLAS_STATUS_NOT_INITIALIZED) { \ error_name = "CUBLAS_STATUS_NOT_INITIALIZED"; \ } \ else if (result == CUBLAS_STATUS_ALLOC_FAILED) { \ error_name = "CUBLAS_STATUS_ALLOC_FAILED"; \ } \ else if (result == CUBLAS_STATUS_INVALID_VALUE) { \ error_name = "CUBLAS_STATUS_INVALID_VALUE"; \ } \ else if (result == CUBLAS_STATUS_ARCH_MISMATCH) { \ error_name = "CUBLAS_STATUS_ARCH_MISMATCH"; \ } \ else if (result == CUBLAS_STATUS_MAPPING_ERROR) { \ error_name = "CUBLAS_STATUS_MAPPING_ERROR"; \ } \ else if (result == CUBLAS_STATUS_EXECUTION_FAILED) { \ error_name = "CUBLAS_STATUS_EXECUTION_FAILED"; \ } \ else if (result == CUBLAS_STATUS_INTERNAL_ERROR) { \ error_name = "CUBLAS_STATUS_INTERNAL_ERROR"; \ } \ printf("\nCUBLAS ERROR: %s failed with error %s\n", #func, error_name); \ exit(1); \ } \ } while (0) extern nvrtcResult nvrtcGetLowLevelCode(nvrtcProgram prog, char* code); extern nvrtcResult nvrtcGetLowLevelCodeSize(nvrtcProgram prog, size_t* codeSizeRet); extern CUresult cuLaunchJITKernel(CUfunction f, unsigned int gridDimX, unsigned int gridDimY, unsigned int gridDimZ, unsigned int blockDimX, unsigned int blockDimY, unsigned int blockDimZ, unsigned int sharedMemBytes, CUstream stream, void** kernelParams, void** extra); /* CUDA Runtime API: flag values */ extern CUevent_flags CUEventDefault; extern CUstream_flags CUStreamDefault; extern CUsharedconfig CUSharedMemBankSizeEightByte; /* CUBLAS status and operations */ extern cublasStatus_t ACC_BLAS_STATUS_SUCCESS; extern cublasOperation_t ACC_BLAS_OP_N; extern cublasOperation_t ACC_BLAS_OP_T; /* NVRTC error status */ extern nvrtcResult ACC_RTC_SUCCESS; #endif /*ACC_CUDA_H*/ dbcsr-2.8.0/src/acc/cuda/dbcsr_cuda_nvtx_cu.cpp000066400000000000000000000047561472627742600214470ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA_PROFILING) # include # include # include # include const uint32_t colormap[] = {0xFFFFFF00, // Yellow 0xFFFF00FF, // Fuchsia 0xFFFF0000, // Red 0xFFC0C0C0, // Silver 0xFF808080, // Gray 0xFF808000, // Olive 0xFF800080, // Purple 0xFF800000, // Maroon 0xFF00FFFF, // Aqua 0xFF00FF00, // Lime 0xFF008080, // Teal 0xFF008000, // Green 0xFF0000FF, // Blue 0xFF000080}; // Navy //============================================================================== extern "C" int cuda_nvtx_range_push_cu(const char* message) { // assembling event attribute nvtxEventAttributes_t eventAttrib = {0}; eventAttrib.version = NVTX_VERSION; eventAttrib.size = NVTX_EVENT_ATTRIB_STRUCT_SIZE; eventAttrib.messageType = NVTX_MESSAGE_TYPE_ASCII; eventAttrib.message.ascii = message; // colors are picked based on a (very simple) hash value of the message int hash = 0; for (size_t i = 0; i < strlen(message); i++) hash += i * message[i] * message[i]; eventAttrib.colorType = NVTX_COLOR_ARGB; eventAttrib.color = colormap[hash % 14]; // these field could be filled with useful stuff eventAttrib.payloadType = NVTX_PAYLOAD_TYPE_INT64; eventAttrib.payload.llValue = 123; eventAttrib.category = 42; int level = nvtxRangePushEx(&eventAttrib); return (level); } //============================================================================== extern "C" int cuda_nvtx_range_pop_cu() { int level = nvtxRangePop(); return (level); } //============================================================================== extern "C" void cuda_nvtx_name_osthread_cu(char* name) { nvtxNameOsThread(pthread_self(), name); } #endif dbcsr-2.8.0/src/acc/cuda/dbcsr_cuda_profiling.F000066400000000000000000000066551472627742600213550ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_cuda_profiling !! routines for profiling cuda USE ISO_C_BINDING, ONLY: C_CHAR, & C_INT, & C_NULL_CHAR, & C_SIZE_T USE dbcsr_kinds, ONLY: default_string_length, & int_8 #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num IMPLICIT NONE PRIVATE PUBLIC :: cuda_nvtx_init, cuda_nvtx_range_push, cuda_nvtx_range_pop #if defined( __CUDA_PROFILING ) INTERFACE FUNCTION cuda_nvtx_range_push_dc(message) RESULT(level) & BIND(C, name="cuda_nvtx_range_push_cu") IMPORT CHARACTER(kind=C_CHAR), DIMENSION(*), & INTENT(IN) :: message INTEGER(KIND=C_INT) :: level END FUNCTION cuda_nvtx_range_push_dc END INTERFACE INTERFACE FUNCTION cuda_nvtx_range_pop_dc() RESULT(level) & BIND(C, name="cuda_nvtx_range_pop_cu") IMPORT INTEGER(KIND=C_INT) :: level END FUNCTION cuda_nvtx_range_pop_dc END INTERFACE INTERFACE SUBROUTINE cuda_nvtx_name_osthread_cu(name) & BIND(C, name="cuda_nvtx_name_osthread_cu") IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: name END SUBROUTINE cuda_nvtx_name_osthread_cu END INTERFACE #endif CONTAINS SUBROUTINE cuda_nvtx_init() #if defined( __CUDA_PROFILING ) CHARACTER(len=default_string_length) :: threadname INTEGER :: ithread !$OMP PARALLEL DEFAULT (NONE), PRIVATE (ithread,threadname) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() WRITE (threadname, "(I3,A,I2,A)") ithread CALL cuda_nvtx_name_osthread_cu(TRIM(threadname)//c_null_char) !$OMP END PARALLEL #endif END SUBROUTINE cuda_nvtx_init SUBROUTINE cuda_nvtx_range_push(routineN) CHARACTER(LEN=*), INTENT(IN) :: routineN #if defined( __CUDA_PROFILING ) INTEGER :: level level = cuda_nvtx_range_push_dc(TRIM(routineN)//CHAR(0)) #else CALL dbcsr_abort(__LOCATION__, "cuda_nvtx_range_push: "// & "__CUDA_PROFILING not compiled in, but called with:"//TRIM(routineN)) #endif END SUBROUTINE cuda_nvtx_range_push SUBROUTINE cuda_nvtx_range_pop() #if defined( __CUDA_PROFILING ) INTEGER :: level level = cuda_nvtx_range_pop_dc() #else DBCSR_ABORT("cuda_nvtx_range_push: __CUDA_PROFILING not compiled in.") #endif END SUBROUTINE cuda_nvtx_range_pop END MODULE dbcsr_cuda_profiling dbcsr-2.8.0/src/acc/cuda_hip/000077500000000000000000000000001472627742600157305ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/cuda_hip/PACKAGE000066400000000000000000000002071472627742600167050ustar00rootroot00000000000000{ "description": "CUDA/HIP backend for accelerator API", "archive":"libdbcsr", "requires": ["../../base", "..", "../cuda", "../hip"] } dbcsr-2.8.0/src/acc/cuda_hip/acc_blas.cpp000066400000000000000000000043101472627742600201610ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include "acc_blas.h" #include "acc_error.h" /****************************************************************************/ int acc_blas_create(ACC_BLAS(Handle_t) * *handle) { *handle = (ACC_BLAS(Handle_t)*)malloc(sizeof(ACC_BLAS(Handle_t))); ACC_BLAS_CALL(Create, (*handle)); return (0); } /****************************************************************************/ int acc_blas_destroy(ACC_BLAS(Handle_t) * handle) { ACC_BLAS(Status_t) cStatus = ACC_BLAS(Destroy)(*handle); free(handle); if (cStatus != ACC_BLAS_STATUS_SUCCESS) { printf("ACC BLAS finalization failed\n"); return (-1); } return (0); } /****************************************************************************/ int acc_blas_dgemm(ACC_BLAS(Handle_t) * handle, char transa, char transb, int m, int n, int k, int a_offset, int b_offset, int c_offset, const double* a_data, const double* b_data, double* c_data, double alpha, double beta, ACC(Stream_t) * stream) { ACC_BLAS(Operation_t) cTransa = transa == 'N' ? ACC_BLAS_OP_N : ACC_BLAS_OP_T; ACC_BLAS(Operation_t) cTransb = transb == 'N' ? ACC_BLAS_OP_N : ACC_BLAS_OP_T; int& lda = transa == 'N' ? m : k; int& ldb = transb == 'N' ? k : n; ACC_BLAS_CALL(SetStream, (*handle, *stream)); ACC_BLAS_CALL(Dgemm, (*handle, cTransa, cTransb, m, n, k, &alpha, &a_data[a_offset], lda, &b_data[b_offset], ldb, &beta, &c_data[c_offset], lda)); return (0); } dbcsr-2.8.0/src/acc/cuda_hip/acc_blas.h000066400000000000000000000031231472627742600176270ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef ACC_BLAS_H #define ACC_BLAS_H #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include #include "acc_error.h" /****************************************************************************/ int acc_blas_create(ACC_BLAS(Handle_t) * *handle); /****************************************************************************/ int acc_blas_destroy(ACC_BLAS(Handle_t) * handle); /****************************************************************************/ int acc_blas_dgemm(ACC_BLAS(Handle_t) * handle, char transa, char transb, int m, int n, int k, int a_offset, int b_offset, int c_offset, const double* a_data, const double* b_data, double* c_data, double alpha, double beta, ACC(Stream_t) * stream); #endif /* ACC_BLAS_H */ dbcsr-2.8.0/src/acc/cuda_hip/acc_dev.cpp000066400000000000000000000037641472627742600200320ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_error.h" #include "../acc.h" #include #include /****************************************************************************/ extern "C" int c_dbcsr_acc_get_ndevices(int* n_devices) { ACC_API_CALL(GetDeviceCount, (n_devices)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_device_synchronize() { ACC_API_CALL(DeviceSynchronize, ()); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_set_active_device(int device_id) { int myDevice; ACC_API_CALL(SetDevice, (device_id)); ACC_API_CALL(GetDevice, (&myDevice)); if (myDevice != device_id) return -1; // establish context ACC_API_CALL(Free, (0)); #if defined(__CUDA) || defined(__HIP_PLATFORM_NVCC__) static bool once = false; if (!once) { ACC_API_CALL(DeviceSetLimit, (ACC(LimitPrintfFifoSize), (size_t)1000000000)); once = true; } #endif return 0; } dbcsr-2.8.0/src/acc/cuda_hip/acc_error.cpp000066400000000000000000000024241472627742600203750ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_error.h" #include #include /****************************************************************************/ int acc_error_check(ACC(Error_t) error) { if (error != ACC(Success)) { printf(BACKEND " error: %s\n", ACC(GetErrorString)(error)); return -1; } return 0; } extern "C" void c_dbcsr_acc_clear_errors() { ACC(GetLastError)(); } dbcsr-2.8.0/src/acc/cuda_hip/acc_error.h000066400000000000000000000020131472627742600200340ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef LIBSMM_ACC_H #define LIBSMM_ACC_H #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif int acc_error_check(ACC(Error_t) acc_error); #endif /* LIBSMM_ACC_H */ dbcsr-2.8.0/src/acc/cuda_hip/acc_event.cpp000066400000000000000000000073411472627742600203700ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_error.h" #include "../acc.h" #include #include static const int verbose_print = 0; /****************************************************************************/ extern "C" int c_dbcsr_acc_event_create(void** event_p) { *event_p = malloc(sizeof(ACC(Event_t))); ACC(Event_t)* acc_event = (ACC(Event_t)*)*event_p; ACC(Error_t) cErr = ACC(EventCreate)(acc_event); if (verbose_print) printf("EventCreate) : %p -> %ld\n", *event_p, (long int)*acc_event); if (acc_error_check(cErr)) return -1; if (acc_error_check(ACC(GetLastError)())) return -1; return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_event_destroy(void* event) { ACC(Event_t)* acc_event = (ACC(Event_t*))event; c_dbcsr_acc_clear_errors(); if (verbose_print) printf("EventDestroy, called\n"); if (event == NULL) return 0; /* not an error */ ACC(Error_t) cErr = ACC(EventDestroy)(*acc_event); free(acc_event); if (acc_error_check(cErr)) return -1; if (acc_error_check(ACC(GetLastError)())) return -1; return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_event_record(void* event, void* stream) { ACC(Event_t)* acc_event = (ACC(Event_t)*)event; ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; if (verbose_print) printf("EventRecord): %p -> %ld, %p -> %ld\n", (const void*)acc_event, (long int)*acc_event, (const void*)acc_stream, (long int)*acc_stream); ACC_API_CALL(EventRecord, (*acc_event, *acc_stream)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_event_query(void* event, int* has_occurred) { if (verbose_print) printf("dbcsr_acc_event_query called\n"); ACC(Event_t)* acc_event = (ACC(Event_t)*)event; ACC(Error_t) cErr = ACC(EventQuery)(*acc_event); if (cErr == ACC(Success)) { *has_occurred = 1; return 0; } if (cErr == ACC(ErrorNotReady)) { *has_occurred = 0; return 0; } return -1; // something went wrong } /****************************************************************************/ extern "C" int c_dbcsr_acc_stream_wait_event(void* stream, void* event) { if (verbose_print) printf("c_dbcsr_acc_stream_wait_event called\n"); ACC(Event_t)* acc_event = (ACC(Event_t)*)event; ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; // flags: Parameters for the operation (must be 0) ACC_API_CALL(StreamWaitEvent, (*acc_stream, *acc_event, 0)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_event_synchronize(void* event) { if (verbose_print) printf("EventSynchronize called\n"); ACC(Event_t)* acc_event = (ACC(Event_t)*)event; ACC_API_CALL(EventSynchronize, (*acc_event)); return 0; } dbcsr-2.8.0/src/acc/cuda_hip/acc_init.cpp000066400000000000000000000036441472627742600202140ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "../acc.h" #include "../acc_libsmm.h" #include /****************************************************************************/ extern "C" int c_dbcsr_acc_init() { int myDevice, runtimeVersion; // Driver boilerplate ACC_DRV_CALL(Init, (0)); ACC_DRV(device) acc_device; ACC_API_CALL(GetDevice, (&myDevice)); ACC_DRV_CALL(DeviceGet, (&acc_device, myDevice)); #if defined(__CUDA) ACC_DRV(context) ctx; ACC_DRV_CALL(DevicePrimaryCtxRetain, (&ctx, acc_device)); #endif ACC_API_CALL(RuntimeGetVersion, (&runtimeVersion)); // Initialize libsmm_acc, DBCSR's GPU backend return libsmm_acc_init(); } /****************************************************************************/ extern "C" int c_dbcsr_acc_finalize() { int myDevice; // Release driver resources ACC_DRV(device) acc_device; ACC_API_CALL(GetDevice, (&myDevice)); ACC_DRV_CALL(DeviceGet, (&acc_device, myDevice)); #if defined(__CUDA) ACC_DRV_CALL(DevicePrimaryCtxRelease, (acc_device)); #endif return libsmm_acc_finalize(); } dbcsr-2.8.0/src/acc/cuda_hip/acc_mem.cpp000066400000000000000000000123601472627742600200220ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_error.h" #include "../acc.h" #include #include static const int verbose_print = 0; // some api calls have changed, but we wrap them internally #pragma GCC diagnostic push #pragma GCC diagnostic ignored "-Wdeprecated-declarations" /****************************************************************************/ extern "C" int c_dbcsr_acc_dev_mem_allocate(void** dev_mem, size_t n) { ACC_API_CALL(Malloc, ((void**)dev_mem, (size_t)n)); if (dev_mem == NULL) return -2; if (verbose_print) printf("Device allocation address %p, size %ld\n", *dev_mem, (long)n); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_dev_mem_deallocate(void* dev_mem) { if (verbose_print) printf("Device deallocation address %p\n", dev_mem); ACC_API_CALL(Free, ((void*)dev_mem)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_host_mem_allocate(void** host_mem, size_t n, void* stream) { unsigned int flag = ACC(HostAllocDefault); DBCSR_MARK_USED(stream); ACC_API_CALL(HostAlloc, ((void**)host_mem, (size_t)n, flag)); if (host_mem == NULL) return -2; if (verbose_print) printf("Allocating %zd bytes of host pinned memory at %p\n", n, *host_mem); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_host_mem_deallocate(void* host_mem, void* stream) { DBCSR_MARK_USED(stream); if (verbose_print) printf("Host pinned deallocation address %p\n", host_mem); ACC_API_CALL(FreeHost, ((void*)host_mem)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_dev_mem_set_ptr(void** dev_mem, void* other, size_t lb) { (*dev_mem) = ((char*)other) + lb; return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_memcpy_h2d(const void* host_mem, void* dev_mem, size_t count, void* stream) { ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; if (verbose_print) printf("Copying %zd bytes from host address %p to device address %p \n", count, host_mem, dev_mem); ACC_API_CALL(MemcpyAsync, (dev_mem, host_mem, count, ACC(MemcpyHostToDevice), *acc_stream)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_memcpy_d2h(const void* dev_mem, void* host_mem, size_t count, void* stream) { ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; if (verbose_print) printf("Copying %zd bytes from device address %p to host address %p\n", count, dev_mem, host_mem); ACC_API_CALL(MemcpyAsync, (host_mem, dev_mem, count, ACC(MemcpyDeviceToHost), *acc_stream)); if (verbose_print) printf("d2h %f\n", *((double*)host_mem)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_memcpy_d2d(const void* devmem_src, void* devmem_dst, size_t count, void* stream) { ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; if (verbose_print) printf("Copying %zd bytes from device address %p to device address %p \n", count, devmem_src, devmem_dst); if (stream == NULL) { ACC_API_CALL(Memcpy, (devmem_dst, devmem_src, count, ACC(MemcpyDeviceToDevice))); } else { ACC_API_CALL(MemcpyAsync, (devmem_dst, devmem_src, count, ACC(MemcpyDeviceToDevice), *acc_stream)); } return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_memset_zero(void* dev_mem, size_t offset, size_t length, void* stream) { ACC(Error_t) cErr; ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; if (stream == NULL) { cErr = ACC(Memset)((void*)(((char*)dev_mem) + offset), (int)0, length); } else { cErr = ACC(MemsetAsync)((void*)(((char*)dev_mem) + offset), (int)0, length, *acc_stream); } if (verbose_print) printf("Zero at device address %p, offset %d, len %d\n", dev_mem, (int)offset, (int)length); if (acc_error_check(cErr)) return -1; if (acc_error_check(ACC(GetLastError)())) return -1; return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_dev_mem_info(size_t* free, size_t* avail) { ACC_API_CALL(MemGetInfo, (free, avail)); return 0; } #pragma GCC diagnostic pop dbcsr-2.8.0/src/acc/cuda_hip/acc_stream.cpp000066400000000000000000000056621472627742600205460ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_error.h" #include "../acc.h" #include #include #if defined(__CUDA_PROFILING) # include #endif static const int verbose_print = 0; /****************************************************************************/ extern "C" int c_dbcsr_acc_stream_priority_range(int* least, int* greatest) { *least = -1; *greatest = -1; ACC_API_CALL(DeviceGetStreamPriorityRange, (least, greatest)); return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_stream_create(void** stream_p, const char* name, int priority) { ACC(Error_t) cErr; *stream_p = malloc(sizeof(ACC(Stream_t))); ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)*stream_p; if (priority > 0) { unsigned int flags = ACC(StreamNonBlocking); cErr = ACC(StreamCreateWithPriority)(acc_stream, flags, priority); } else { cErr = ACC(StreamCreate)(acc_stream); } if (verbose_print) printf("StreamCreate : %p -> %p \n", *stream_p, (const void*)*acc_stream); if (acc_error_check(cErr)) return -1; if (acc_error_check(ACC(GetLastError)())) return -1; #if defined(__CUDA_PROFILING) nvtxNameCudaStreamA(*acc_stream, name); #else DBCSR_MARK_USED(name); #endif return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_stream_destroy(void* stream) { ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; c_dbcsr_acc_clear_errors(); if (verbose_print) printf("StreamDestroy called\n"); if (stream == NULL) return 0; /* not an error */ ACC(Error_t) cErr = ACC(StreamDestroy)(*acc_stream); free(acc_stream); if (acc_error_check(cErr)) return -1; if (acc_error_check(ACC(GetLastError)())) return -1; return 0; } /****************************************************************************/ extern "C" int c_dbcsr_acc_stream_sync(void* stream) { ACC(Stream_t)* acc_stream = (ACC(Stream_t)*)stream; c_dbcsr_acc_clear_errors(); ACC_API_CALL(StreamSynchronize, (*acc_stream)); return 0; } dbcsr-2.8.0/src/acc/cuda_hip/acc_utils.cpp000066400000000000000000000022741472627742600204070ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc_utils.h" #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif //=========================================================================== int acc_get_gpu_warp_size() { int device = 0; ACC(DeviceProp) prop; ACC_API_CALL(GetDevice, (&device)); ACC_API_CALL(GetDeviceProperties, (&prop, device)); return prop.warpSize; } dbcsr-2.8.0/src/acc/cuda_hip/acc_utils.h000066400000000000000000000016131472627742600200500ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef ACC_UTILS_H #define ACC_UTILS_H int acc_get_gpu_warp_size(void); #endif /*ACC_UTILS_H*/ dbcsr-2.8.0/src/acc/cuda_hip/calculate_norms.cpp000066400000000000000000000106201472627742600216060ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /***************************************************************************** * Authors: Gina Sitaraman * *****************************************************************************/ /* * Execution configuration: * gridDim.x = number of matrix blocks in this batched norms calculation * = length of the batched norms calculation stack * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = warp size (for now, assuming warp size is going to be 64 or 32) * threadIdx.x = {0, ..., blockDim.x-1} * Execute batched norms calculation * Function arguments * --- norms: (pointer to global memory): * output array of norms, one per matrix in the stack * --- offsets: (pointer to global memory): * array of offsets, indicating where each block starts in the "mat" buffer * --- nelems: (pointer to global memory): * array of integers, indicating the number of elements in each matrix/block * --- mat (pointer to global memory): * arrays containing the matrices for which norms are calculated * Algorithm specificities: * --- warp level primitives are used to reduce within a warp/wavefront, and * shared memory is used if more than one warp/wavefront is detected */ #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "acc_utils.h" template __global__ void calculate_norms_d( float* __restrict__ norms, const int* __restrict__ offsets, const int* __restrict__ nelems, const double* __restrict__ mat) { __shared__ double buf[(blocksz + warpsz - 1) / warpsz]; double d, sum = 0.0; /* Get the offset in the stack that this thread block should handle */ int blkoffset = offsets[blockIdx.x]; /* Get the number of elements in this matrix */ int nelem = nelems[blockIdx.x]; /* Loop over nelem matrix elements for this block */ for (int i = threadIdx.x; i < nelem; i += blockDim.x) { /* Load matrix elements, reduce in register */ d = mat[blkoffset + i]; sum += d * d; } __syncthreads(); /* reduce in warp to one value using warp level primitives */ #if defined(__CUDA) unsigned mask = 0xffffffff; for (int offset = warpsz / 2; offset > 0; offset /= 2) { sum += __shfl_down_sync(mask, sum, offset); } #elif defined(__HIP) for (int offset = warpsz / 2; offset > 0; offset /= 2) { sum += __shfl_down(sum, offset); } #endif /* reduce between warps if needed */ if (blocksz > warpsz) { if (threadIdx.x % warpsz == 0) { int warpid = threadIdx.x / warpsz; buf[warpid] = sum; } __syncthreads(); if (threadIdx.x == 0) { for (int i = 1; i < blocksz / warpsz; ++i) { sum += buf[i]; } } } if (threadIdx.x == 0) { /* write out this stack's dot product */ norms[blockIdx.x] = sum; } } extern "C" int c_calculate_norms( const double* mat, int nblks, const int* offsets, const int* nelems, float* norms, void* stream_ptr) { int warp_size = acc_get_gpu_warp_size(); dim3 grid(nblks); dim3 block(warp_size); ACC_DRV(stream) stream = *((ACC_DRV(stream)*)stream_ptr); /* block size may be a multiple of warp_size as well */ if (warp_size == 64) { calculate_norms_d<64, 64><<>>(norms, offsets, nelems, mat); } else if (warp_size == 32) { calculate_norms_d<32, 32><<>>(norms, offsets, nelems, mat); } else { fprintf(stderr, "Found warp size other than 64 or 32, aborting..\n"); return -1; } return 0; } dbcsr-2.8.0/src/acc/dbcsr_acc_device.F000066400000000000000000000077441472627742600175210ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_device #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT #endif #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_level IMPLICIT NONE PUBLIC :: dbcsr_acc_get_ndevices, dbcsr_acc_set_active_device, dbcsr_acc_clear_errors PUBLIC :: acc_device_synchronize PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_device' #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_get_ndevices_cu(n_devices) RESULT(istat) & BIND(C, name="c_dbcsr_acc_get_ndevices") IMPORT INTEGER(KIND=C_INT), INTENT(OUT) :: n_devices INTEGER(KIND=C_INT) :: istat END FUNCTION acc_get_ndevices_cu FUNCTION acc_set_active_device_cu(device_id) RESULT(istat) & BIND(C, name="c_dbcsr_acc_set_active_device") IMPORT INTEGER(KIND=C_INT), INTENT(IN), VALUE :: device_id INTEGER(KIND=C_INT) :: istat END FUNCTION acc_set_active_device_cu FUNCTION acc_device_synchronize_cu() RESULT(istat) & BIND(C, name="c_dbcsr_acc_device_synchronize") IMPORT INTEGER(KIND=C_INT) :: istat END FUNCTION acc_device_synchronize_cu SUBROUTINE acc_clear_errors_cu() & BIND(C, name="c_dbcsr_acc_clear_errors") END SUBROUTINE acc_clear_errors_cu END INTERFACE #endif CONTAINS FUNCTION dbcsr_acc_get_ndevices() RESULT(n) !! Get number of accelerator devices INTEGER :: n !! number of accelerator devices #if defined (__DBCSR_ACC) INTEGER :: istat #endif n = 0 #if defined (__DBCSR_ACC) istat = acc_get_ndevices_cu(n) IF (istat /= 0) & DBCSR_ABORT("dbcsr_acc_get_ndevices: failed") #endif END FUNCTION dbcsr_acc_get_ndevices SUBROUTINE dbcsr_acc_set_active_device(device_id) !! Set active accelerator device INTEGER :: device_id #if defined (__DBCSR_ACC) INTEGER :: istat !$ IF (0 == omp_get_level()) THEN istat = 0 !$OMP PARALLEL DEFAULT(NONE) SHARED(device_id) REDUCTION(MAX:istat) istat = acc_set_active_device_cu(device_id) !$OMP END PARALLEL !$ ELSE istat = acc_set_active_device_cu(device_id) !$ END IF IF (istat /= 0) & DBCSR_ABORT("dbcsr_acc_set_active_device: failed") #else MARK_USED(device_id) DBCSR_ABORT("__DBCSR_ACC not compiled in") #endif END SUBROUTINE dbcsr_acc_set_active_device SUBROUTINE dbcsr_acc_clear_errors() !! Clear GPU errors #if defined (__DBCSR_ACC) CALL acc_clear_errors_cu() #else DBCSR_ABORT("__DBCSR_ACC not compiled in") #endif END SUBROUTINE dbcsr_acc_clear_errors SUBROUTINE acc_device_synchronize() !! Fortran-wrapper for waiting for work on all streams to complete #if defined (__DBCSR_ACC) INTEGER :: istat istat = acc_device_synchronize_cu() IF (istat /= 0) & DBCSR_ABORT("acc_device_synchronize failed") #else DBCSR_ABORT("__DBCSR_ACC not compiled in") #endif END SUBROUTINE acc_device_synchronize END MODULE dbcsr_acc_device dbcsr-2.8.0/src/acc/dbcsr_acc_devmem.F000066400000000000000000000514321472627742600175300ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_devmem !! Accelerator support #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT, C_SIZE_T, C_PTR, C_LOC, C_NULL_PTR, C_ASSOCIATED #endif USE dbcsr_kinds, ONLY: int_4, & int_4_size, & int_8, & int_8_size, & real_4, & real_4_size, & real_8, & real_8_size USE dbcsr_acc_stream, ONLY: acc_stream_associated, & acc_stream_cptr, & acc_stream_synchronize, & acc_stream_type USE dbcsr_acc_device, ONLY: dbcsr_acc_set_active_device USE dbcsr_config, ONLY: get_accdrv_active_device_id #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: acc_devmem_type PUBLIC :: acc_devmem_allocate_bytes, acc_devmem_deallocate PUBLIC :: acc_devmem_setzero_bytes PUBLIC :: acc_devmem_allocated PUBLIC :: acc_devmem_dev2host, acc_devmem_host2dev PUBLIC :: acc_devmem_size_in_bytes PUBLIC :: acc_devmem_ensure_size_bytes PUBLIC :: acc_devmem_cptr PUBLIC :: acc_devmem_set_cptr PUBLIC :: acc_devmem_info INTERFACE acc_devmem_dev2host MODULE PROCEDURE dev2host_i4_1D MODULE PROCEDURE dev2host_i8_1D MODULE PROCEDURE dev2host_r4_1D MODULE PROCEDURE dev2host_r8_1D MODULE PROCEDURE dev2host_c4_1D MODULE PROCEDURE dev2host_c8_1D END INTERFACE acc_devmem_dev2host INTERFACE acc_devmem_host2dev MODULE PROCEDURE host2dev_i4_1D MODULE PROCEDURE host2dev_i8_1D MODULE PROCEDURE host2dev_r4_1D MODULE PROCEDURE host2dev_r8_1D MODULE PROCEDURE host2dev_c4_1D MODULE PROCEDURE host2dev_c8_1D MODULE PROCEDURE host2dev_i4_2D MODULE PROCEDURE host2dev_i8_2D MODULE PROCEDURE host2dev_r4_2D MODULE PROCEDURE host2dev_r8_2D MODULE PROCEDURE host2dev_c4_2D MODULE PROCEDURE host2dev_c8_2D END INTERFACE acc_devmem_host2dev TYPE acc_devmem_type PRIVATE INTEGER :: size_in_bytes = -1 #if defined (__DBCSR_ACC) TYPE(C_PTR) :: cptr = C_NULL_PTR #endif END TYPE acc_devmem_type #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_dev_mem_info(free, avail) RESULT(istat) BIND(C, name="c_dbcsr_acc_dev_mem_info") IMPORT INTEGER(KIND=C_SIZE_T), INTENT(OUT) :: free, avail INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_dev_mem_info END INTERFACE INTERFACE FUNCTION acc_interface_dev_mem_alloc(mem, n) RESULT(istat) BIND(C, name="c_dbcsr_acc_dev_mem_allocate") IMPORT TYPE(C_PTR) :: mem INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: n INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_dev_mem_alloc END INTERFACE INTERFACE FUNCTION acc_interface_dev_mem_dealloc(mem) RESULT(istat) BIND(C, name="c_dbcsr_acc_dev_mem_deallocate") IMPORT TYPE(C_PTR), VALUE :: mem INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_dev_mem_dealloc END INTERFACE INTERFACE FUNCTION acc_interface_dev_mem_set_ptr(mem, other, lb) RESULT(istat) BIND(C, name="c_dbcsr_acc_dev_mem_set_ptr") IMPORT TYPE(C_PTR) :: mem TYPE(C_PTR), VALUE :: other INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: lb INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_dev_mem_set_ptr END INTERFACE INTERFACE FUNCTION acc_interface_memzero(this, offset, length, stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_memset_zero") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: this INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: offset, length TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_memzero END INTERFACE INTERFACE FUNCTION acc_interface_memcpy_h2d(host, dev, count, stream_ptr) RESULT(istat) & BIND(C, name="c_dbcsr_acc_memcpy_h2d") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: host TYPE(C_PTR), VALUE :: dev INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: count TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_memcpy_h2d END INTERFACE INTERFACE FUNCTION acc_interface_memcpy_d2h(dev, host, count, stream_ptr) RESULT(istat) & BIND(C, name="c_dbcsr_acc_memcpy_d2h") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: dev TYPE(C_PTR), VALUE :: host INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: count TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_memcpy_d2h END INTERFACE INTERFACE FUNCTION acc_interface_memcpy_d2d(dev_src, dev_dst, count, stream_ptr) RESULT(istat) & BIND(C, name="c_dbcsr_acc_memcpy_d2d") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: dev_src TYPE(C_PTR), VALUE :: dev_dst INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: count TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_memcpy_d2d END INTERFACE #endif CONTAINS SUBROUTINE acc_devmem_ensure_size_bytes(this, stream, requested_size_in_bytes, nocopy, zero_pad) !! Ensures that given devmem has at least the requested size. TYPE(acc_devmem_type), & INTENT(INOUT) :: this !! device memory TYPE(acc_stream_type), INTENT(IN) :: stream !! on which zeroing and memcopying is performed INTEGER, INTENT(IN) :: requested_size_in_bytes !! requested size in bytes LOGICAL, INTENT(IN), OPTIONAL :: nocopy, zero_pad !! if after growin old content should NOT be copied over. Default: false. !! if after growing the new memory should be zeroed. Default: false. #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(stream) MARK_USED(requested_size_in_bytes) MARK_USED(nocopy) MARK_USED(zero_pad) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else LOGICAL :: my_nocopy, my_zero_pad TYPE(C_PTR) :: old_cptr, new_cptr, stream_cptr INTEGER :: new_size, old_size, istat IF (this%size_in_bytes < 0) & DBCSR_ABORT("acc_devmem_ensure_size_bytes: not allocated") IF (.NOT. acc_stream_associated(stream)) & DBCSR_ABORT("acc_devmem_ensure_size_bytes: stream not associated") IF (this%size_in_bytes < requested_size_in_bytes) THEN !WRITE (*,*) "acc_devmem_ensure_size_bytes: growing dev_mem to: ", data_size CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) new_size = requested_size_in_bytes old_size = this%size_in_bytes old_cptr = this%cptr new_cptr = C_NULL_PTR istat = acc_interface_dev_mem_alloc(new_cptr, INT(new_size, KIND=C_SIZE_T)) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_ensure_size_bytes: alloc failed") this%cptr = new_cptr this%size_in_bytes = requested_size_in_bytes my_zero_pad = .FALSE. IF (PRESENT(zero_pad)) my_zero_pad = zero_pad IF (my_zero_pad) & CALL acc_devmem_setzero_bytes(this, first_byte=old_size + 1, stream=stream) my_nocopy = .FALSE. IF (PRESENT(nocopy)) my_nocopy = nocopy IF (.NOT. my_nocopy) THEN stream_cptr = acc_stream_cptr(stream) istat = acc_interface_memcpy_d2d(old_cptr, new_cptr, INT(old_size, KIND=C_SIZE_T), stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_ensure_size_bytes: memcpy failed") END IF CALL acc_stream_synchronize(stream) istat = acc_interface_dev_mem_dealloc(old_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_ensure_size_bytes: dealloc failed") END IF #endif END SUBROUTINE acc_devmem_ensure_size_bytes FUNCTION acc_devmem_allocated(this) RESULT(res) !! Returns a logical, which indicates if the given devmem is allocated. TYPE(acc_devmem_type), INTENT(IN) :: this LOGICAL :: res !! true if device memory is allocated, false otherwise #if defined (__DBCSR_ACC) DBCSR_ASSERT(C_ASSOCIATED(this%cptr) .OR. this%size_in_bytes <= 0) #endif res = this%size_in_bytes >= 0 END FUNCTION acc_devmem_allocated FUNCTION acc_devmem_size_in_bytes(this) RESULT(res) !! Returns size of given devmem in terms of item count (not bytes!) TYPE(acc_devmem_type), INTENT(IN) :: this INTEGER :: res !! size of device memory (item count) IF (this%size_in_bytes < 0) & DBCSR_ABORT("acc_devmem_len: not allocated") res = this%size_in_bytes END FUNCTION acc_devmem_size_in_bytes #if ! defined (__DBCSR_ACC) FUNCTION acc_devmem_cptr(this) RESULT(res) !! Returns C-pointer to data of given devmem. INTEGER, INTENT(IN) :: this !! device memory LOGICAL :: res !! false (accelerator support is not enabled) MARK_USED(this) res = .FALSE. END FUNCTION acc_devmem_cptr #else FUNCTION acc_devmem_cptr(this) RESULT(res) !! Returns C-pointer to data of given devmem. TYPE(acc_devmem_type), INTENT(IN) :: this TYPE(C_PTR) :: res !! C-pointer to data of given devmem IF (this%size_in_bytes < 0) & DBCSR_ABORT("acc_devmem_cptr: not allocated") res = this%cptr END FUNCTION acc_devmem_cptr #endif SUBROUTINE acc_devmem_set_cptr(this, pointee, size_in_bytes, lb_in_bytes) !! Allocates a given devmem. TYPE(acc_devmem_type), INTENT(INOUT) :: this TYPE(acc_devmem_type), INTENT(IN) :: pointee INTEGER, INTENT(IN) :: size_in_bytes, lb_in_bytes #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(pointee) MARK_USED(size_in_bytes) MARK_USED(lb_in_bytes) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (this%size_in_bytes >= 0) & DBCSR_ABORT("acc_devmem_set_cptr: already allocated") IF (pointee%size_in_bytes < 0 .AND. size_in_bytes > 0) & DBCSR_ABORT("acc_devmem_set_cptr: out-of-bounds") IF (size_in_bytes > 0) THEN IF ((lb_in_bytes + size_in_bytes) .GT. pointee%size_in_bytes) & DBCSR_ABORT("acc_devmem_set_cptr: out-of-bounds") this%size_in_bytes = size_in_bytes istat = acc_interface_dev_mem_set_ptr(this%cptr, pointee%cptr, INT(lb_in_bytes, KIND=C_SIZE_T)) ELSE ! Empty buffers this%size_in_bytes = pointee%size_in_bytes this%cptr = pointee%cptr END IF #endif END SUBROUTINE acc_devmem_set_cptr SUBROUTINE acc_devmem_info(free, total) INTEGER(KIND=int_8), INTENT(OUT) :: free, total #if defined(__DBCSR_ACC) INTEGER(KIND=C_INT) :: istat INTEGER(KIND=C_SIZE_T) :: free_c, total_c CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_dev_mem_info(free_c, total_c) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_info: failed") free = free_c total = total_c #else free = 0 total = 0 #endif END SUBROUTINE acc_devmem_info SUBROUTINE acc_devmem_allocate_bytes(this, size_in_bytes) !! Allocates a given devmem. TYPE(acc_devmem_type), INTENT(INOUT) :: this INTEGER, INTENT(IN) :: size_in_bytes #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(size_in_bytes) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (this%size_in_bytes >= 0) & DBCSR_ABORT("acc_devmem_alloc: already allocated") this%size_in_bytes = size_in_bytes IF (size_in_bytes > 0) THEN CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_dev_mem_alloc(this%cptr, INT(this%size_in_bytes, KIND=C_SIZE_T)) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_allocate: failed") END IF #endif END SUBROUTINE acc_devmem_allocate_bytes SUBROUTINE acc_devmem_deallocate(this) !! Deallocates a given devmem. TYPE(acc_devmem_type), INTENT(INOUT) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (this%size_in_bytes < 0) & DBCSR_ABORT("acc_devmem_deallocate: double free") IF (this%size_in_bytes > 0) THEN CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_dev_mem_dealloc(this%cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_deallocate: failed") END IF this%size_in_bytes = -1 #endif END SUBROUTINE acc_devmem_deallocate SUBROUTINE acc_devmem_setzero_bytes(this, first_byte, last_byte, stream) !! Sets entries in given devmem to zero, asynchronously. TYPE(acc_devmem_type), INTENT(INOUT) :: this INTEGER, INTENT(IN), OPTIONAL :: first_byte, last_byte !! begin of region to zero, defaults to 1 if not given. !! end of region to zero, defaults to size if not given. TYPE(acc_stream_type), INTENT(IN) :: stream !! stream on which zeroing is performed. #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(first_byte) MARK_USED(last_byte) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat INTEGER(KIND=C_SIZE_T) :: length, offset TYPE(C_PTR) :: stream_cptr offset = 0 length = this%size_in_bytes IF (PRESENT(first_byte)) THEN offset = first_byte - 1 length = length - offset END IF IF (PRESENT(last_byte)) THEN length = last_byte IF (PRESENT(first_byte)) length = length - first_byte END IF stream_cptr = acc_stream_cptr(stream) IF (length > 0) THEN CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_memzero(this%cptr, offset, length, stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_setzero: failed") END IF #endif END SUBROUTINE acc_devmem_setzero_bytes #if defined (__DBCSR_ACC) SUBROUTINE host2dev_raw(this, hostmem_cptr, n_bytes, stream) !! Helper-routine performing actuall host2dev transfers. TYPE(acc_devmem_type), INTENT(IN) :: this TYPE(C_PTR) :: hostmem_cptr INTEGER, INTENT(IN) :: n_bytes TYPE(acc_stream_type), INTENT(IN) :: stream !! stream used for memory transfer INTEGER :: istat TYPE(C_PTR) :: stream_cptr IF (this%size_in_bytes < n_bytes) & DBCSR_ABORT("acc_devmem_host2dev: devmem too small") stream_cptr = acc_stream_cptr(stream) IF (n_bytes > 0) THEN CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_memcpy_h2d(hostmem_cptr, this%cptr, & INT(n_bytes, KIND=C_SIZE_T), stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_host2dev: failed") END IF END SUBROUTINE host2dev_raw #endif #if defined (__DBCSR_ACC) SUBROUTINE dev2host_raw(this, hostmem_cptr, n_bytes, stream) !! Helper-routine performing actual dev2host transfers. TYPE(acc_devmem_type), INTENT(IN) :: this TYPE(C_PTR) :: hostmem_cptr INTEGER, INTENT(IN) :: n_bytes TYPE(acc_stream_type), INTENT(IN) :: stream INTEGER :: istat TYPE(C_PTR) :: stream_cptr IF (.NOT. acc_devmem_allocated(this)) RETURN IF (this%size_in_bytes < n_bytes) & DBCSR_ABORT("acc_devmem_dev2host: this too small") stream_cptr = acc_stream_cptr(stream) IF (n_bytes > 0) THEN CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_memcpy_d2h(this%cptr, hostmem_cptr, & INT(n_bytes, KIND=C_SIZE_T), stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_devmem_dev2host: failed") END IF END SUBROUTINE dev2host_raw #endif #:set instances = [ ('i4', 'int_4_size', 'INTEGER(kind=int_4)'), & ('i8', 'int_8_size', 'INTEGER(kind=int_8)'), & ('r4', 'real_4_size', 'REAL(kind=real_4)'), & ('r8', 'real_8_size', 'REAL(kind=real_8)'), & ('c4', '2*real_4_size', 'COMPLEX(kind=real_4)'), & ('c8', '2*real_8_size', 'COMPLEX(kind=real_8)') ] #:for nametype, size, type in instances SUBROUTINE host2dev_${nametype}$_1D(this, hostmem, stream) !! Transfers 1D fortran-array from host to GPU devmem. TYPE(acc_devmem_type), INTENT(IN) :: this ${type}$, DIMENSION(:), POINTER :: hostmem TYPE(acc_stream_type), INTENT(IN) :: stream #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(hostmem) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else CALL host2dev_raw(this, C_LOC(hostmem(1)), ${size}$*SIZE(hostmem), stream) #endif END SUBROUTINE host2dev_${nametype}$_1D SUBROUTINE host2dev_${nametype}$_2D(this, hostmem, stream) !! Transfers 2D fortran-array from host to GPU devmem. TYPE(acc_devmem_type), INTENT(IN) :: this ${type}$, DIMENSION(:, :), POINTER :: hostmem TYPE(acc_stream_type), INTENT(IN) :: stream #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(hostmem) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else CALL host2dev_raw(this, C_LOC(hostmem(1, 1)), ${size}$*SIZE(hostmem), stream) #endif END SUBROUTINE host2dev_${nametype}$_2D SUBROUTINE dev2host_${nametype}$_1D(this, hostmem, stream) !! Transfers GPU devmem to 1D fortran-array. TYPE(acc_devmem_type), INTENT(IN) :: this ${type}$, DIMENSION(:), POINTER :: hostmem TYPE(acc_stream_type), INTENT(IN) :: stream #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(hostmem) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else CALL dev2host_raw(this, C_LOC(hostmem(1)), ${size}$*SIZE(hostmem), stream) #endif END SUBROUTINE dev2host_${nametype}$_1D #:endfor END MODULE dbcsr_acc_devmem dbcsr-2.8.0/src/acc/dbcsr_acc_event.F000066400000000000000000000212171472627742600173720ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_event !! Accelerator support #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT, C_NULL_PTR, C_PTR, C_ASSOCIATED, C_NULL_PTR #endif USE dbcsr_acc_stream, ONLY: acc_stream_cptr, & acc_stream_type USE dbcsr_acc_device, ONLY: dbcsr_acc_set_active_device USE dbcsr_config, ONLY: get_accdrv_active_device_id #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_event' PUBLIC :: acc_event_type PUBLIC :: acc_event_create, acc_event_destroy PUBLIC :: acc_event_record, acc_event_query PUBLIC :: acc_stream_wait_event, acc_event_synchronize TYPE acc_event_type PRIVATE #if defined (__DBCSR_ACC) TYPE(C_PTR) :: cptr = C_NULL_PTR #else INTEGER :: dummy = 1 #endif END TYPE acc_event_type #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_event_create(event_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_event_create") IMPORT TYPE(C_PTR) :: event_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_event_create END INTERFACE INTERFACE FUNCTION acc_interface_event_destroy(event_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_event_destroy") IMPORT TYPE(C_PTR), VALUE :: event_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_event_destroy END INTERFACE INTERFACE FUNCTION acc_interface_event_query(event_ptr, has_occurred) RESULT(istat) BIND(C, name="c_dbcsr_acc_event_query") IMPORT TYPE(C_PTR), VALUE :: event_ptr INTEGER(KIND=C_INT) :: has_occurred, istat END FUNCTION acc_interface_event_query END INTERFACE INTERFACE FUNCTION acc_interface_event_record(event_ptr, stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_event_record") IMPORT TYPE(C_PTR), VALUE :: event_ptr, stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_event_record END INTERFACE INTERFACE FUNCTION acc_interface_stream_wait_event(stream_ptr, event_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_stream_wait_event") IMPORT TYPE(C_PTR), VALUE :: stream_ptr, event_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_stream_wait_event END INTERFACE INTERFACE FUNCTION acc_interface_event_synchronize(event_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_event_synchronize") IMPORT TYPE(C_PTR), VALUE :: event_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_event_synchronize END INTERFACE #endif CONTAINS SUBROUTINE acc_stream_wait_event(stream, event) !! Fortran-wrapper for making a GPU compute stream wait on an event. !! Because of fortran circular dependency restriction this can not go into acc_stream.F TYPE(acc_stream_type), INTENT(IN) :: stream TYPE(acc_event_type), INTENT(IN) :: event #if ! defined (__DBCSR_ACC) MARK_USED(stream) MARK_USED(event) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat TYPE(C_PTR) :: stream_cptr stream_cptr = acc_stream_cptr(stream) IF (.NOT. C_ASSOCIATED(event%cptr)) & DBCSR_ABORT("acc_stream_wait_event: event not allocated") IF (.NOT. C_ASSOCIATED(stream_cptr)) & DBCSR_ABORT("acc_stream_wait_event: stream not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_stream_wait_event(stream_cptr, event%cptr) IF (istat /= 0) & DBCSR_ABORT("acc_stream_wait_event failed") #endif END SUBROUTINE acc_stream_wait_event SUBROUTINE acc_event_record(this, stream) !! Fortran-wrapper for recording a CUDA/HIP event. TYPE(acc_event_type), INTENT(IN) :: this TYPE(acc_stream_type), INTENT(IN) :: stream #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat TYPE(C_PTR) :: stream_cptr stream_cptr = acc_stream_cptr(stream) IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_record: event not allocated") IF (.NOT. C_ASSOCIATED(stream_cptr)) & DBCSR_ABORT("acc_event_record: stream not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_event_record(this%cptr, stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_event_record failed") #endif END SUBROUTINE acc_event_record SUBROUTINE acc_event_create(this) !! Fortran-wrapper for creation of a CUDA/HIP event. TYPE(acc_event_type), & INTENT(INOUT) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_create: already allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_event_create(this%cptr) IF (istat /= 0 .OR. .NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_create: failed") #endif END SUBROUTINE acc_event_create SUBROUTINE acc_event_destroy(this) !! Fortran-wrapper for destruction of a CUDA/HIP event. TYPE(acc_event_type), & INTENT(INOUT) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_destroy: event not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_event_destroy(this%cptr) IF (istat /= 0) & DBCSR_ABORT("acc_event_destroy failed") this%cptr = C_NULL_PTR #endif END SUBROUTINE acc_event_destroy FUNCTION acc_event_query(this) RESULT(res) !! Fortran-wrapper for querying a CUDA/HIP event's status. TYPE(acc_event_type), INTENT(IN) :: this LOGICAL :: res !! true if event has occurred, false otherwise #if ! defined (__DBCSR_ACC) res = .FALSE. MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat, has_occurred IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_query: event not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_event_query(this%cptr, has_occurred) IF (istat /= 0) & DBCSR_ABORT("acc_event_query failed") res = (has_occurred == 1) #endif END FUNCTION acc_event_query SUBROUTINE acc_event_synchronize(this) !! Fortran-wrapper for waiting for the completion of a HIP/CUDA event. TYPE(acc_event_type), INTENT(IN) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_event_synchronize: event not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_event_synchronize(this%cptr) IF (istat < 0) & DBCSR_ABORT("acc_event_synchronize failed") #endif END SUBROUTINE acc_event_synchronize END MODULE dbcsr_acc_event dbcsr-2.8.0/src/acc/dbcsr_acc_hostmem.F000066400000000000000000000224611472627742600177270ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_hostmem !! Accelerator support #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT, C_SIZE_T, C_PTR, C_LOC, C_F_POINTER #endif USE dbcsr_kinds, ONLY: int_4, & int_4_size, & int_8, & int_8_size, & real_4, & real_4_size, & real_8, & real_8_size USE dbcsr_acc_stream, ONLY: acc_stream_associated, & acc_stream_cptr, & acc_stream_type USE dbcsr_acc_device, ONLY: dbcsr_acc_set_active_device USE dbcsr_config, ONLY: get_accdrv_active_device_id #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_hostmem' LOGICAL, PARAMETER :: careful_mod = .TRUE. PUBLIC :: acc_hostmem_allocate, acc_hostmem_deallocate INTERFACE acc_hostmem_allocate MODULE PROCEDURE acc_hostmem_alloc_i4, acc_hostmem_alloc_i8 MODULE PROCEDURE acc_hostmem_alloc_r4, acc_hostmem_alloc_r8 MODULE PROCEDURE acc_hostmem_alloc_c4, acc_hostmem_alloc_c8 MODULE PROCEDURE acc_hostmem_alloc_i4_2D, acc_hostmem_alloc_i8_2D MODULE PROCEDURE acc_hostmem_alloc_r4_2D, acc_hostmem_alloc_r8_2D MODULE PROCEDURE acc_hostmem_alloc_c4_2D, acc_hostmem_alloc_c8_2D END INTERFACE INTERFACE acc_hostmem_deallocate MODULE PROCEDURE acc_hostmem_dealloc_i4, acc_hostmem_dealloc_i8 MODULE PROCEDURE acc_hostmem_dealloc_r4, acc_hostmem_dealloc_r8 MODULE PROCEDURE acc_hostmem_dealloc_c4, acc_hostmem_dealloc_c8 MODULE PROCEDURE acc_hostmem_dealloc_i4_2D, acc_hostmem_dealloc_i8_2D MODULE PROCEDURE acc_hostmem_dealloc_r4_2D, acc_hostmem_dealloc_r8_2D MODULE PROCEDURE acc_hostmem_dealloc_c4_2D, acc_hostmem_dealloc_c8_2D END INTERFACE #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_host_mem_alloc(mem, n, stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_host_mem_allocate") IMPORT TYPE(C_PTR) :: mem INTEGER(KIND=C_SIZE_T), INTENT(IN), & VALUE :: n TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_host_mem_alloc END INTERFACE INTERFACE FUNCTION acc_interface_host_mem_dealloc(mem, stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_host_mem_deallocate") IMPORT TYPE(C_PTR), VALUE :: mem, stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_host_mem_dealloc END INTERFACE #endif CONTAINS #if defined (__DBCSR_ACC) SUBROUTINE acc_hostmem_alloc_raw(host_mem_c_ptr, n_bytes, stream) !! Helper-routine performing allocation of host-pinned GPU memory. TYPE(C_PTR), INTENT(OUT) :: host_mem_c_ptr !! pointer to allocated memory INTEGER(KIND=C_SIZE_T), INTENT(IN) :: n_bytes !! number of bytes to allocate TYPE(acc_stream_type), INTENT(IN) :: stream INTEGER :: istat TYPE(C_PTR) :: stream_cptr IF (.NOT. acc_stream_associated(stream)) & DBCSR_ABORT("acc_hostmem_alloc_raw: stream not associated") stream_cptr = acc_stream_cptr(stream) CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_host_mem_alloc(host_mem_c_ptr, n_bytes, stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_hostmem_alloc_raw: Could not allocate host pinned memory") END SUBROUTINE acc_hostmem_alloc_raw #endif #if defined (__DBCSR_ACC) SUBROUTINE acc_hostmem_dealloc_raw(host_mem_c_ptr, stream) TYPE(C_PTR), INTENT(IN) :: host_mem_c_ptr TYPE(acc_stream_type), INTENT(IN) :: stream INTEGER :: istat TYPE(C_PTR) :: stream_cptr ! Workaround for a segmentation fault on ORNL's Summit !$OMP CRITICAL IF (.NOT. acc_stream_associated(stream)) & DBCSR_ABORT("acc_hostmem_dealloc_raw: stream not associated") stream_cptr = acc_stream_cptr(stream) CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_host_mem_dealloc(host_mem_c_ptr, stream_cptr) IF (istat /= 0) & DBCSR_ABORT("acc_hostmem_dealloc_raw: Could not deallocate host pinned memory") !$OMP END CRITICAL END SUBROUTINE acc_hostmem_dealloc_raw #endif #:set instances = [ & ('i4', 'int_4_size', 'INTEGER(kind=int_4)'), & ('i8', 'int_8_size', 'INTEGER(kind=int_8)'), & ('r4', 'real_4_size', 'REAL(kind=real_4)'), & ('r8', 'real_8_size', 'REAL(kind=real_8)'), & ('c4', '2*real_4_size', 'COMPLEX(kind=real_4)'), & ('c8', '2*real_8_size', 'COMPLEX(kind=real_8)') ] #:for nametype, size, type in instances SUBROUTINE acc_hostmem_alloc_${nametype}$ (host_mem, n, stream) !! Allocates 1D fortan-array as GPU host-pinned memory. ${type}$, DIMENSION(:), POINTER :: host_mem !! pointer to array INTEGER, INTENT(IN) :: n !! size given in terms of item-count (not bytes!) TYPE(acc_stream_type), INTENT(IN) :: stream #if defined (__DBCSR_ACC) TYPE(C_PTR) :: host_mem_c_ptr INTEGER(KIND=C_SIZE_T) :: n_bytes n_bytes = INT(${size}$, KIND=C_SIZE_T)* & INT(MAX(1, n), KIND=C_SIZE_T) CALL acc_hostmem_alloc_raw(host_mem_c_ptr, n_bytes, stream) CALL C_F_POINTER(host_mem_c_ptr, host_mem, (/MAX(1, n)/)) #else MARK_USED(host_mem) MARK_USED(n) MARK_USED(stream) DBCSR_ABORT("acc_hostmem_alloc_${nametype}$: ACC not compiled in.") #endif END SUBROUTINE acc_hostmem_alloc_${nametype}$ SUBROUTINE acc_hostmem_alloc_${nametype}$_2D(host_mem, n1, n2, stream) !! Allocates 2D fortan-array as GPU host-pinned memory. ${type}$, DIMENSION(:, :), POINTER :: host_mem !! pointer to array INTEGER, INTENT(IN) :: n1, n2 !! sizes given in terms of item-count (not bytes!) !! sizes given in terms of item-count (not bytes!) TYPE(acc_stream_type), INTENT(IN) :: stream #if defined (__DBCSR_ACC) TYPE(C_PTR) :: host_mem_c_ptr INTEGER(KIND=C_SIZE_T) :: n_bytes n_bytes = INT(${size}$, KIND=C_SIZE_T)* & INT(MAX(1, n1), KIND=C_SIZE_T)*INT(MAX(1, n2), KIND=C_SIZE_T) CALL acc_hostmem_alloc_raw(host_mem_c_ptr, n_bytes, stream) CALL C_F_POINTER(host_mem_c_ptr, host_mem, (/MAX(1, n1), MAX(1, n2)/)) #else MARK_USED(host_mem) MARK_USED(n1) MARK_USED(n2) MARK_USED(stream) DBCSR_ABORT("acc_hostmem_alloc_${nametype}$_2D: ACC not compiled in.") #endif END SUBROUTINE acc_hostmem_alloc_${nametype}$_2D SUBROUTINE acc_hostmem_dealloc_${nametype}$ (host_mem, stream) !! Deallocates a 1D fortan-array, which is GPU host-pinned memory. ${type}$, DIMENSION(:), POINTER :: host_mem !! pointer to array TYPE(acc_stream_type), INTENT(IN) :: stream IF (SIZE(host_mem) == 0) RETURN #if defined (__DBCSR_ACC) CALL acc_hostmem_dealloc_raw(C_LOC(host_mem(1)), stream) #else MARK_USED(host_mem) MARK_USED(stream) DBCSR_ABORT("acc_hostmem_dealloc_${nametype}$: ACC not compiled in.") #endif END SUBROUTINE acc_hostmem_dealloc_${nametype}$ SUBROUTINE acc_hostmem_dealloc_${nametype}$_2D(host_mem, stream) !! Deallocates a 2D fortan-array, which is GPU host-pinned memory. ${type}$, DIMENSION(:, :), POINTER :: host_mem !! pointer to array TYPE(acc_stream_type), INTENT(IN) :: stream IF (SIZE(host_mem) == 0) RETURN #if defined (__DBCSR_ACC) CALL acc_hostmem_dealloc_raw(C_LOC(host_mem(1, 1)), stream) #else MARK_USED(host_mem) MARK_USED(stream) DBCSR_ABORT("acc_hostmem_dealloc_${nametype}$: ACC not compiled in.") #endif END SUBROUTINE acc_hostmem_dealloc_${nametype}$_2D #:endfor END MODULE dbcsr_acc_hostmem dbcsr-2.8.0/src/acc/dbcsr_acc_init.F000066400000000000000000000053011472627742600172100ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_init !! Accelerator support #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT, C_CHAR, C_PTR, C_NULL_PTR, C_NULL_CHAR, C_ASSOCIATED #endif USE dbcsr_acc_device, ONLY: dbcsr_acc_set_active_device USE dbcsr_config, ONLY: get_accdrv_active_device_id #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_init' PUBLIC :: acc_init, acc_finalize #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_drv_init() RESULT(istat) BIND(C, name="c_dbcsr_acc_init") IMPORT INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_drv_init END INTERFACE INTERFACE FUNCTION acc_interface_drv_finalize() RESULT(istat) BIND(C, name="c_dbcsr_acc_finalize") IMPORT INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_drv_finalize END INTERFACE #endif CONTAINS SUBROUTINE acc_init() #if ! defined (__DBCSR_ACC) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat ! Set active device first CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) !$OMP PARALLEL DEFAULT(NONE) PRIVATE(istat) !$OMP MASTER istat = acc_interface_drv_init() IF (istat /= 0) & DBCSR_ABORT("acc_init failed") !$OMP END MASTER !$OMP END PARALLEL #endif END SUBROUTINE acc_init SUBROUTINE acc_finalize() #if ! defined (__DBCSR_ACC) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat !$OMP PARALLEL DEFAULT(NONE) PRIVATE(istat) !$OMP MASTER istat = acc_interface_drv_finalize() IF (istat /= 0) & DBCSR_ABORT("acc_finalize failed") !$OMP END MASTER !$OMP END PARALLEL #endif END SUBROUTINE acc_finalize END MODULE dbcsr_acc_init dbcsr-2.8.0/src/acc/dbcsr_acc_stream.F000066400000000000000000000172301472627742600175440ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_stream !! Accelerator support #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT, C_CHAR, C_PTR, C_NULL_PTR, C_NULL_CHAR, C_ASSOCIATED #endif USE dbcsr_acc_device, ONLY: dbcsr_acc_set_active_device USE dbcsr_config, ONLY: get_accdrv_active_device_id #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_stream' PUBLIC :: acc_stream_type PUBLIC :: acc_stream_create, acc_stream_destroy PUBLIC :: acc_stream_synchronize PUBLIC :: acc_stream_priority_range PUBLIC :: acc_stream_equal, acc_stream_associated PUBLIC :: acc_stream_cptr TYPE acc_stream_type PRIVATE #if defined (__DBCSR_ACC) TYPE(C_PTR) :: cptr = C_NULL_PTR #else INTEGER :: dummy = 1 #endif END TYPE acc_stream_type #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_stream_create(stream_ptr, name, priority) RESULT(istat) BIND(C, name="c_dbcsr_acc_stream_create") IMPORT TYPE(C_PTR) :: stream_ptr CHARACTER(KIND=C_CHAR), DIMENSION(*) :: name INTEGER(KIND=C_INT), VALUE :: priority INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_stream_create END INTERFACE INTERFACE FUNCTION acc_interface_stream_priority_range(least, greatest) RESULT(istat) BIND(C, name="c_dbcsr_acc_stream_priority_range") IMPORT INTEGER(KIND=C_INT) :: least, greatest, istat END FUNCTION acc_interface_stream_priority_range END INTERFACE INTERFACE FUNCTION acc_interface_stream_destroy(stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_stream_destroy") IMPORT TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_stream_destroy END INTERFACE INTERFACE FUNCTION acc_interface_stream_sync(stream_ptr) RESULT(istat) BIND(C, name="c_dbcsr_acc_stream_sync") IMPORT TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_stream_sync END INTERFACE #endif CONTAINS #if ! defined (__DBCSR_ACC) FUNCTION acc_stream_cptr(this) RESULT(res) !! Returns C-pointer of given stream. INTEGER, INTENT(in) :: this !! stream ID LOGICAL :: res !! false (accelerator support is not enabled) MARK_USED(this) res = .FALSE. END FUNCTION acc_stream_cptr #else FUNCTION acc_stream_cptr(this) RESULT(res) !! Returns C-pointer of given stream. TYPE(acc_stream_type), INTENT(in) :: this !! stream ID TYPE(C_PTR) :: res !! C-pointer of a given stream res = this%cptr END FUNCTION acc_stream_cptr #endif SUBROUTINE acc_stream_create(this, name, priority) !! Fortran-wrapper for creation of a CUDA/HIP stream. TYPE(acc_stream_type), INTENT(OUT) :: this CHARACTER(LEN=*), INTENT(IN) :: name INTEGER, INTENT(IN), OPTIONAL :: priority #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(name) MARK_USED(priority) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat, my_priority my_priority = -1 IF (PRESENT(priority)) & my_priority = priority IF (C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_stream_create: stream already allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_stream_create(this%cptr, name//c_null_char, my_priority) IF (istat /= 0 .OR. .NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_stream_create failed") #endif END SUBROUTINE acc_stream_create SUBROUTINE acc_stream_destroy(this) !! Fortran-wrapper for destruction of a CUDA/HIP stream. TYPE(acc_stream_type), & INTENT(INOUT) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_stream_destroy: stream not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_stream_destroy(this%cptr) IF (istat /= 0) & DBCSR_ABORT("acc_stream_destroy failed") this%cptr = C_NULL_PTR #endif END SUBROUTINE acc_stream_destroy SUBROUTINE acc_stream_synchronize(this) !! Fortran-wrapper for waiting for CUDA/HIP stream tasks to complete. TYPE(acc_stream_type), & INTENT(IN) :: this #if ! defined (__DBCSR_ACC) MARK_USED(this) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat IF (.NOT. C_ASSOCIATED(this%cptr)) & DBCSR_ABORT("acc_stream_synchronize: stream not allocated") CALL dbcsr_acc_set_active_device(get_accdrv_active_device_id()) istat = acc_interface_stream_sync(this%cptr) IF (istat /= 0) & DBCSR_ABORT("acc_stream_synchronize failed") #endif END SUBROUTINE acc_stream_synchronize SUBROUTINE acc_stream_priority_range(least, greatest) !! Fortran-wrapper for getting CUDA/HIP streams' priority range. INTEGER, INTENT(OUT) :: least, greatest #if ! defined (__DBCSR_ACC) least = -1; greatest = -1 ! assign intent-out arguments to silence compiler warnings DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else INTEGER :: istat istat = acc_interface_stream_priority_range(least, greatest) IF (istat /= 0) & DBCSR_ABORT("acc_stream_priority_range failed") #endif END SUBROUTINE acc_stream_priority_range FUNCTION acc_stream_equal(this, other) RESULT(res) !! Checks if two streams are equal TYPE(acc_stream_type), INTENT(IN) :: this, other LOGICAL :: res !! true if equal, false otherwise #if ! defined (__DBCSR_ACC) MARK_USED(this) MARK_USED(other) res = .TRUE. #else res = C_ASSOCIATED(this%cptr, other%cptr) #endif END FUNCTION acc_stream_equal FUNCTION acc_stream_associated(this) RESULT(res) !! Checks if a streams is associated TYPE(acc_stream_type), INTENT(IN) :: this LOGICAL :: res !! true if associated, false otherwise #if ! defined (__DBCSR_ACC) MARK_USED(this) res = .FALSE. #else res = C_ASSOCIATED(this%cptr) #endif END FUNCTION acc_stream_associated END MODULE dbcsr_acc_stream dbcsr-2.8.0/src/acc/dbcsr_acc_timings.F000066400000000000000000000037171472627742600177300ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_timings !! Accelerator support USE ISO_C_BINDING, ONLY: C_INT, C_PTR, C_F_POINTER #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_acc_timings' CONTAINS SUBROUTINE f_dbcsr_timeset(routineN, routineN_len, handle) BIND(C, name="c_dbcsr_timeset") TYPE(C_PTR), INTENT(IN) :: routineN INTEGER(KIND=C_INT), INTENT(IN) :: routineN_len INTEGER(KIND=C_INT), INTENT(OUT) :: handle CHARACTER, POINTER :: a(:) CHARACTER(len=routineN_len) :: routineName INTEGER :: i CALL C_F_POINTER(routineN, a, [routineN_len]) ! Convert character array "a" to scalar character string ! "routineName" DO i = 1, routineN_len routineName(i:i) = a(i) END DO CALL timeset(routineName, handle) END SUBROUTINE f_dbcsr_timeset SUBROUTINE f_dbcsr_timestop(handle) BIND(C, name="c_dbcsr_timestop") INTEGER(KIND=C_INT), INTENT(IN) :: handle CALL timestop(handle) END SUBROUTINE f_dbcsr_timestop END MODULE dbcsr_acc_timings dbcsr-2.8.0/src/acc/hip/000077500000000000000000000000001472627742600147345ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/hip/PACKAGE000066400000000000000000000001471472627742600157140ustar00rootroot00000000000000{ "description": "HIP backend for accelerator API", "archive":"libdbcsr", "requires": ["../../base"] } dbcsr-2.8.0/src/acc/hip/acc_hip.cpp000066400000000000000000000042531472627742600170320ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc_hip.h" #if !defined(__HIP_PLATFORM_NVCC__) hipError_t hipHostAlloc(void** ptr, size_t size, unsigned int flags) { return hipHostMalloc(ptr, size, flags); } hipError_t hipFreeHost(void* ptr) { return hipHostFree(ptr); } #endif unsigned int hipHostAllocDefault = hipHostMallocDefault; hiprtcResult hiprtcGetLowLevelCode(hiprtcProgram prog, char* code) { return hiprtcGetCode(prog, code); } hiprtcResult hiprtcGetLowLevelCodeSize(hiprtcProgram prog, size_t* codeSizeRet) { return hiprtcGetCodeSize(prog, codeSizeRet); } hipError_t hipEventCreate(hipEvent_t* event, unsigned flags) { return hipEventCreateWithFlags(event, flags); } hipError_t hipStreamCreate(hipStream_t* stream, unsigned int flags) { return hipStreamCreateWithFlags(stream, flags); } hipError_t hipLaunchJITKernel(hipFunction_t f, unsigned int gridDimX, unsigned int gridDimY, unsigned int gridDimZ, unsigned int blockDimX, unsigned int blockDimY, unsigned int blockDimZ, unsigned int sharedMemBytes, hipStream_t stream, void** kernelParams, void** extra) { return hipModuleLaunchKernel( f, gridDimX, gridDimY, gridDimZ, blockDimX, blockDimY, blockDimZ, sharedMemBytes, stream, kernelParams, extra); } hipblasStatus_t ACC_BLAS_STATUS_SUCCESS = HIPBLAS_STATUS_SUCCESS; hipblasOperation_t ACC_BLAS_OP_N = HIPBLAS_OP_N; hipblasOperation_t ACC_BLAS_OP_T = HIPBLAS_OP_T; hiprtcResult ACC_RTC_SUCCESS = HIPRTC_SUCCESS; dbcsr-2.8.0/src/acc/hip/acc_hip.h000066400000000000000000000116141472627742600164760ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef ACC_HIP_H #define ACC_HIP_H #include #include #if __has_include() # include #else # include #endif #include #define ACC(x) hip##x #define ACC_DRV(x) ACC(x) #define ACC_BLAS(x) hipblas##x #define ACC_RTC(x) hiprtc##x #define BACKEND "HIP" /* Macro for HIP error handling * Wrap calls to HIP API */ #define HIP_API_CALL(func, args) \ do { \ hipError_t result = ACC(func) args; \ if (result != hipSuccess) { \ printf("\nHIP error: %s failed with error %s (%s::%d)\n", #func, hipGetErrorName(result), __FILE__, __LINE__); \ exit(1); \ } \ } while (0) /* HIP does not differentiate between "runtime" API and "driver" API */ #define ACC_API_CALL(func, args) HIP_API_CALL(func, args) #define ACC_DRV_CALL(func, args) HIP_API_CALL(func, args) /* Wrap calls to HIPRTC API */ #define ACC_RTC_CALL(func, args) \ do { \ hiprtcResult result = ACC_RTC(func) args; \ if (result != HIPRTC_SUCCESS) { \ printf("\nHIPRTC ERROR: %s failed with error %s (%s::%d)\n", #func, hiprtcGetErrorString(result), __FILE__, __LINE__); \ exit(1); \ } \ } while (0) /* Wrap calls to HIPBLAS API */ #define ACC_BLAS_CALL(func, args) \ do { \ hipblasStatus_t result = ACC_BLAS(func) args; \ if (result != HIPBLAS_STATUS_SUCCESS) { \ const char* error_name = "HIPBLAS_ERRROR"; \ if (result == HIPBLAS_STATUS_NOT_INITIALIZED) { \ error_name = "HIPBLAS_STATUS_NOT_INITIALIZED "; \ } \ else if (result == HIPBLAS_STATUS_ALLOC_FAILED) { \ error_name = "HIPBLAS_STATUS_ALLOC_FAILED "; \ } \ else if (result == HIPBLAS_STATUS_INVALID_VALUE) { \ error_name = "HIPBLAS_STATUS_INVALID_VALUE "; \ } \ else if (result == HIPBLAS_STATUS_MAPPING_ERROR) { \ error_name = "HIPBLAS_STATUS_MAPPING_ERROR "; \ } \ else if (result == HIPBLAS_STATUS_EXECUTION_FAILED) { \ error_name = "HIPBLAS_STATUS_EXECUTION_FAILED "; \ } \ else if (result == HIPBLAS_STATUS_INTERNAL_ERROR) { \ error_name = "HIPBLAS_STATUS_INTERNAL_ERROR "; \ } \ else if (result == HIPBLAS_STATUS_NOT_SUPPORTED) { \ error_name = "HIPBLAS_STATUS_NOT_SUPPORTED "; \ } \ else if (result == HIPBLAS_STATUS_ARCH_MISMATCH) { \ error_name = "HIPBLAS_STATUS_ARCH_MISMATCH "; \ } \ else if (result == HIPBLAS_STATUS_HANDLE_IS_NULLPTR) { \ error_name = "HIPBLAS_STATUS_HANDLE_IS_NULLPTR "; \ } \ printf("\nHIPBLAS ERROR: %s failed with error %s\n", #func, error_name); \ exit(1); \ } \ } while (0) extern hipError_t hipHostAlloc(void** ptr, size_t size, unsigned int flags); extern hipError_t hipHostAlloc(void** ptr, size_t size, unsigned int flags); extern unsigned int hipHostAllocDefault; extern hipError_t hipFreeHost(void* ptr); extern hiprtcResult hiprtcGetLowLevelCode(hiprtcProgram prog, char* code); extern hiprtcResult hiprtcGetLowLevelCodeSize(hiprtcProgram prog, size_t* codeSizeRet); extern hipError_t hipEventCreate(hipEvent_t* event, unsigned flags); extern hipError_t hipStreamCreate(hipStream_t* stream, unsigned int flags); extern hipError_t hipLaunchJITKernel(hipFunction_t f, unsigned int gridDimX, unsigned int gridDimY, unsigned int gridDimZ, unsigned int blockDimX, unsigned int blockDimY, unsigned int blockDimZ, unsigned int sharedMemBytes, hipStream_t stream, void** kernelParams, void** extra); /* HIP API: types * In the HIP API, there is no difference between runtime API and driver API * we therefore remap what the Driver API types would look like back to runtime API */ using hipfunction = hipFunction_t; using hipstream = hipStream_t; using hipevent = hipEvent_t; using hipmodule = hipModule_t; using hipdevice = hipDevice_t; using hipDeviceProp = hipDeviceProp_t; using hipcontext = hipCtx_t; /* HIPBLAS status and operations */ extern hipblasStatus_t ACC_BLAS_STATUS_SUCCESS; extern hipblasOperation_t ACC_BLAS_OP_N; extern hipblasOperation_t ACC_BLAS_OP_T; /* HIPRTC error status */ extern hiprtcResult ACC_RTC_SUCCESS; #endif /*ACC_HIP_H*/ dbcsr-2.8.0/src/acc/hip/dbcsr_hip_profiling.F000066400000000000000000000031271472627742600210540ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! Copyright(C) 2021 Advanced Micro Devices, Inc. All rights reserved. ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_hip_profiling INTERFACE SUBROUTINE roctxMarkA(message) BIND(c, name="roctxMarkA") USE ISO_C_BINDING, ONLY: C_CHAR IMPLICIT NONE CHARACTER(C_CHAR) :: message(*) END SUBROUTINE roctxMarkA FUNCTION roctxRangePushA(message) BIND(c, name="roctxRangePushA") USE ISO_C_BINDING, ONLY: C_INT, & C_CHAR IMPLICIT NONE INTEGER(C_INT) :: roctxRangePushA CHARACTER(C_CHAR) :: message(*) END FUNCTION roctxRangePushA SUBROUTINE roctxRangePop() BIND(c, name="roctxRangePop") IMPLICIT NONE END SUBROUTINE roctxRangePop END INTERFACE END MODULE dbcsr_hip_profiling dbcsr-2.8.0/src/acc/libsmm_acc/000077500000000000000000000000001472627742600162455ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/libsmm_acc/CMakeLists.txt000066400000000000000000000026101472627742600210040ustar00rootroot00000000000000set(SMM_ACC_KERNELS kernels/smm_acc_common.h kernels/smm_acc_dnt_largeDB1.h kernels/smm_acc_dnt_largeDB2.h kernels/smm_acc_dnt_medium.h kernels/smm_acc_dnt_small.h kernels/smm_acc_dnt_tiny.h kernels/smm_acc_transpose.h) add_custom_target( parameters ALL COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/generate_parameters.py --gpu_version=${WITH_GPU} --base_dir=${CMAKE_CURRENT_SOURCE_DIR}/parameters DEPENDS generate_parameters.py parameters/parameters_${WITH_GPU_PARAMS}.json BYPRODUCTS parameters.h COMMENT "libsmm_acc: generating parameters for GPU ${WITH_GPU_PARAMS}") add_custom_target( smm_acc_kernels ALL COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/generate_kernels.py ${CMAKE_CURRENT_SOURCE_DIR}/kernels DEPENDS generate_kernels.py ${SMM_ACC_KERNELS} BYPRODUCTS smm_acc_kernels.h COMMENT "libsmm_acc: generating kernels") add_dependencies(dbcsr smm_acc_kernels parameters) target_include_directories(dbcsr PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) # Note: this library is only used in some of the tests, it's just to get include # paths to generated header files. add_library(libsmm_acc INTERFACE) target_include_directories(libsmm_acc INTERFACE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) dbcsr-2.8.0/src/acc/libsmm_acc/PACKAGE000066400000000000000000000002421472627742600172210ustar00rootroot00000000000000{ "description": "CUDA/HIP-accelerated library for small matrix multiplications", "archive": "libdbcsr", "requires": ["..", "../cuda", "../hip", "../cuda_hip"] } dbcsr-2.8.0/src/acc/libsmm_acc/README.md000066400000000000000000000115271472627742600175320ustar00rootroot00000000000000# GPU Accelerated Small Matrix Multiplications `libsmm_acc` is a **lib**rary for **s**mall **m**atrix-**m**atrix multiplication on a GPU-**acc**elerator. Stacks of matrix-matrix multiplication indices are passed from DBCSR to `libsmm_acc` which performs the multiplications on the GPU. For a description of the library (some details are outdated, but this nevertheless provides a very good introduction), see Chapter 8.4 of: > WALKER, R. C., & GOETZ, A. W. (2016). [Electronic structure calculations on graphics processing units: from quantum chemistry to condensed matter physics](https://onlinelibrary.wiley.com/doi/pdf/10.1002/9781118670712). ### Compilation `libsmm_acc` is compiled from within DBCSR, there is no separate compilation. ## Directory Organization - [`kernels/`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/): GPU kernels (CUDA- and HIP-compatible) for matrix-matrix multiplication and Python interface to autotuning code. - `generate_*.py`: utility scripts for `libsmm_acc` compilation - `libsmm_acc*`: libsmm_acc C++ and CUDA / HIP code - [`parameters/`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/parameters/): contains `parameters_GPU.json` files. These are sets of matrix-matrix multiplication parameters for different (m, n, k)-triplets optimized for a given GPU card. - [`tune/`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/tune/): scripts for autotuning of optimal parameter sets, see [autotuning of kernel parameters](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/tune/README.md) ## Matrix-matrix Multiplication Kernels and Parameters For a given matrix-matrix multiplication **triplet** characterized by dimensions - **m** - **n** - **k**, `libsmm_acc` can run 5 different matrix-matrix multiplication **kernels**: - [tiny](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_tiny.h) - [small](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_small.h) - [medium](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_medium.h) - [largeDB1](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB1.h) ("large double-buffering 1") - [largeDB2](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB2.h) ("large double-buffering 2") which take between 3 - 7 **parameters** (see figure at the top): - **threads**: number of threads per block in the execution configuration of the CUDA/HIP kernels - **grouping**: how many stack entries are grouped together into a CUDA/HIP thread block (if `grouping` is bigger, less blocks are launched) - **minblocks**: specifies the desired minimum number of resident blocks per multiprocessor - **tile_m**: (on the figure: **M**), `tile_m` * `tile_n` = dimensions of the result block `T` - **tile_n** : (on the figure: **N**) - **w**: input slab width (width of slab `P_A` and `P_B`) - **v**: output slab width (width of slab `P_C`) The performance of the matrix-matrix multiplication kernels is highly dependent on the choice of algorithm and parameters. For this reason, `libsmm_acc` provides lists of optimal parameters for different GPU cards and different (m, n, k)-triplets. ## Contributing to libsmm_acc We expect users to contribute to the library by providing new optimized kernels and support for new GPUs. #### Autotuning procedure Follow the [autotuning procedure](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/tune/README.md) #### Adding a new kernel 1. Choose a kernel `name` 2. Add the kernel's code (must be able to compile by both `nvcc` and `hip`) in file `kernels/smm_acc_dnt_name.h` 3. Add Python kernel class inheriting from base class `kernels/smm_acc_dnt_name.py` #### Adding support for a new GPU card 1. Add the GPU's compute architecture properties to [`kernels/gpu_properties.json`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/gpu_properties.json). For more information on where to find these properties, please refer to the "info" field of [`kernels/gpu_properties.json`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/gpu_properties.json). 2. Add the GPU to the `gpu_architectures` data structure in [`kernels/smm_acc.py`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc.py). 3. Add the necessary code for setting `ARCH_NUMBER` correctly in the [`CMakeLists`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/CMakeLists.txt). Also add this GPU to the list of `SUPPORTED_CUDA_ARCHITECTURES` or `SUPPORTED_HIP_ARCHITECTURES` in the [`CMakeLists`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/CMakeLists.txt). 4. Add a minimal JSON file `parameters_GPU.json`, containing: ```json { } ``` then add matrix-matrix multiplication parameters for this GPU using *autotuning*. dbcsr-2.8.0/src/acc/libsmm_acc/generate_kernels.py000077500000000000000000000132771472627742600221510ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import re import argparse from pathlib import Path # =============================================================================== # Helper variables separator = ( "//===========================================================================\n" ) line_in_string = "{:<70}\\n\\" variable_declaration = ( 'std::string {var_name} = " \\n\\' ) end_string = '";' commented_line = r"\s*(//|/\*.*/*/)" open_comment = r"\s*/\*" close_comment = r".*\*/" smm_acc_header = """\ /*------------------------------------------------------------------------------------------------* * Copyright (C) by the DBCSR developers group - All rights reserved * * This file is part of the DBCSR library. * * * * For information on the license, see the LICENSE file. * * For further information please visit https://dbcsr.cp2k.org * * SPDX-License-Identifier: GPL-2.0+ * *------------------------------------------------------------------------------------------------*/ /***************************************************************************** * FILE GENERATED BY SCRIPT 'generate_kernels.py' DO NOT EDIT * *****************************************************************************/ #ifndef SMM_ACC_H #define SMM_ACC_H #include """ # =============================================================================== def main(kernels_folder: Path): """ Find files corresponding to CUDA/HIP kernels and write them as strings into a C++ header file to be read for JIT-ing """ # Find all files containing "smm_acc" kernels in the "kernel" subfolder kernels_folder_files = kernels_folder.iterdir() kernel_files = list() for kfile in kernels_folder_files: if kfile.name.startswith("smm_acc_") and kfile.suffix == ".h": kernel_files.append(kfile) print(f"Found {len(kernel_files)} kernel files:") print(*(f"<- {kf}" for kf in kernel_files), sep="\n") # Read kernels_h = ( dict() ) # key: path to kernel file (string), value: file content (list of string) for kernel_file in kernel_files: kernels_h[kernel_file] = kernel_file.read_text().splitlines() # Construct file containing the kernels as strings print("Re-write kernels as strings...") file_h = smm_acc_header for kernel_file, kernel in kernels_h.items(): kernel_name = kernel_file.stem # use the filename as name for the kernel file_h += f"\n{separator}{cpp_function_to_string(kernel, kernel_name)}\n" file_h += "#endif // SMM_ACC_H\n" file_h += "//EOF" file_h += "\n\n" # Write file_h_path = "smm_acc_kernels.h" with open(file_h_path, "w") as fhandle: fhandle.write(file_h) print(f"Wrote kernel string to file\n-> {file_h_path}") # =============================================================================== def cpp_function_to_string(cpp_file, kernel_name): """ Transform a C++ function into a char array :param cpp_file: file content (list of strings, each element is a line in the original file) :param kernel_name: name of the kernel (string, must be usable as a C++ variable name) :return: string containing the kernel written as a C++ char array """ assert re.match( r"^[a-zA-Z]\w*", kernel_name ), "kernel_name must be a valid C/C++ variable name" out = f"{variable_declaration.format(var_name=kernel_name)}\n" in_comment = False for line in cpp_file: if not in_comment: # ignore comments and empty lines if ( re.match(commented_line, line) is not None or len(line) == 0 or '#include "smm_acc_common.h"' in line ): pass elif re.match(open_comment, line) is not None: in_comment = True else: out += ( line_in_string.format( line.replace('"', '\\"').replace("\\", "\\\\") ) + "\n" ) elif re.match(close_comment, line): # in_comment == True in_comment = False return out + end_string if __name__ == "__main__": parser = argparse.ArgumentParser(description="Pack CUDA/HIP kernels for JIT'ing") parser.add_argument( "kernels_folder", metavar="KERNELS_FOLDER", type=Path, nargs="?", default="./kernels", help="directory with the kernel header files. Default: %(default)s", ) args = parser.parse_args() main(args.kernels_folder) dbcsr-2.8.0/src/acc/libsmm_acc/generate_parameters.py000077500000000000000000000130741472627742600226440ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import json import argparse from pathlib import Path from kernels.smm_acc import params_dict_to_kernel, gpu_architectures # =============================================================================== def main(gpu_version: str, base_dir: Path): param_fn = base_dir / f"parameters_{gpu_version}.json" try: # Read existing parameters with param_fn.open("r") as fhandle: print(f"GPU version: {gpu_version}") all_kernels = [ params_dict_to_kernel(**params) for params in json.load(fhandle) ] print(f"About to process {len(all_kernels):,} kernels from file {param_fn}") except: # noqa: E722 all_kernels = [] pass try: # Read GPU properties (warp size) gpu_props_fn = base_dir / "../kernels/gpu_properties.json" arch_code = gpu_architectures[param_fn.name] with gpu_props_fn.open("r") as fhandle: gpu_warp_size = json.load(fhandle)[arch_code]["Threads_/_Warp"] except: # noqa: E722 gpu_warp_size = 32 pass print(f"GPU warp size: {gpu_warp_size}") # Construct output out = write_parameters_file(all_kernels, gpu_warp_size) # Write to c++ header-file file_h = "parameters.h" if all_kernels: print(f"Found {len(all_kernels):,} kernels in file {param_fn}") print(f"Printing them to file {file_h}") with open(file_h, "w") as f: f.write(out) # =============================================================================== def write_parameters_file(all_pars, gpu_warp_size): # Header out = """\ /*------------------------------------------------------------------------------------------------* * Copyright (C) by the DBCSR developers group - All rights reserved * * This file is part of the DBCSR library. * * * * For information on the license, see the LICENSE file. * * For further information please visit https://dbcsr.cp2k.org * * SPDX-License-Identifier: GPL-2.0+ * *------------------------------------------------------------------------------------------------*/ /***************************************************************************** * FILE GENERATED BY SCRIPT 'generate_parameters.py' DO NOT EDIT * *****************************************************************************/ #ifndef PARAMETERS_H #define PARAMETERS_H #include "parameters_utils.h" /* * Lookup table: given a triplet (m, n, k) describing a matrix-matrix multiplication, * look up its optimal kernel parameters * * Keys: * (m, n, k) * * Values: array of 8 integers with elements: * 0: mm algorithm (enum defined in libsmm_acc.h, possible values: 1, 2, 3, 4, 5) * 1: tile_m * 2: tile_n * 3: w * 4: v * 5: threads * 6: grouping * 7: minblocks * * Note: for the matrix matrix multiplication algorithms which take less than 8 parameters (i.e. tiny, small, medium), * the superfluous parameters are set to 0 */ """ # Warp size out += f"extern const int warp_size = {gpu_warp_size};\n\n" # Map of kernel parameters out += """\ extern const std::unordered_map ht = { """ # Initializer list body print("Get parameters and write to file") init_list_line = ( " {{ {{{{{m:3}, {n:3}, {k:3}}}}}," + " {{{{ {algorithm:1}, {tile_m:2}, {tile_n:2}, {w:2}, {v:2}, {threads:3}, {grouping:2}, {minblocks:2} }}}} }}," + " // perf: {perf} {source}\n" ) for pars in all_pars: out += init_list_line.format(**pars.as_dict_for_parameters_h) # Footer out += """\ }; #endif //EOF """ return out # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description="Generator of libsmm_acc. The Library for Small Matrix Multiplications on GPU.", formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument( "-g", "--gpu_version", metavar="GPU_VERSION", default="P100", help="GPU card version, used to select the appropriate libsmm_acc parameters file. Default: %(default)s", ) parser.add_argument( "-d", "--base_dir", metavar="BASE_DIR", default="parameters/", type=Path, help="Set the base directory to look for the parameter files. Default: %(default)s", ) args = parser.parse_args() main(args.gpu_version, args.base_dir) dbcsr-2.8.0/src/acc/libsmm_acc/kernels/000077500000000000000000000000001472627742600177105ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/libsmm_acc/kernels/PACKAGE000066400000000000000000000001341472627742600206640ustar00rootroot00000000000000{ "description": "Kernel templates for libsmm_acc", "archive": "libdbcsr", "requires": [] } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/README.md000066400000000000000000000041271472627742600211730ustar00rootroot00000000000000# LIBSMM_ACC Kernels ## Directory Organization * [`autotuning_properties.json`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/autotuning_properties.json) Properties of the autotuning procedure, read from [DBCSR source code](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp) * [`gpu_properties.json`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/gpu_properties.json) GPU card properties * [`smm_acc_common.h`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_common.h) Functionalities common to kernel CUDA/HIP codes * [`smm_acc_dnt_base.py`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_dnt_base.py) Kernel base class * `smm_acc_dnt_ALGORITHM.py` Kernel class in python * `smm_acc_dnt_ALGORITHM.h` Batched Multiply Kernel CUDA/HIP code * [`smm_acc_transpose.h`](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/kernels/smm_acc_transpose.h) Transpose CUDA/HIP code ## Batched Multiplication Kernels All kernels have following signature: ``` template __global__ void __launch_bounds__(threads, minblocks) smm_acc_dnt_ALGORITHM (const int *__restrict__ param_stack, const int stack_size, const double* __restrict__ a_data, const double* __restrict__ b_data, double* c_data); ``` At kernel launch time, the A, B, and C matrices, as well as the product descriptors (the so-called stacks) are all located in global memory on the GPU. Each entry in the stack describes one matrix-matrix product: it contains three pointers to the blocks in the A, B, and C matrices. After the kernel has read a stack entry, it fetches the blocks in matrices A and B from global to shared memory, and updates the C matrix with the product of A and B. `libsmm_acc` provides 5 different kernels for this operation (tiny, small, medium, largeDB1, largeDB2), which are optimized for different block sizes. Please refer to the documentation inside the respective `.h` files for more details. dbcsr-2.8.0/src/acc/libsmm_acc/kernels/__init__.py000066400000000000000000000016551472627742600220300ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### """Manage libsmm_acc kernels: their kernel code (CUDA and HIP), their parameters, and predictive features""" dbcsr-2.8.0/src/acc/libsmm_acc/kernels/autotuning_properties.json000066400000000000000000000006301472627742600252530ustar00rootroot00000000000000{ "info": { "header": "Autotuning characteristics", "stack_size": "Number of block multiplications computed in one DBCSR stack", "npar": "Number of parameters in one DBCSR stack entry", "sizeof_int": "size of an int (bytes)", "sizeof_double": "size of a double (bytes)" }, "stack_size": 16005, "npars": 3, "sizeof_int": 4, "sizeof_double": 8 } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/gpu_properties.json000066400000000000000000000227021472627742600236550ustar00rootroot00000000000000{ "info": { "header": "Hardware-dependent constraints (GPU P100, compute capability 6.0)", "nvidia_source_url": [ "https://docs.nvidia.com/cuda/cuda-occupancy-calculator/index.html", "https://devblogs.nvidia.com/inside-pascal/", "https://www.nvidia.com/content/dam/en-zz/Solutions/Data-Center/tesla-product-literature/volta-architecture-whitepaper.pdf", "https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html#features-and-technical-specifications" ], "amd_source_url": [ "https://www.amd.com/en/products/professional-graphics/radeon-pro-wx-9100", "https://www.amd.com/en/products/professional-graphics/instinct-mi50", "https://www.amd.com/en/products/server-accelerators/instinct-mi100", "https://www.amd.com/en/products/server-accelerators/instinct-mi250" ] }, "sm_35": { "Compute_Capability": 3.5, "SM_Version": "sm_35", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 49152, "Max_Shared_Memory_/_Block_(bytes)": 49152, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 65536, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 256, "Warp_Allocation_Granularity": 4, "Shared_Memory_Size_Configurations_(bytes)": 49152, "Warp_register_allocation_granularities": 256 }, "sm_37": { "Compute_Capability": 3.7, "SM_Version": "sm_37", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 114688, "Max_Shared_Memory_/_Block_(bytes)": 49152, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 131072, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 256, "Warp_Allocation_Granularity": 4, "Shared_Memory_Size_Configurations_(bytes)": 114688, "Warp_register_allocation_granularities": 256 }, "sm_60": { "Compute_Capability": 6.0, "SM_Version": "sm_60", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 32, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 65536, "Max_Shared_Memory_/_Block_(bytes)": 49152, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 65536, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 256, "Warp_Allocation_Granularity": 2, "Shared_Memory_Size_Configurations_(bytes)": 65536, "Warp_register_allocation_granularities": 256, "Shared_memory_access_latency": 4, "Global_memory_access_latency": 500 }, "sm_70": { "Compute_Capability": 7.0, "SM_Version": "sm_70", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 32, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 114688, "Max_Shared_Memory_/_Block_(bytes)": 49152, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 65536, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 256, "Warp_Allocation_Granularity": 4, "Shared_Memory_Size_Configurations_(bytes)": 114688, "Warp_register_allocation_granularities": 256, "Shared_memory_access_latency": 4, "Global_memory_access_latency": 500 }, "sm_80": { "Compute_Capability": 8.0, "SM_Version": "sm_80", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 32, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 65536, "Max_Shared_Memory_/_Block_(bytes)": 65536, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 65536, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 128, "Warp_Allocation_Granularity": 4, "Shared_Memory_Size_Configurations_(bytes)": 114688, "Warp_register_allocation_granularities": 256, "Shared_memory_access_latency": 4, "Global_memory_access_latency": 500 }, "sm_90": { "Compute_Capability": 9.0, "SM_Version": "sm_90", "Threads_/_Warp" : 32, "Warps_/_Multiprocessor": 64, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 32, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 65536, "Max_Shared_Memory_/_Block_(bytes)": 65536, "Register_File_Size_/_Multiprocessor_(32-bit_registers)": 65536, "Max_Registers_/_Block": 65536, "Register_Allocation_Unit_Size": 256, "Register_Allocation_Granularity": "warp", "Max_Registers_/_Thread": 255, "Shared_Memory_Allocation_Unit_Size": 128, "Warp_Allocation_Granularity": 4, "Shared_Memory_Size_Configurations_(bytes)": 114688, "Warp_register_allocation_granularities": 256, "Shared_memory_access_latency": 4, "Global_memory_access_latency": 500 }, "nvidia_lingo_to_amd" : { "Reference": "https://rocm-documentation.readthedocs.io/en/latest/Programming_Guides/HIP-terminology.html?highlight=wavefront%20size#hip-terminology-comparison-with-opencl-cuda-c-amp-and-hcc", "Thread": "Work_Item, (a single element of work: one element from the dispatch grid)", "Warp": " Wavefront (a collection of 64 work-items that execute in parallel on a single GCN processor)", "Thread_Block": "Workgroup (a collection of wavefronts running on the same compute unit which can synchronize and share data)", "Multiprocessor": "Compute_Unit", "Shared_Memory": "Local_Data_Share (Each compute unit has a 64 kB memory space that enables low-latency communication between work-items within a work-group, or the work-items within a wavefront; this is the local data share (LDS). This memory is configured with 32 banks, each with 512 entries of 4 bytes. The AMD GCN processors use a 64 kB local data share (LDS) memory for each compute unit; this enables 64 kB of low-latency bandwidth to the processing elements.)" }, "gfx900" : { "GPU_Architecture": "Vega", "Product_Names": ["Radeon PRO WX 9100"], "Threads_/_Warp" : 64, "Warps_/_Multiprocessor": 16, "Threads_/_Multiprocessor": 1024, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Shared_Memory_/_Multiprocessor_(bytes)": 64000, "Max_Shared_Memory_/_Block_(bytes)": 64000, "Compute_Units": 64, "Stream_Multiprocessors": 4096, "Memory_Size_(GB)": 16, "Memory_Interface_(bits)": 2048 }, "gfx906" : { "GPU_Architecture": "Vega20", "Product_Names": ["Instinct MI50"], "Threads_/_Warp" : 64, "Warps_/_Multiprocessor": 16, "Threads_/_Multiprocessor": 1024, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Max_Shared_Memory_/_Block_(bytes)": 64000, "Shared_Memory_/_Multiprocessor_(bytes)": 64000, "Compute_Units": 60, "Stream_Multiprocessors": 3840, "Memory_Size_(GB)": 16, "Memory_Interface_(bits)": 4096 }, "gfx908" : { "GPU_Architecture": "CDNA", "Product_Names": ["Instinct MI100"], "Threads_/_Warp" : 64, "Warps_/_Multiprocessor": 32, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Max_Shared_Memory_/_Block_(bytes)": 64000, "Shared_Memory_/_Multiprocessor_(bytes)": 64000, "Compute_Units": 120, "Stream_Multiprocessors": 7860, "Memory_Size_(GB)": 32, "Memory_Interface_(bits)": 4096 }, "gfx90a" : { "GPU_Architecture": "CDNA2", "Product_Names": ["Instinct MI250"], "Threads_/_Warp" : 64, "Warps_/_Multiprocessor": 32, "Threads_/_Multiprocessor": 2048, "Thread_Blocks_/_Multiprocessor": 16, "Max_Thread_Block_Size": 1024, "Max_Shared_Memory_/_Block_(bytes)": 64000, "Shared_Memory_/_Multiprocessor_(bytes)": 64000, "Compute_Units": 208, "Stream_Multiprocessors": 13312, "Memory_Size_(GB)": 128, "Memory_Interface_(bits)": 8192 } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc.py000066400000000000000000000135021472627742600216650ustar00rootroot00000000000000#################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import re # =============================================================================== # Dictionary of available kernel algorithms # keys: kernel name # values: kernel implementation class from kernels.smm_acc_dnt_largeDB1 import Kernel_dnt_largeDB1 from kernels.smm_acc_dnt_largeDB2 import Kernel_dnt_largeDB2 from kernels.smm_acc_dnt_medium import Kernel_dnt_medium from kernels.smm_acc_dnt_small import Kernel_dnt_small from kernels.smm_acc_dnt_tiny import Kernel_dnt_tiny kernel_algorithm = { "tiny": Kernel_dnt_tiny, "small": Kernel_dnt_small, "medium": Kernel_dnt_medium, "largeDB1": Kernel_dnt_largeDB1, "largeDB2": Kernel_dnt_largeDB2, } # =============================================================================== # Dictionary of parameter types # keys: parameter name # values: type of the parameter parameter_types = { "m": int, "n": int, "k": int, "algorithm": str, "threads": int, "grouping": int, "minblocks": int, "tile_m": int, "tile_n": int, "w": int, "v": int, "perf (Gflop/s)": float, } # =============================================================================== # Dictionary of available GPU architectures. # keys: parameter_file # values: CUDA compute versions / AMD processor versions gpu_architectures = { "parameters_K20X.json": "sm_35", "parameters_K40.json": "sm_35", "parameters_K80.json": "sm_37", "parameters_P100.json": "sm_60", "parameters_V100.json": "sm_70", "parameters_A100.json": "sm_80", "parameters_H100.json": "sm_90", "parameters_Vega10.json": "gfx900", "parameters_Mi50.json": "gfx906", "parameters_Mi100.json": "gfx908", "parameters_Mi250.json": "gfx90a", } # =============================================================================== def compatible_mnk(algo, m, n, k): """Determine whether a given algorithm is compatible with given m, n, k values""" max_sizes = max(m * k, n * k, m * n) compatible = True if algo == "tiny": if max_sizes > 64: compatible = False elif algo == "small": if max_sizes > 128: compatible = False elif algo in ["largeDB1", "largeDB2"]: if max_sizes < 250: compatible = False else: if algo != "medium": raise AssertionError(f"Cannot identify algorithm:{str(algo)}") return compatible # =============================================================================== def params_dict_to_kernel(**params): """Given a dictionary of parameters, return the corresponding Kernel class instance""" # Get the 'algorithm' field algo = params.pop("algorithm") # Get the list of fields needed to initialize a Kernel instance of this given algorithm kernel_init_params = kernel_algorithm[algo].launch_parameters + ["perf", "source"] # Fill in dictionary fields kernel_init_params_dict = dict() for k in kernel_init_params: if ( k == "perf" and "perf" not in params.keys() and params["source"] == "predicted" ): # the performance of predicted parameter sets is not given kernel_init_params_dict["perf"] = None else: kernel_init_params_dict[k] = params[k] return kernel_algorithm[algo](**kernel_init_params_dict) def descr_to_kernel(kernel_descr, source="autotuned"): """Given a kernel description from the autotuning output, return the corresponding Kernel class instance""" from ast import literal_eval re_kernel_descr = re.compile( r"Kernel_dnt_(\w+)(\(.*\)) , # (\d+(?:\.\d+)?) GFlop/s" ) kernel_descr_matched = re_kernel_descr.search(kernel_descr) assert ( kernel_descr_matched is not None ), f'Could not match kernel description in "{kernel_descr}"' match = kernel_descr_matched.groups() algo = match[0] m = ( match[1] .replace("=", "':") .replace(", ", ", '") .replace("(", "{'") .replace(")", "}") ) params = dict(literal_eval(m)) params["perf"] = float(match[2]) params["source"] = source return kernel_algorithm[algo](**params) def to_string(*iterable): """ Given a (list of) m,n,k-triplet(s), return the corresponding (list of) string(s) "mxnxk" """ mnk_string = "{}x{}x{}" if len(iterable) == 3 and isinstance(iterable[0], int): m, n, k = iterable iterable_to_string = mnk_string.format(m, n, k) else: iterable_to_string = [mnk_string.format(m, n, k) for m, n, k in iterable] if len(iterable_to_string) == 1: iterable_to_string = iterable_to_string[0] return iterable_to_string mnk_pattern = re.compile(r"(\d+)x(\d+)x(\d+)") def to_tuple(*iterable): """ Given a (list of) string(s) "mxnxk", return the corresponding (list of) m,n,k-triplet(s) """ tuple_mnks = list() for mnk in iterable: m, n, k = mnk_pattern.match(mnk).groups() tuple_mnks.append((int(m), int(n), int(k))) if len(tuple_mnks) == 1: tuple_mnks = tuple_mnks[0] return tuple_mnks dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_common.h000066400000000000000000000055231472627742600230400ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ // work around an issue where -D flags are not propagated in hiprtcCompileProgram (tested on 3.9.0) #if defined(__HIP_ROCclr__) # if !defined(__HIP) # define __HIP # endif #endif #if defined(__HIP) && !defined(__HIP_PLATFORM_NVCC__) && !defined(__HIPCC_RTC__) # include #endif #define MAX(x, y) (((x) > (y)) ? (x) : (y)) #define MIN(x, y) (((x) < (y)) ? (x) : (y)) /****************************************************************************** * There is no native support for atomicAdd on doubles in Cuda 5.0. However * * the following implementation is provided in the CUDA C Programing guide. * ******************************************************************************/ #if defined(__CUDA) # if (__CUDACC_VER_MAJOR__ < 8) || (defined(__CUDA_ARCH__) && (__CUDA_ARCH__ < 600)) static __device__ double atomicAdd(double* address, double val) { unsigned long long int* address_as_ull = (unsigned long long int*)address; unsigned long long int old = *address_as_ull, assumed; do { assumed = old; old = atomicCAS(address_as_ull, assumed, __double_as_longlong(val + __longlong_as_double(assumed))); } while (assumed != old); return __longlong_as_double(old); } # endif #endif /****************************************************************************** * A simple __ldg replacement for older cuda devices. * ******************************************************************************/ #if defined(__CUDA) # if defined(__CUDA_ARCH__) && (__CUDA_ARCH__ < 350) # define __ldg(x) (*(x)) # endif #endif /****************************************************************************** * syncthreads macro * ******************************************************************************/ // clang-format off #if (defined(__HIP) && not defined(__HIP_PLATFORM_NVCC__)) || (defined(__CUDA) && ((__CUDACC_VER_MAJOR__ >= 8) || (defined(__CUDA_ARCH__) && (__CUDA_ARCH__ >= 600)))) # define syncthreads(x) __syncthreads(x) #endif // clang-format on dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_base.py000066400000000000000000000157541472627742600235370ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### # =============================================================================== # Computing helpers def round_up_to_nearest_multiple(x, step): """This should work for integers or numpy arrays of integers""" return ((x + step - 1) // step) * step def round_down_to_nearest_multiple(x, step): import numpy as np result = np.where(x % step == 0, x, x - x % step).astype(float) if result.size == 1: result = result.item() # extract single element of numpy array return result # =============================================================================== class Kernel: """ Base class for libsmm_acc's kernels """ def __repr__(self): return f"<{self.name}>" def can_handle(self, m, n, k): return self.m == m and self.n == n and self.k == k @property def include(self): return f"smm_acc_dnt_{self.algorithm}.h" @property def name(self): return f"smm_acc_dnt_{self.algorithm}_{'_'.join([str(self.__dict__[k]) for k in self.launch_parameters])}" @property def autotuned(self): return True if self.source == "autotuned" else False @property def as_dict(self): return dict(algorithm=self.algorithm, **self.__dict__) @property def as_dict_for_parameters_json(self): """ Return the kernel as a dictionary in such a way that it is convenient to write in a JSON file and parameters always appear in the same order """ # Add common fields fields = [ "m", "n", "k", "tile_m", "tile_n", "w", "v", "threads", "grouping", "minblocks", "algorithm", ] d = dict() for f in fields: if f in self.as_dict.keys(): d[f] = self.as_dict[f] # Only add the performance if it was autotuned. If it was predicted, we only have a value scaled in (0,1) if self.as_dict["source"] == "autotuned": d["perf"] = self.as_dict["perf"] # Add the source of this parameter set (autotuned or predicted) d["source"] = self.as_dict["source"] return d @property def as_dict_for_parameters_h(self): """ Return the kernel as a dictionary in such a way that it is convenient to write into the parameters.h file and parameters always appear in the same order """ # Add common fields fields = [ "m", "n", "k", "tile_m", "tile_n", "w", "v", "threads", "grouping", "minblocks", "perf", "source", ] d = dict() for f in fields: d[f] = self.as_dict[f] if f in self.as_dict.keys() else 0 # Add algorithm and source d["algorithm"] = self.algorithm_num d["source"] = "(predicted)" if not self.autotuned else "" return d def launcher_code(self, compiler): """ Compiler: either "nvcc" or "hipcc": determines the C++ dialect to use for kernel launching: either CUDA or HIP """ if compiler == "nvcc": stream_type = "cudaStream_t" # The syntax for kernel launching is different in CUDA and HIP kern_func = ( "kern_func<<<" " ((stack_size + %(grouping)d - 1) / %(grouping)d), %(threads)d, shared_size, stream" " >>>(" ) % self.__dict__ else: stream_type = "hipStream_t" kern_func = ( "hipLaunchKernelGGL(" "kern_func, (stack_size + %(grouping)d - 1) / %(grouping)d, %(threads)d, shared_size, stream, " ) % self.__dict__ return f"""\ int launch_{self.name}(const int *param_stack, int stack_size, {stream_type} stream, int m_max, int n_max, int k_max, const double *a_data, const double *b_data, double *c_data) {{ int shared_size = 0; // {str(self.__dict__)} typedef void (*kernel)(const int*, int, const double*, const double*, double*); static kernel kern_func = {self.func_signature} {kern_func}param_stack, stack_size, a_data, b_data, c_data); return 0; }} """ # noqa: E501 @property def func_signature(self): raise NotImplementedError("func_signature must be implemented in subclass") @staticmethod def promising_parameters(m, n, k, gpu, autotuning): raise NotImplementedError( "promising_parameters must be implemented in subclass" ) @staticmethod def baseline(m, n, k, gpu, autotuning): """Compute a baseline parameter set, whose performance can be compared against""" raise NotImplementedError("baseline must be implemented in subclass") @classmethod def parameter_set_distance(cls, par_set1, par_set2): """ Compute a distance-score between two parameter sets. The lower the score, the closer the two parameter sets are par_set1, par_set2 are parameter set dictionaries of the form {m, n, k, algorithm, minblocks, grouping, threads, tile_m, tile_n, w, v} """ # Check that ('m', 'n', 'k') are the same assert ( par_set1["m"] == par_set2["m"] ), "The two parameter sets have different 'm'-parameters: {} and {}".format( par_set1["m"], par_set2["m"] ) assert ( par_set1["n"] == par_set2["n"] ), "The two parameter sets have different 'n'-parameters: {} and {}".format( par_set1["n"], par_set2["n"] ) assert ( par_set1["k"] == par_set2["k"] ), "The two parameter sets have different 'k'-parameters: {} and {}".format( par_set1["k"], par_set2["k"] ) # Compute distance in number of threads score = abs(par_set1["threads"] - par_set2["threads"]) / 32 par_entries = [ p for p in cls.launch_parameters if p not in ("m", "n", "k", "threads") ] # Compute distance in other parameters for par in par_entries: score += abs(par_set1[par] - par_set2[par]) return score dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB1.h000066400000000000000000000326011472627742600237730ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /*****************************************************************************/ /* Authors: Peter Messmer , */ /* Nikolay Markovskiy */ /* Ole Schuett */ /*****************************************************************************/ #include "smm_acc_common.h" namespace ns_smm_acc_dnt_largeDB1 { /****************************************************************************/ __device__ static inline void load_gmem_into_smem( const double* __restrict__ from, double* dest, const int length, const int threads) { if (length < threads) { /* are there enough threads to load in one step? */ if (threadIdx.x < length) dest[threadIdx.x] = __ldg(&from[threadIdx.x]); } else { for (int i = threadIdx.x; i < length; i += threads) dest[i] = __ldg(&from[i]); } } /****************************************************************************/ __device__ static inline void load_gmem_into_regs( const double* __restrict__ from, double* dest, const int length, const int threads) { const int NR = (length + threads - 1) / threads; if (length < threads) { /* are there enough threads to load in one step? */ if (threadIdx.x < length) dest[0] = __ldg(&from[threadIdx.x]); } else { int i = threadIdx.x; for (int ri = 0; ri < NR; ri++) { /* loop with fixed bounds */ if (i < length) dest[ri] = __ldg(&from[i]); i += threads; } } } /****************************************************************************/ __device__ static inline void load_regs_into_smem(double* from, double* dest, const int length, const int threads) { const int NR = (length + threads - 1) / threads; if (length < threads) { /* are there enough threads to load in one step? */ if (threadIdx.x < length) dest[threadIdx.x] = from[0]; } else { int i = threadIdx.x; for (int ri = 0; ri < NR; ri++) { /* loop with fixed bounds */ if (i < length) dest[i] = from[ri]; i += threads; } } } /****************************************************************************/ __device__ static inline void multiply( double* buff_a, double* buff_b, double* buff_c, const int w, const int m, const int n, const int M, const int N) { /* There might be more threads than needed for the calculation. * Only the first cmax*rmax threads participate in the calculation. */ const int cmax = (n + N - 1) / N; /* max tile-column */ const int rmax = (m + M - 1) / M; /* max tile-row */ const int c = threadIdx.x / rmax; /* this thread's tile-column */ const int r = threadIdx.x - c * rmax; /* this thread's tile-row */ if (c < cmax && r < rmax) /* is this thread participating? */ for (int l = 0; l < w; l++) for (int i = 0; i < N; i++) for (int j = 0; j < M; j++) buff_c[M * i + j] += buff_a[l * m + M * r + j] * buff_b[l * n + N * c + i]; } /****************************************************************************/ __device__ static inline void store_results_into_smem( double* from, double* dest, const int t, const int v, const int m, const int n, const int M, const int N) { const int rmax = (m + M - 1) / M; /* max tile-row */ const int c = threadIdx.x / rmax; /* this thread's tile-column */ const int r = threadIdx.x - c * rmax; /* this thread's tile-row */ int ctmp = c * N - t; if (ctmp >= -(N - 1) && ctmp < v) for (int i = 0; i < N; i++) if (ctmp + i >= 0 && ctmp + i < v) for (int j = 0; j < M; j++) if (M * r + j < m) { dest[(ctmp + i) * m + M * r + j] = from[M * i + j]; from[M * i + j] = 0.0; /* reset result tile */ } } } // namespace ns_smm_acc_dnt_largeDB1 /****************************************************************************/ /* * Execution configuration: * gridDim.x = (stack_size + (grouping-1))/grouping * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = threads * threadIdx.x = {0, ..., threads-1} * Execute sparse matrix-matrix multiplication C += A*B * according to a stack parameter list, decomposed into mutliple block * multiplications c_block += a_block * b_block * c_block, dimension (m x n) * a_block, dimension (m x k) * b_block, dimension (k x n) * Template parameters * --- m, n, k: triplet of integers characterising the block multiplication dimensions * --- M, N: dimensions of the tile T (submatrix of c_block) to compute by one thread * --- w: matrices a_block and b_block are processed (i.e. copied from global memory to shared memory) in slabs of width 'w' * --- v: matrix c_block is written back from registers to smem in slabs of width 'v' * --- threads: number of CUDA threads (in HIP linguo, "work items") this kernel is run with * --- grouping: number of stack parameter entries to process per thread block * --- minblocks: the desired minimum number of resident blocks (in HIP linguo, "workgroup") per multiprocessor (in HIP linguo, "compute units") (used in __launch_bounds__) * Function arguments * --- param_stack: parameter stack array (pointers to global memory): * array of stack entries (index triplets), indicating which elements of * a_data, b_data to multiply and to which element of c_data to add them to * --- stack_size: number of entries (3 integer triplets) in param_stack, * corresponds to the number of block-matrix multiplications to run in total * --- a_data, b_data, c_data (pointers to global memory): * arrays containing the values of matrices A, B, C * Algorithm specificities: * 'DB' stands for double-buffering * In order to limit shared memory utilization (indeed, large shared memory * utilization can limit the number of concurrent thread blocks launched on one * streaming multiprocessor), a_block and b_block are copied to shared memory in * slabs P_a, P_b instead of all at once. * For coalesced writes: slabs of C (P_c with width 'v') are put in shared memory * and only then added to the C in global memory using atomic compare-and-swap */ template __global__ __launch_bounds__(threads, minblocks) void smm_acc_dnt_largeDB1( const int* param_stack, const int stack_size, const double* a_data, const double* b_data, double* c_data) { using namespace ns_smm_acc_dnt_largeDB1; /* Number of parameters per stack entry in parameter stack */ const int npar = 3; /* nrun: number of runs: number of stack entries to process in this thread */ const int nrun = (((blockIdx.x + 1) * grouping) > stack_size) ? stack_size % grouping : grouping; /* Registers to store input slabs during double buffering * If there are too few thread, each thread has to store * multiple elements of the input slabs in its registers. * slab P_a has dimensions (m x w) * slab P_b has dimensions (w x n) * registers are thread-local, so we divide the amount of memory needed to store * the slabs by the number of threads to get the amount of memory that THIS thread needs */ const int mya_size = (w * m + threads - 1) / threads; const int myb_size = (w * n + threads - 1) / threads; const int buff_tmp = MAX((w - 1) * m + ((m + M - 1) / M) * M, m * w + (w - 1) * n + ((n + N - 1) / N) * N); /* v x m = number of elements in P_c */ const int buff_size = MAX(buff_tmp, v * m); /* Registers to buffer/store input slabs P_a, P_b during double-buffering */ double mya[mya_size]; double myb[myb_size]; /* Registers to store the partial result of the tile T of c_block that this thread will compute */ double myc[M * N]; /* Arrays in shared memory * buff: shared memory buffer containing the elements of P_c to be written from regs to smem in slabs */ __shared__ double buff[buff_size]; /* param_stack_s: shared memory buffer containing the stack entries this thread should process * number of stack entries in param_stack_s = grouping, * number of integers per stack entry: 3 */ __shared__ int param_stack_s[npar * grouping]; double* buff_l = buff; /* pointer to the beginning of a_block in buffer */ double* buff_r = &(buff[m * w]); /* pointer to the beginning of b_block in buffer */ /* Set the partial sum (tile T) to zero */ for (int i = 0; i < M * N; i++) myc[i] = 0.0; /* Load and pack stack data for current block from global memory into smem * Get parameter stack entries from index "psp" to "psp + (nrun-1)*npar + 2" * Each triplet indicates the beginning of a submatrix to multiply */ int psp = blockIdx.x * npar * grouping; #pragma unroll 3 for (int i = threadIdx.x; i < nrun; i += threads) { // param_stack is 1-based, convert to 0-based here param_stack_s[i * npar] = __ldg(¶m_stack[psp + i * npar]) - 1; /* value = index in a_data */ param_stack_s[i * npar + 1] = __ldg(¶m_stack[psp + i * npar + 1]) - 1; /* value = index in b_data */ param_stack_s[i * npar + 2] = __ldg(¶m_stack[psp + i * npar + 2]) - 1; /* value = index in c_data */ } /* In each run, we process one stack entry from param_stack_s */ for (int run = 0; run < nrun; run++) { psp = run * npar; syncthreads(); /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the starting indices (i.e. offsets) of block submatrices to multiply */ int srcA = param_stack_s[psp]; int srcB = param_stack_s[psp + 1]; /* Start off double buffering by loading the first * input slab directly from global into shared memory */ load_gmem_into_smem(&a_data[srcA], buff_l, m * w, threads); load_gmem_into_smem(&b_data[srcB], buff_r, n * w, threads); /* Actual double buffering loop: */ for (int t = 0; t < (k / w - 1) * w; t += w) { syncthreads(); /* load next input slab from global memory into registers * increment block submatrices offset to next input slab */ srcA += m * w; srcB += n * w; load_gmem_into_regs(&a_data[srcA], mya, m * w, threads); load_gmem_into_regs(&b_data[srcB], myb, n * w, threads); /* multiply previous slab, which is stored in shared memory, * and accumulate the results in the registers myc */ multiply(buff_l, buff_r, myc, w, m, n, M, N); /* wait for multiplication to be done before overwriting smem buffers in next step */ syncthreads(); /* copy next slab from registers to shared memory */ load_regs_into_smem(mya, buff_l, m * w, threads); load_regs_into_smem(myb, buff_r, n * w, threads); } syncthreads(); /* If the input slab witdh w is not a divisor of k, * a smaller tail-slab of width wa has to be process */ const int wa = k - (k / w) * w; if (wa != 0) { /* is there a tail-slab? */ /* load tail-slab into registers */ srcA += m * w; srcB += n * w; load_gmem_into_regs(&a_data[srcA], mya, m * wa, threads); load_gmem_into_regs(&b_data[srcB], myb, n * wa, threads); } /* multiply last regular slab, which the loop left in shared memory */ multiply(buff_l, buff_r, myc, w, m, n, M, N); syncthreads(); if (wa != 0) { /* is there a tail-slab? */ /* copy tail-slab from register into shared mem */ load_regs_into_smem(mya, buff_l, m * wa, threads); load_regs_into_smem(myb, buff_r, n * wa, threads); syncthreads(); /* multiply the tail-slab */ multiply(buff_l, buff_r, myc, wa, m, n, M, N); syncthreads(); } /* multiplication for this run done * do we have to flush the result tile? */ if (run == nrun - 1 || param_stack_s[psp + 2] != param_stack_s[psp + 2 + npar]) { int srcC = param_stack_s[psp + 2]; syncthreads(); /* results are written in output-slabs of width v */ for (int t = 0; t < (n / v) * v; t += v) { /* copy output slab from registers to shared memory */ store_results_into_smem(myc, buff, t, v, m, n, M, N); syncthreads(); /* Add our results to the accumulator in global memory */ for (int i = threadIdx.x; i < m * v; i += threads) atomicAdd(&c_data[srcC + i], buff[i]); srcC += m * v; syncthreads(); } /* If the output slab witdh v is not a divisor of n, * a smaller tail-slab of width va has to be process */ const int va = n - (n / v) * v; if (va != 0) { /* is there a tail-slab? */ int t = (n / v) * v; store_results_into_smem(myc, buff, t, va, m, n, M, N); syncthreads(); for (int i = threadIdx.x; i < m * va; i += threads) atomicAdd(&c_data[srcC + i], buff[i]); syncthreads(); } } } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB1.py000066400000000000000000000225221472627742600241750ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### from kernels.smm_acc_dnt_base import Kernel class Kernel_dnt_largeDB1(Kernel): """Kernel 'large double-buffering' 1""" algorithm = "largeDB1" algorithm_num = 1 launch_parameters = [ "m", "n", "k", "tile_m", "tile_n", "w", "v", "threads", "grouping", "minblocks", ] def __init__( self, m, n, k, threads, tile_m, tile_n, w, v, grouping, minblocks, perf, source ): self.m = m self.n = n self.k = k self.tile_m = tile_m self.tile_n = tile_n self.w = w self.v = v self.threads = threads self.grouping = grouping self.minblocks = minblocks self.perf = perf self.source = source assert self.threads * self.minblocks <= 2048 min_threads = ((self.m + self.tile_m - 1) // self.tile_m) * ( (self.n + self.tile_n - 1) // self.tile_n ) assert min_threads <= self.threads assert self.tile_m <= self.v assert self.tile_n <= self.w @property def func_signature(self): return ( "smm_acc_dnt_largeDB1" + "< {m}, {n}, {k}, {tile_m}, {tile_n}, {w}, {v}, {threads}, {grouping}, {minblocks} >;\n".format( **self.__dict__ ) ) @staticmethod def promising_parameters( m, n, k, gpu, autotuning, threads=None, grouping=None, minblocks=None, tile_m=None, tile_n=None, w=None, v=None, ): """ Given a certain (m,n,k)-triplet, GPU properties and autotuning properties, return a list of all possible kernel parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple params = [] grouping = 16 for minblocks_ in (1, 2, 4, 8, 12) if minblocks is None else [minblocks]: # for exhaustive search, it should be: range(1, gpu["Thread_Blocks_/_Multiprocessor"] + 1): # but heuristically reduce the search space for threads_ in ( range( gpu["Threads_/_Warp"], gpu["Max_Thread_Block_Size"] + 1, gpu["Threads_/_Warp"], ) if threads is None else [threads] ): if threads_ * minblocks_ > gpu["Threads_/_Multiprocessor"]: continue for tm in range(1, min(12, m + 1)) if tile_m is None else [tile_m]: for tn in range(1, min(12, n + 1)) if tile_n is None else [tile_n]: if tm * tn > 49: continue # heuristic: performance decreases for very large tiles # Number of tiled columns, rows cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm # Minimum number of threads required to have one thread per tile, # i.e., cover the result matrix min_threads = cmax * rmax if threads_ < min_threads: continue if min_threads < (threads_ - 32): continue # heuristic: too many threads unused during calculation for w_ in range(4, (k + 1) // 2, 2) if w is None else [w]: # heuristic: even numbers yield better performance if w_ < tn: continue # invalid: input slap too small if 2 * w_ > k: continue # heuristic: do at least one double-buffering step for v_ in range(2, n + 1, 2) if v is None else [v]: # heuristic: even numbers yield better performance if v_ < tm: continue # invalid: output slab too small # Number of registers n_regs = ( tm * tn + (w_ * m + threads_ - 1) // threads_ + (w_ * n + threads_ - 1) // threads_ ) if n_regs * threads_ * minblocks_ > 15000: continue # heuristic: too many registers used # Max work ("operations") which can be run concurrently max_concurrent_work = max( grouping, m * w_, w_ * n, m * v_, cmax * rmax ) if threads_ > round_up_to_nearest_multiple( max_concurrent_work, gpu["Threads_/_Warp"] ): continue # heuristics: too much concurrency harms performance # Shared memory buffer size buf_sz = max( (w_ - 1) * m + rmax * tm, m * w_ + (w_ - 1) * n + cmax * tn, v_ * m, ) smem_tot = ( buf_sz * autotuning["sizeof_double"] + autotuning["npars"] * grouping * autotuning["sizeof_int"] ) if smem_tot > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue # invalid: uses too much shared memory if ( smem_tot * minblocks_ > gpu["Shared_Memory_/_Multiprocessor_(bytes)"] ): continue # invalid: uses too much shared memory params.append( { "m": m, "n": n, "k": k, "tile_m": tm, "tile_n": tn, "w": w_, "v": v_, "threads": threads_, "grouping": grouping, "minblocks": minblocks_, } ) return params @staticmethod def baseline(m, n, k, gpu, autotuning): """ Given an (m, n, k)-triplet and GPu and autotuning properties, return a set of parameters corresponding to a baseline ("educated guess") of the kernel's optimal parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple grouping = 16 minblk = 2 tm = 2 tn = 2 cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm min_threads = cmax * rmax w = 8 v = 8 while True: base = { "threads": round_up_to_nearest_multiple(min_threads, 32), "grouping": grouping, "minblocks": minblk, "tile_m": tn, "tile_n": tn, "w": w, "v": v, } if ( len( Kernel_dnt_largeDB1.promising_parameters( m, n, k, gpu, autotuning, **base ) ) > 0 ): break else: if w > 1: w /= 2 else: base = Kernel_dnt_largeDB1.promising_parameters( m, n, k, gpu, autotuning )[0] break base.update( dict( [ ("m", m), ("n", n), ("k", k), ("algorithm", "largeDB1"), ("perf", 0), ("source", "predicted"), ] ) ) return base dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB2.h000066400000000000000000000330061472627742600237740ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /*****************************************************************************/ /* Authors: Peter Messmer , */ /* Nikolay Markovskiy */ /* Ole Schuett */ /*****************************************************************************/ #include "smm_acc_common.h" namespace ns_smm_acc_dnt_largeDB2 { /****************************************************************************/ __device__ static inline void load_gmem_into_regs( const double* __restrict__ from, double* dest, const int length, const int threads) { const int NR = (length + threads - 1) / threads; int i = threadIdx.x; /* length >= threads, which is usually given for large blocks with medium tile-sizes */ for (int ri = 0; ri < NR - 1; ri++) { /* loop with fixed bounds */ dest[ri] = __ldg(&from[i]); i += threads; } if (i < length) dest[NR - 1] = __ldg(&from[i]); } /****************************************************************************/ __device__ static inline void load_regs_into_smem(double* from, double* dest, const int length, const int threads) { const int NR = (length + threads - 1) / threads; int i = threadIdx.x; /* length >= threads, which is usually given for large blocks with medium tile-sizes */ for (int ri = 0; ri < NR - 1; ri++) { /* loop with fixed bounds */ dest[i] = from[ri]; i += threads; } if (i < length) dest[i] = from[NR - 1]; } /****************************************************************************/ __device__ static inline void multiply( const double* buff_a, const double* buff_b, double* buff_c, const int w, const int m, const int n, const int M, const int N) { /* There might be more threads than needed for the calculation. * Only the first cmax*rmax threads participate in the calculation. */ const int cmax = (n + N - 1) / N; /* max tile-column */ const int rmax = (m + M - 1) / M; /* max tile-row */ const int c = threadIdx.x / rmax; /* this thread's tile-column */ const int r = threadIdx.x - c * rmax; /* this thread's tile-row */ if (c < cmax && r < rmax) /* is this thread participating? */ for (int l = 0; l < w; l++) for (int i = 0; i < N; i++) for (int j = 0; j < M; j++) buff_c[M * i + j] += buff_a[l * m + M * r + j] * buff_b[l * n + N * c + i]; } /****************************************************************************/ __device__ static inline void store_results_into_smem( double* from, double* dest, const int t, const int v, const int m, const int n, const int M, const int N) { const int rmax = (m + M - 1) / M; /* max tile-row */ const int c = threadIdx.x / rmax; /* this thread's tile-column */ const int r = threadIdx.x - c * rmax; /* this thread's tile-row */ const int ctmp = c * N - t; if (t > c * N - v && t <= (c + 1) * N - 1) for (int i = 0; i < N; i++) if (ctmp + i >= 0 && ctmp + i < v) for (int j = 0; j < M; j++) if (M * r + j < m) { dest[(ctmp + i) * m + M * r + j] = from[M * i + j]; from[M * i + j] = 0.0; /* reset result tile */ } } /****************************************************************************/ __device__ static inline void writeback_results( double* from, double* dest, double* buff, const int m, const int n, const int M, const int N, const int v, const int threads) { /* results are written in output-slabs of width v */ for (int t = 0; t < (n / v) * v; t += v) { /* copy output slab from registers to shared memory */ store_results_into_smem(from, buff, t, v, m, n, M, N); syncthreads(); /* Add our results to the accumulator in global memory */ for (int i = threadIdx.x; i < m * v; i += threads) atomicAdd(&dest[i], buff[i]); dest += m * v; syncthreads(); } /* If the output slab width v is not a divisor of n, * a smaller tail-slab of width va has to be process */ const int va = n - (n / v) * v; if (va != 0) { /* is there a tail-slab? */ int t = (n / v) * v; store_results_into_smem(from, buff, t, va, m, n, M, N); syncthreads(); for (int i = threadIdx.x; i < m * va; i += threads) atomicAdd(&dest[i], buff[i]); syncthreads(); } } } // namespace ns_smm_acc_dnt_largeDB2 /****************************************************************************/ /* * Execution configuration: * gridDim.x = (stack_size + (grouping-1))/grouping * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = threads * threadIdx.x = {0, ..., threads-1} * Execute sparse matrix-matrix multiplication C += A*B * according to a stack parameter list, decomposed into mutliple block * multiplications c_block += a_block * b_block * c_block, dimension (m x n) * a_block, dimension (m x k) * b_block, dimension (k x n) * Template parameters * --- m, n, k: triplet of integers characterising the block multiplication dimensions * --- M, N: dimensions of the tile T (submatrix of c_block) to compute by one thread * --- w: matrices a_block and b_block are processed (i.e. copied from global memory to shared memory) in slabs of width 'w' * --- v: matrix c_block is written back from registers to smem in slabs of width 'v' * --- threads: number of CUDA threads (in HIP linguo, "work items") this kernel is run with * --- grouping: number of stack parameter entries to process per thread block * --- minblocks: the desired minimum number of resident blocks (in HIP linguo, "workgroup") per multiprocessor (in HIP linguo, "compute units") (used in __launch_bounds__) * Function arguments * --- param_stack: parameter stack array (pointers to global memory): * array of stack entries (index triplets), indicating which elements of * a_data, b_data to multiply and to which element of c_data to add them to * --- stack_size: number of entries (3 integer triplets) in param_stack, * corresponds to the number of block-matrix multiplications to run in total * --- a_data, b_data, c_data (pointers to global memory): * arrays containing the values of matrices A, B, C * Algorithm specificities: * 'DB' stands for double-buffering * In order to limit shared memory utilization (indeed, large shared memory * utilization can limit the number of concurrent thread blocks launched on one * streaming multiprocessor), a_block and b_block are copied to shared memory in * slabs P_a, P_b instead of all at once. * For coalesced writes: slabs of C (P_c with width 'v') are put in shared memory * and only then added to the C in global memory using atomic compare-and-swap */ template __global__ void __launch_bounds__(threads, minblocks) smm_acc_dnt_largeDB2(const int* __restrict__ param_stack, const int stack_size, const double* __restrict__ a_data, const double* __restrict__ b_data, double* c_data) { using namespace ns_smm_acc_dnt_largeDB2; const int mw = m * w; const int wn = w * n; const int wa = k - (k / w) * w; const int npar = 3; const int bidx = blockIdx.x; const int tidx = threadIdx.x; /* Registers to store input slabs during double buffering * If there are too few thread, each thread has to store * multiple elements of the input slabs in its registers. * slab P_a has dimensions (m x w) * slab P_b has dimensions (w x n) * registers are thread-local, so we divide the amount of memory needed to store * the slabs by the number of threads to get the amount of memory that THIS thread needs */ const int mya_size = (mw + threads - 1) / threads; const int myb_size = (wn + threads - 1) / threads; const int buff_tmp = MAX((w - 1) * m + ((m + M - 1) / M) * M, mw + (w - 1) * n + ((n + N - 1) / N) * N); /* v x m = number of elements in P_c */ const int buff_size = MAX(buff_tmp, v * m); /* Registers to buffer/store input slabs P_a, P_b during double-buffering */ double mya[mya_size]; double myb[myb_size]; /* Registers to store the partial result of the tile T of c_block that this thread will compute */ double myc[M * N]; int psp, nrun; int srcA, srcB, srcC; /* Arrays in shared memory * param_stack_s: shared memory buffer containing the stack entries this thread should process * number of stack entries in param_stack_s = grouping, * number of integers per stack entry: 3 */ __shared__ int param_stack_s[npar * grouping]; /* buff: shared memory buffer containing the elements of P_c to be written from regs to smem in slabs */ __shared__ double buff[buff_size]; double* buff_l = buff; /* pointer to the beginning of a_block in buffer */ double* buff_r = &(buff[mw]); /* pointer to the beginning of b_block in buffer */ /* nrun: number of runs: number of stack entries to process in this thread */ nrun = grouping; if (((bidx + 1) * grouping) > stack_size) nrun = stack_size % grouping; /* Set the partial sum (tile T) to zero */ for (int i = 0; i < M * N; i++) myc[i] = 0.0; /* Load and pack stack data for current block from global memory into smem * Get parameter stack entries from index "psp" to "psp + (nrun-1)*npar + 2" * Each triplet indicates the beginning of a submatrix to multiply */ psp = bidx * npar * grouping; #pragma unroll 3 for (int i = tidx; i < nrun; i += threads) { // param_stack is 1-based, convert to 0-based here param_stack_s[i * npar] = __ldg(¶m_stack[psp + i * npar]) - 1; param_stack_s[i * npar + 1] = __ldg(¶m_stack[psp + i * npar + 1]) - 1; param_stack_s[i * npar + 2] = __ldg(¶m_stack[psp + i * npar + 2]) - 1; } syncthreads(); psp = 0; /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the starting indices (i.e. offsets) of block submatrices to multiply */ srcA = param_stack_s[psp]; srcB = param_stack_s[psp + 1]; /* Start off double buffering by loading the first data from gmem into registers */ load_gmem_into_regs(&a_data[srcA], mya, mw, threads); load_gmem_into_regs(&b_data[srcB], myb, wn, threads); syncthreads(); /* In each run, we process one stack entry from param_stack_s */ for (int run = 0; run < nrun; run++) { /* load first data for run from regs to smem */ load_regs_into_smem(mya, buff_l, mw, threads); load_regs_into_smem(myb, buff_r, wn, threads); syncthreads(); /* Actual double buffering loop: */ for (int t = 0; t < (k / w - 1) * w; t += w) { /* load next input slab from global memory into registers */ srcA += mw; srcB += wn; load_gmem_into_regs(&a_data[srcA], mya, mw, threads); load_gmem_into_regs(&b_data[srcB], myb, wn, threads); /* multiply previous slab, which is stored in shared memory, * and accumulate the results in the registers myc */ multiply(buff_l, buff_r, myc, w, m, n, M, N); syncthreads(); /* copy next slab from registers to shared memory */ load_regs_into_smem(mya, buff_l, mw, threads); load_regs_into_smem(myb, buff_r, wn, threads); syncthreads(); } if (wa != 0) { /* is there a tail-slab? */ /* If the input slab witdh w is not a divisor of k, * a smaller tail-slab of width wa has to be process * load tail-slab into registers */ srcA += mw; srcB += wn; load_gmem_into_regs(&a_data[srcA], mya, m * wa, threads); load_gmem_into_regs(&b_data[srcB], myb, n * wa, threads); /* multiply last regular slab, which the loop left in shared memory */ multiply(buff_l, buff_r, myc, w, m, n, M, N); syncthreads(); /* copy tail-slab from register into shared mem */ load_regs_into_smem(mya, buff_l, m * wa, threads); load_regs_into_smem(myb, buff_r, n * wa, threads); syncthreads(); } psp += npar; if (run < nrun - 1) { /* If this is not the last run */ /* get the offsets for the a-block and the b-block from the stack */ srcA = param_stack_s[psp]; srcB = param_stack_s[psp + 1]; /* load the data for the next iteration of the loop */ load_gmem_into_regs(&a_data[srcA], mya, mw, threads); load_gmem_into_regs(&b_data[srcB], myb, wn, threads); } if (wa != 0) { /* is there a tail-slab? */ /* multiply the tail-slab */ multiply(buff_l, buff_r, myc, wa, m, n, M, N); } else { /* multiply last regular slab, which the loop left in shared memory */ multiply(buff_l, buff_r, myc, w, m, n, M, N); } syncthreads(); /* multiplication for this run done * do we have to flush the result tile? */ if (run == nrun - 1 || param_stack_s[psp - 1] != param_stack_s[psp + 2]) { srcC = param_stack_s[psp - 1]; writeback_results(myc, &c_data[srcC], buff, m, n, M, N, v, threads); } } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB2.py000066400000000000000000000224771472627742600242070ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### from kernels.smm_acc_dnt_base import Kernel class Kernel_dnt_largeDB2(Kernel): """Kernel 'large double-buffering' 2""" algorithm = "largeDB2" algorithm_num = 2 launch_parameters = [ "m", "n", "k", "tile_m", "tile_n", "w", "v", "threads", "grouping", "minblocks", ] def __init__( self, m, n, k, threads, tile_m, tile_n, w, v, grouping, minblocks, perf, source ): self.m = m self.n = n self.k = k self.tile_m = tile_m self.tile_n = tile_n self.w = w self.v = v self.threads = threads self.grouping = grouping self.minblocks = minblocks self.perf = perf self.source = source assert self.threads * self.minblocks <= 2048 min_threads = ((self.m + self.tile_m - 1) // self.tile_m) * ( (self.n + self.tile_n - 1) // self.tile_n ) assert min_threads <= self.threads assert self.tile_m <= self.v assert self.tile_n <= self.w @property def func_signature(self): return ( "smm_acc_dnt_largeDB2" + "< {m}, {n}, {k}, {tile_m}, {tile_n}, {w}, {v}, {threads}, {grouping}, {minblocks} >;\n".format( **self.__dict__ ) ) @staticmethod def promising_parameters( m, n, k, gpu, autotuning, threads=None, grouping=None, minblocks=None, tile_m=None, tile_n=None, w=None, v=None, ): """ Given a certain (m,n,k)-triplet, GPU properties and autotuning properties, return a list of all possible kernel parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple params = [] grouping = 16 for minblocks_ in (1, 2, 4, 8, 12) if minblocks is None else [minblocks]: # for exhaustive search, it should be: range(1, gpu.maxBLOCKSperSM + 1): # but heuristically reduce the search space for threads_ in ( range( gpu["Threads_/_Warp"], gpu["Max_Thread_Block_Size"] + 1, gpu["Threads_/_Warp"], ) if threads is None else [threads] ): if threads_ * minblocks_ > gpu["Threads_/_Multiprocessor"]: continue for tm in range(1, min(12, m + 1)) if tile_m is None else [tile_m]: for tn in range(1, min(12, n + 1)) if tile_n is None else [tile_n]: if tm * tn > 49: continue # heuristic: performance decreases for very large tiles # Number of tiled columns, rows cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm # Minimum number of threads required to have one thread per tile # i.e., cover the result matrix min_threads = cmax * rmax if threads_ < min_threads: continue if min_threads < (threads_ - 32): continue # heuristic: too many threads unused during calculation for w_ in range(4, (k + 1) // 2, 2) if w is None else [w]: # heuristic: even numbers yield better performance if w_ < tn: continue # invalid: input slap too small if 2 * w_ > k: continue # heuristic: do at least one double-buffering step for v_ in range(4, n + 1, 2) if v is None else [v]: # heuristic: even numbers yield better performance if v_ < tm: continue # invalid: output slab too small # Number of registers n_regs = ( tm * tn + (w_ * m + threads_ - 1) // threads_ + (w_ * n + threads_ - 1) // threads_ ) if n_regs * threads_ * minblocks_ > 15000: continue # heuristic: too many registers used # Max work ("operations") which can be run concurrently max_concurrent_work = max( grouping, m * w_, w_ * n, m * v_, cmax * rmax ) if threads_ > round_up_to_nearest_multiple( max_concurrent_work, gpu["Threads_/_Warp"] ): continue # heuristics: too much concurrency harms performance # Shared memory buffer size buf_sz = max( (w_ - 1) * m + rmax * tm, m * w_ + (w_ - 1) * n + cmax * tn, v_ * m, ) smem_tot = ( buf_sz * autotuning["sizeof_double"] + autotuning["npars"] * grouping * autotuning["sizeof_int"] ) if smem_tot > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue # invalid: uses too much shared memory if ( smem_tot * minblocks_ > gpu["Shared_Memory_/_Multiprocessor_(bytes)"] ): continue # invalid: uses too much shared memory params.append( { "m": m, "n": n, "k": k, "tile_m": tm, "tile_n": tn, "w": w_, "v": v_, "threads": threads_, "grouping": grouping, "minblocks": minblocks_, } ) return params @staticmethod def baseline(m, n, k, gpu, autotuning): """ Given an (m, n, k)-triplet and GPu and autotuning properties, return a set of parameters corresponding to a baseline ("educated guess") of the kernel's optimal parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple grouping = 16 minblk = 2 tm = 2 tn = 2 cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm min_threads = cmax * rmax w = 8 v = 8 while True: base = { "threads": round_up_to_nearest_multiple(min_threads, 32), "grouping": grouping, "minblocks": minblk, "tile_m": tn, "tile_n": tn, "w": w, "v": v, } if ( len( Kernel_dnt_largeDB2.promising_parameters( m, n, k, gpu, autotuning, **base ) ) > 0 ): break else: if w > 1: w /= 2 else: base = Kernel_dnt_largeDB2.promising_parameters( m, n, k, gpu, autotuning )[0] break base.update( dict( [ ("m", m), ("n", n), ("k", k), ("algorithm", "largeDB2"), ("perf", 0), ("source", "predicted"), ] ) ) return base dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_medium.h000066400000000000000000000443241472627742600236770ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /*****************************************************************************/ /* Authors: Peter Messmer , */ /* Nikolay Markovskiy */ /* Simplified, cleanup & refacture: Based on 'cusmm_dnt_small.h' */ /* Andreas Gloess */ /* */ /*****************************************************************************/ #include "smm_acc_common.h" /* * Execution configuration: * gridDim.x = (stack_size + (grouping-1))/grouping * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = threads * threadIdx.x = {0, ..., threads-1} * Execute sparse matrix-matrix multiplication C += A*B * according to a stack parameter list, decomposed into mutliple block * multiplications c_block += a_block * b_block * c_block, dimension (m x n) * a_block, dimension (m x k) * b_block, dimension (k x n) * Template parameters * --- m, n, k: triplet of integers characterising the block multiplication dimensions * --- M, N: dimensions of the tile T (submatrix of c_block) to compute with one thread * --- threads: number of CUDA threads (in HIP linguo, "work items") this kernel is run with * --- grouping: number of stack parameter entries to process per thread block * --- minblocks: the desired minimum number of resident blocks (in HIP linguo, "workgroup") per multiprocessor (in HIP linguo, "compute units") (used in __launch_bounds__) * Function arguments * --- param_stack: parameter stack array (pointers to global memory): * array of stack entries (index triplets), indicating which elements of * a_data, b_data to multiply and to which element of c_data to add them to * --- stack_size: number of entries (3 integer triplets) in param_stack, * corresponds to the number of block-matrix multiplications to run in total * --- a_data, b_data, c_data (pointers to global memory): * arrays containing the values of matrices A, B, C * Algorithm specificities: * - a_block and b_block are not copied directly from global memory to shared memory, * but rather via registers */ template __global__ void __launch_bounds__(threads, minblocks) smm_acc_dnt_medium(const int* __restrict__ param_stack, int stack_size, const double* __restrict__ a_data, const double* __restrict__ b_data, double* c_data) { /* Total number of elements in block matrices */ const int mn = m * n; /* c_block */ const int mk = m * k; /* a_block */ const int kn = n * k; /* b_block */ /* Block and thread index */ const int bidx = blockIdx.x; const int tidx = threadIdx.x; /* Number of columns and rows used to divide c_block into tiles */ const int cmax = (n % N == 0) ? n / N : n / N + 1; const int rmax = (m % M == 0) ? m / M : m / M + 1; /* buff_l and buff_r can overlap in the multiplication step * (still better than 'if' in inner loop, see ^ref1) */ const int buf_tmp = (mk + k * N * cmax < M * rmax * k + 1) ? M * rmax * k + 1 : mk + k * N * cmax; const int buf_sz = (buf_tmp < mn) ? mn : buf_tmp; /* Column and row starting index of the tile T this thread will compute * Each thread computes all elements of one tile T */ const int c = tidx / rmax; const int r = tidx - rmax * c; /* Number of loads to perform by each thread in order to load matrices a_block, b_block into shared memory */ const int load_unroll_factor_1 = mk / threads + 1; const int load_unroll_factor_2 = kn / threads + 1; const int n_mkloads = mk / (load_unroll_factor_1 * threads); const int n_knloads = kn / (load_unroll_factor_2 * threads); /* Remainder */ const int mkloads_remained = (mk - n_mkloads * load_unroll_factor_1 * threads) / threads; const int knloads_remained = (kn - n_knloads * load_unroll_factor_2 * threads) / threads; /* ... */ const int mkloads_tail = ((mkloads_remained + n_mkloads * load_unroll_factor_1) * threads == mk) ? 0 : 1; const int knloads_tail = ((knloads_remained + n_knloads * load_unroll_factor_2) * threads == kn) ? 0 : 1; /* ... */ const int m_loads_to_finish = n_mkloads * (load_unroll_factor_1 * threads) + mkloads_remained * threads; const int n_loads_to_finish = n_knloads * (load_unroll_factor_2 * threads) + knloads_remained * threads; const int left_to_finish_1 = m_loads_to_finish + tidx; const int left_to_finish_2 = n_loads_to_finish + tidx; /* Number of parameters per stack entry in parameter stack */ const int npar = 3; /* If multiple warps (in HIP linguo, "wavefronts") are running a single block multiplication, * synchronization is needed */ const bool need_sync = (mn > warpSize || mk > warpSize || kn > warpSize || threads > warpSize); /* Partial result of the tile T of c_block that this thread will compute */ /* Registers */ double myc[N * M]; /* ... */ double lba_r[load_unroll_factor_1 + mkloads_remained + mkloads_tail]; double lbb_r[load_unroll_factor_2 + knloads_remained + knloads_tail]; /* ... */ const double* __restrict__ buff_l; const double* __restrict__ buff_r; /* psp: parameter stack position: * index in the parameter stack of the first parameter stack entry to be processed by this thread * nrun: number of runs: number of stack entries to process in this thread */ int psp, nrun; bool is_loaded = false; /* Arrays in shared memory *(common to all threads in a thread block, but different from thread-block to thread-block): * param_stack_s: shared memory buffer containing the stack entries this thread should process * number of stack entries in param_stack_s = grouping, * number of integers per stack entry: 3 */ __shared__ int param_stack_s[npar * grouping]; /* buff: shared memory buffer containing a_block (block submatrix of A) and b_block to multiply */ __shared__ double buff[buf_sz]; buff_l = buff; /* pointer to the beginning of a_block in buffer */ buff_r = &(buff[mk]); /* pointer to the beginning of b_block in buffer */ /* Set the number of runs (i.e. how many stack entries to process in this thread) * If the current block is the last block set the number of stack entries to process in * this thread to the remainder of stack_size / grouping */ nrun = grouping; if (((bidx + 1) * grouping) > stack_size) nrun = stack_size % grouping; /* Set the partial sum (tile T) to zero */ /* WHY NO PRAGMA UNROLL ???? */ for (int i = 0; i < M * N; i++) myc[i] = 0.0; /* Load and pack stack data for current block from global memory into smem * Get parameter stack entries from index "psp" to "psp + (nrun-1)*npar + 2" * Each triplet indicates the beginning of a submatrix to multiply */ psp = bidx * npar * grouping; #pragma unroll 3 for (int i = tidx; i < nrun; i += threads) { // param_stack is 1-based, convert to 0-based here param_stack_s[i * npar] = __ldg(¶m_stack[psp + i * npar]) - 1; /* value = index in a_data */ param_stack_s[i * npar + 1] = __ldg(¶m_stack[psp + i * npar + 1]) - 1; /* value = index in b_data */ param_stack_s[i * npar + 2] = __ldg(¶m_stack[psp + i * npar + 2]) - 1; /* value = index in c_data */ } /* Wait until all the data has been loaded */ if (need_sync) syncthreads(); /* In each run, we process one stack entry from param_stack_s */ for (int run = 0; run < nrun; run++) { /* Index in shared memory buffers to read from */ psp = run * npar; int srcA, srcB; if (!is_loaded) { /* If a_block, b_block are not loaded into registers yet */ /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the starting indices (i.e. offsets) of block submatrices to multiply */ srcA = param_stack_s[psp]; srcB = param_stack_s[psp + 1]; /* Copy a_block, b_block from global memory to registers */ if (m == n) { #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } if (left_to_finish_1 < mk) { lba_r[load_unroll_factor_1 + mkloads_remained] = __ldg(&a_data[srcA + left_to_finish_1]); lbb_r[load_unroll_factor_2 + knloads_remained] = __ldg(&b_data[srcB + left_to_finish_2]); } } else { #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); } } #pragma unroll 3 for (int i = tidx; i < n_knloads * (load_unroll_factor_2 * threads); i += load_unroll_factor_2 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_2; l++) { lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); } } #pragma unroll 3 for (int i = n_knloads * (load_unroll_factor_2 * threads) + tidx; i < n_loads_to_finish; i += knloads_remained * threads) { #pragma unroll for (int l = 0; l < knloads_remained; l++) { lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } if (left_to_finish_1 < mk) lba_r[load_unroll_factor_1 + mkloads_remained] = __ldg(&a_data[srcA + left_to_finish_1]); if (left_to_finish_2 < kn) lbb_r[load_unroll_factor_2 + knloads_remained] = __ldg(&b_data[srcB + left_to_finish_2]); } /* Wait until all the data has been loaded to registers */ syncthreads(); } else { is_loaded = false; } /* Copy a_block, b_block from registers to shared memory */ if (m == n) { #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { buff[i + l * threads] = lba_r[l]; buff[i + mk + l * threads] = lbb_r[l]; } } #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { buff[i + l * threads] = lba_r[l]; buff[i + mk + l * threads] = lbb_r[l]; } } if (left_to_finish_1 < mk) { buff[left_to_finish_1] = lba_r[load_unroll_factor_1 + mkloads_remained]; buff[mk + left_to_finish_2] = lbb_r[load_unroll_factor_2 + knloads_remained]; } } else { #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { buff[i + l * threads] = lba_r[l]; } } #pragma unroll 3 for (int i = n_knloads * (load_unroll_factor_2 * threads) + tidx; i < n_loads_to_finish; i += knloads_remained * threads) { #pragma unroll for (int l = 0; l < knloads_remained; l++) { buff[i + mk + l * threads] = lbb_r[l]; } } #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { buff[i + l * threads] = lba_r[l]; } } #pragma unroll 3 for (int i = tidx; i < n_knloads * (load_unroll_factor_2 * threads); i += load_unroll_factor_2 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_2; l++) { buff[i + mk + l * threads] = lbb_r[l]; } } if (left_to_finish_1 < mk) buff[left_to_finish_1] = lba_r[load_unroll_factor_1 + mkloads_remained]; if (left_to_finish_2 < kn) buff[mk + left_to_finish_2] = lbb_r[load_unroll_factor_2 + knloads_remained]; } /* Wait until all the data has been loaded to shared memory */ if (need_sync) syncthreads(); int next_run = run + 1; if (next_run >= nrun) is_loaded = true; if (!is_loaded || (run == 0 && nrun > 1)) { /* Next parameter stack position */ int next_psp = next_run * npar; /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the strting indices of block submatrices to multiply */ srcA = param_stack_s[next_psp]; srcB = param_stack_s[next_psp + 1]; /* Buffering: copy the input data for the next run from global memory to registers */ if (m == n) { #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } if (left_to_finish_1 < mk) { lba_r[load_unroll_factor_1 + mkloads_remained] = __ldg(&a_data[srcA + left_to_finish_1]); lbb_r[load_unroll_factor_2 + knloads_remained] = __ldg(&b_data[srcB + left_to_finish_2]); } } else { #pragma unroll 3 for (int i = tidx; i < n_mkloads * (load_unroll_factor_1 * threads); i += load_unroll_factor_1 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_1; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); } } #pragma unroll 3 for (int i = tidx; i < n_knloads * (load_unroll_factor_2 * threads); i += load_unroll_factor_2 * threads) { #pragma unroll for (int l = 0; l < load_unroll_factor_2; l++) { lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } #pragma unroll 3 for (int i = n_mkloads * (load_unroll_factor_1 * threads) + tidx; i < m_loads_to_finish; i += mkloads_remained * threads) { #pragma unroll for (int l = 0; l < mkloads_remained; l++) { lba_r[l] = __ldg(&a_data[srcA + i + l * threads]); } } #pragma unroll 3 for (int i = n_knloads * (load_unroll_factor_2 * threads) + tidx; i < n_loads_to_finish; i += knloads_remained * threads) { #pragma unroll for (int l = 0; l < knloads_remained; l++) { lbb_r[l] = __ldg(&b_data[srcB + i + l * threads]); } } if (left_to_finish_1 < mk) lba_r[load_unroll_factor_1 + mkloads_remained] = __ldg(&a_data[srcA + left_to_finish_1]); if (left_to_finish_2 < kn) lbb_r[load_unroll_factor_2 + knloads_remained] = __ldg(&b_data[srcB + left_to_finish_2]); } is_loaded = true; } /* Do actual multiplication. */ if (c < cmax && r < rmax) { for (int l = 0; l < k; l++) { /* Loop over all elements c_ij of tile T */ for (int i = 0; i < M; i++) { for (int j = 0; j < N; j++) { /* Compute c_ij = sum_k (a_ik * b_kj) in shared memory */ myc[N * i + j] += buff_l[l * m + M * r + i] * buff_r[l * n + N * c + j]; } } } } if (run == nrun - 1 || param_stack_s[psp + 2] != param_stack_s[psp + 2 + npar]) { /* Index in c_data indicating where to write back matrix elements for this run */ int srcC = param_stack_s[psp + 2]; if (M > 1 || N > 1) { if (need_sync) syncthreads(); /* Decompress results to buffer and set tile elements back to 0 */ if (c < cmax && r < rmax) { for (int i = 0; i < M; i++) { for (int j = 0; j < N; j++) { if (M * r + i < m && N * c + j < n) { buff[(N * c + j) * m + M * r + i] = myc[N * i + j]; myc[N * i + j] = 0.0; } } } } if (need_sync) syncthreads(); /* Add results from shared memory buffer to global C block. */ #pragma unroll for (int i = tidx; i < mn; i += threads) { atomicAdd(&c_data[srcC + i], buff[i]); } } else { /* Add results from registers to global C block. */ #pragma unroll for (int i = tidx; i < mn; i += threads) { atomicAdd(&c_data[srcC + i], myc[0]); } myc[0] = 0.0; } } if (need_sync) syncthreads(); } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_medium.py000066400000000000000000000176021472627742600240770ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### from kernels.smm_acc_dnt_base import Kernel class Kernel_dnt_medium(Kernel): algorithm = "medium" algorithm_num = 3 launch_parameters = [ "m", "n", "k", "tile_m", "tile_n", "threads", "grouping", "minblocks", ] def __init__( self, m, n, k, threads, tile_m, tile_n, grouping, minblocks, perf, source ): self.m = m self.n = n self.k = k self.tile_m = tile_m self.tile_n = tile_n self.threads = threads self.grouping = grouping self.minblocks = minblocks self.perf = perf self.source = source assert self.threads * self.minblocks <= 2048 min_threads = ((self.m + self.tile_m - 1) // self.tile_m) * ( (self.n + self.tile_n - 1) // self.tile_n ) assert min_threads <= self.threads @property def func_signature(self): return ( "smm_acc_dnt_medium" + "<{m}, {n}, {k}, {tile_m}, {tile_n}, {threads}, {grouping}, {minblocks} >;\n".format( **self.__dict__ ) ) @staticmethod def promising_parameters( m, n, k, gpu, autotuning, threads=None, grouping=None, minblocks=None, tile_m=None, tile_n=None, w=None, v=None, ): """ Given a certain (m,n,k)-triplet, GPU properties and autotuning properties, return a list of all possible kernel parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple params = [] for minblocks_ in range(1, 28) if minblocks is None else [minblocks]: # for exhaustive search: range(1, gpu["Thread_Blocks_/_Multiprocessor"] + 1): # heuristic: the optimal minblocks is never > 28 for grouping_ in range(1, 32 + 1, 1) if grouping is None else [grouping]: if m >= 28 and grouping_ not in (3, 4, 5, 24, 26, 29, 32): continue # heuristic: investigate a smaller search space of grouping for large matrices for tm in ( range(1, min(12, m) + 1) if tile_m is None else [tile_m] ): # heuristic: the optimal tile_m is never above 12 for tn in ( range(1, min(12, n) + 1) if tile_n is None else [tile_n] ): # heuristic: the optimal tile_m is never above 12 if tm * tn > 16: continue # heuristic: performance decreases for very large tiles # Number of tiled columns, rows cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm # Max work ("operations") which can be run concurrently max_concurrent_work = max( grouping_, m * k, k * n, m * n, cmax * rmax ) # Minimum number of threads required to have one thread per tile # i.e., cover the result matrix min_threads = cmax * rmax # Shared memory buffer size buf_sz = max(m * n, m * k + k * tn * cmax, tm * rmax * k + 1) smem_tot = ( buf_sz * autotuning["sizeof_double"] + autotuning["npars"] * grouping_ * autotuning["sizeof_int"] ) if smem_tot > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue if ( smem_tot * minblocks_ > gpu["Shared_Memory_/_Multiprocessor_(bytes)"] ): continue # Use all concurrency available: fill warps for threads_ in ( range( gpu["Threads_/_Warp"], gpu["Max_Thread_Block_Size"] + 1, gpu["Threads_/_Warp"], ) if threads is None else [threads] ): if threads_ > round_up_to_nearest_multiple( max_concurrent_work, gpu["Threads_/_Warp"] ): continue # soft: too much concurrency harms performance if threads_ * minblocks_ > gpu["Threads_/_Multiprocessor"]: continue if threads_ < min_threads: continue params.append( { "m": m, "n": n, "k": k, "tile_m": tm, "tile_n": tn, "threads": threads_, "grouping": grouping_, "minblocks": minblocks_, } ) return params @staticmethod def baseline(m, n, k, gpu, autotuning): """ Given an (m, n, k)-triplet and GPu and autotuning properties, return a set of parameters corresponding to a baseline ("educated guess") of the kernel's optimal parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple grp = 16 minblk = 2 tm = 2 tn = 2 cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm min_threads = cmax * rmax while True: base = { "threads": round_up_to_nearest_multiple(min_threads, 32), "grouping": grp, "minblocks": minblk, "tile_m": tn, "tile_n": tn, "w": float("nan"), "v": float("nan"), } if ( len( Kernel_dnt_medium.promising_parameters( m, n, k, gpu, autotuning, **base ) ) > 0 ): break else: grp -= 1 if grp == 0: base = Kernel_dnt_medium.promising_parameters( m, n, k, gpu, autotuning )[0] base.update(dict([("w", float("nan")), ("v", float("nan"))])) break base.update( dict( [ ("m", m), ("n", n), ("k", k), ("algorithm", "medium"), ("perf", 0), ("source", "predicted"), ] ) ) return base dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_small.h000066400000000000000000000232301472627742600235200ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /*****************************************************************************/ /* Authors: Peter Messmer , */ /* Nikolay Markovskiy */ /* Simplified, cleanup & refacture: Based on 'cusmm_dnt_small.h' */ /* Andreas Gloess */ /* */ /*****************************************************************************/ #include "smm_acc_common.h" /* * Execution configuration: * gridDim.x = (stack_size + (grouping-1))/grouping * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = threads * threadIdx.x = {0, ..., threads-1} * Execute sparse matrix-matrix multiplication C += A*B * according to a stack parameter list, decomposed into mutliple block * multiplications c_block += a_block * b_block * c_block, dimension (m x n) * a_block, dimension (m x k) * b_block, dimension (k x n) * Template parameters * --- m, n, k: triplet of integers characterising the block multiplication dimensions * --- M, N: dimensions of the tile T (submatrix of c_block) to compute with one thread * --- threads: number of CUDA threads (in HIP linguo, "work items") this kernel is run with * --- grouping: number of stack parameter entries to process per thread block * --- minblocks: the desired minimum number of resident blocks (in HIP linguo, "workgroup") per multiprocessor (in HIP linguo, "compute units") (used in __launch_bounds__) * Function arguments * --- param_stack: parameter stack array (pointers to global memory): * array of stack entries (index triplets), indicating which elements of * a_data, b_data to multiply and to which element of c_data to add them to * --- stack_size: number of entries (3 integer triplets) in param_stack, * corresponds to the number of block-matrix multiplications to run in total * --- a_data, b_data, c_data (pointers to global memory): * arrays containing the values of matrices A, B, C * Algorithm specificities: * - each thread computes a tile T (of size tile_m * tile_n) of c_block, in order to increase * ILP per thread and given the large number of registers allowed per thread. * - the result tiles do not need to be shared between threads, it is therefore stored in registers * - T get decompressed to shared memory buffer before being written back to global memory via an atomic add */ template __global__ void __launch_bounds__(threads, minblocks) smm_acc_dnt_small(const int* __restrict__ param_stack, int stack_size, const double* __restrict__ a_data, const double* __restrict__ b_data, double* c_data) { /* Total number of elements in block matrices */ const int mn = m * n; /* c_block */ const int mk = m * k; /* a_block */ const int kn = n * k; /* b_block */ /* Block and thread index */ const int bidx = blockIdx.x; const int tidx = threadIdx.x; /* Number of columns and rows used to divide c_block into tiles */ const int cmax = (n % N == 0) ? n / N : n / N + 1; const int rmax = (m % M == 0) ? m / M : m / M + 1; /* buff_l and buff_r can overlap in the multiplication step * (still better than 'if' in inner loop, see ^ref1) */ const int buf_tmp = (mk + k * N * cmax < M * rmax * k + 1) ? M * rmax * k + 1 : mk + k * N * cmax; const int buf_sz = (buf_tmp < mn) ? mn : buf_tmp; /* Column and row starting index of the tile T this thread will compute * Each thread computes all elements of one tile T */ const int c = tidx / rmax; const int r = tidx - c * rmax; /* Number of parameters per stack entry in parameter stack */ const int npar = 3; /* If multiple warps (in HIP linguo, "wavefronts") are running a single block multiplication, * synchronization is needed */ const bool need_sync = (mn > warpSize || mk > warpSize || kn > warpSize || threads > warpSize); /* psp: parameter stack position: * index in the parameter stack of the first parameter stack entry to be processed by this thread * nrun: number of runs: number of stack entries to process in this thread */ int nrun, psp; /* Partial sum of the tile T of block_c that this thread will compute */ double myc[M * N]; /* Arrays in shared memory *(common to all threads in a thread block, but different from thread-block to thread-block): * param_stack_s: shared memory buffer containing the stack entries this thread should process * number of stack entries in param_stack_s = grouping, * number of integers per stack entry: 3 */ __shared__ int param_stack_s[npar * grouping]; /* buff: shared memory buffer containing a_block (block submatrix of A) and b_block to multiply * and to which c-results are decompressed */ __shared__ double buff[buf_sz]; double* buff_l = buff; /* pointer to the beginning of a_block in buffer */ double* buff_r = &buff[mk]; /* pointer to the beginning of b_block in buffer */ /* Set the number of runs (i.e. how many stack entries to process in this thread) * If the current block is the last block set the number of stack entries to process in * this thread to the remainder of stack_size / grouping */ nrun = grouping; if (((bidx + 1) * grouping) > stack_size) nrun = stack_size % grouping; /* Set the partial sum (tile T) to zero */ #pragma unroll for (int i = 0; i < M * N; i++) myc[i] = 0.0; /* Load and pack stack data for current block from global memory into shared memory * Get parameter stack entries from index "psp" to "psp + (nrun-1)*npar + 2" * Each triplet indicates the beginning of a submatrix to multiply */ psp = bidx * npar * grouping; #pragma unroll for (int i = tidx; i < nrun; i += threads) { // param_stack is 1-based, convert to 0-based here param_stack_s[i * npar] = __ldg(¶m_stack[psp + i * npar]) - 1; /* value = index in a_data */ param_stack_s[i * npar + 1] = __ldg(¶m_stack[psp + i * npar + 1]) - 1; /* value = index in b_data */ param_stack_s[i * npar + 2] = __ldg(¶m_stack[psp + i * npar + 2]) - 1; /* value = index in c_data */ } /* Wait until all the data has been loaded */ if (need_sync) syncthreads(); /* In each run, we process one stack entry from param_stack_s */ for (int run = 0; run < nrun; run++) { /* Index in shared memory buffers to read from */ psp = run * npar; /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the strting indices of block submatrices to multiply */ int srcA = param_stack_s[psp]; int srcB = param_stack_s[psp + 1]; int srcC = param_stack_s[psp + 2]; /* Load block matrices a_block and b_block for current block and stack into smem */ if (m == n) { #pragma unroll for (int i = tidx; i < mk; i += threads) { buff_l[i] = __ldg(&a_data[srcA + i]); buff_r[i] = __ldg(&b_data[srcB + i]); } } else { #pragma unroll for (int i = tidx; i < mk; i += threads) { buff_l[i] = __ldg(&a_data[srcA + i]); } #pragma unroll for (int i = tidx; i < kn; i += threads) { buff_r[i] = __ldg(&b_data[srcB + i]); } } /* Wait until all the data has been loaded */ if (need_sync) syncthreads(); /* Do actual multiplication. */ if (c < cmax && r < rmax) { for (int l = 0; l < k; l++) { /* Loop over all elements c_ij of tile T */ #pragma unroll for (int i = 0; i < N; i++) { #pragma unroll for (int j = 0; j < M; j++) { /* Compute c_ij = sum_k (a_ik * b_kj) in shared memory */ myc[M * i + j] += buff_l[l * m + M * r + j] * buff_r[l * n + N * c + i]; } } } } /* last loop or C_idx for next stack entry is different */ if ((run == (nrun - 1)) || (srcC != param_stack_s[psp + 2 + npar])) { if ((M > 1) || (N > 1)) { if (need_sync) syncthreads(); /* Decompress results to buffer and set tile elements back to 0 */ if (c < cmax && r < rmax) { #pragma unroll for (int i = 0; i < N; i++) { #pragma unroll for (int j = 0; j < M; j++) { if (M * r + j < m && N * c + i < n) { buff[(N * c + i) * m + M * r + j] = myc[M * i + j]; myc[M * i + j] = 0.0; } } } } if (need_sync) syncthreads(); /* Add results from shared memory buffer to global C block. */ #pragma unroll for (int i = tidx; i < mn; i += threads) atomicAdd(&c_data[srcC + i], buff[i]); } else { /* Add results from registers to global C block. */ #pragma unroll for (int i = tidx; i < mn; i += threads) atomicAdd(&c_data[srcC + i], myc[0]); myc[0] = 0.0; } } if (need_sync) syncthreads(); } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_small.py000066400000000000000000000165641472627742600237350ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### from kernels.smm_acc_dnt_base import Kernel class Kernel_dnt_small(Kernel): algorithm = "small" algorithm_num = 4 launch_parameters = [ "m", "n", "k", "tile_m", "tile_n", "threads", "grouping", "minblocks", ] def __init__( self, m, n, k, threads, tile_m, tile_n, grouping, minblocks, perf, source ): self.m = m self.n = n self.k = k self.tile_m = tile_m self.tile_n = tile_n self.threads = threads self.grouping = grouping self.minblocks = minblocks self.perf = perf self.source = source @property def func_signature(self): return ( "smm_acc_dnt_small" + "< {m}, {n}, {k}, {tile_m}, {tile_n}, {threads}, {grouping}, {minblocks} >;\n".format( **self.__dict__ ) ) @staticmethod def promising_parameters( m, n, k, gpu, autotuning, threads=None, grouping=None, minblocks=None, tile_m=None, tile_n=None, w=None, v=None, ): """ Given a certain (m,n,k)-triplet, GPU properties and autotuning properties, return a list of all possible kernel parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple # Parameter space: params = [] for minblocks_ in ( range(1, gpu["Thread_Blocks_/_Multiprocessor"] + 1) if minblocks is None else [minblocks] ): for grouping_ in ( range(2, 32 + 1, 1) if grouping is None else [grouping] ): # heuristic: never seen optimal=1 hence start from 2 for tm in ( range(1, min(12, m) + 1) if tile_m is None else [tile_m] ): # heuristic: the optimal tile_m is never above 12 for tn in ( range(1, min(12, n) + 1) if tile_n is None else [tile_n] ): # heuristic: the optimal tile_n is never above 12 if tm * tn > 16: continue # heuristic: performance decreases for very large tiles # Number of tiled columns, rows cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm # Minimum number of threads required to have one thread per tile min_threads = cmax * rmax # Max work ("operations") which can be run concurrently max_concurrent_work = max( grouping_, m * k, k * n, m * n, min_threads ) # Shared memory buffer size buf_sz = max(m * n, m * k + k * tn * cmax, tm * rmax * k + 1) smem_tot = ( buf_sz * autotuning["sizeof_double"] + autotuning["npars"] * grouping_ * autotuning["sizeof_int"] ) if smem_tot > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue if ( smem_tot * minblocks_ > gpu["Shared_Memory_/_Multiprocessor_(bytes)"] ): continue # Use all concurrency available: fill warps for threads_ in ( range( gpu["Threads_/_Warp"], gpu["Max_Thread_Block_Size"] + 1, gpu["Threads_/_Warp"], ) if threads is None else [threads] ): if threads_ > round_up_to_nearest_multiple( max_concurrent_work, gpu["Threads_/_Warp"] ): continue # soft: too much concurrency harms performance if threads_ * minblocks_ > gpu["Threads_/_Multiprocessor"]: continue if threads_ < min_threads: continue params.append( { "m": m, "n": n, "k": k, "tile_m": tm, "tile_n": tn, "threads": threads_, "grouping": grouping_, "minblocks": minblocks_, } ) return params @staticmethod def baseline(m, n, k, gpu, autotuning): """ Given an (m, n, k)-triplet and GPu and autotuning properties, return a set of parameters corresponding to a baseline ("educated guess") of the kernel's optimal parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple grp = 16 minblk = 2 tm = 2 tn = 2 cmax = (n + tn - 1) // tn rmax = (m + tm - 1) // tm min_threads = cmax * rmax base = { "threads": round_up_to_nearest_multiple(min_threads, 32), "grouping": grp, "minblocks": minblk, "tile_m": tn, "tile_n": tn, "w": float("nan"), "v": float("nan"), } if ( len(Kernel_dnt_small.promising_parameters(m, n, k, gpu, autotuning, **base)) > 0 ): base = Kernel_dnt_small.promising_parameters(m, n, k, gpu, autotuning)[0] base.update( dict( [ ("tile_m", float("nan")), ("tile_n", float("nan")), ("w", float("nan")), ("v", float("nan")), ] ) ) base.update( dict( [ ("m", m), ("n", n), ("k", k), ("algorithm", "small"), ("perf", 0), ("source", "predicted"), ] ) ) return base dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_tiny.h000066400000000000000000000174201472627742600233770ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /*****************************************************************************/ /* Authors: Peter Messmer , */ /* Nikolay Markovskiy */ /* Simplified, cleanup & refacture: Based on 'cusmm_dnt_tiny.h' */ /* Andreas Gloess */ /* */ /*****************************************************************************/ #include "smm_acc_common.h" /* * Execution configuration: * gridDim.x = (stack_size + (grouping-1))/grouping * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = threads * threadIdx.x = {0, ..., threads-1} * Execute sparse matrix-matrix multiplication C += A*B * according to a stack parameter list, decomposed into mutliple block * multiplications c_block += a_block * b_block * c_block, dimension (m x n) * a_block, dimension (m x k) * b_block, dimension (k x n) * Template parameters * --- m, n, k: triplet of integers characterising the block multiplication dimensions * --- threads: number of CUDA threads (in HIP linguo, "work items") this kernel is run with * --- grouping: number of stack parameter entries to process per thread block * --- minblocks: the desired minimum number of resident blocks (in HIP linguo, "workgroup") per multiprocessor (in HIP linguo, "compute units") (used in __launch_bounds__) * Function arguments * --- param_stack: parameter stack array (pointers to global memory): * array of stack entries (index triplets), indicating which elements of * a_data, b_data to multiply and to which element of c_data to add them to * --- stack_size: number of entries (3 integer triplets) in param_stack, * corresponds to the number of block-matrix multiplications to run in total * --- a_data, b_data, c_data (pointers to global memory): * arrays containing the values of matrices A, B, C * Algorithm specificities: * - optimized for block matrices that fit entirely into shared memory * - each element of c_block is computed by one thread * - no overlap between computation and memory loads */ template __global__ void __launch_bounds__(threads, minblocks) smm_acc_dnt_tiny(const int* __restrict__ param_stack, int stack_size, const double* __restrict__ a_data, const double* __restrict__ b_data, double* c_data) { /* Total number of elements in block matrices */ const int mn = m * n; /* c_block */ const int mk = m * k; /* a_block */ const int kn = n * k; /* b_block */ /* Block and thread index */ const int bidx = blockIdx.x; const int tidx = threadIdx.x; /* Column and row index of the block matrix c_block that this thread will compute * Each thread computes exactly one element of block_c */ const int c = tidx / m; const int r = tidx - c * m; /* Number of parameters per stack entry in parameter stack */ const int npar = 3; /* If multiple warps (in HIP linguo, "wavefronts") are running a single block multiplication, * synchronization is needed */ const bool need_sync = (mn > warpSize || mk > warpSize || kn > warpSize || threads > warpSize); /* psp: parameter stack position: * index in the parameter stack of the first parameter stack entry to be processed by this thread * nrun: number of runs: number of stack entries to process in this thread */ int psp, nrun; /* Partial sum of the element of block_c that this thread will compute */ double myc; /* Arrays in shared memory * (common to all threads in a thread block, but different from thread-block to thread-block): * param_stack_s: shared memory buffer containing the stack entries this thread should process * number of stack entries in param_stack_s = grouping, * number of integers per stack entry: 3 */ __shared__ int param_stack_s[npar * grouping]; /* buff_a, buff_b: shared memory buffer containing a_block (block submatrix of A), * resp. b_block to multiply */ __shared__ double buff_a[mk]; __shared__ double buff_b[kn]; /* Set the number of runs (i.e. how many stack entries to process in this thread) * If the current block is the last block, set the number of stack entries to process in * this thread to the remainder of stack_size / grouping */ nrun = grouping; if (((bidx + 1) * grouping) > stack_size) nrun = stack_size % grouping; /* Set the partial sum to zero */ myc = 0.0; /* Load and pack stack data for current block from global memory into shared memory * Get parameter stack entries from index "psp" to "psp + (nrun-1)*npar + 2" * Each triplet indicates the beginning of a submatrix to multiply */ psp = bidx * npar * grouping; #pragma unroll for (int i = tidx; i < nrun; i += threads) { // param_stack is 1-based, convert to 0-based here param_stack_s[i * npar] = __ldg(¶m_stack[psp + i * npar]) - 1; /* value = index in a_data */ param_stack_s[i * npar + 1] = __ldg(¶m_stack[psp + i * npar + 1]) - 1; /* value = index in b_data */ param_stack_s[i * npar + 2] = __ldg(¶m_stack[psp + i * npar + 2]) - 1; /* value = index in c_data */ } /* Wait until all the data has been loaded */ if (need_sync) syncthreads(); /* In each run, we process one stack entry from param_stack_s */ for (int run = 0; run < nrun; run++) { /* Parameter stack position: index in shared memory buffers to read from */ psp = npar * run; /* Index in a_data, b_data and c_data arrays * indicating where to fetch resp. write back matrix elements for this run * srcA, B, C corresponding to the starting indices of block submatrices to multiply */ int srcA = param_stack_s[psp]; int srcB = param_stack_s[psp + 1]; int srcC = param_stack_s[psp + 2]; /* Load block matrices a_block and b_block for current block and stack from global memory into shared memory * (no overlap between computation and loading) * once an element s loaded into shared memory, it is available for all threads of the thread block to use */ if (m == n) { #pragma unroll for (int i = tidx; i < mk; i += threads) { buff_a[i] = __ldg(&a_data[srcA + i]); buff_b[i] = __ldg(&b_data[srcB + i]); } } else { #pragma unroll for (int i = tidx; i < mk; i += threads) { buff_a[i] = __ldg(&a_data[srcA + i]); } #pragma unroll for (int i = tidx; i < kn; i += threads) { buff_b[i] = __ldg(&b_data[srcB + i]); } } /* Wait until all the data has been loaded */ if (need_sync) syncthreads(); if (tidx < mn) { /* Compute c_ij = sum_k (a_ik * b_kj) in shared memory */ #pragma unroll for (int l = 0; l < k; l++) { myc += buff_a[l * m + r] * buff_b[l * n + c]; } /* Store result in global memory without conflicting with other concurrent writes */ atomicAdd(&c_data[srcC + tidx], myc); myc = 0.0; } if (need_sync) syncthreads(); } } dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_dnt_tiny.py000066400000000000000000000136541472627742600236050ustar00rootroot00000000000000# -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### from kernels.smm_acc_dnt_base import Kernel class Kernel_dnt_tiny(Kernel): algorithm = "tiny" algorithm_num = 5 launch_parameters = ["m", "n", "k", "threads", "grouping", "minblocks"] def __init__(self, m, n, k, threads, grouping, minblocks, perf, source): self.m = m self.n = n self.k = k self.threads = threads self.grouping = grouping self.minblocks = minblocks self.perf = perf self.source = source assert self.m * self.n <= self.threads @property def func_signature(self): return "smm_acc_dnt_tiny< {m}, {n}, {k}, {threads}, {grouping}, {minblocks} >;\n".format( **self.__dict__ ) @staticmethod def promising_parameters( m, n, k, gpu, autotuning, threads=None, grouping=None, minblocks=None, tile_m=None, tile_n=None, w=None, v=None, ): """ Given a certain (m,n,k)-triplet, GPU properties and autotuning properties, return a list of all possible kernel parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple # Shared memory buffer size buf_sz = k * ( m + n ) # number of elements in the a_block buffer = mk, and in the b_block buffer = kn # Minimum number of threads required to cover the result matrix c min_threads = m * n # Parameter space: params = [] for minblocks_ in ( range(1, gpu["Thread_Blocks_/_Multiprocessor"] + 1) if minblocks is None else [minblocks] ): # heuristic: never seen optimal=1 hence start from 2 for grouping_ in range(2, 32 + 1, 1) if grouping is None else [grouping]: # Max work ("operations") which can be run concurrently max_concurrent_work = max(grouping_, m * k, k * n, m * n) # Shared memory utilisation (bytes) smem_tot = ( buf_sz * autotuning["sizeof_double"] + autotuning["npars"] * grouping_ * autotuning["sizeof_int"] ) if smem_tot > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue if smem_tot * minblocks_ > gpu["Max_Shared_Memory_/_Block_(bytes)"]: continue # Use all concurrency available: fill warps for threads_ in ( range( gpu["Threads_/_Warp"], gpu["Max_Thread_Block_Size"] + 1, gpu["Threads_/_Warp"], ) if threads is None else [threads] ): if threads_ > round_up_to_nearest_multiple( max_concurrent_work, gpu["Threads_/_Warp"] ): continue # soft: too much concurrency harms performance if threads_ * minblocks_ > gpu["Threads_/_Multiprocessor"]: continue if threads_ < min_threads: continue params.append( { "m": m, "n": n, "k": k, "threads": threads_, "grouping": grouping_, "minblocks": minblocks_, } ) return params @staticmethod def baseline(m, n, k, gpu, autotuning): """ Given an (m, n, k)-triplet and GPu and autotuning properties, return a set of parameters corresponding to a baseline ("educated guess") of the kernel's optimal parameters """ from kernels.smm_acc_dnt_base import round_up_to_nearest_multiple grp = 16 minblk = 2 min_threads = m * n base = { "threads": round_up_to_nearest_multiple(min_threads, 32), "grouping": grp, "minblocks": minblk, "tile_m": float("nan"), "tile_n": float("nan"), "w": float("nan"), "v": float("nan"), } if ( len(Kernel_dnt_tiny.promising_parameters(m, n, k, gpu, autotuning, **base)) > 0 ): base = Kernel_dnt_tiny.promising_parameters(m, n, k, gpu, autotuning)[0] base.update( dict( [ ("tile_m", float("nan")), ("tile_n", float("nan")), ("w", float("nan")), ("v", float("nan")), ] ) ) base.update( dict( [ ("m", m), ("n", n), ("k", k), ("algorithm", "tiny"), ("perf", 0), ("source", "predicted"), ] ) ) return base dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_predict.py000066400000000000000000000740031472627742600234020ustar00rootroot00000000000000#################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import numpy as np from kernels.smm_acc import ( # noqa: F401 kernel_algorithm, gpu_architectures, params_dict_to_kernel, compatible_mnk, ) # =============================================================================== # Lists of derived parameters to use as training data for the predictive modelling # Some of the computable features are commented out because they are constant or (almost) linearly dependent on another # feature, and therefore they do not contribute to the decision tree model. raw_parameters = [ "m", "n", "k", "threads_per_blk", "grouping", "minblocks", "tile_m", "tile_n", "w", "v", "perf (Gflop/s)", ] derived_parameters = { "common": [ "perf_scaled", # 'Gflops', # linearly dependent on mxnxk "mxnxk", "size_a", "size_b", "size_c", # 'nblks', 'nthreads', # constant value for largeDB, since the grouping is always = 16 "sm_desired", # 'warps_per_blk', 'nwarps', # linearly dependent on threads, nthreads # 'ru_param_stack_unroll_factor', # constant values for each algo ], "tiny": [ "nblks", "nthreads", # tiny, small, medium: resource occupation "ru_tinysmallmed_unroll_factor_a", "ru_tinysmallmed_unroll_factor_a_total", "ru_tinysmallmed_unroll_factor_b", "ru_tinysmallmed_unroll_factor_b_total", "ru_tinysmallmed_unroll_factor_c_total", # tiny: resource occupation "ru_tiny_max_parallel_work", "ru_tiny_smem_per_block", # 'ru_tiny_min_threads', # equal to size_c # 'ru_tiny_nblks_per_sm', # always = 32, so also removing: 'ru_tiny_nwarps_per_sm', 'ru_tiny_occupancy' "ru_tiny_nsm", # 'ru_tiny_ngpu', # highly correlated with ru_tiny_n_sm # tiny: performance counter estimations based on: # Kothapalli, Kishore & Mukherjee, Rishabh & Rehman, M & Patidar, Suryakant & J. Narayanan, P & Srinathan, Kannan. 2009 # A performance prediction model for the CUDA GPGPU platform. 16th International Conference onHigh Performance Computing # HiPC 2009 - Proceedings. 463-472. 10.1109/HIPC.2009.5433179. "tiny_estimate_Nmem", "tiny_estimate_perf", ], "small": [ "nblks", "nthreads", # tiny, small, medium: resource occupation "ru_tinysmallmed_unroll_factor_a", "ru_tinysmallmed_unroll_factor_a_total", "ru_tinysmallmed_unroll_factor_b", "ru_tinysmallmed_unroll_factor_b_total", "ru_tinysmallmed_unroll_factor_c_total", # small, medium: resource occupation "ru_smallmed_unroll_factor_c", "ru_smallmed_loop_matmul", "ru_smallmed_max_parallel_work", # 'ru_smallmed_buf_size', # highly correlated with ru_smallmed_smem_per_block "ru_smallmed_smem_per_block", "ru_smallmed_regs_per_thread", # small, medium, large: resource occupation "ru_smallmedlarge_cmax", "ru_smallmedlarge_rmax", "ru_smallmedlarge_T", "ru_smallmedlarge_min_threads", ], "medium": [ "nblks", "nthreads", # tiny, small, medium: resource occupation "ru_tinysmallmed_unroll_factor_a", "ru_tinysmallmed_unroll_factor_a_total", "ru_tinysmallmed_unroll_factor_b", "ru_tinysmallmed_unroll_factor_b_total", "ru_tinysmallmed_unroll_factor_c_total", # medium: resource occupation # 'load_unroll_factor_1', 'load_unroll_factor_2', # highly correlated with ru_tinysmallmed_unroll_factor_a,b # 'n_mkloads', 'n_knloads', # constant value # small, medium: resource occupation "ru_smallmed_unroll_factor_c", "ru_smallmed_loop_matmul", "ru_smallmed_max_parallel_work", # 'ru_smallmed_buf_size', # highly correlated with ru_smallmed_smem_per_block "ru_smallmed_smem_per_block", "ru_smallmed_regs_per_thread", # small, medium, large: resource occupation "ru_smallmedlarge_cmax", "ru_smallmedlarge_rmax", "ru_smallmedlarge_T", "ru_smallmedlarge_min_threads", ], "largeDB1": [ # largeDB: resource occupation "ru_large_Pa", "ru_large_Pb", "ru_large_unroll_factor_a", "ru_large_unroll_factor_b", "ru_large_unroll_factor_c", "ru_large_loop_matmul", "ru_large_max_concurrent_work", "ru_large_n_DB_iter", "ru_large_regs_per_thread", # 'ru_large_buf_size', # highly correlated with ru_large_smem_per_block "ru_large_smem_per_block", # small, medium, large: resource occupation "ru_smallmedlarge_cmax", "ru_smallmedlarge_rmax", "ru_smallmedlarge_T", "ru_smallmedlarge_min_threads", ], "largeDB2": [ # largeDB: resource occupation "ru_large_Pa", "ru_large_Pb", "ru_large_unroll_factor_a", "ru_large_unroll_factor_b", "ru_large_unroll_factor_c", "ru_large_loop_matmul", "ru_large_max_concurrent_work", "ru_large_n_DB_iter", "ru_large_regs_per_thread", # 'ru_large_buf_size', # highly correlated with ru_large_smem_per_block "ru_large_smem_per_block", # small, medium, large: resource occupation "ru_smallmedlarge_cmax", "ru_smallmedlarge_rmax", "ru_smallmedlarge_T", "ru_smallmedlarge_min_threads", ], } # =============================================================================== def get_max_performances_per_mnk(data): """ data: pandas DataFrame containing columns "m", "n", "k", "perf (Gflop/s)" Construct dictionary: keys: (m, n, k)-tuple, values: maximum performance found in this data chunk for this given (m, n, k) """ # Get list of different (m, n, k)s occurring in this chunk of data data["mnk_"] = list(zip(data["m"], data["n"], data["k"])) mnks = np.unique(data["mnk_"]) # Get max. performance per (m, n, k) max_perf = dict() for mnk in mnks: # Get indices corresponding to this mnk idx_mnk = np.where(data["mnk_"] == mnk)[0].tolist() # Get performances per mnk perf_mnk_algo = data["perf (Gflop/s)"].values[idx_mnk] # Store maxperf maxperf = float( perf_mnk_algo.max(axis=0) ) # max. performance found through autotuning max_perf[mnk] = maxperf return max_perf # =============================================================================== def get_baseline_performances_per_mnk(data, algorithm, gpu, autotuning): """ data: pandas DataFrame containing columns "m", "n", "k", "perf (Gflop/s)" algorithm: algorithm for which to get the baseline performance gpu: gpu properties autotuning: autotuning properties Construct dictionary: keys: (m, n, k)-tuple, values: baseline performance for this given (m, n, k) and the given algorithm """ # Get list of different (m, n, k)s occurring in this instance data["mnk_"] = list(zip(data["m"], data["n"], data["k"])) mnks = np.unique(data["mnk_"]) # Get baseline performance per (m, n, k) baseline_perf = dict() for mnk in mnks: m, n, k = mnk baseline_pars = kernel_algorithm[algorithm].baseline(m, n, k, gpu, autotuning) # Look for this configuration in the data. # If found, save it. Otherwise, skip: it must be in a different data chunk if algorithm == "tiny": idx_baseline = data[ (data.m == baseline_pars["m"]) & (data.n == baseline_pars["n"]) & (data.k == baseline_pars["k"]) & (data.threads == baseline_pars["threads"]) & (data.grouping == baseline_pars["grouping"]) & (data.minblocks == baseline_pars["minblocks"]) ].index.tolist() elif algorithm in ["small", "medium"]: idx_baseline = data[ (data.m == baseline_pars["m"]) & (data.n == baseline_pars["n"]) & (data.k == baseline_pars["k"]) & (data.threads == baseline_pars["threads"]) & (data.grouping == baseline_pars["grouping"]) & (data.minblocks == baseline_pars["minblocks"]) & (data.tile_m == baseline_pars["tile_m"]) & (data.tile_n == baseline_pars["tile_n"]) ].index.tolist() elif algorithm in ["largeDB1", "largeDB2"]: idx_baseline = data[ (data.m == baseline_pars["m"]) & (data.n == baseline_pars["n"]) & (data.k == baseline_pars["k"]) & (data.threads == baseline_pars["threads"]) & (data.grouping == baseline_pars["grouping"]) & (data.minblocks == baseline_pars["minblocks"]) & (data.tile_m == baseline_pars["tile_m"]) & (data.tile_n == baseline_pars["tile_n"]) & (data.w == baseline_pars["w"]) & (data.v == baseline_pars["v"]) ].index.tolist() else: raise AssertionError(f"Cannot recognize algorithm: {algorithm}") if len(idx_baseline) == 1: idx_baseline = idx_baseline[0] baseline_perf[mnk] = data["perf (Gflop/s)"][idx_baseline] elif len(idx_baseline) > 1: raise AssertionError( "Found more than one corresponding index: " + str(idx_baseline) ) else: pass # if none were found, they're in another data chunk. Do nothing. return baseline_perf # =============================================================================== class PredictiveParameters: """ Class handling predictive features for the predictive modelling of libsmm_acc's performance """ def __init__( self, params_df, gpu, autotuning, max_performances, partial_initialization=False ): """ params_df: pandas Dataframe where each row corresponds to a kernel parameter set """ assert "m" in params_df.columns.values assert "n" in params_df.columns.values assert "k" in params_df.columns.values self.gpu = gpu # GPU card properties self.autotuning = autotuning # autotuning properties self.max_performances = max_performances # dictionary of max. performances # keys: (m, n, k)-tuple, values: maximum performance # found over all algorithms for this given (m, n, k) if not partial_initialization: assert ( "threads" in params_df.columns.values ), "Missing column: threads. Available columns:\n" + str( params_df.columns.values ) assert ( "grouping" in params_df.columns.values ), "Missing column: grouping. Available columns:\n" + str( params_df.columns.values ) assert ( "minblocks" in params_df.columns.values ), "Missing column: minblocks. Available columns:\n" + str( params_df.columns.values ) algos = np.unique(params_df["algorithm"].values) assert len(algos) == 1 algo = algos[0] if algo in ["small", "medium", "largeDB1", "largeDB2"]: assert ( "tile_m" in params_df.columns.values ), "Missing column: tile_m. Available columns:\n" + str( params_df.columns.values ) assert ( "tile_n" in params_df.columns.values ), "Missing column: tile_n. Available columns:\n" + str( params_df.columns.values ) if algo in ["largeDB1", "largeDB2"]: assert ( "w" in params_df.columns.values ), "Missing column: w. Available columns:\n" + str( params_df.columns.values ) assert ( "v" in params_df.columns.values ), "Missing column: v. Available columns:\n" + str( params_df.columns.values ) self.params = params_df def get(self, feature_name): """Generic function to compute any feature given by name""" if feature_name not in self.params.columns.values: if feature_name != "perf_scaled": # not vectorizable vget = getattr(self, f"get_{feature_name}") else: vget = np.vectorize(getattr(self, f"get_{feature_name}")) feature_val = vget() else: feature_val = self.params[feature_name].values return feature_val def get_features(self, feature_names): """ Compute a list of features given by name and return them as a pandas Dataframe. :param feature_names: list of names of features to compute """ for feat in feature_names: self.params.loc[:, feat] = self.get(feat) return self.params[feature_names] # =============================================================================== # Performances def get_perf_scaled(self): """ Scale raw performances in [Gflop/s] between 0 and 1, where 0 = 0 Gflop/s 1 = performance equal to autotuned maximum FOR ALL ALGORITHMS :return: numpy array of scaled performances """ def scale_perf(perf, mnk): """For a given mnk and a given performance on this mnk, return the scaled performance""" return round(perf / self.max_performances[mnk], 6) vec_scale_perf = np.vectorize(scale_perf) ret = vec_scale_perf(self.get("perf (Gflop/s)"), self.get("mnk_string")) return ret # =============================================================================== # Matrix sizes def get_size_a(self): """Size of matrix A (first operand of A * B = C)""" return self.get("m") * self.get("k") # int def get_size_b(self): """Size of matrix B (second operand of A * B = C)""" return self.get("k") * self.get("n") # int def get_size_c(self): """Size of matrix B (result of of A * B = C)""" return self.get("m") * self.get("n") # int def get_mnk_string(self): """Return (m, n, k) as a descriptive string""" return [ f"{m}x{n}x{k}" for m, n, k in zip(self.get("m"), self.get("n"), self.get("k")) ] # str def get_mnk(self): """Return (m, n, k) as a tuple""" return self.get("m"), self.get("n"), self.get("k") # (int, int, int) def get_mxnxk(self): """Return the product m*n*k""" return self.get("m") * self.get("n") * self.get("k") # int # =============================================================================== # Launch parameters def get_need_sync(self): """(mn > warp_size || mk > warp_size || kn > warp_size || threads > warp_size)""" return ( np.where(self.get("size_c") > self.gpu["Threads_/_Warp"], True, False) | np.where(self.get("size_a") > self.gpu["Threads_/_Warp"], True, False) | np.where(self.get("size_b") > self.gpu["Threads_/_Warp"], True, False) | np.where(self.get("threads") > self.gpu["Threads_/_Warp"], True, False) ) # bool def get_nblks(self): """Number of thread blocks needed to multiply all matrices on the stack""" return np.ceil(self.autotuning["stack_size"] / self.get("grouping")).astype( "int" ) # int def get_warps_per_blk(self): """Number of warps per block""" return np.ceil(self.get("threads") / self.gpu["Threads_/_Warp"]).astype( "int" ) # int def get_nwarps(self): """Total number of warps needed to multiply all matrices on the stack""" return self.get("warps_per_blk") * self.get("nblks") # int def get_sm_desired(self): """ Number of multiprocessors desired to multiply all matrices on the stack. For more details, see https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html#launch-bounds """ return np.ceil(self.get("nblks") / self.get("minblocks")).astype("int") # int def get_threads_per_blk(self): """Number of threads per block. Sometimes named 'threads', sometimes 'threads_per_blk'""" return self.get("threads") # int def get_nthreads(self): """Total number of threads needed to multiply all matrices on the stack""" return self.get("threads") * self.get("nblks") # int # =============================================================================== # Resource usage (common) def get_ru_param_stack_unroll_factor(self): """Number of executions of the body of the loop that loads data from the parameter stack""" return np.ceil(self.get("grouping") / self.get("threads")).astype("int") # int def get_n_iter(self): """ Number of benchmark repetitions in autotuning procedure. Corresponds to the variable `n_iter` in function `libcusmm_benchmark` in file `libcusmm_benchmark.cu` """ return np.maximum( 3, (12500 // (self.get("m") * self.get("n") * self.get("k"))) ) # int def get_Gflops(self): """Number of floating point operations in [Gflops] carried out during autotuning""" return ( self.get("n_iter") * self.autotuning["stack_size"] * self.get("m") * self.get("n") * self.get("k") * 2 * 10 ** (-9) ) # float # =============================================================================== # Resource occupancy estimations def get_nblocks_per_sm_lim_blks_warps(self): """Resource occupations in terms of warps and blocks (Follows CUDA calculator sheet)""" return np.minimum( self.gpu["Thread_Blocks_/_Multiprocessor"], np.floor(self.gpu["Warps_/_Multiprocessor"] / self.get("warps_per_blk")), ) # int # =============================================================================== # Resource usage (tiny, small, medium) def get_ru_tinysmallmed_unroll_factor_a(self): """loop unroll factor of the loop on m*k""" return np.ceil(self.get("size_a") / self.get("threads")).astype("int") # int def get_ru_tinysmallmed_unroll_factor_b(self): """loop unroll factor of the loop on k*m""" return np.ceil(self.get("size_b") / self.get("threads")).astype("int") # int def get_ru_tinysmallmed_unroll_factor_a_total(self): """loop unroll factor multiplied by number of times the loop is run""" return self.get("ru_tinysmallmed_unroll_factor_a") * self.get("grouping") # int def get_ru_tinysmallmed_unroll_factor_b_total(self): """loop unroll factor multiplied by number of times the loop is run""" return self.get("ru_tinysmallmed_unroll_factor_b") * self.get("grouping") # int def get_ru_tinysmallmed_unroll_factor_c_total(self): """loop unroll factor of the loop writing back to C multiplied by number of times the loop is run""" return self.get("k") * self.get("grouping") # int # =============================================================================== # Resource usage (tiny) def get_ru_tiny_max_parallel_work(self): """Total number of iterations in each loop""" return np.maximum.reduce( [ self.get("grouping"), self.get("size_a"), self.get("size_b"), self.get("size_c"), ] ) # int def get_ru_tiny_min_threads(self): """Minimum number of threads required to run the kernel and produce correct results""" return self.get("size_c") # int def get_ru_tiny_buf_size(self): """Buffer size""" return self.get("k") * (self.get("m") + self.get("n")) # int def get_ru_tiny_smem_per_block(self): """Shared memory usage per block (estimate)""" return (self.get("ru_tiny_buf_size") * self.autotuning["sizeof_double"]) + ( self.autotuning["npars"] * self.get("grouping") * self.autotuning["sizeof_int"] ) # int def get_ru_tiny_nblks_per_sm(self): """ Occupancy estimation: assumption (verified on a sample of mnks): nblks is always limited by number of threads for algorithm tiny """ return self.get("nblocks_per_sm_lim_blks_warps") # int def get_ru_tiny_nwarps_per_sm(self): """Number of wars per multiprocessor""" return self.get("ru_tiny_nblks_per_sm") * self.get("warps_per_blk") # int def get_ru_tiny_nsm(self): """Number of multiprocessors""" return np.ceil(self.get("nblks") / self.get("ru_tiny_nblks_per_sm")).astype( "int" ) # int def get_ru_tiny_ngpu(self): """Number of GPUs""" return np.ceil(self.get("ru_tiny_nsm") / self.gpu["Multiprocessors"]).astype( "int" ) # int def get_ru_tiny_occupancy(self): return ( self.get("ru_tiny_nwarps_per_sm") / self.gpu["Warps_/_Multiprocessor"] ) # float def get_tiny_estimate_Nmem_shared(self): """ Estimation of the number of cycles required for all the shared memory accesses by a thread, based on Kothapalli et al., "A performance prediction model for the CUDA GPGPU platform" """ return 3 * self.get("grouping") + self.get("grouping") * ( 3 + self.get("ru_tinysmallmed_unroll_factor_a") + self.get("ru_tinysmallmed_unroll_factor_b") + 2 * self.get("k") ) # int def get_tiny_estimate_Nmem_global(self): """ Estimation of the number of cycles required for all the global memory accesses by a thread, based on Kothapalli et al., "A performance prediction model for the CUDA GPGPU platform" """ return 3 * self.get("grouping") + self.get("grouping") * ( self.get("ru_tinysmallmed_unroll_factor_a") + self.get("ru_tinysmallmed_unroll_factor_b") ) # int def get_tiny_estimate_Nmem(self): """ Estimation of the number of cycles required for all the memory accesses (shared and global) by a thread, based on Kothapalli et al., "A performance prediction model for the CUDA GPGPU platform" """ return self.gpu["Global_memory_access_latency"] * self.get( "tiny_estimate_Nmem_global" ) + self.gpu["Shared_memory_access_latency"] * self.get( "tiny_estimate_Nmem_shared" ) # int def get_tiny_estimate_perf(self): """ Estimation of the kernel's performance, based on Kothapalli et al., "A performance prediction model for the CUDA GPGPU platform" """ c_K = self.get("nblks") * self.get("threads") * self.get("tiny_estimate_Nmem") return ( self.get("Gflops") / c_K ) # ignore clock rate since it is a constant factor # float # =============================================================================== # Resource usage (small, medium, large) def get_ru_smallmedlarge_cmax(self): return np.ceil(self.get("n") / self.get("tile_n")).astype("int") # int def get_ru_smallmedlarge_rmax(self): return np.ceil(self.get("m") / self.get("tile_m")).astype("int") # int def get_ru_smallmedlarge_T(self): return self.get("tile_m") * self.get("tile_n") # int def get_ru_smallmedlarge_min_threads(self): return self.get("ru_smallmedlarge_cmax") * self.get( "ru_smallmedlarge_rmax" ) # int # =============================================================================== # Resource usage estimation and loop counts (small, medium) def get_ru_smallmed_tm_max(self): return self.get("m") # int def get_ru_smallmed_tn_max(self): return self.get("n") # int def get_ru_smallmed_unroll_factor_c(self): """loop unroll factor of the loop on m*n""" return np.ceil(self.get("size_c") / self.get("threads")).astype("int") # int def get_ru_smallmed_loop_matmul(self): """Actual multiplication loop""" return self.get("k") * self.get("tile_m") * self.get("tile_n") # int def get_ru_smallmed_max_parallel_work(self): """Maximum parallel work""" return np.maximum.reduce( [ self.get("grouping"), self.get("size_a"), self.get("size_b"), self.get("size_c"), self.get("ru_smallmedlarge_min_threads"), ] # int ) def get_ru_smallmed_buf_size(self): """Buffer size""" intermediate1 = self.get("size_a") + self.get("k") * self.get( "tile_n" ) * self.get("ru_smallmedlarge_cmax") intermediate2 = ( self.get("tile_m") * self.get("ru_smallmedlarge_rmax") * self.get("k") + 1 ) return np.maximum.reduce( [self.get("size_c"), intermediate1, intermediate2] ) # int def get_ru_smallmed_smem_per_block(self): """Shared memory usage per block""" return (self.get("ru_smallmed_buf_size") * self.autotuning["sizeof_double"]) + ( self.autotuning["npars"] * self.get("grouping") * self.autotuning["sizeof_int"] ) # int def get_ru_smallmed_regs_per_thread(self): """Register usage per thread (estimated)""" return ( self.get("tile_m") * self.get("tile_n") + (self.get("m") * self.get("k") + self.get("threads") - 1) // self.get("threads") + (self.get("k") * self.get("n") + self.get("threads") - 1) // self.get("threads") ) # int # =============================================================================== # Resource usage (medium) # Loop bounds def get_load_unroll_factor_1(self): return self.get("size_a") // self.get("threads") + 1 # int def get_load_unroll_factor_2(self): return self.get("size_b") // self.get("threads") + 1 # int def get_n_mkloads(self): return self.get("size_a") // ( self.get("load_unroll_factor_1") * self.get("threads") ) # int def get_n_knloads(self): return self.get("size_b") // ( self.get("load_unroll_factor_2") * self.get("threads") ) # int # =============================================================================== # Resource usage (large) def get_ru_large_Pa(self): """Input slab size""" return self.get("m") * self.get("w") # int def get_ru_large_Pb(self): """Input slab size""" return self.get("w") * self.get("n") # int def get_ru_large_Pc(self): """Output slab size""" return self.get("m") * self.get("v") # int def get_ru_large_unroll_factor_a(self): return np.ceil(self.get("ru_large_Pa") / self.get("threads")).astype( "int" ) # int def get_ru_large_unroll_factor_b(self): return np.ceil(self.get("ru_large_Pb") / self.get("threads")).astype( "int" ) # int def get_ru_large_unroll_factor_c(self): return np.ceil(self.get("ru_large_Pc") / self.get("threads")).astype( "int" ) # int def get_ru_large_loop_matmul(self): return self.get("w") * self.get("tile_m") * self.get("tile_n") # int def get_ru_large_max_concurrent_work(self): """Maximum concurrent work""" return np.maximum.reduce( [ self.get("grouping"), self.get("ru_large_Pa"), self.get("ru_large_Pb"), self.get("ru_large_Pc"), self.get("ru_smallmedlarge_T"), ] ) # int def get_ru_large_regs_per_thread(self): """Register usage per thread (estimated)""" return ( self.get("tile_m") * self.get("tile_n") + (self.get("w") * self.get("m") + self.get("threads") - 1) // self.get("threads") + (self.get("w") * self.get("n") + self.get("threads") - 1) // self.get("threads") ) # int def get_ru_large_n_DB_iter(self): """Number of double-buffering iterations""" return self.get("k") // (2 * self.get("w")) # int def get_ru_large_buf_size(self): """Buffer size""" intermediate1 = (self.get("w") - 1) * self.get("m") + self.get( "ru_smallmedlarge_rmax" ) * self.get("tile_m") intermediate2 = ( self.get("m") * self.get("w") + (self.get("w") - 1) * self.get("n") + self.get("ru_smallmedlarge_cmax") * self.get("tile_n") ) return np.maximum.reduce( [self.get("ru_large_Pc"), intermediate1, intermediate2] ) # int def get_ru_large_smem_per_block(self): """Shared memory usage per block""" return ( self.get("ru_large_buf_size") * self.autotuning["sizeof_double"] + self.autotuning["npars"] * self.get("grouping") * self.autotuning["sizeof_int"] ) # int dbcsr-2.8.0/src/acc/libsmm_acc/kernels/smm_acc_transpose.h000066400000000000000000000060521472627742600235640ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ /***************************************************************************** * Authors: Peter Messmer , * * Nikolay Markovskiy * *****************************************************************************/ #include "smm_acc_common.h" /* * Execution configuration: * gridDim.x = number of matrix blocks in this batched matrix transpose * = length of the batched transpose stack * blockIdx.x = {0, ..., gridDim.x-1} * blockDim.x = 128 or the smallest multiple of warp_size larger or equal to m*n * threadIdx.x = {0, ..., blockDim.x-1} * Execute batched matrix transpose in place * Template parameters * --- m, n: pair of integers characterising the dimensions of the matrix to transpose * Function arguments * --- trs_stack: transpose stack (pointer to global memory): * array of stack entries (indices), indicating where each matrix to transpose starts in the "mat" array * --- mat (pointer to global memory): * arrays containing the values of the matrix to be transposed * mat is column major: m = number of rows, n = number of columns * Algorithm specificities: * - the temporary buffer (of size m * n * 8 bytes) in which matrix elements are stored has to fit entirely into shared memory. Therefore, this kernel cannot be run for matrix sizes such that m * n * 8 bytes > available shared memory per block. */ template __global__ void transpose_d(int* trs_stack, double* mat) { __shared__ double buf[m * n]; /* Get the offset in the transpose-stack that this block ID should handle */ int offset = trs_stack[blockIdx.x]; /* Loop over m*n matrix elements */ for (int i = threadIdx.x; i < m * n; i += blockDim.x) { /* Load matrix elements into a temporary buffer */ buf[i] = mat[offset + i]; } syncthreads(); /* Loop over elements of the matrix to be overwritten */ for (int i = threadIdx.x; i < m * n; i += blockDim.x) { /* Compute old row and column index of matrix element */ int r_out = i % n; int c_out = i / n; /* Compute the corresponding old 1D index of matrix element */ int idx = r_out * m + c_out; /* Overwrite the matrix element */ mat[offset + i] = buf[idx]; } } dbcsr-2.8.0/src/acc/libsmm_acc/libcusmm/000077500000000000000000000000001472627742600200605ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/libsmm_acc/libcusmm/PACKAGE000066400000000000000000000002121472627742600210310ustar00rootroot00000000000000{ "description": "Cuda accelerated Small Matrix Multiplications", "archive": "libdbcsr", "requires": ["kernels", "..", "../../include"] } dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc.cpp000066400000000000000000000515221472627742600210470ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "parameters.h" #include "libsmm_acc.h" #include "libsmm_acc_benchmark.h" #include "smm_acc_kernels.h" #include "../cuda_hip/acc_blas.h" #include "../acc_libsmm.h" #include #include #include #include #include #include #if defined(_OPENMP) # include #endif // MACRO HELPERS #define STRINGIFY_NX(x) #x #define STRINGIFY(x) STRINGIFY_NX(x) // The macro ARCH_OPTION, when expanded, is a string literal containing the // jit compiler option specifying the target architecture #if defined(__CUDA) || defined(__HIP_PLATFORM_NVCC__) # define ARCH_OPTION_NAME "--gpu-architecture=compute_" #else # define ARCH_OPTION_NAME "--gpu-architecture=" #endif #define ARCH_OPTION ARCH_OPTION_NAME STRINGIFY(ARCH_NUMBER) //=========================================================================== inline int launch_kernel_from_handle( ACC_DRV(function) const& kern_func, int nblks, int threads, ACC_DRV(stream) stream, void** args) { ACC_DRV_CALL(LaunchJITKernel, (kern_func, // kernel function, nblks, 1, 1, // grid dimension x, y, z threads, 1, 1, // block dimension x, y, z 0, stream, // shared memory size and stream args, NULL)); // arguments return 0; } //=========================================================================== inline int validate_kernel(ACC_DRV(function) & kern_func, ACC_DRV(stream) stream, int threads, int grouping, int m, int n, int k) { libsmm_acc_benchmark_t* h; libsmm_acc_benchmark_init(&h, test, m, n, k); // Run the matrix-matrix multiplication on the CPU memset(h->mat_c, 0, h->n_c * m * n * sizeof(double)); matInit(h->mat_a, h->n_a, m, k, 42); matInit(h->mat_b, h->n_b, k, n, 24); stackInit(h->stack, h->n_stack, h->n_c, h->n_a, h->n_b, m, n, k); stackCalc(h->stack, h->n_stack, h->mat_c, h->mat_a, h->mat_b, m, n, k); double sumCPU = checkSum(h->mat_c, h->n_c, m, n); // Run the matrix-matrix multiplication kernel on the GPU ACC_API_CALL(Memcpy, (h->d_mat_a, h->mat_a, h->n_a * m * k * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (h->d_mat_b, h->mat_b, h->n_b * k * n * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (h->d_stack, h->stack, h->n_stack * 3 * sizeof(int), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memset, (h->d_mat_c, 0, h->n_c * m * n * sizeof(double))); void* args[] = {&h->d_stack, &h->n_stack, &h->d_mat_a, &h->d_mat_b, &h->d_mat_c}; launch_kernel_from_handle(kern_func, ((h->n_stack + grouping - 1) / grouping), threads, stream, args); ACC_API_CALL(Memcpy, (h->mat_c, h->d_mat_c, h->n_c * m * n * sizeof(double), ACC(MemcpyDeviceToHost))); // Validate the kernel based on results double sumGPU = checkSum(h->mat_c, h->n_c, m, n); libsmm_acc_benchmark_finalize(h); if (sumGPU != sumCPU) { // printf("Kernel validation failed for multiplication kernel %ix%ix%i\nchecksum CPU: %g, checksum GPU: %g\nchecksum_diff: %g\n", // m, n, k, sumCPU, sumGPU, sumGPU - sumCPU); return 1; } return 0; } //=========================================================================== inline void jit_kernel(ACC_DRV(function) & kern_func, libsmm_acc_algo algo, int tile_m, int tile_n, int w, int v, int threads, int grouping, int minblocks, int m, int n, int k) { std::string routineN = LIBSMM_ACC_PROCESS_ROUTINE_NAME_STR; int handle; timeset(routineN, handle); // Get the code and the lowered name corresponding the kernel to launch std::string kernel_code = smm_acc_common; // prepend include file content to code std::string kernel_name; switch (algo) { case 1: kernel_code += smm_acc_dnt_largeDB1; kernel_name = "smm_acc_dnt_largeDB1<" + std::to_string(m) + ", " + std::to_string(n) + ", " + std::to_string(k) + ", " + std::to_string(tile_m) + ", " + std::to_string(tile_n) + ", " + std::to_string(w) + ", " + std::to_string(v) + ", " + std::to_string(threads) + ", " + std::to_string(grouping) + ", " + std::to_string(minblocks) + ">"; break; case 2: kernel_code += smm_acc_dnt_largeDB2; kernel_name = "smm_acc_dnt_largeDB2<" + std::to_string(m) + ", " + std::to_string(n) + ", " + std::to_string(k) + ", " + std::to_string(tile_m) + ", " + std::to_string(tile_n) + ", " + std::to_string(w) + ", " + std::to_string(v) + ", " + std::to_string(threads) + ", " + std::to_string(grouping) + ", " + std::to_string(minblocks) + ">"; break; case 3: kernel_code += smm_acc_dnt_medium; kernel_name = "smm_acc_dnt_medium<" + std::to_string(m) + ", " + std::to_string(n) + ", " + std::to_string(k) + ", " + std::to_string(tile_m) + ", " + std::to_string(tile_n) + ", " + std::to_string(threads) + ", " + std::to_string(grouping) + ", " + std::to_string(minblocks) + ">"; break; case 4: kernel_code += smm_acc_dnt_small; kernel_name = "smm_acc_dnt_small<" + std::to_string(m) + ", " + std::to_string(n) + ", " + std::to_string(k) + ", " + std::to_string(tile_m) + ", " + std::to_string(tile_n) + ", " + std::to_string(threads) + ", " + std::to_string(grouping) + ", " + std::to_string(minblocks) + ">"; break; case 5: kernel_code += smm_acc_dnt_tiny; kernel_name = "smm_acc_dnt_tiny<" + std::to_string(m) + ", " + std::to_string(n) + ", " + std::to_string(k) + ", " + std::to_string(threads) + ", " + std::to_string(grouping) + ", " + std::to_string(minblocks) + ">"; break; default: printf("\nERROR: algorithm number %i is not encoded.\n", algo); exit(1); } // Create JIT program ACC_RTC(Program) kernel_program; ACC_RTC_CALL(CreateProgram, (&kernel_program, kernel_code.c_str(), "smm_acc_kernel.cu", 0, NULL, NULL)); // Add lowered name ACC_RTC_CALL(AddNameExpression, (kernel_program, kernel_name.c_str())); // (JIT-)compile kernel program #if defined(__CUDA) || defined(__HIP_PLATFORM_NVCC__) const char* compileOptions[] = {"-D__CUDA", "-w", ARCH_OPTION}; size_t nOptions = 3; #else const char* compileOptions[] = {"-D__HIP", "-O3", "-w", "-munsafe-fp-atomics"}; size_t nOptions = 4; #endif ACC_RTC(Result) compileResult = ACC_RTC(CompileProgram)(kernel_program, nOptions, compileOptions); if (compileResult != ACC_RTC_SUCCESS) { // if compilation fails: // print source, compilation options and compilation log size_t logSize; ACC_RTC_CALL(GetProgramLogSize, (kernel_program, &logSize)); char* log = new char[logSize]; ACC_RTC_CALL(GetProgramLog, (kernel_program, log)); std::cout << "---------------------------------------------------------------------------------" << std::endl << "Compile source : " << std::endl << kernel_code.c_str() << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile lowered name : " << kernel_name.c_str() << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile options : " << *compileOptions << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile log : " << std::endl << log << '\n'; delete[] log; exit(1); } // Obtain PTX from the program. size_t codeSize; ACC_RTC_CALL(GetLowLevelCodeSize, (kernel_program, &codeSize)); char* code = new char[codeSize]; ACC_RTC_CALL(GetLowLevelCode, (kernel_program, code)); // Get lowered name const char* lowered_kernel_name; ACC_RTC_CALL(GetLoweredName, (kernel_program, kernel_name.c_str(), &lowered_kernel_name)); // Get pointer to kernel from PTX ACC_DRV(module) module; ACC_DRV_CALL(ModuleLoadDataEx, (&module, code, 0, 0, 0)); delete[] code; ACC_DRV_CALL(ModuleGetFunction, (&kern_func, module, lowered_kernel_name)); // Set shared memory configuration #if defined(__CUDA) ACC_DRV_CALL(FuncSetSharedMemConfig, (kern_func, ACC_DRV(SharedMemBankSizeEightByte))); #endif // Destroy program ACC_RTC_CALL(DestroyProgram, (&kernel_program)); timestop(handle); } kernel_map_iterator add_kernel_handle_to_jitted_kernels( ACC_DRV(function) kern_func, ACC_DRV(stream) stream, Triplet h_mnk, int& threads, int& grouping, bool& generated_acc_untuned) { kernel_map_iterator kernel_it = kernel_handles.end(); // Check if the kernel was already generated and failed or if it is too big if (failed_acc_kernels.find(h_mnk) != failed_acc_kernels.end()) return kernel_it; libsmm_acc_algo algo; int tile_m, tile_n, w, v, minblocks; // Check whether autotuned parameters are given for this kernel, and if so, retrieve them if (ht.find(h_mnk) != ht.end()) { // Retrieve launching parameters const KernelParameters params = ht.at(h_mnk); algo = libsmm_acc_algo(params[0]); // enum {largeDB1, largeDB2, medium, small, tiny} tile_m = params[1]; tile_n = params[2]; w = params[3]; v = params[4]; threads = params[5]; grouping = params[6]; minblocks = params[7]; generated_acc_untuned = false; } else if (h_mnk[0] < 50 && h_mnk[1] < 50 && h_mnk[2] < 50) { // Use a default untuned kernel algo = medium; tile_m = 2; tile_n = 2; w = 0; v = 0; threads = 256; grouping = 30; minblocks = 1; generated_acc_untuned = true; } else { failed_acc_kernels.insert(h_mnk); return kernel_it; } // JIT and validate the kernel jit_kernel(kern_func, algo, tile_m, tile_n, w, v, threads, grouping, minblocks, h_mnk[0], h_mnk[1], h_mnk[2]); if (validate_kernel(kern_func, stream, threads, grouping, h_mnk[0], h_mnk[1], h_mnk[2]) == 0) { // Store the handle to the JIT-ed kernel auto kernel_it_emplaced = kernel_handles.emplace(h_mnk, kernel_launcher(kern_func, threads, grouping)); kernel_it = kernel_it_emplaced.first; } else { // The generated kernel gave wrong values, discard it free(kern_func); generated_acc_untuned = false; failed_acc_kernels.insert(h_mnk); } return kernel_it; } //=========================================================================== int libsmm_acc_process_blas(const int* param_stack, int stack_size, ACC_DRV(stream) stream, int m, int n, int k, int max_kernel_dim, const double* a_data, const double* b_data, double* c_data) { #if defined _OPENMP int ithread = omp_get_thread_num(); #else int ithread = 0; #endif int istat = 0; char transb = 'N'; if (n <= max_kernel_dim && k <= max_kernel_dim) { transb = 'T'; } for (int stack_entry = 0; stack_entry < stack_size && istat == 0; stack_entry++) { istat = acc_blas_dgemm(acc_blashandles[ithread], 'N', transb, m, n, k, param_stack[7 * stack_entry + 3] - 1, param_stack[7 * stack_entry + 4] - 1, param_stack[7 * stack_entry + 5] - 1, a_data, b_data, c_data, 1.f, 1.f, &stream); } ACC_API_CALL(StreamSynchronize, (stream)); return istat; } //=========================================================================== int libsmm_acc_process_d(const int* param_stack, int stack_size, ACC_DRV(stream) stream, int m, int n, int k, const double* a_data, const double* b_data, double* c_data) { ACC_DRV(function) kern_func = NULL; int threads, grouping; Triplet h_mnk = {m, n, k}; kernel_map_iterator kernel_it; bool generated_acc_untuned = false; #if defined _OPENMP # pragma omp critical(jit_multiplication) #endif { // Look up the kernel in the table of already JITed kernels kernel_it = kernel_handles.find(h_mnk); if (kernel_it == kernel_handles.end()) { // the kernel has not been JIT-ed yet kernel_it = add_kernel_handle_to_jitted_kernels(kern_func, stream, h_mnk, threads, grouping, generated_acc_untuned); } // if the kernel could be jited successfully, the kernel_it iterator now points to the kernel_launcher. // if this wasn't possible, is set to kernel_handles.end() } if (kernel_it == kernel_handles.end()) { // the kernel could not be JIT-ed, so we should fall back to CPU return -20; // fall back to CPU } else { // Retrieve kernel launching parameters kern_func = kernel_it->second.kernel_function; threads = kernel_it->second.threads; grouping = kernel_it->second.grouping; // Construct argument pointer list and launch kernel void* args[] = {¶m_stack, &stack_size, &a_data, &b_data, &c_data}; int return_value = launch_kernel_from_handle(kern_func, ((stack_size + grouping - 1) / grouping), threads, stream, args); return ((return_value != 0) or (!generated_acc_untuned)) ? return_value : 10; // return 10 for generated default untuned kernel } } //=========================================================================== int libsmm_acc_process(const int* param_stack_host, const int* param_stack_dev, int stack_size, libsmm_acc_data_t datatype, const void* a_data, const void* b_data, void* c_data, int m, int n, int k, int max_kernel_dim, int def_mnk, void* stack_stream, void* c_stream) { if (def_mnk != 1) return -1; // inhomogeneous stacks not supported if (datatype == dbcsr_type_real_8) { if (m > max_kernel_dim || n > max_kernel_dim || k > max_kernel_dim) // maximum size over any dimension return (libsmm_acc_process_blas((const int*)param_stack_host, stack_size, *((ACC_DRV(stream)*)c_stream), m, n, k, max_kernel_dim, (const double*)a_data, (const double*)b_data, (double*)c_data)); else { return (libsmm_acc_process_d((const int*)param_stack_dev, stack_size, *((ACC_DRV(stream)*)stack_stream), m, n, k, (const double*)a_data, (const double*)b_data, (double*)c_data)); } } return -10; // datatype not supported } //=========================================================================== inline void validate_transpose_kernel(ACC_DRV(function) & kern_func, int threads, ACC_DRV(stream) stream, int m, int n) { libsmm_acc_benchmark_t* h; libsmm_acc_benchmark_init(&h, test, m, 0, n); // Initialize arrays matInit(h->mat_a, h->n_a, m, n, 42); memset(h->mat_trs_a, 0, h->n_a * m * n * sizeof(double)); stackInitTransp(h->stack_trs_a, h->n_stack_trs_a, m, n); // Run the matrix-matrix multiplication on the CPU stackTransp(h->stack_trs_a, h->n_stack_trs_a, h->mat_a, h->mat_trs_a, m, n); double sumCPU = checkSumTransp(h->mat_trs_a, h->n_stack_trs_a, m, n); // Run the matrix-matrix multiplication kernel on the GPU ACC_API_CALL(Memcpy, (h->d_mat_a, h->mat_a, h->n_a * m * n * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (h->d_stack_trs_a, h->stack_trs_a, h->n_stack_trs_a * sizeof(int), ACC(MemcpyHostToDevice))); void* args[] = {&h->d_stack_trs_a, &h->d_mat_a}; launch_kernel_from_handle(kern_func, h->n_stack_trs_a, threads, stream, args); ACC_API_CALL(Memcpy, (h->mat_trs_a, h->d_mat_a, h->n_a * m * n * sizeof(double), ACC(MemcpyDeviceToHost))); // Validate the kernel based on results double sumGPU = checkSumTransp(h->mat_trs_a, h->n_stack_trs_a, m, n); libsmm_acc_benchmark_finalize(h); if (sumGPU != sumCPU) { printf("Kernel validation failed for transpose kernel %ix%i\nchecksum CPU: %g, checksum GPU: %g\nchecksum_diff: %g\n", m, n, sumCPU, sumGPU, sumGPU - sumCPU); exit(1); } } //=========================================================================== void jit_transpose_handle(ACC_DRV(function) & kern_func, int m, int n) { std::string routineN = LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_STR; int handle; timeset(routineN, handle); // Create nvrtcProgram ACC_RTC(Program) kernel_program; std::string transpose_code = smm_acc_common + smm_acc_transpose; ACC_RTC_CALL(CreateProgram, (&kernel_program, transpose_code.c_str(), "transpose_kernel.cu", 0, NULL, NULL)); // Add lowered name std::string kernel_name = "transpose_d<" + std::to_string(m) + ", " + std::to_string(n) + ">"; ACC_RTC_CALL(AddNameExpression, (kernel_program, kernel_name.c_str())); // (JIT-)compile #if defined(__CUDA) || defined(__HIP_PLATFORM_NVCC__) const char* compileOptions[] = {"-D__CUDA", "-w", ARCH_OPTION}; size_t nOptions = 3; #else const char* compileOptions[] = {"-D__HIP"}; size_t nOptions = 1; #endif ACC_RTC(Result) compileResult = ACC_RTC(CompileProgram)(kernel_program, nOptions, compileOptions); if (compileResult != ACC_RTC_SUCCESS) { // if compilation fails: // print source, compilation options and compilation log size_t logSize; ACC_RTC_CALL(GetProgramLogSize, (kernel_program, &logSize)); char* log = new char[logSize]; ACC_RTC_CALL(GetProgramLog, (kernel_program, log)); std::cout << "---------------------------------------------------------------------------------" << std::endl << "Compile source : " << std::endl << transpose_code.c_str() << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile lowered name : " << kernel_name.c_str() << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile options : " << *compileOptions << std::endl << "---------------------------------------------------------------------------------" << std::endl << "Compile log : " << std::endl << log << '\n'; delete[] log; exit(1); } // Obtain PTX from the program. size_t codeSize; ACC_RTC_CALL(GetLowLevelCodeSize, (kernel_program, &codeSize)); char* code = new char[codeSize]; ACC_RTC_CALL(GetLowLevelCode, (kernel_program, code)); // Get lowered name const char* lowered_kernel_name; ACC_RTC_CALL(GetLoweredName, (kernel_program, kernel_name.c_str(), &lowered_kernel_name)); // Get pointer to kernel from PTX ACC_DRV(module) module; ACC_DRV_CALL(ModuleLoadDataEx, (&module, code, 0, 0, 0)); delete[] code; ACC_DRV_CALL(ModuleGetFunction, (&kern_func, module, lowered_kernel_name)); // Set shared memory configuration #if defined(__CUDA) ACC_DRV_CALL(FuncSetSharedMemConfig, (kern_func, ACC_DRV(SharedMemBankSizeEightByte))); #endif // Destroy program ACC_RTC_CALL(DestroyProgram, (&kernel_program)); timestop(handle); } //=========================================================================== int libsmm_acc_transpose_d(const int* trs_stack, int offset, int stack_size, double* buffer, int m, int n, ACC_DRV(stream) stream) { ACC_DRV(function) kern_func; int threads = 128; if (m * n + warp_size <= 128) { threads = m * n - (m * n % warp_size) + warp_size; } // Look up the kernel in the table of already JITed kernels Triplet h_mnk = {m, n, 0}; std::unordered_map, ACC_DRV(function)>::iterator kernel_it; #if defined _OPENMP # pragma omp critical(jit_transpose) #endif { kernel_it = transpose_handles.find(h_mnk); if (kernel_it == transpose_handles.end()) { // the kernel has not been JIT-ed yet // JIT and store a kernel for this transposition jit_transpose_handle(kern_func, m, n); validate_transpose_kernel(kern_func, threads, stream, m, n); transpose_handles.emplace(h_mnk, kern_func); kernel_it = transpose_handles.find(h_mnk); } } // Construct argument pointer list and launch function kern_func = kernel_it->second; // retrieve handle const int* trs_stack_ = trs_stack + offset; void* args[] = {&trs_stack_, &buffer}; return launch_kernel_from_handle(kern_func, stack_size, threads, stream, args); } //=========================================================================== extern "C" int libsmm_acc_transpose(const int* trs_stack, int offset, int stack_size, void* buffer, libsmm_acc_data_t datatype, int m, int n, int max_kernel_dim, void* stream) { if (datatype != dbcsr_type_real_8) return 0; // transpose not needed if (m > max_kernel_dim || n > max_kernel_dim) return 0; // maximum size over any dimension return libsmm_acc_transpose_d(trs_stack, offset, stack_size, (double*)buffer, m, n, *((ACC_DRV(stream)*)stream)); } dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc.h000066400000000000000000000042671472627742600205200ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef LIBSMM_ACC_H #define LIBSMM_ACC_H #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "../acc_libsmm.h" #include "parameters_utils.h" #include "libsmm_acc_init.h" #include #include #include #include enum libsmm_acc_algo { largeDB1 = 1, largeDB2 = 2, medium = 3, small = 4, tiny = 5 }; struct kernel_launcher { ACC_DRV(function) kernel_function; int threads; int grouping; kernel_launcher(ACC_DRV(function) const& kf, int th, int gp) : kernel_function(kf), threads(th), grouping(gp) {} }; typedef std::unordered_map::iterator kernel_map_iterator; static std::unordered_map kernel_handles; static std::unordered_set failed_acc_kernels; int libsmm_acc_process_blas(const int* param_stack_host, int stack_size, ACC_DRV(stream) stream, int m, int n, int k, const double* a_data, const double* b_data, double* c_data); int libsmm_acc_process_d(const int* param_stack_dev, int stack_size, ACC_DRV(stream) stream, int m, int n, int k, const double* a_data, const double* b_data, double* c_data); static std::unordered_map transpose_handles; int libsmm_acc_transpose_d(const int* trs_stack, int offset, int nblks, double* buffer, int m, int n, ACC_DRV(stream) stream); #endif /*LIBSMM_ACC_H*/ dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp000066400000000000000000000347631472627742600230710ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include #include #include #include "libsmm_acc_benchmark.h" #ifdef __TUNING # include "parameters.h" #endif #include "parameters_utils.h" #include "../acc_bench.h" //=========================================================================== // Allocate memory and accelerator events void libsmm_acc_benchmark_init(libsmm_acc_benchmark_t** handle, benchmark_mode mode, int max_m, int max_n, int max_k) { libsmm_acc_benchmark_t* h = (libsmm_acc_benchmark_t*)malloc(sizeof(libsmm_acc_benchmark_t)); *handle = h; h->mode = mode; h->n_a = 0; h->n_b = 0; h->n_c = 0; h->n_stack = 0; h->n_stack_trs_a = 0; h->n_stack_trs_b = 0; switch (h->mode) { case tune: case timing: h->n_a = 10000; h->n_b = 10000; h->n_c = 1000; h->n_stack = 16005; h->n_stack_trs_a = 0; h->n_stack_trs_b = 0; break; case test: h->n_a = 100; h->n_b = 100; h->n_c = 10; h->n_stack = 100; h->n_stack_trs_a = h->n_a; h->n_stack_trs_b = h->n_b; break; } h->max_m = max_m; h->max_n = max_n; h->max_k = max_k; h->mat_a = (double*)malloc(h->n_a * max_m * max_k * sizeof(double)); h->mat_trs_a = (double*)malloc(h->n_a * max_m * max_k * sizeof(double)); h->mat_b = (double*)malloc(h->n_b * max_k * max_n * sizeof(double)); h->mat_trs_b = (double*)malloc(h->n_b * max_k * max_n * sizeof(double)); h->mat_c = (double*)malloc(h->n_c * max_m * max_n * sizeof(double)); h->stack = (int*)malloc(h->n_stack * 3 * sizeof(int)); h->stack_trs_a = (int*)malloc(h->n_stack_trs_a * sizeof(int)); h->stack_trs_b = (int*)malloc(h->n_stack_trs_b * sizeof(int)); ACC_API_CALL(Malloc, (&h->d_mat_a, h->n_a * max_m * max_k * sizeof(double))); ACC_API_CALL(Malloc, (&h->d_mat_b, h->n_b * max_k * max_n * sizeof(double))); ACC_API_CALL(Malloc, (&h->d_mat_c, h->n_c * max_m * max_n * sizeof(double))); ACC_API_CALL(Malloc, (&h->d_stack, h->n_stack * 3 * sizeof(int))); ACC_API_CALL(Malloc, (&h->d_stack_trs_a, h->n_stack_trs_a * sizeof(int))); ACC_API_CALL(Malloc, (&h->d_stack_trs_b, h->n_stack_trs_b * sizeof(int))); ACC_DRV_CALL(EventCreate, (&h->t_start, ACC_DRV(EventDefault))); ACC_DRV_CALL(EventCreate, (&h->t_stop, ACC_DRV(EventDefault))); } //=========================================================================== // Free memory and accelerator events void libsmm_acc_benchmark_finalize(libsmm_acc_benchmark_t* handle) { ACC_DRV_CALL(EventDestroy, (handle->t_start)); ACC_DRV_CALL(EventDestroy, (handle->t_stop)); ACC_API_CALL(Free, (handle->d_stack_trs_b)); ACC_API_CALL(Free, (handle->d_stack_trs_a)); ACC_API_CALL(Free, (handle->d_stack)); ACC_API_CALL(Free, (handle->d_mat_c)); ACC_API_CALL(Free, (handle->d_mat_b)); ACC_API_CALL(Free, (handle->d_mat_a)); free(handle->stack_trs_b); free(handle->stack_trs_a); free(handle->stack); free(handle->mat_c); free(handle->mat_trs_b); free(handle->mat_b); free(handle->mat_trs_a); free(handle->mat_a); free(handle); } //=========================================================================== // initialize matrix void matInit(double* mat, int mat_n, int x, int y, int seed) { double* m = mat; for (int n = 0; n < mat_n; n++) for (int j = 0; j < y; j++) for (int i = 0; i < x; i++, m++) *m = (double)j * x + i + n + seed; } //=========================================================================== // initialize the task list ("stack" in DBCSR lingo) // for each of the result matrices we have a random number void stackInit(int* stack, int n_stack, int n_c, int n_a, int n_b, int mat_m, int mat_n, int mat_k) { init_stack(stack, n_stack, 0, NULL, mat_m * mat_n, mat_m * mat_k, mat_k * mat_n, n_c, n_a, n_b); } //=========================================================================== // initialize the task list ("stack" in DBCSR lingo) void stackInitTransp(int* stack, int n_stack, int mat_m, int mat_n) { int* s = stack; for (int p = 0; p < n_stack; p++) *s++ = p * mat_m * mat_n; } //=========================================================================== void stackCalc(int* stack, int n_stack, double* mat_c, double* mat_a, double* mat_b, int mat_m, int mat_n, int mat_k) { for (int s = 0; s < n_stack; s++) { int a_base = stack[3 * s] - 1; int b_base = stack[3 * s + 1] - 1; int c_base = stack[3 * s + 2] - 1; for (int n = 0; n < mat_n; n++) { for (int m = 0; m < mat_m; m++) { double res = 0.; for (int k = 0; k < mat_k; k++) { int a_ind = k * mat_m + m; int b_ind = k * mat_n + n; res += mat_a[a_base + a_ind] * mat_b[b_base + b_ind]; } int c_ind = n * mat_m + m; mat_c[c_base + c_ind] += res; } } } } //=========================================================================== void stackTransp(int* stack, int n_stack, double* mat, double* mat_trs, int mat_m, int mat_n) { for (int s = 0; s < n_stack; s++) { int offset = stack[s]; for (int m = 0; m < mat_m; m++) { for (int n = 0; n < mat_n; n++) { int i = n * mat_m + m; int r_out = i % mat_n; int c_out = i / mat_n; int it = r_out * mat_m + c_out; mat_trs[offset + i] = mat[offset + it]; } } } } //=========================================================================== double checkSum(double* mat_c, int n_c, int mat_m, int mat_n) { double res = 0; for (int i = 0; i < n_c * mat_m * mat_n; i++) { res += mat_c[i]; } return res; } //=========================================================================== double checkSumTransp(double* mat, int n_stack, int mat_m, int mat_n) { // for transposition, a regular checkSum does not inform about the // transpose's correctness. Instead, we perform a checkSum on a // sample of elements. double res = 0; int size = mat_m * mat_n; int n_samples = size / 3; int step = size; if (n_samples > 0) { step = size / n_samples; } for (int s = 0; s < n_stack; s++) { int offset = s * size; for (int idx = s % step; idx < size; idx += step) res += mat[offset + idx]; } return res; } //=========================================================================== //Removes special symbols so that the output is useful for awk and gnuplot. static void clean_string(char* str_in, char* str_out) { for (int i = 0; i < 1000; i++) { if (str_in[i] == '=' || str_in[i] == ',' || str_in[i] == '(' || str_in[i] == ')') { str_out[i] = ' '; } else { str_out[i] = str_in[i]; } if (str_in[i] == 0) break; } } //=========================================================================== int libsmm_acc_benchmark( libsmm_acc_benchmark_t* h, int mat_m, int mat_n, int mat_k, int nkernels, KernelLauncher* launchers, char** kernel_descr) { if (mat_m > h->max_m || mat_n > h->max_n || mat_k > h->max_k) { printf("libsmm_acc_benchmark: got handle with too few resources\n"); exit(1); } extern const std::unordered_map ht; std::vector blocksizes; get_libsmm_acc_triplets(blocksizes, ht); auto it = std::find(std::begin(blocksizes), std::end(blocksizes), Triplet({mat_m, mat_n, mat_k})); if (it == std::end(blocksizes) && h->mode != tune) { printf("Triplet %i x %i x %i is not defined in libsmm_acc\n", mat_m, mat_n, mat_k); exit(1); } int n_iter{0}, n_warm{0}; switch (h->mode) { case tune: case timing: // for larger matrices few iteration give enough statistics n_iter = std::max(3, 12500 / (mat_m * mat_n * mat_k)); n_warm = std::min(3, n_iter); break; case test: n_iter = 1; n_warm = 1; break; } ACC_DRV(stream) stream; ACC_DRV_CALL(StreamCreate, (&stream, ACC_DRV(StreamDefault))); int error_counter = 0; int best_kernel = -1; double best_gflops = 0.0; double sumCPU, sumGPU; float t_duration; char descr[1000], msg_prefix[100] = ""; memset(h->mat_c, 0, h->n_c * mat_m * mat_n * sizeof(double)); matInit(h->mat_a, h->n_a, mat_m, mat_k, 42); matInit(h->mat_b, h->n_b, mat_k, mat_n, 24); if (h->mode == tune) printf("Initializing ...\n"); stackInit(h->stack, h->n_stack, h->n_c, h->n_a, h->n_b, mat_m, mat_n, mat_k); // Actually, we would have to calculate the stack n_iter times. // We cheat by simply scaling the results of a single stack calculation. stackCalc(h->stack, h->n_stack, h->mat_c, h->mat_a, h->mat_b, mat_m, mat_n, mat_k); for (int i = 0; i < h->n_c * mat_m * mat_n; i++) h->mat_c[i] *= n_iter; sumCPU = checkSum(h->mat_c, h->n_c, mat_m, mat_n); ACC_API_CALL(Memcpy, (h->d_mat_a, h->mat_a, h->n_a * mat_m * mat_k * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (h->d_mat_b, h->mat_b, h->n_b * mat_k * mat_n * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (h->d_stack, h->stack, h->n_stack * 3 * sizeof(int), ACC(MemcpyHostToDevice))); // d_mat_c gets zeroed after warmup run for (int ikern = 0; ikern < nkernels; ikern++) { // Warmup run (more often if n_iter is small) for (int i = 0; i < n_warm; i++) launchers[ikern](h->d_stack, h->n_stack, stream, mat_m, mat_n, mat_k, h->d_mat_a, h->d_mat_b, h->d_mat_c); ACC_API_CALL(Memset, (h->d_mat_c, 0, h->n_c * mat_m * mat_n * sizeof(double))); ACC_DRV_CALL(EventRecord, (h->t_start, stream)); for (int i = 0; i < n_iter; i++) launchers[ikern](h->d_stack, h->n_stack, stream, mat_m, mat_n, mat_k, h->d_mat_a, h->d_mat_b, h->d_mat_c); ACC_DRV_CALL(EventRecord, (h->t_stop, stream)); ACC_DRV_CALL(EventSynchronize, (h->t_stop)); ACC_DRV_CALL(EventElapsedTime, (&t_duration, h->t_start, h->t_stop)); ACC_API_CALL(Memcpy, (h->mat_c, h->d_mat_c, h->n_c * mat_m * mat_n * sizeof(double), ACC(MemcpyDeviceToHost))); clean_string(kernel_descr[ikern], descr); if (h->mode == tune) sprintf(msg_prefix, "params %d / %d\n", ikern + 1, nkernels); sumGPU = checkSum(h->mat_c, h->n_c, mat_m, mat_n); if (sumGPU != sumCPU) { printf("%sERROR %s checksum_diff: %g\n", msg_prefix, descr, sumGPU - sumCPU); error_counter++; continue; } if (h->mode == tune || h->mode == timing) { double gflops = ((double)n_iter * h->n_stack * mat_m * mat_n * mat_k * 2 / (1e9)) / (t_duration * 1e-3); printf("%sOK %s GFlop/s %g\n", msg_prefix, descr, gflops); if (best_gflops < gflops) { best_gflops = gflops; best_kernel = ikern; } } #if !defined(NDEBUG) else { printf("%sOK %s\n", msg_prefix, descr); } #endif } if (h->mode == tune) { printf("\n\n"); if (best_kernel > -1) { printf("WINNER: %d %s , # %g GFlop/s \n", best_kernel + 1, kernel_descr[best_kernel], best_gflops); } else { printf("WINNER: None\n"); } printf("Number of errors: %d\n", error_counter); } return (error_counter); } //=========================================================================== int libsmm_acc_benchmark_transpose_(int n_stack, int* stack, int* d_stack, double* mat, double* mat_trs, double* d_mat, int n, int mat_m, int mat_n, ACC_DRV(event) start, ACC_DRV(event) stop, char** kernel_descr, TransposeLauncher* launcher) { if (mat_m > MAX_KERNEL_DIM || mat_n > MAX_KERNEL_DIM) { printf("Cannot transpose matrices with dimensions above %i, got (%i x %i)\n", MAX_KERNEL_DIM, mat_m, mat_n); exit(1); } ACC_DRV(stream) stream; ACC_DRV_CALL(StreamCreate, (&stream, ACC_DRV(StreamDefault))); int offset = 0; int n_warm = 0; int n_iter = 1; int error_counter = 0; double sumCPU, sumGPU; float t_duration; char descr[1000], msg_prefix[100] = ""; // Matrix and stack initialization matInit(mat, n, mat_m, mat_n, 42); memset(mat_trs, 0, n * mat_m * mat_n * sizeof(double)); stackInitTransp(stack, n_stack, mat_m, mat_n); // Reference result on CPU stackTransp(stack, n_stack, mat, mat_trs, mat_m, mat_n); sumCPU = checkSumTransp(mat_trs, n_stack, mat_m, mat_n); // Compute on GPU ACC_API_CALL(Memcpy, (d_mat, mat, n * mat_m * mat_n * sizeof(double), ACC(MemcpyHostToDevice))); ACC_API_CALL(Memcpy, (d_stack, stack, n_stack * sizeof(int), ACC(MemcpyHostToDevice))); // Warmup run for (int i = 0; i < n_warm; i++) launcher[0](d_stack, offset, n_stack, d_mat, mat_m, mat_n, stream); // Real runs ACC_DRV_CALL(EventRecord, (start, stream)); for (int i = 0; i < n_iter; i++) launcher[0](d_stack, offset, n_stack, d_mat, mat_m, mat_n, stream); ACC_DRV_CALL(EventRecord, (stop, stream)); ACC_DRV_CALL(EventSynchronize, (stop)); ACC_DRV_CALL(EventElapsedTime, (&t_duration, start, stop)); // Check for errors and compare libsmm_acc result on GPU to reference ACC_API_CALL(Memcpy, (mat_trs, d_mat, n * mat_m * mat_n * sizeof(double), ACC(MemcpyDeviceToHost))); clean_string(kernel_descr[0], descr); sumGPU = checkSumTransp(mat_trs, n_stack, mat_m, mat_n); if (sumGPU != sumCPU) { printf("%sERROR %s checksum_diff: %g\n", msg_prefix, descr, sumGPU - sumCPU); error_counter++; } #if !defined(NDEBUG) else { printf("%sOK %s\n", msg_prefix, descr); } #endif return error_counter; } //=========================================================================== int libsmm_acc_benchmark_transpose( libsmm_acc_benchmark_t* handle, int mat_m, int mat_n, TransposeLauncher* launcher, char** kernel_descr) { if (mat_m > handle->max_m || mat_n > handle->max_n) { printf("libsmm_acc_benchmark_transpose: got handle with too few resources\n"); exit(1); } if (handle->mode == tune) { printf("Tune mode not supported for benchmarking of transpose"); exit(1); } int errors = 0; errors += libsmm_acc_benchmark_transpose_(handle->n_stack_trs_a, handle->stack_trs_a, handle->d_stack_trs_a, handle->mat_a, handle->mat_trs_a, handle->d_mat_a, handle->n_a, mat_m, mat_n, handle->t_start, handle->t_stop, kernel_descr, launcher); return errors; } dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc_benchmark.h000066400000000000000000000064271472627742600225320ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef LIBSMM_ACC_BENCHMARK_H #define LIBSMM_ACC_BENCHMARK_H #if defined(__CUDA) # include "../cuda/acc_cuda.h" #elif defined(__HIP) # include "../hip/acc_hip.h" #endif #include "../acc_libsmm.h" typedef int (*KernelLauncher)(const int* param_stack_dev, int stack_size, ACC_DRV(stream) stream, int m, int n, int k, const double* a_data, const double* b_data, double* c_data); typedef int (*TransposeLauncher)( const int* param_stack, int offset, int nblks, double* buffer, int m, int n, ACC_DRV(stream) stream); enum benchmark_mode { test, tune, timing }; typedef struct { benchmark_mode mode; /* max block-sizes to expect */ int max_m, max_n, max_k; /* number of blocks to allocate in each panel */ int n_a, n_b, n_c; /* length of stack (multiplication, transpose a, transpose b) */ int n_stack, n_stack_trs_a, n_stack_trs_b; /* host-buffers */ double *mat_a, *mat_b, *mat_c; double *mat_trs_a, *mat_trs_b; int *stack, *stack_trs_a, *stack_trs_b; /* device-buffers */ double *d_mat_a, *d_mat_b, *d_mat_c; int *d_stack, *d_stack_trs_a, *d_stack_trs_b; /* events for measuring the runtime */ ACC_DRV(event) t_start, t_stop; } libsmm_acc_benchmark_t; void matInit(double* mat, int mat_n, int x, int y, int seed); void stackInit(int* stack, int n_stack, int n_c, int n_a, int n_b, int mat_m, int mat_n, int mat_k); void stackInitTransp(int* stack, int n_stack, int mat_m, int mat_n); void stackCalc(int* stack, int n_stack, double* mat_c, double* mat_a, double* mat_b, int mat_m, int mat_n, int mat_k); void stackTransp(int* stack, int n_stack, double* mat_a, double* mat_atrs, int mat_m, int mat_n); double checkSum(double* mat_c, int n_c, int mat_m, int mat_n); double checkSumTransp(double* mat, int n_stack, int mat_m, int mat_n); void libsmm_acc_benchmark_init(libsmm_acc_benchmark_t** handle, benchmark_mode mode, int max_m, int max_n, int max_k); void libsmm_acc_benchmark_finalize(libsmm_acc_benchmark_t*); int libsmm_acc_benchmark( libsmm_acc_benchmark_t* handle, int mat_m, int mat_n, int mat_k, int nkernel, KernelLauncher* launchers, char** kernel_descr); int libsmm_acc_benchmark_transpose( libsmm_acc_benchmark_t* handle, int mat_m, int mat_n, TransposeLauncher* launcher, char** kernel_descr); int libsmm_acc_benchmark_transpose_(int n_stack, int* stack, int* d_stack, double* mat, double* mat_trs, double* d_mat, int n, int mat_m, int mat_n, ACC_DRV(event) start, ACC_DRV(event) stop, char** kernel_descr, TransposeLauncher* launcher); #endif /*LIBSMM_ACC_BENCHMARK_H*/ dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc_init.cpp000066400000000000000000000073301472627742600220700ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "libsmm_acc_init.h" #include "../acc_libsmm.h" #include "../cuda_hip/acc_utils.h" #if defined(_OPENMP) # include #endif std::vector acc_blashandles; //=========================================================================== #if defined(__DBCSR_ACC) void timeset(const std::string& routine_name, int& handle) { const char* routine_name_ = routine_name.c_str(); int routine_name_length = routine_name.length(); c_dbcsr_timeset(&routine_name_, &routine_name_length, &handle); } void timestop(int handle) { c_dbcsr_timestop(&handle); } #else void timeset(const std::string& routine_name, int& handle) { (void)(routine_name); (void)(handle); } void timestop(int handle) { (void)(handle); } #endif //=========================================================================== int libsmm_acc_gpu_blas_init() { // allocate memory for acc_blas handles #if defined _OPENMP const int nthreads = omp_get_num_threads(); #else const int nthreads = 1; #endif const int size = static_cast(acc_blashandles.size()); if (size < nthreads) { acc_blashandles.resize(nthreads); // initialize acc_blas and store acc_blas handles for (int i = size; i < nthreads; i++) { ACC_BLAS(Handle_t) * c_handle; acc_blas_create(&c_handle); acc_blashandles[i] = c_handle; } } return 0; } //=========================================================================== extern "C" int libsmm_acc_init() { std::string routineN = "libsmm_acc_init"; int handle; timeset(routineN, handle); // check warp size consistency libsmm_acc_check_gpu_warp_size_consistency(); libsmm_acc_gpu_blas_init(); timestop(handle); return 0; } //=========================================================================== extern "C" int libsmm_acc_finalize() { std::string routineN = "libsmm_acc_finalize"; int handle; timeset(routineN, handle); // free acc_blas handle resources; one handle per thread for (size_t i = 0; i < acc_blashandles.size(); i++) { acc_blas_destroy(acc_blashandles[i]); } acc_blashandles.clear(); timestop(handle); return 0; } //=========================================================================== int libsmm_acc_check_gpu_warp_size_consistency() { int acc_warp_size = acc_get_gpu_warp_size(); extern const int warp_size; if (warp_size != acc_warp_size) { printf("Inconsistency in warp sizes: Cuda/Hip indicates warp size = %d, while the gpu_properties files indicates warp_size = " "%d.\nPlease check whether src/acc/libsmm_acc/kernels/gpu_properties.json contains the correct data about the GPU you " "are using.", warp_size, acc_warp_size); } return 0; } //=========================================================================== extern "C" int libsmm_acc_is_thread_safe() { #if defined(_OPENMP) return 1; // i.e. true, libsmm_acc is threaded #else return 0; // i.e. false, libsmm_acc is not threaded #endif } dbcsr-2.8.0/src/acc/libsmm_acc/libsmm_acc_init.h000066400000000000000000000024571472627742600215420ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef LIBSMM_ACC_INIT_H #define LIBSMM_ACC_INIT_H #include "../cuda_hip/acc_blas.h" #include #include void timeset(const std::string& routine_name, int& handle); void timestop(int handle); extern "C" int libsmm_acc_init(void); extern "C" int libsmm_acc_finalize(void); int libsmm_acc_gpu_blas_init(); int libsmm_acc_check_gpu_warp_size_consistency(void); extern "C" int libsmm_acc_is_thread_safe(void); extern std::vector acc_blashandles; #endif /*LIBSMM_ACC_INIT_H*/ dbcsr-2.8.0/src/acc/libsmm_acc/parameters/000077500000000000000000000000001472627742600204105ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/libsmm_acc/parameters/parameters_A100.json000066400000000000000000550750131472627742600241470ustar00rootroot00000000000000[ {"m": 4, "n": 4, "k": 4, "tile_m": 1, "tile_n": 1, "threads": 32, "grouping": 8, "minblocks": 1, "algorithm": "medium", "perf": 302.508, "source": "autotuned"}, {"m": 4, "n": 4, "k": 5, "tile_m": 1, "tile_n": 1, "threads": 32, "grouping": 5, "minblocks": 13, "algorithm": "medium", "perf": 363.941, "source": "autotuned"}, {"m": 4, "n": 4, "k": 6, "tile_m": 1, "tile_n": 1, "threads": 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5272.92, "source": "autotuned"}, {"m": 72, "n": 72, "k": 72, "tile_m": 5, "tile_n": 9, "w": 12, "v": 36, "threads": 128, "grouping": 16, "minblocks": 1, "algorithm": "largeDB2", "perf": 5054.05, "source": "autotuned"} ]dbcsr-2.8.0/src/acc/libsmm_acc/parameters_utils.h000066400000000000000000000033111472627742600217770ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef PARAMETERS_UTILS_H #define PARAMETERS_UTILS_H #include #include #include #include typedef std::array Triplet; typedef std::array KernelParameters; namespace std { template<> struct hash { size_t operator()(std::array const& k) const noexcept { /* the hash of an int is the int itself (perfect hash) */ size_t seed = k[0]; /* then mix the other hashes into it, see also boost::hash_combine */ seed ^= static_cast(k[1]) + 0x9e3779b9 + (seed << 6) + (seed >> 2); seed ^= static_cast(k[2]) + 0x9e3779b9 + (seed << 6) + (seed >> 2); return seed; } }; } // namespace std inline void get_libsmm_acc_triplets(std::vector& v, std::unordered_map const& ht) { for (auto it = ht.begin(); it != ht.end(); ++it) v.push_back(it->first); } #endif /*PARAMETERS_UTILS_H*/ dbcsr-2.8.0/src/acc/libsmm_acc/tune/000077500000000000000000000000001472627742600172205ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/libsmm_acc/tune/README.md000066400000000000000000000233071472627742600205040ustar00rootroot00000000000000# Auto-tuning Procedure for Finding Optimal CUDA/HIP Kernel Parameters in `libsmm_acc` The performance of the matrix-matrix multiplication kernels is highly dependent on the choice of algorithm and parameters. This is why auto-tuning is used to find optimal kernel parameters. --- ### Requirements Python version required: `python 3.6+` If you are about to autotune parameters for a new GPU (i.e. a GPU for which there are no auto-tuned parameters yet), please first follow [the instructions for a new GPU](https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/README.md#adding-support-for-a-new-gpu-card). Install all python packages required (if you do not want this project's requirements to interfere with your other Python projects, consider doing so in a [virtual environment](https://docs.python.org/3/tutorial/venv.html)), using ```bash pip install -r requirements.txt ``` --- ### Auto-tuning procedure #### 1. Go to the `libsmm_acc/tune` directory ```bash $ cd dbcsr/src/acc/libsmm_acc/tune ``` The `parameters.h` file (a C++ header file generated from the JSON record of multiplication kernels and their optimal parameters) is needed for the auto-tuning procedure. One can copy it over from a build directory for example, as follows: ```bash $ cp ~/dbcsr/build_dir/src/acc/libsmm_acc/parameters.h ../ ``` #### 2. Adapt `tune_setup.py` to your environment The `tune_setup.py` script generates job files. You have to adapt the script to the environment of your supercomputer and your personal settings. ``` ... def gen_jobfile(outdir, m, n, k): ... output = "#!/bin/bash -l\n" output += "#SBATCH --nodes=%d\n" % num_nodes output += "#SBATCH --ntasks-per-core=1\n" output += "#SBATCH --ntasks-per-node=1\n" output += "#SBATCH --cpus-per-task=" + "%d\n" % cpus_per_node output += "#SBATCH --time=%s\n" % time output += "#SBATCH --partition=normal\n" output += "#SBATCH --constraint=gpu\n" output += "\n" output += "source ${MODULESHOME}/init/sh;\n" output += "module load daint-gpu\n" output += "module unload PrgEnv-cray\n" output += "module load PrgEnv-gnu\n" if compiler == "nvcc": output += "module load cudatoolkit/8.0.61_2.4.9-6.0.7.0_17.1__g899857c\n" else: # i.e. compiler = hipcc output += "module load hip\n" output += "module list\n" output += "export CRAY_CUDA_MPS=1\n" output += "cd $SLURM_SUBMIT_DIR \n" output += "\n" output += "date\n" ... ... ``` #### 3. Run the script `tune_setup.py` ##### Script arguments Specify which GPU you are auto-tuning for by passing the appropriate `parameters_GPU.json` file as an argument with `-p/--params`. Specify which compiler to use for compiling kernel code by passing `nvcc` or `hipcc` as an argument with `-b/--compiler`. More arguments can be set, run ```bash $ ./tune_setup.py --help ``` for more information. ##### Script positional arguments (block sizes to autotune) In addition, the script takes as arguments the block sizes you want to add to `libsmm_acc`. You can specify these as a list of integers or provide the parameter file of a different GPU from which to read the block sizes to autotune. ##### Examples For example, if the system you want to autotune for contains blocks of size 5 and 8, run: ```bash $ ./tune_setup.py 5 8 -p ../parameters/parameters_P100.json Reading parameters from parameters_P100.json libsmm_acc: Found 74096 existing parameter sets, of which 1641 are autotuned and 72455 are predicted. Requested to autotune 8 triplets Found 41824 parameter sets for 5x5x5 Found 83648 parameter sets for 5x5x8 Found 103072 parameter sets for 5x8x5 Found 103072 parameter sets for 5x8x8 Found 103072 parameter sets for 8x5x5 Found 103072 parameter sets for 8x5x8 Found 125344 parameter sets for 8x8x5 Found 125344 parameter sets for 8x8x8 ``` Or, if you want to obtain, for the NVIDIA P100, the parameters of the same block sizes as recorded for the NVIDIA K40, run: ```bash $ ./tune_setup.py -p ../parameters/parameters_P100.json ../parameters/parameters_K40.json Reading parameters from parameters_P100.json libsmm_acc: Found 74093 existing parameter sets, of which 1638 are autotuned and 72455 are predicted. Reading parameters to autotune from parameters_K40.json Requested to autotune 19 triplets Found 41824 parameter sets for 5x5x5 Found 95648 parameter sets for 6x6x6 Found 110496 parameter sets for 7x7x7 Found 125344 parameter sets for 8x8x8 Found 173764 parameter sets for 9x9x9 ... ``` ##### Output The script will create a directory for each combination of the block sizes: ```bash $ ls -d tune_* tune_5x5x5 tune_5x5x8 tune_5x8x5 tune_5x8x8 tune_8x5x5 tune_8x5x8 tune_8x8x5 tune_8x8x8 ``` Each directory contains a number of files: ```bash $ ls -1 tune_8x8x8/ Makefile tune_8x8x8_exe0_main.cu/cpp tune_8x8x8_exe0_part0.cu/cpp tune_8x8x8_exe0_part1.cu/cpp tune_8x8x8_exe0_part2.cu/cpp tune_8x8x8_exe0_part3.cu/cpp tune_8x8x8_exe0_part4.cu/cpp tune_8x8x8.job ``` For each possible parameter-set a *launcher* is generated. A launcher is a small snippet of C code, which launches the kernel by using the CUDA specific `<<< >>>`-notation or HIP's `hipLaunchKernelGGL` function. It also instantiates the C++ template which contains the actual kernel code. In order to parallelize the benchmarking, the launchers are distributed over multiple executables. Currently, up to 10'000 launchers are benchmarked by one *executable*. Each executable is linked together from several `tune_*_part???.o` and a `tune_*_main.o`. Each part-files contains up to 100 launchers. This allows to parallelize the compilation over multiple CPU cores. #### 4. Adapt `tune_submit.py` to your environment The script `tune_submit.py` was written for the slurm batch system as used e.g. by CRAY supercomputers. If your computer runs a different batch system, you have to adapt `tune_submit.py` accordingly. #### 5. Submit Jobs Each tune-directory contains a job file. Since there might be many tune-directories, the convenience script `tune_submit.py` can be used to submit jobs. It will go through all the `tune_*`-directories and check if its job has already been submitted or run. For this, the script calls `squeue` in the background and it searches for `slurm-*.out`files. In order to limit the number of jobs submitted at a time, a maximum number of jobs to submit can be specified with `-j`. When `tune_submit.py` is called without arguments, it will just list the jobs that could be submitted: ```bash $ ./tune_submit.py tune_5x5x5: Would submit, run with "doit!" tune_5x5x8: Would submit, run with "doit!" tune_5x8x5: Would submit, run with "doit!" tune_5x8x8: Would submit, run with "doit!" tune_8x5x5: Would submit, run with "doit!" tune_8x5x8: Would submit, run with "doit!" tune_8x8x5: Would submit, run with "doit!" tune_8x8x8: Would submit, run with "doit!" Number of jobs submitted: 8 ``` Only when `tune_submit.py` is called with `doit!` as its first argument, will it actually submit jobs: ```bash $ ./tune_submit.py doit! tune_5x5x5: Submitting Submitted batch job 277987 tune_5x5x8: Submitting Submitted batch job 277988 tune_5x8x5: Submitting Submitted batch job 277989 tune_5x8x8: Submitting Submitted batch job 277990 tune_8x5x5: Submitting Submitted batch job 277991 tune_8x5x8: Submitting Submitted batch job 277992 tune_8x8x5: Submitting Submitted batch job 277993 tune_8x8x8: Submitting Submitted batch job 277994 Number of jobs submitted: 8 ``` #### 6. Collect Results Run `tune_collect.py` to parse all log files and determine the best kernel for each blocksize: ```bash $ ./tune_collect.py Reading: tune_5x5x5/tune_5x5x5_exe0.log Reading: tune_5x5x8/tune_5x5x8_exe0.log Reading: tune_5x8x5/tune_5x8x5_exe0.log Reading: tune_5x8x8/tune_5x8x8_exe0.log Reading: tune_8x5x5/tune_8x5x5_exe0.log Reading: tune_8x5x8/tune_8x5x8_exe0.log Reading: tune_8x8x5/tune_8x8x5_exe0.log Reading: tune_8x8x8/tune_8x8x8_exe0.log Kernel_dnt_tiny(m=5, n=5, k=5, split_thread=32, threads=64, grouping=16, minblocks=1) , # 27.9623 GFlops Kernel_dnt_tiny(m=5, n=5, k=8, split_thread=32, threads=96, grouping=16, minblocks=1) , # 37.8978 GFlops Kernel_dnt_medium(m=5, n=8, k=5, tile_m=1, tile_n=1, threads=96, grouping=16, minblocks=8) , # 32.9231 GFlops Kernel_dnt_tiny(m=5, n=8, k=8, split_thread=32, threads=96, grouping=16, minblocks=1) , # 47.0366 GFlops Kernel_dnt_medium(m=8, n=5, k=5, tile_m=1, tile_n=1, threads=96, grouping=16, minblocks=12) , # 33.1999 GFlops Kernel_dnt_medium(m=8, n=5, k=8, tile_m=1, tile_n=1, threads=96, grouping=16, minblocks=12) , # 49.3499 GFlops Kernel_dnt_tiny(m=8, n=8, k=5, split_thread=32, threads=96, grouping=16, minblocks=1) , # 62.8469 GFlops Kernel_dnt_tiny(m=8, n=8, k=8, split_thread=32, threads=128, grouping=16, minblocks=1) , # 90.7763 GFlops Wrote parameters.json ``` The file `parameters.json` in `dbcsr/src/acc/libsmm_acc/parameters` now contains the newly autotuned parameters. #### 7. Merge new parameters with original parameter-file Run `tune_merge.py` to merge the new parameters with the original ones, within the directory `parameters`. ```bash $ ./tune_merge.py Merging parameters.json with parameters_P100.json Wrote parameters.new.json ``` The file `parameters.new.json` can now be used as a parameter file. Rename it to `parameters_GPU.json`, with the appropriate `GPU`. #### 8. Contribute parameters to the community **Contribute new optimal parameters** Submit a pull request updating the appropriate `parameters_GPU.json` file to the [DBCSR repository](https://github.com/cp2k/dbcsr). **Contribute autotuning data** See [instructions](https://github.com/cp2k/dbcsr-data#contributing) in DBCSR's [data repository](https://github.com/cp2k/dbcsr-data). dbcsr-2.8.0/src/acc/libsmm_acc/tune/archive.sh000077500000000000000000000021211472627742600211740ustar00rootroot00000000000000#!/bin/bash -e #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### echo "removing unneeded files...." rm -f tune_*/*.job tune_*/Makefile tune_*/*_exe? tune_*/*_part*.cu tune_*/*_part*.cpp tune_*/*.o fn="../libsmm_acc_tuning_`date +'%F'`.tgz" if [ -f $fn ]; then echo "Archive file exists already, aborting!" exit 1 fi set -x tar czf $fn . dbcsr-2.8.0/src/acc/libsmm_acc/tune/cleanup.sh000077500000000000000000000015531472627742600212120ustar00rootroot00000000000000#!/bin/bash -e #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### echo "removing tuning files...." rm -rf tune_*x*x* dbcsr-2.8.0/src/acc/libsmm_acc/tune/requirements.txt000066400000000000000000000000161472627742600225010ustar00rootroot00000000000000numpy==1.22.0 dbcsr-2.8.0/src/acc/libsmm_acc/tune/tune_collect.py000077500000000000000000000116231472627742600222600ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import sys import re import json import argparse from pathlib import Path sys.path.append("../") from kernels.smm_acc import descr_to_kernel # noqa: E402 re_mnk = re.compile(r"tune_(\d+)x(\d+)x(\d+)") re_winner = re.compile(r"\nWINNER: \d+ (.+)\n") re_gflops = re.compile(r"# ([0-9.]+) GFlop/s") re_errors = re.compile(r"Number of errors: (\d+)\n") from dataclasses import dataclass # noqa: E402 @dataclass class awinner: value: str = "" missing: int = 0 incomplete: int = 0 n_errors: int = 0 def tune_sort_key(path: Path): try: _, triple = path.name.split("_") m, n, k = triple.split("x") except ValueError: return (0, 0, 0) # sort non-matching dirs as they come at the beginning return (int(m), int(n), int(k)) # =============================================================================== def main(tune_dir=Path(".")): winners = dict() n_errors = 0 for dir in sorted(tune_dir.glob("tune_*"), key=tune_sort_key): if not dir.is_dir(): continue for log_fpath in sorted(dir.glob("tune_*.log")): mnk = tuple(int(i) for i in re_mnk.search(log_fpath.name).groups()) if mnk not in winners: winners[mnk] = awinner() if not log_fpath.exists(): winners[mnk] = awinner(value=f"log missing: {log_fpath}", missing=1) print( "WARNING: Missing log:", log_fpath, ", please re-run (cd tune_mxnxk; sbatch tune_mxnxk.job)", ) n_errors += 1 else: n_errors += process_log(log_fpath, mnk, winners) if n_errors > 0: print(f"WARNING: Found {int(n_errors)} issues, check above messages.") # Get kernel objects from list of strings kernels = [ descr_to_kernel(kernel_descr.value) for kernel_descr in winners.values() if not (kernel_descr.missing or kernel_descr.incomplete) ] kernels_dict = dict(zip([(k.m, k.n, k.k) for k in kernels], kernels)) new_file = "../parameters/parameters.json" with open(new_file, "w") as f: s = json.dumps( [ kernels_dict[kernel].as_dict_for_parameters_json for kernel in sorted(kernels_dict.keys()) ] ) s = s.replace("}, ", "},\n") s = s.replace("[", "[\n") s = s.replace("]", "\n]") f.write(s) print("\n") print("Wrote", new_file) # =============================================================================== def process_log(log_fn: Path, mnk, winners): print(f"Reading {log_fn}") content = log_fn.read_text() m = re_errors.search(content) if not m: winners[mnk].incomplete += 1 print( "WARNING: Found incomplete log:", log_fn, ", please re-run (cd tune_mxnxk; sbatch tune_mxnxk.job)", ) return 1 n_errors = int(m.group(1)) if n_errors != 0: winners[mnk].n_errors += n_errors return 1 old_gflops = 0.0 m = re_gflops.search(winners[mnk].value) if m: old_gflops = float(m.group(1)) new_winner = re_winner.search(content) if not new_winner: return 0 new_winner = new_winner.group(1).strip().replace("GFlops", "GFlop/s") new_gflops = float(re_gflops.search(new_winner).group(1)) if new_gflops > old_gflops: winners[mnk].value = new_winner return 0 # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Collect autotuning results: parse the log files contained in folders tune_*x*x* to determine the best kernel for each block size, and store the results in a file "parameters.json". This script is part of the workflow for autotuning optimal libsmm_acc parameters. For more details, see README.md. """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) args = parser.parse_args() main() dbcsr-2.8.0/src/acc/libsmm_acc/tune/tune_merge.py000077500000000000000000000062111472627742600217270ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import sys import json import argparse sys.path.append("../") from kernels.smm_acc import params_dict_to_kernel # noqa: E402 def main(param_fn): # Read new kernel parameters param_new = "../parameters/parameters.json" with open(param_new) as f: new_kernels = [params_dict_to_kernel(**params) for params in json.load(f)] # Read old kernel parameters with open(param_fn) as f: old_kernels = [params_dict_to_kernel(**params) for params in json.load(f)] # Merge two parameter lists print("Merging", param_new, "with", param_fn) kernels_dict = dict(zip([(k.m, k.n, k.k) for k in old_kernels], old_kernels)) new_kernels_dict = dict(zip([(k.m, k.n, k.k) for k in new_kernels], new_kernels)) kernels_dict.update(new_kernels_dict) # Write kernel parameters to new file new_file = "parameters.new.json" with open(new_file, "w") as f: s = json.dumps( [ kernels_dict[kernel].as_dict_for_parameters_json for kernel in sorted(kernels_dict.keys()) ] ) s = s.replace("}, ", "},\n") s = s.replace("[", "[\n") s = s.replace("]", "\n]") f.write(s) print("Wrote", new_file) # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Write a new kernel parameter file (parameters.new.json) as a unique merge of an already-existing parameter file (specified by `-p parameters_GPU.json`) and a new one (parameters.json) created by tune_collect.py. If a kernel (m, n, k) is listed in both the original parameter file and the new parameter file, retain its parameters as defined in the new parameter file. This script is part of the workflow for autotuning optimal libsmm_acc parameters. For more details, see README.md. """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument( "-p", "--params", metavar="parameters_GPU.json", type=str, default="../parameters/parameters_A100.json", help="parameter file in which to merge the newly obtained autotuned parameters", ) args = parser.parse_args() main(args.params) dbcsr-2.8.0/src/acc/libsmm_acc/tune/tune_setup.py000077500000000000000000000434371472627742600220030ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import sys import os import stat import json import math from itertools import product import argparse from pathlib import Path sys.path.append("../") from kernels.smm_acc_predict import ( # noqa: E402 gpu_architectures, kernel_algorithm, params_dict_to_kernel, compatible_mnk, ) # =============================================================================== def main( param_fn: Path, compiler, cpus_per_task, max_num_nodes, blocksizes, blocks_from_param_file, tune_dir: Path, ): # Read existing parameters assert ( param_fn.name in gpu_architectures.keys() ), f"Cannot find GPU architecture for file {param_fn.name}" arch_code = gpu_architectures[param_fn.name] with open("../kernels/gpu_properties.json") as fhandle: gpu_properties = json.load(fhandle)[arch_code] with open("../kernels/autotuning_properties.json") as fhandle: autotuning_properties = json.load(fhandle) with param_fn.open("r") as fhandle: all_kernels = [params_dict_to_kernel(**params) for params in json.load(fhandle)] print(f"Reading parameters from {param_fn}") autotuned_kernels = [k for k in all_kernels if k.autotuned] predicted_kernels = [k for k in all_kernels if not k.autotuned] print( "libsmm_acc: found %d existing parameter sets, of which %d are autotuned and %d are predicted." % (len(all_kernels), len(autotuned_kernels), len(predicted_kernels)) ) # Get blocksizes to be autotuned if blocks_from_param_file: # open and read file with open(blocksizes) as f: all_kernels_ref = [ params_dict_to_kernel(**params) for params in json.load(f) ] print(f"Reading parameters to autotune from {blocksizes}") triples = [(k.m, k.n, k.k) for k in all_kernels_ref if k.autotuned] else: assert len(set(blocksizes)) == len(blocksizes) blocksizes.sort() # Get (m, n, k) triplets to be autotuned triples = combinations(*blocksizes) print(f"Requested to autotune {len(triples)} triplets") for m, n, k in triples: existing = [kern for kern in autotuned_kernels if kern.can_handle(m, n, k)] if existing: print( "Found existing autotuned parameter set for %dx%dx%d, skipping." % (m, n, k) ) continue outdir = tune_dir / f"tune_{int(m)}x{int(n)}x{int(k)}" if outdir.exists(): print(f"Directory {outdir} exists already, skipping.") continue outdir.mkdir() gen_benchmark(outdir, gpu_properties, autotuning_properties, compiler, m, n, k) gen_jobfile(outdir, compiler, m, n, k, cpus_per_task, max_num_nodes) gen_makefile(outdir, compiler, arch_code) # =============================================================================== def format_params(params): output = [] order = [ "m", "n", "k", "tile_m", "tile_n", "w", "v", "split_thread", "threads", "blockdim", "grouping", ] for k in order: if k in params.keys(): output.append(f"{k}={int(params[k])}") for k in params.keys(): if k not in order: output.append(f"{k}={int(params[k])}") return f"({', '.join(output)})" def get_file_extension_from_compiler(compiler): return ".cu" if compiler == "nvcc" else ".cpp" # =============================================================================== def gen_benchmark(outdir, gpu_properties, autotuning_properties, compiler, m, n, k): includes = [] launcher_codes = [] launchers = [] kernel_descr = [] indent = " " file_extension = get_file_extension_from_compiler(compiler) # Get the kernel algorithms compatible with the given size: compatible_kernels = [ kernclass for classname, kernclass in kernel_algorithm.items() if compatible_mnk(classname, m, n, k) ] # Get the parameter sets to measure for this (m,n,k) for kernclass in compatible_kernels: params = kernclass.promising_parameters( m, n, k, gpu_properties, autotuning_properties ) if params == 0: continue for p in params: kern = kernclass(**p, source="autotuning_candidate", perf=0) includes.append(f"../../kernels/{kern.include}") launcher_codes.append(kern.launcher_code(compiler)) launchers.append(f"launch_{kern.name}") kernel_descr.append(kernclass.__name__ + format_params(p)) print(f"Found {len(launchers)} parameter sets for {int(m)}x{int(n)}x{int(k)}") if len(launchers) == 0: return # Compose the "include" line of the benchmark code incl_output = '#include "../../kernels/smm_acc_common.h"\n' for i in set(includes): incl_output += f'#include "{i}"\n' incl_output += "\n\n" # Compose the benchmark code # The benchmark is broken down in # - n_exe_files executables # - each executable is made of n_obj_files object files # - each object file is made up of launchers_per_obj launchers # - each launcher launches 1 GPU kernel with a certain set of kernel parameters max_launchers_per_exe = 10000 launchers_per_obj = 100 n_exe_files = int(len(launcher_codes) / max_launchers_per_exe) + 1 launchers_per_exe = int(len(launcher_codes) / n_exe_files) + 1 # Compose source code for each executable file for i in range(n_exe_files): chunk_a = i * launchers_per_exe chunk_b = min((i + 1) * launchers_per_exe, len(launcher_codes)) n_obj_files = math.ceil((chunk_b - chunk_a) / launchers_per_obj) if n_obj_files == 0: continue jdigits = int(math.log10(n_obj_files)) + 1 # Compose source code for each object file for j in range(n_obj_files): a = chunk_a + j * launchers_per_obj b = min(chunk_a + (j + 1) * launchers_per_obj, chunk_b) output = incl_output output += "\n\n".join(launcher_codes[a:b]) fn = outdir / f"tune_{m}x{n}x{k}_exe{i}_part{j:0{jdigits}}{file_extension}" writefile(fn, output) # Compose source code for "main" of executable file output = '#include "../../libsmm_acc_benchmark.h"\n\n' for j in range(chunk_b - chunk_a): output += ( f"int {launchers[chunk_a + j]}(const int *param_stack, int stack_size, " ) if compiler == "nvcc": output += "cudaStream_t stream, " else: output += "hipStream_t stream, " output += ( "int m_max, int n_max, int k_max," + " const double *a_data, const double *b_data, double *c_data);\n" ) output += "\n" output += "int main(int argc, char** argv) {\n" if compiler == "nvcc": output += ( indent + "cudaError_t err = cudaDeviceSetSharedMemConfig(cudaSharedMemBankSizeEightByte);\n" ) output += f"{indent}if(err != cudaSuccess) return(-1);\n" else: # i.e. compiler = hipcc output += ( indent + "hipError_t err = hipDeviceSetSharedMemConfig(hipSharedMemBankSizeEightByte);\n" ) output += f"{indent}if(err != hipSuccess) return(-1);\n" output += f"{indent}libsmm_acc_benchmark_t* handle;\n" output += f"{indent}KernelLauncher launchers[{int(chunk_b - chunk_a)}];\n" output += f"{indent}char *kernel_descr[{int(chunk_b - chunk_a)}];\n" for j in range(chunk_b - chunk_a): output += f"{indent}launchers[{int(j)}] = {launchers[chunk_a + j]};\n" output += indent + 'kernel_descr[%d] = (char *) "%s";\n' % ( j, kernel_descr[chunk_a + j], ) output += indent + "libsmm_acc_benchmark_init(&handle, tune, %d, %d, %d);\n" % ( m, n, k, ) output += ( indent + "int result = libsmm_acc_benchmark(handle, %d, %d, %d, %d, launchers, kernel_descr);\n" % (m, n, k, chunk_b - chunk_a) ) output += f"{indent}libsmm_acc_benchmark_finalize(handle);\n" output += f"{indent}return result;" output += "}\n" fn = ( outdir / f"tune_{int(m)}x{int(n)}x{int(k)}_exe{int(i)}_main{file_extension}" ) writefile(fn, output) # =============================================================================== def gen_jobfile(outdir, compiler, m, n, k, cpus_per_task, max_num_nodes=0): file_extension = get_file_extension_from_compiler(compiler) tprefix = f"tune_{int(m)}x{int(n)}x{int(k)}" all_exe_src = [fn.name for fn in outdir.glob(f"{tprefix}_*_main{file_extension}")] all_exe = sorted([fn.replace(f"_main{file_extension}", "") for fn in all_exe_src]) if max_num_nodes > 0: num_nodes = min(len(all_exe), max_num_nodes) else: num_nodes = len(all_exe) time = "00:40:00" output = f"""\ #!/bin/bash -l #SBATCH --nodes={int(num_nodes)} #SBATCH --exclusive #SBATCH --ntasks-per-core=1 #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task={int(cpus_per_task)} #SBATCH --time={time} #SBATCH --account=jiek61 #SBATCH --partition=dc-gpu #SBATCH --cuda-mps #SBATCH --gres=gpu:4 module purge module add GCC/11.3.0 module add ParaStationMPI/5.8.0-1-mt module add CUDA/11.7 module list nvidia-smi t1=$(date +%s) """ # Compilation num_nodes_busy = 0 for exe in all_exe: output += ( f"srun --nodes=1 --ntasks=1 --ntasks-per-node=1" f" --cpus-per-task={cpus_per_task} --exact make -j {cpus_per_task} {exe} &\n" ) num_nodes_busy += 1 if num_nodes_busy == num_nodes: output += "wait\n" num_nodes_busy = 0 output += "wait\n" output += "t2=$(date +%s)\n" output += "echo $((t2-t1)) seconds for compilation step\n\n" # Execution output += "t1=$(date +%s)\n" for exe in all_exe: output += ( f"srun --nodes=1 --ntasks=1 --ntasks-per-node=1" f" --cpus-per-task=1 --exact ./{exe} > {exe}.log 2>&1 & \n" ) num_nodes_busy += 1 if num_nodes_busy == num_nodes: output += "wait\n" num_nodes_busy = 0 output += "wait\n" output += "t2=$(date +%s)\n" output += "echo $((t2-t1)) seconds for execution step\n\n" # Winner output += "echo Over all winner:\n" output += f"grep WINNER {tprefix}_exe*.log | sort -n --field-separator='#' -k 2 | tail -n 1\n\n" # Cleaning output += "make realclean\n" fn = outdir / f"{tprefix}.job" writefile(fn, output) # =============================================================================== def gen_makefile(outdir, compiler, arch): file_extension = get_file_extension_from_compiler(compiler) # header output = ".SECONDARY:\n" output += f"vpath %{file_extension}../\n\n" output += ".PHONY: do_nothing build_all clean realclean\n\n" output += "do_nothing:\n\n" output += "clean:\n" output += " rm -f *.o\n\n" output += "realclean: clean\n" output += " rm -f *.cu\n\n" # target "build_all" all_exe_src = sorted( [fn.name for fn in outdir.glob(f"tune_*_main{file_extension}")] ) build_targets = [fn.replace(f"_main{file_extension}", "") for fn in all_exe_src] output += f"build_all: {' '.join(build_targets)}\n\n" # compilation rule for helper-files: libsmm_acc_benchmark, acc_cuda/hip output += "libsmm_acc_benchmark.o : ../../libsmm_acc_benchmark.cpp\n" output += "acc.o :" if compiler == "nvcc": output += " ../../../cuda/acc_cuda.cpp\n\n" else: output += " ../../../hip/acc_hip.cpp\n\n" output += "libsmm_acc_benchmark.o acc.o :\n" if compiler == "nvcc": output += ( "\tnvcc -O3 -D__TUNING -D__CUDA -arch=" + str(arch) + " -w -c -o $@ -std=c++11 $<\n\n" ) else: output += ( "\thipcc -O3 -D__TUNING -D__HIP -w -munsafe-fp-atomics -c -o $@ $<\n\n" ) # compilation rule for kernel files headers = " ".join([f"../{fn}" for fn in Path("../kernels").glob("*.h")]) output += f"%.o : %{file_extension} {headers}\n" if compiler == "nvcc": output += f" nvcc -O3 -D__TUNING -D__CUDA -arch={str(arch)} -w -c $<\n\n" else: output += "\thipcc -O3 -D__TUNING -D__HIP -w -munsafe-fp-atomics -c $<\n\n" # compilation rule for autotuning executables for exe_src in all_exe_src: parts = sorted( [ fn.name for fn in outdir.glob( exe_src.replace(f"_main{file_extension}", "_part*") ) ] ) deps = [exe_src, "libsmm_acc_benchmark.cpp", "acc.cpp"] + parts deps_obj = " ".join( [fn.replace(".cu", ".o").replace(".cpp", ".o") for fn in deps] ) exe = exe_src.replace(f"_main{file_extension}", "") output += f"{exe} : {deps_obj}\n" if compiler == "nvcc": output += ( f" nvcc -O3 -D__CUDA -arch={str(arch)} -w -o $@ $^ -lcuda -lnvrtc\n\n" ) else: rocm_path = os.getenv("ROCM_PATH", "/opt/rocm") output += f"\thipcc -O3 -D__HIP -w -munsafe-fp-atomics -o $@ $^ {rocm_path}/hip/lib/libamdhip64.so\n\n" # write Makefile writefile(outdir / "Makefile", output) # =============================================================================== def gen_collect(outdir: Path, triples): output = "#!/bin/bash\n" for m, n, k in triples: output += f"grep WINNER tune_{int(m)}x{int(n)}x{int(k)}_exe*.log | sort -n --field-separator='#' -k 2 | tail -n 1\n" output += "#EOF\n" fn = outdir / "collect_winners.sh" writefile(fn, output) fn.chmod(fn.stat().st_mode | stat.S_IEXEC) # =============================================================================== def writefile(fn: Path, content): if fn.exists() and fn.read_text() == content: return fn.write_text(content) # =============================================================================== def combinations(*sizes): return list(product(sizes, sizes, sizes)) # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Set up the autotuning of specified blocksizes. This script produces folders (tune_*x*x*) containing the code, Makefile and jobfiles for the autotuning of a given (m, n, k)-triplet. This script is part of the workflow for autotuning optimal libsmm_acc parameters. For more details, see README.md. """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument( "-p", "--params", metavar="parameters_GPU.json", default="../parameters/parameters_P100.json", type=Path, help="Parameter file that this autotuning should extend (pick the right GPU)", ) parser.add_argument( "-b", "--compiler", metavar="compiler", default="nvcc", help="Compiler to use for compiling kernel code (Options: nvcc, hipcc)", ) parser.add_argument( "-c", "--cpus_per_task", metavar="INT", default=128, type=int, help="Number of CPUs required per task", ) parser.add_argument( "-n", "--nodes", metavar="INT", default=1, type=int, help="Maximum number of nodes an slurm allocation can get. 0: not a limiting factor" + "(choose this option if you can allocate jobs of 20-30 nodes without a problem.", ) parser.add_argument( "blocksizes", metavar="BLOCKSIZE", nargs="+", type=str, help='Blocksize(s) to autotune. They can be provided as a list of integers (eg. "23",' + ' "4 5 13", "32 45") or provide a parameter file from which to read the blocksizes ' + "to autotune, of the format parameters_GPU.json.", ) args = parser.parse_args() # ========== # Verify option choice validity valid_compilers = ["nvcc", "hipcc"] assert ( args.compiler in valid_compilers ), f"Compiler chosen ({args.compiler}) is not valid, please choose among: {valid_compilers}" # ========== # Blocksizes from parameter file or as list of integers blocksizes_from_param_file = False if args.blocksizes[0].isdigit(): # blocksizes is a sequence of strings args.blocksizes = [int(b) for b in args.blocksizes] else: # blocksizes is a file name blocksizes_from_param_file = True args.blocksizes = args.blocksizes[0] # ========== main( args.params, args.compiler, args.cpus_per_task, args.nodes, args.blocksizes, blocksizes_from_param_file, Path("."), ) dbcsr-2.8.0/src/acc/libsmm_acc/tune/tune_submit.py000077500000000000000000000103131472627742600221310ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import os import argparse from subprocess import check_call, check_output from pathlib import Path def tune_sort_key(path: Path): try: _, triple = path.name.split("_") m, n, k = triple.split("x") except ValueError: return (0, 0, 0) # sort non-matching dirs as they come at the beginning return (int(m), int(n), int(k)) # =============================================================================== def main(submit_jobs, num_jobs, tune_dir: Path, sbatch_args): cmd = ["squeue", "--user", os.environ["USER"], "--format=%j", "--nohead"] submitted = check_output(cmd, encoding="utf-8") n_submits = 0 for dir in sorted(tune_dir.glob("tune_*"), key=tune_sort_key): if not dir.is_dir(): continue if list(dir.glob("slurm-*.out")): print(f"{dir.name:20}: Found slurm file(s)") continue if dir.name in submitted: print(f"{dir.name:20}: Found submitted job") continue n_submits += 1 if submit_jobs: print(f"{dir.name:20}: Submitting") check_call(f"cd {dir}; sbatch {sbatch_args} *.job", shell=True) else: jobfiles = list(dir.glob("*.job")) if len(jobfiles) == 1: print(f'{dir.name:20}: Would submit, run with "doit!"') elif len(jobfiles) == 0: print( f"{dir.name:20}: Cannot find jobfile, delete this folder and re-create with tune_setup.py" ) else: print( f"{dir.name:20}: Found multiple jobfiles, delete this folder and re-create with tune_setup.py" ) if num_jobs > 0: if n_submits >= num_jobs: break print(f"Number of jobs submitted: {n_submits}") # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Submit autotuning jobs: Each tune-directory contains a job file. Since there might be many tune-directories, the convenience script tune_submit.py can be used. It will go through all the tune_*-directories and check if it has already been submitted or run. For this the script calls squeue in the background and it searches for slurm-*.out files. This script is part of the workflow for autotuning optimal libsmm_acc parameters. For more details, see README.md. """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument("doit", metavar="doit!", nargs="?", type=str) parser.add_argument( "-j", "--num_jobs", metavar="INT", default=0, type=int, help="Maximum number of jobs to submit. 0: submit all", ) parser.add_argument( "-d", "--dir", metavar="tune_directory", default=".", type=Path, help="Path from which to read already-existing tune-folders and write new tune-folders", ) parser.add_argument( "--sbatch-args", metavar="sbatch_args", default="", type=str, help="Additional arguments passed to sbatch", ) args = parser.parse_args() submit_jobs = True if args.doit == "doit!" else False main(submit_jobs, args.num_jobs, args.dir, args.sbatch_args) dbcsr-2.8.0/src/acc/opencl/000077500000000000000000000000001472627742600154345ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/opencl/Makefile000066400000000000000000000247221472627742600171030ustar00rootroot00000000000000MAKDIR := $(subst //,,$(dir $(firstword $(MAKEFILE_LIST)))/) ACCDIR := $(MAKDIR)/.. INCACC := $(wildcard $(MAKDIR)/*.h*) $(ACCDIR)/acc.h SRCACC := $(wildcard $(MAKDIR)/*.c) OBJACC := $(SRCACC:.c=.o) INCSMM := $(wildcard $(MAKDIR)/smm/*.h*) \ $(MAKDIR)/smm/opencl_kernels.h \ $(ACCDIR)/acc_libsmm.h \ $(ACCDIR)/acc_bench.h \ $(NULL) SRCSMM := $(wildcard $(MAKDIR)/smm/*.c) OBJSMM := $(SRCSMM:.c=.o) KERNEL := $(wildcard $(MAKDIR)/smm/kernels/*.cl) INCALL := $(INCACC) $(INCSMM) LIBXSMMROOT := $(wildcard $(ACCDIR)/../../../../../libxsmm) ifeq (,$(LIBXSMMROOT)) LIBXSMMROOT := $(wildcard $(HOME)/libxsmm) endif UNAME := $(shell uname) HEADERONLY ?= 0 STATIC ?= 1 INTEL ?= 0 GNU ?= 0 DEV ?= 0 # select from set of predefined triplet specifications SPECID ?= 0 # limit shape in tests (zero or negative for unlimited) MAXEXT ?= 48 # number of tests (zero or negative for unlimited) NTRANS ?= 10 NSMMS ?= 10 MULTI ?= 0 ifneq (0,$(MULTI)) ACC_BENCH_SMM := $(ACCDIR)/acc_bench_smm.sh else ACC_BENCH_SMM := $(ACCDIR)/acc_bench_smm endif COMMAND := $(shell which command 2>/dev/null) ifneq (,$(COMMAND)) which = $(shell $(COMMAND) -v $1) else which = $(shell which $(firstword $1) 2>/dev/null) endif WITH_GPU := $(if $(WITH_GPU),$(WITH_GPU),$(GPUVER)) PARAMS_WITHGPU := $(MAKDIR)/smm/params/tune_multiply_$(WITH_GPU).csv PARAMS_DEFAULT := $(MAKDIR)/smm/tune_multiply.csv PARAMS := $(if $(wildcard $(PARAMS_WITHGPU)),$(PARAMS_WITHGPU),$(wildcard $(PARAMS_DEFAULT))) #PARAMDIR ?= $(MAKDIR)/smm/params ifeq (,$(PARAMS)) ifneq (,$(wildcard $(PARAMDIR))) WITH_GPUS := $(shell ls -1 $(PARAMDIR)/*.csv | cut -d. -f1 | rev | cut -d_ -f1 | rev) endif endif CFLAGS := -fPIC \ -Wall -Wextra -Wcast-qual \ -Wno-overlength-strings \ -Wno-variadic-macros \ -Wno-unused-function \ -Wno-long-long \ -D__OPENCL \ $(NULL) ifneq (,$(ELEM_TYPE)) CFLAGS += -DELEM_TYPE=$(ELEM_TYPE) endif ifneq (0,$(INTEL)) ifneq (1,$(INTEL)) CXX := icpx CC := icx else CXX := icpc CC := icc endif AR := $(if $(call which,xiar),xiar,ar) else CXX := g++ CC := gcc ifneq (Darwin,$(UNAME)) AR := gcc-ar else AR := ar endif endif ifneq (0,$(DEV)) ifeq (1,$(DEV)) CFLAGS += -std=c89 CFLAGS += -Wno-unused-parameter else # DEV=2 (and higher): linking is not intended CFLAGS += -D__DBCSR_ACC CFLAGS += -Wno-deprecated -Werror ifneq (2,$(DEV)) $(info DEBUG: $(CC) $(CXX)) ifneq (,$(findstring clang,$(CC) $(CXX))) override CC := clang++ --analyze else override CC := $(CXX) -xc++ endif else override CC := $(CXX) -xc++ endif $(info CC: $(shell $(CC) --version | head -n1)) OMP := 0 endif CFLAGS += -pedantic #else #CFLAGS += -std=c99 endif ifneq (0,$(DBG)) CPP_OPENCL_FLAGS += -C ifeq (,$(DBG)) CFLAGS += -O2 -DNDEBUG else ifneq (1,$(DBG)) CFLAGS += -D_DEBUG endif CFLAGS += -O0 endif else CFLAGS += -O2 -DNDEBUG SYM := 0 endif ifneq (0,$(SYM)) CFLAGS += -g endif ifneq (0,$(OMP)) ifneq (0,$(INTEL)) CFLAGS += -qopenmp LDFLAGS += -qopenmp else ifneq (Darwin,$(UNAME)) CFLAGS += -fopenmp LDFLAGS += -fopenmp else # macOS CFLAGS += -Xpreprocessor -fopenmp LDFLAGS += -lomp endif endif ifneq (,$(LIBXSMMROOT)) ifneq (0,$(STATIC)) ifeq (0,$(HEADERONLY)) ifneq (0,$(OMP)) LDFLAGS += $(LIBXSMMROOT)/lib/libxsmmext.a endif LDFLAGS += $(LIBXSMMROOT)/lib/libxsmm.a else CFLAGS_XSMM += -DLIBXSMM_DEFAULT_CONFIG endif LDFLAGS += $(LIBXSMMROOT)/lib/libxsmmnoblas.a else LDFLAGS += -L$(LIBXSMMROOT)/lib ifneq (Darwin,$(UNAME)) LDFLAGS += -Wl,-rpath=$(LIBXSMMROOT)/lib endif ifneq (0,$(OMP)) LDFLAGS += -lxsmmext endif LDFLAGS += -lxsmm -lxsmmnoblas endif CFLAGS_XSMM += -pthread -D__LIBXSMM -I$(LIBXSMMROOT)/include LDFLAGS += -pthread -ldl -lm endif ifeq (Darwin,$(UNAME)) LDFLAGS += -framework OpenCL else OPENCL_LIB := $(shell ldconfig -p 2>/dev/null | grep -m1 OpenCL | rev | cut -d' ' -f1 | rev) ifeq (,$(OPENCL_LIB)) OPENCL_LIB := $(wildcard /usr/lib/x86_64-linux-gnu/libOpenCL.so.1) endif ifeq (,$(CUDATOOLKIT_HOME)) CUDATOOLKIT_HOME := $(NVSDKCOMPUTE_ROOT) endif ifeq (,$(CUDATOOLKIT_HOME)) NVCC := $(call which,nvcc) CUDATOOLKIT_HOME := $(if $(NVCC),$(abspath $(dir $(NVCC))/..)) endif ifneq (,$(CUDATOOLKIT_HOME)) CUDA_LIBDIR := $(if $(wildcard $(CUDATOOLKIT_HOME)/lib64),lib64,lib) ifeq (,$(wildcard $(OPENCL_INC))) CLINC := $(strip $(lastword $(sort $(wildcard $(CUDATOOLKIT_HOME)/../cuda/*/targets/x86_64-linux/include/CL/cl.h)))) OPENCL_INC := $(if $(CLINC),$(abspath $(dir $(CLINC))/..),$(CUDATOOLKIT_HOME)/include) endif ifeq (,$(wildcard $(OPENCL_LIB))) LDFLAGS += -L$(CUDATOOLKIT_HOME)/$(CUDA_LIBDIR) LDFLAGS += -Wl,-rpath=$(CUDATOOLKIT_HOME)/$(CUDA_LIBDIR) endif else ifeq (,$(OPENCL_INC)) ifneq (,$(wildcard $(OPENCL_ROOT)/include/CL/cl.h)) OPENCL_INC := $(OPENCL_ROOT)/include LDFLAGS += -L$(OPENCL_ROOT)/lib64 else ifneq (,$(wildcard $(OPENCL_ROOT)/include/sycl/CL/cl.h)) OPENCL_INC := $(OPENCL_ROOT)/include/sycl LDFLAGS += -L$(OPENCL_ROOT)/compiler/lib/intel64 -lintlc endif endif # OPENCL_INC: directory containing CL/cl.h. ifneq (,$(wildcard $(OPENCL_INC))) CFLAGS += -I$(OPENCL_INC) endif # OPENCL_LIB: file/library to be linked ifneq (,$(wildcard $(OPENCL_LIB))) LDFLAGS += $(OPENCL_LIB) else LDFLAGS += -l:libOpenCL.so.1 endif endif # Collect all paths in LD_LIBRARY_PATH and LD_LIBRARY_PATH/stubs, and append to LDFLAGS LD_LIBRARY_DIRS := $(wildcard $(subst :, ,$(LD_LIBRARY_PATH))) LD_LIBSTUB_PATH := $(wildcard $(patsubst %,%/stubs,$(LD_LIBRARY_DIRS))) LIBPATHS := $(foreach DIR,$(LD_LIBRARY_DIRS),$(if $(filter -L$(DIR),$(LDFLAGS)),$(NULL),-L$(DIR))) LIBSTUBS := $(foreach DIR,$(LD_LIBSTUB_PATH),$(if $(filter -L$(DIR),$(LDFLAGS)),$(NULL),-L$(DIR))) LDFLAGS += $(LIBPATHS) $(LIBSTUBS) .PHONY: bench bench: $(ACCDIR)/acc_bench_smm $(ACCDIR)/acc_bench_trans .PHONY: all all: bench $(ACCDIR)/dbcsr_acc_test .PHONY: test test: test-interface test-trans test-smm .PHONY: test-interface test-interface: $(ACCDIR)/dbcsr_acc_test @echo "--- DBCSR Backend Interface" $(ACCDIR)/dbcsr_acc_test .PHONY: test-trans test-trans: bench $(eval SHAPES = $(shell $(ACCDIR)/acc_triplets.sh -k $(SPECID) -m $(MAXEXT) -n $(NTRANS) -a)) $(eval DEVICE = $(shell ACC_OPENCL_VERBOSE=1 CHECK=0 $(ACCDIR)/acc_bench_trans 1 1 1 2>&1 >/dev/null)) @echo "--- DBCSR OpenCL Transposes ($(words $(SHAPES)))" @echo "$(DEVICE)" @echo "LD_LIBRARY_PATH=${LD_LIBRARY_PATH}" ifneq (,$(LD_PRELOAD)) @echo "LD_PRELOAD=${LD_PRELOAD}" endif @echo "CC: $$($(CC) --version | head -n1)" @echo "runtime libraries:" @ldd $(ACCDIR)/acc_bench_trans @echo "hostname: $$(hostname)" @echo @for SHAPE in $(SHAPES); do \ $(ACCDIR)/acc_bench_trans $${SHAPE} || exit 1; \ echo; \ done $(MAKDIR)/test-smm.log: bench $(eval SHAPES = $(shell $(ACCDIR)/acc_triplets.sh -k $(SPECID) -m $(MAXEXT) -n $(NSMMS))) $(eval DEVICE = "$(shell LIBXSMM_VERBOSE=0 ACC_OPENCL_VERBOSE=1 CHECK=0 $(ACCDIR)/acc_bench_smm 1 1 1 2>&1 >/dev/null)") $(eval WITH_GPU = $(firstword $(foreach GPU,$(WITH_GPUS),$(findstring $(GPU),$(DEVICE))))) $(eval PARAMS = $(firstword $(wildcard $(PARAMDIR)/tune_multiply_$(WITH_GPU).csv))) $(eval GPUENV = $(if $(OPENCL_LIBSMM_SMM_PARAMS),$(NULL),$(if $(PARAMS),OPENCL_LIBSMM_SMM_PARAMS=$(PARAMS)))) @echo "--- DBCSR OpenCL SMMs ($(words $(SHAPES)))" @echo "$(DEVICE)" @if [ "$(GPUENV)" ]; then echo "$(GPUENV)"; fi @echo "LD_LIBRARY_PATH=${LD_LIBRARY_PATH}" ifneq (,$(LD_PRELOAD)) @echo "LD_PRELOAD=${LD_PRELOAD}" endif @echo "CC: $$($(CC) --version | head -n1)" @echo "runtime libraries:" @ldd $(ACCDIR)/acc_bench_smm @echo "hostname: $$(hostname)" @echo @echo "$(SHAPES)" | xargs -n1 | ($(GPUENV) CHECK=$(if $(CHECK),$(CHECK),1) stdbuf --output=L \ $(ACC_BENCH_SMM) /dev/stdin 2>$(MAKDIR)/test-smm.err && rm $(MAKDIR)/test-smm.err) | tee $@ .PHONY: test-smm test-smm: $(MAKDIR)/test-smm.log ifneq (,$(call which,datamash)) ifeq (,$(shell datamash geomean 2>&1 | grep invalid)) @echo "geomean: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 geomean 4) GFLOPS/s" endif @echo "median: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 median 4) GFLOPS/s" @echo "mean: $$(sed -n "/device:/p" $< 2>/dev/null | datamash -W -R 1 mean 4) GFLOPS/s" endif @if [ -s $(MAKDIR)/test-smm.err ]; then \ echo && cat $(MAKDIR)/test-smm.err; \ if [ "0" != "$(if $(CHECK),$(CHECK),1)" ]; then exit 1; fi; \ fi $(MAKDIR)/smm/opencl_kernels.h: $(MAKDIR)/acc_opencl.sh $(KERNEL) $(PARAMS) CPPFLAGS=$(CPP_OPENCL_FLAGS) $(MAKDIR)/acc_opencl.sh $(KERNEL) $(PARAMS) $@ .PHONY: backend backend: $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc.a: $(OBJACC) $(AR) -rs $@ $^ .PHONY: libsmm libsmm: $(ACCDIR)/dbcsr_acc_smm.a $(ACCDIR)/dbcsr_acc_smm.a: $(OBJSMM) $(AR) -rs $@ $^ %.o: %.c $(INCALL) $(MAKDIR)/Makefile $(CC) $(CFLAGS) $(CFLAGS_XSMM) -c $< -o $@ $(MAKDIR)/acc_bench_smm.o: $(ACCDIR)/acc_bench_smm.c $(MAKDIR)/Makefile ifneq (0,$(LIBXSMM)) $(CC) $(CFLAGS) $(CFLAGS_XSMM) -c $< -o $@ else $(CC) $(CFLAGS) -c $< -o $@ endif $(ACCDIR)/acc_bench_smm: $(MAKDIR)/acc_bench_smm.o $(ACCDIR)/dbcsr_acc_smm.a $(ACCDIR)/dbcsr_acc.a ifneq (,$(filter 0 1,$(DEV))) $(CC) $^ $(LDFLAGS) -o $@ else .PHONY: $(ACCDIR)/acc_bench_smm endif $(MAKDIR)/acc_bench_trans.o: $(ACCDIR)/acc_bench_trans.c $(MAKDIR)/Makefile ifneq (0,$(LIBXSMM)) $(CC) $(CFLAGS) $(CFLAGS_XSMM) -c $< -o $@ else $(CC) $(CFLAGS) -c $< -o $@ endif $(ACCDIR)/acc_bench_trans: $(MAKDIR)/acc_bench_trans.o $(ACCDIR)/dbcsr_acc_smm.a $(ACCDIR)/dbcsr_acc.a ifneq (,$(filter 0 1,$(DEV))) $(CC) $^ $(LDFLAGS) -o $@ else .PHONY: $(ACCDIR)/acc_bench_trans endif $(MAKDIR)/dbcsr_acc_test.o: $(ACCDIR)/../../tests/dbcsr_acc_test.c $(MAKDIR)/Makefile $(CC) $(CFLAGS) -I$(ACCDIR)/.. -c $< -o $@ $(ACCDIR)/dbcsr_acc_test: $(MAKDIR)/dbcsr_acc_test.o $(ACCDIR)/dbcsr_acc.a ifneq (,$(filter 0 1,$(DEV))) $(CC) $^ $(LDFLAGS) -o $@ else .PHONY: $(ACCDIR)/dbcsr_acc_test endif .PHONY: clean clean: @rm -f $(OBJACC) $(OBJSMM) @rm -f $(MAKDIR)/dbcsr_acc_test.o @rm -f $(MAKDIR)/acc_bench_trans.o @rm -f $(MAKDIR)/acc_bench_smm.o @rm -f $(MAKDIR)/smm/opencl_kernels.h @rm -f $(MAKDIR)/test-smm.err .PHONY: realclean realclean: clean @rm -f $(ACCDIR)/dbcsr_acc.a $(ACCDIR)/dbcsr_acc_smm.a @rm -f $(ACCDIR)/acc_bench_smm $(ACCDIR)/acc_bench_trans @rm -f $(ACCDIR)/dbcsr_acc_test @rm -f $(MAKDIR)/test-smm.log dbcsr-2.8.0/src/acc/opencl/PACKAGE000066400000000000000000000001431472627742600164100ustar00rootroot00000000000000{ "description": "OpenCL backend for accelerator API", "archive": "libdbcsr", "requires": [".."] } dbcsr-2.8.0/src/acc/opencl/README.md000066400000000000000000000062171472627742600167210ustar00rootroot00000000000000# Backend The OpenCL backend implements the [ACC interface](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc.h), which is exposed in Fortran and used throughout DBCSR's code base to drive (GPU-)acceleration based on ACC's device enumeration, data movement, and synchronization functionality. By design, DBCSR activates one device per rank (process). For instance, multiple GPUs can be used by the means of multiple ranks per system or at least one rank per device. The LIBSMM library complements the backend and implements the [ACC LIBSMM interface](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc_libsmm.h). All major GPU vendors support OpenCL even if the vendor-preferred programming model suggests otherwise. On Nvidia GPUs, the OpenCL backend can be used with CUDA based GPU-code in other portions of CP2K. The OpenCL based backend provides the following benefits: * Code portability between GPU vendors (if not performance portability). For instance, performance of the OpenCL backend matches the performance of the CUDA backend or exceeds it. * Acceptable performance for kernels not covered by specifically tuned parameters, and the ability to run on GPU if no tuned parameters are present. * Auto-tuning kernels within an acceptable time limit along with handy scripts to retune parameters and to carry forward an existing set (new GPU). Runtime settings are made by the means of environment variables. The OpenCL backend provides `acc_getenv.sh` to list all occurrences of `getenv` categorized into "OpenCL Backend environment variables" and "OpenCL LIBSMM environment variables". Common backend related settings are: * `ACC_OPENCL_DEVSPLIT`: integer enabling devices to be split into subdevices (non-zero/default: subdevices, zero: aggregated). * `ACC_OPENCL_DEVTYPE`: character string selecting "cpu", "gpu", "all" (unfiltered), or any other string (neither CPU or GPU). * `ACC_OPENCL_DEVICE`: non-negative integer number to select a device from the (internally enumerated) list of devices. * `ACC_OPENCL_VENDOR`: character string matching the vendor of the OpenCL device in a case-insensitive fashion, e.g., "intel". * `ACC_OPENCL_VERBOSE`: verbosity level (integer) with console output on `stderr`. * `ACC_OPENCL_VERBOSE=1`: outputs the number of devices found and the name of the selected device. * `ACC_OPENCL_VERBOSE=2`: outputs the duration needed to generate a requested kernel. * `ACC_OPENCL_VERBOSE=3`: outputs device-side performance of kernels (every launch profiled). * `ACC_OPENCL_DUMP`: dump preprocessed kernel source code (1) or dump compiled OpenCL kernels (2). * `ACC_OPENCL_DUMP=1`: dump preprocessed kernel source code and use it for JIT compilation. Instantiates the original source code using preprocessor definitions (`-D`) and collapses the code accordingly. * `ACC_OPENCL_DUMP=2`: dump compiled OpenCL kernels (depends on OpenCL implementation), e.g., PTX code on Nvidia. The OpenCL backend enumerates and orders devices by kind, i.e., GPU, CPU, and "other" (primary criterion) and by memory capacity (secondary criterion). Device IDs are zero-based as defined by the ACC interface (and less than what is permitted by `acc_get_ndevices`). dbcsr-2.8.0/src/acc/opencl/acc_getenv.sh000077500000000000000000000040771472627742600201010ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### FIND=$(command -v find) SORT=$(command -v sort) SED=$(command -v gsed) # GNU sed is desired (macOS) if [ ! "${SED}" ]; then SED=$(command -v sed) fi HERE="$(cd "$(dirname "$0")" && pwd -P)" SRC="${HERE}" EXT="c" if [ "${FIND}" ] && [ "${SORT}" ] && [ "${SED}" ] && [ -d "${SRC}" ]; then export LC_ALL=C ENVARS="$(${FIND} "${SRC}" -type f -name "*.${EXT}" -exec \ "${SED}" "s/getenv[[:space:]]*([[:space:]]*\".[^\"]*/\n&/g" {} \; | \ "${SED}" -n "s/.*getenv[[:space:]]*([[:space:]]*\"\(.[^\"]*\)..*/\1/p" | \ ${SORT} -u)" OTHERS=$(echo "${ENVARS}" | ${SED} "/ACC_OPENCL_/d;/OPENCL_LIBSMM_/d") if [ "${OTHERS}" ]; then echo "====================================" echo "Other environment variables" echo "====================================" echo "${ENVARS}" | ${SED} "/ACC_OPENCL_/d;/OPENCL_LIBSMM_/d" fi echo "====================================" echo "OpenCL Backend environment variables" echo "====================================" echo "${ENVARS}" | ${SED} -n "/ACC_OPENCL_/p" echo "====================================" echo "OpenCL LIBSMM environment variables" echo "====================================" echo "${ENVARS}" | ${SED} -n "/OPENCL_LIBSMM_/p" else >&2 echo "Error: missing prerequisites!" exit 1 fi dbcsr-2.8.0/src/acc/opencl/acc_opencl.c000066400000000000000000002420001472627742600176640ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #if defined(__OPENCL) # include "acc_opencl.h" # include # include # include # if defined(_WIN32) # include # include # else # if !defined(ACC_OPENCL_DL) # define ACC_OPENCL_DL # endif # include # include # include # endif # if defined(__DBCSR_ACC) # include "../acc_libsmm.h" # endif # if defined(ACC_OPENCL_DL) # include # endif # include # include # if !defined(S_ISDIR) && defined(S_IFMT) && defined(S_IFDIR) # define S_ISDIR(A) ((S_IFMT & (A)) == S_IFDIR) # endif # if !defined(S_IREAD) # define S_IREAD S_IRUSR # endif # if !defined(S_IWRITE) # define S_IWRITE S_IWUSR # endif # if !defined(ACC_OPENCL_NLOCKS) # define ACC_OPENCL_NLOCKS 4 # endif # if !defined(ACC_OPENCL_TEMPDIR) && 1 # define ACC_OPENCL_TEMPDIR "/tmp" # endif # if !defined(ACC_OPENCL_CACHE_DID) && 1 # define ACC_OPENCL_CACHE_DID # endif # if !defined(ACC_OPENCL_CACHE_DIR) && 0 # define ACC_OPENCL_CACHE_DIR ".cl_cache" # endif # if !defined(ACC_OPENCL_CPPBIN) && 1 # define ACC_OPENCL_CPPBIN "/usr/bin/cpp" # endif # if !defined(ACC_OPENCL_SEDBIN) && 1 # define ACC_OPENCL_SEDBIN "/usr/bin/sed" # endif /* attempt to enable command aggregation */ # if !defined(ACC_OPENCL_CMDAGR) && 1 # define ACC_OPENCL_CMDAGR # endif # if !defined(ACC_OPENCL_NCCS) && 1 # define ACC_OPENCL_NCCS 0 # endif # if defined(__cplusplus) extern "C" { # endif char c_dbcsr_acc_opencl_locks[ACC_OPENCL_CACHELINE * ACC_OPENCL_NLOCKS]; /* global configuration discovered during initialization */ c_dbcsr_acc_opencl_config_t c_dbcsr_acc_opencl_config; # if defined(ACC_OPENCL_CACHE_DID) int c_dbcsr_acc_opencl_active_id; # endif void c_dbcsr_acc_opencl_notify(const char /*errinfo*/[], const void* /*private_info*/, size_t /*cb*/, void* /*user_data*/); void c_dbcsr_acc_opencl_notify(const char errinfo[], const void* private_info, size_t cb, void* user_data) { LIBXSMM_UNUSED(private_info); LIBXSMM_UNUSED(cb); LIBXSMM_UNUSED(user_data); fprintf(stderr, "ERROR ACC/OpenCL: %s\n", errinfo); } /** * Comparator used with qsort; stabilized by tail condition (a < b ? -1 : 1). * Brings GPUs with local memory in front, followed by (potentially) integrated GPUs, * and further orders by memory capacity. */ int c_dbcsr_acc_opencl_order_devices(const void* /*dev_a*/, const void* /*dev_b*/); int c_dbcsr_acc_opencl_order_devices(const void* dev_a, const void* dev_b) { const cl_device_id* const a = (const cl_device_id*)dev_a; const cl_device_id* const b = (const cl_device_id*)dev_b; cl_device_type type_a = 0, type_b = 0; assert(NULL != a && NULL != b && a != b); ACC_OPENCL_EXPECT(EXIT_SUCCESS == clGetDeviceInfo(*a, CL_DEVICE_TYPE, sizeof(cl_device_type), &type_a, NULL)); ACC_OPENCL_EXPECT(EXIT_SUCCESS == clGetDeviceInfo(*b, CL_DEVICE_TYPE, sizeof(cl_device_type), &type_b, NULL)); if (CL_DEVICE_TYPE_DEFAULT & type_a) { return -1; } else if (CL_DEVICE_TYPE_DEFAULT & type_b) { return 1; } else { if (CL_DEVICE_TYPE_GPU & type_a) { if (CL_DEVICE_TYPE_GPU & type_b) { int unified_a, unified_b; size_t size_a, size_b; ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*a, NULL, &size_a, NULL, &unified_a)); ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*b, NULL, &size_b, NULL, &unified_b)); if ((0 == unified_a && 0 == unified_b) || (0 != unified_a && 0 != unified_b)) { return (size_a < size_b ? 1 : (size_a != size_b ? -1 : (a < b ? -1 : 1))); } /* discrete GPU goes in front */ else if (0 == unified_b) return 1; else return -1; } else return -1; } else if (CL_DEVICE_TYPE_GPU & type_b) { return 1; } else { if (CL_DEVICE_TYPE_CPU & type_a) { if (CL_DEVICE_TYPE_CPU & type_b) { size_t size_a, size_b; ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*a, NULL, &size_a, NULL, NULL)); ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*b, NULL, &size_b, NULL, NULL)); return (size_a < size_b ? 1 : (size_a != size_b ? -1 : (a < b ? -1 : 1))); } else return -1; } else if (CL_DEVICE_TYPE_CPU & type_b) { return 1; } else { size_t size_a = 0, size_b = 0; ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*a, NULL, &size_a, NULL, NULL)); ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_opencl_info_devmem(*b, NULL, &size_b, NULL, NULL)); return (size_a < size_b ? 1 : (size_a != size_b ? -1 : (a < b ? -1 : 1))); } } } } /* attempt to automatically initialize backend */ LIBXSMM_ATTRIBUTE_CTOR void c_dbcsr_acc_opencl_init(void) { ACC_OPENCL_EXPECT(EXIT_SUCCESS == c_dbcsr_acc_init()); } /* attempt to automatically finalize backend */ LIBXSMM_ATTRIBUTE_DTOR void c_dbcsr_acc_opencl_finalize(void) { assert(c_dbcsr_acc_opencl_config.ndevices < ACC_OPENCL_MAXNDEVS); if (0 != c_dbcsr_acc_opencl_config.ndevices) { int i; for (i = 0; i < ACC_OPENCL_MAXNDEVS; ++i) { const cl_device_id device_id = c_dbcsr_acc_opencl_config.devices[i]; if (NULL != device_id) { # if defined(CL_VERSION_1_2) && 0 /* avoid potential segfault */ ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseDevice(device_id)); # endif /* c_dbcsr_acc_opencl_create_context scans for non-NULL devices */ c_dbcsr_acc_opencl_config.devices[i] = NULL; } } if (NULL != c_dbcsr_acc_opencl_config.device.stream.queue) { /* release private stream */ clReleaseCommandQueue(c_dbcsr_acc_opencl_config.device.stream.queue); /* ignore return code */ } if (NULL != c_dbcsr_acc_opencl_config.device.context) { const cl_context context = c_dbcsr_acc_opencl_config.device.context; c_dbcsr_acc_opencl_config.device.context = NULL; clReleaseContext(context); /* ignore return code */ } for (i = 0; i < ACC_OPENCL_NLOCKS; ++i) { /* destroy locks */ ACC_OPENCL_DESTROY((ACC_OPENCL_LOCKTYPE*)(c_dbcsr_acc_opencl_locks + ACC_OPENCL_CACHELINE * i)); } /* release/reset buffers */ # if defined(ACC_OPENCL_MEM_DEVPTR) free(c_dbcsr_acc_opencl_config.memptrs); free(c_dbcsr_acc_opencl_config.memptr_data); # endif free(c_dbcsr_acc_opencl_config.streams); free(c_dbcsr_acc_opencl_config.stream_data); free(c_dbcsr_acc_opencl_config.events); free(c_dbcsr_acc_opencl_config.event_data); /* clear entire configuration structure */ memset(&c_dbcsr_acc_opencl_config, 0, sizeof(c_dbcsr_acc_opencl_config)); # if defined(ACC_OPENCL_CACHE_DID) c_dbcsr_acc_opencl_active_id = 0; /* reset cached active device-ID */ # endif libxsmm_finalize(); } } int c_dbcsr_acc_init(void) { # if defined(_OPENMP) /* initialization/finalization is not meant to be thread-safe */ int result = ((0 == omp_in_parallel() || /*main*/ 0 == omp_get_thread_num()) ? EXIT_SUCCESS : EXIT_FAILURE); # else int result = EXIT_SUCCESS; # endif # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if (EXIT_SUCCESS == result && 0 == c_dbcsr_acc_opencl_config.ndevices) { /* avoid to initialize multiple times */ cl_platform_id platforms[ACC_OPENCL_MAXNDEVS] = {NULL}; cl_device_id devices[ACC_OPENCL_MAXNDEVS]; char buffer[ACC_OPENCL_BUFFERSIZE]; const char *const env_devsplit = getenv("ACC_OPENCL_DEVSPLIT"), *const env_priority = getenv("ACC_OPENCL_PRIORITY"); const char *const env_devmatch = getenv("ACC_OPENCL_DEVMATCH"), *const env_devtype = getenv("ACC_OPENCL_DEVTYPE"); const char *const env_verbose = getenv("ACC_OPENCL_VERBOSE"), *const env_debug = getenv("ACC_OPENCL_DEBUG"); const char *const env_device = getenv("ACC_OPENCL_DEVICE"), *const env_dump_acc = getenv("ACC_OPENCL_DUMP"); const char *const env_timer = getenv("ACC_OPENCL_TIMER"), *const env_nlocks = getenv("ACC_OPENCL_NLOCKS"); const char* const env_dump = (NULL != env_dump_acc ? env_dump_acc : getenv("IGC_ShaderDumpEnable")); # if defined(ACC_OPENCL_NCCS) const char* const env_nccs = getenv("ACC_OPENCL_NCCS"); const int nccs = (NULL == env_nccs ? ACC_OPENCL_NCCS : atoi(env_nccs)); # endif const char *const env_neo = getenv("NEOReadDebugKeys"), *const env_wa = getenv("ACC_OPENCL_WA"); const int neo = (NULL == env_neo ? 1 : atoi(env_neo)); # if defined(ACC_OPENCL_XHINTS) const char* const env_xhints = (ACC_OPENCL_XHINTS); const int xhints_default = 1 + 2 + 4 + 8; # else const char* const env_xhints = NULL; const int xhints_default = 0; # endif # if defined(ACC_OPENCL_ASYNC) const char* const env_async = (ACC_OPENCL_ASYNC); const int async_default = 1 + 2; # else const char* const env_async = NULL; const int async_default = 0; # endif /*const char* const env_nranks = getenv("MPI_LOCALNRANKS"); const cl_uint nranks = LIBXSMM_MAX(NULL != env_nranks ? atoi(env_nranks) : 1, 1);*/ const cl_int devsplit = (NULL == env_devsplit ? /*(1 < nranks ? -1 : 0)*/ 0 : atoi(env_devsplit)); char* const env_devids = getenv("ACC_OPENCL_DEVIDS"); int device_id = (NULL == env_device ? 0 : atoi(env_device)); const int nlocks = (NULL == env_nlocks ? 1 /*default*/ : atoi(env_nlocks)); cl_uint nplatforms = 0, ndevices = 0, i; cl_device_type type = CL_DEVICE_TYPE_ALL; # if defined(_OPENMP) const int max_threads = omp_get_max_threads(), num_threads = omp_get_num_threads(); c_dbcsr_acc_opencl_config.nthreads = (num_threads < max_threads ? max_threads : num_threads); c_dbcsr_acc_opencl_config.nstreams = (num_threads < max_threads ? (ACC_OPENCL_MAXNITEMS * max_threads) : (ACC_OPENCL_MAXNITEMS)); # else c_dbcsr_acc_opencl_config.nthreads = 1; c_dbcsr_acc_opencl_config.nstreams = ACC_OPENCL_MAXNITEMS; # endif # if defined(ACC_OPENCL_CACHE_DID) assert(0 == c_dbcsr_acc_opencl_active_id); # endif assert(sizeof(ACC_OPENCL_LOCKTYPE) <= ACC_OPENCL_CACHELINE); assert(EXIT_SUCCESS == result); for (i = 0; i < ACC_OPENCL_NLOCKS; ++i) { ACC_OPENCL_INIT((ACC_OPENCL_LOCKTYPE*)(c_dbcsr_acc_opencl_locks + ACC_OPENCL_CACHELINE * i)); } c_dbcsr_acc_opencl_config.lock_main = (ACC_OPENCL_LOCKTYPE*)c_dbcsr_acc_opencl_locks; c_dbcsr_acc_opencl_config.lock_memory = /* 2nd lock-domain */ (1 < LIBXSMM_MIN(nlocks, ACC_OPENCL_NLOCKS) ? ((ACC_OPENCL_LOCKTYPE*)(c_dbcsr_acc_opencl_locks + ACC_OPENCL_CACHELINE * 1)) : c_dbcsr_acc_opencl_config.lock_main); c_dbcsr_acc_opencl_config.lock_stream = /* 3rd lock-domain */ (2 < LIBXSMM_MIN(nlocks, ACC_OPENCL_NLOCKS) ? ((ACC_OPENCL_LOCKTYPE*)(c_dbcsr_acc_opencl_locks + ACC_OPENCL_CACHELINE * 2)) : c_dbcsr_acc_opencl_config.lock_main); c_dbcsr_acc_opencl_config.lock_event = /* 4th lock-domain */ (3 < LIBXSMM_MIN(nlocks, ACC_OPENCL_NLOCKS) ? ((ACC_OPENCL_LOCKTYPE*)(c_dbcsr_acc_opencl_locks + ACC_OPENCL_CACHELINE * 3)) : c_dbcsr_acc_opencl_config.lock_main); c_dbcsr_acc_opencl_config.verbosity = (NULL == env_verbose ? 0 : atoi(env_verbose)); c_dbcsr_acc_opencl_config.priority = (NULL == env_priority ? /*default*/ 3 : atoi(env_priority)); c_dbcsr_acc_opencl_config.xhints = (NULL == env_xhints ? xhints_default : atoi(env_xhints)); c_dbcsr_acc_opencl_config.async = (NULL == env_async ? async_default : atoi(env_async)); c_dbcsr_acc_opencl_config.dump = (NULL == env_dump ? /*default*/ 0 : atoi(env_dump)); c_dbcsr_acc_opencl_config.debug = (NULL == env_debug ? c_dbcsr_acc_opencl_config.dump : atoi(env_debug)); c_dbcsr_acc_opencl_config.wa = neo * (NULL == env_wa ? ((1 != devsplit ? 0 : 4) + (8 + 16 + 32)) : atoi(env_wa)); assert(EXIT_SUCCESS == result); if (EXIT_SUCCESS != c_dbcsr_acc_opencl_device_uid(NULL /*device*/, env_devmatch, &c_dbcsr_acc_opencl_config.devmatch)) { c_dbcsr_acc_opencl_config.devmatch = 1; } libxsmm_init(); if (NULL != env_timer && (c_dbcsr_acc_opencl_timer_host == atoi(env_timer) || (env_timer == LIBXSMM_STRISTR(env_timer, "host") && 4 == strlen(env_timer)) || (env_timer == LIBXSMM_STRISTR(env_timer, "cpu") && 3 == strlen(env_timer)))) { c_dbcsr_acc_opencl_config.timer = c_dbcsr_acc_opencl_timer_host; } assert(EXIT_SUCCESS == result); # if defined(ACC_OPENCL_CACHE_DIR) { /* environment is populated before touching the compute runtime */ const char *const env_cache = getenv("ACC_OPENCL_CACHE"), *env_cachedir = getenv("NEO_CACHE_DIR"); int cache = (NULL == env_cache ? 0 : atoi(env_cache)); struct stat cachedir; if (0 == cache) { if (stat(ACC_OPENCL_CACHE_DIR, &cachedir) == 0 && S_ISDIR(cachedir.st_mode)) cache = 1; else if (stat(ACC_OPENCL_TEMPDIR "/" ACC_OPENCL_CACHE_DIR, &cachedir) == 0 && S_ISDIR(cachedir.st_mode)) cache = 2; } if (1 == cache) { static char neo_cachedir[] = "NEO_CACHE_DIR=" ACC_OPENCL_CACHE_DIR; static char ocl_cachedir[] = "cl_cache_dir=" ACC_OPENCL_CACHE_DIR; ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(neo_cachedir)); /* putenv before entering OpenCL */ ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(ocl_cachedir)); /* putenv before entering OpenCL */ env_cachedir = ACC_OPENCL_CACHE_DIR; } # if defined(ACC_OPENCL_TEMPDIR) else if (NULL == env_cachedir) { /* code-path entered by default */ if (NULL == env_cache || 0 != cache) { /* customize NEO_CACHE_DIR unless ACC_OPENCL_CACHE=0 */ static char neo_cachedir[] = "NEO_CACHE_DIR=" ACC_OPENCL_TEMPDIR "/" ACC_OPENCL_CACHE_DIR; ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(neo_cachedir)); /* putenv before entering OpenCL */ env_cachedir = ACC_OPENCL_TEMPDIR "/" ACC_OPENCL_CACHE_DIR; } if (0 != cache) { /* legacy-NEO is treated with explicit opt-in */ static char ocl_cachedir[] = "cl_cache_dir=" ACC_OPENCL_TEMPDIR "/" ACC_OPENCL_CACHE_DIR; ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(ocl_cachedir)); /* putenv before entering OpenCL */ } } # endif if (NULL != env_cachedir) { # if defined(_WIN32) LIBXSMM_UNUSED(env_cachedir); # else # if defined(S_IRWXU) && defined(S_IRGRP) && defined(S_IXGRP) && defined(S_IROTH) && defined(S_IXOTH) const int mode = S_IRWXU | S_IRGRP | S_IXGRP | S_IROTH | S_IXOTH; # else const int mode = 0xFFFFFFFF; # endif ACC_OPENCL_EXPECT(0 == mkdir(env_cachedir, mode) || EEXIST == errno); /* soft-error */ # endif } } assert(EXIT_SUCCESS == result); # endif # if defined(ACC_OPENCL_NCCS) if ((1 & c_dbcsr_acc_opencl_config.wa) && 0 != nccs && NULL == getenv("ZEX_NUMBER_OF_CCS")) { static char zex_nccs[ACC_OPENCL_MAXNDEVS * 8 + 32] = "ZEX_NUMBER_OF_CCS="; const int mode = ((1 == nccs || 2 == nccs) ? nccs : 4); int j = strlen(zex_nccs); for (i = 0; i < ACC_OPENCL_MAXNDEVS; ++i) { const char* const istr = (0 < i ? ",%u:%i" : "%u:%i"); const int n = LIBXSMM_SNPRINTF(zex_nccs + j, sizeof(zex_nccs) - j, istr, i, mode); if (0 < n) j += n; else { j = 0; break; } } if (0 < j && 0 == LIBXSMM_PUTENV(zex_nccs) && /* populate before touching the compute runtime */ (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity)) { fprintf(stderr, "INFO ACC/OpenCL: support multiple separate compute command streamers (%i-CCS mode)\n", mode); } } assert(EXIT_SUCCESS == result); # endif # if defined(ACC_OPENCL_DL) if (2 & c_dbcsr_acc_opencl_config.wa) { /* initialize L0 */ union { const void* dlsym; int (*ptr)(int flags); } ze_init; void* handle_libze = NULL; dlerror(); /* clear an eventual error status */ handle_libze = dlopen("libze_intel_gpu.so", RTLD_LAZY); if (NULL == handle_libze) handle_libze = dlopen("libze_intel_gpu.so.1", RTLD_LAZY); ze_init.dlsym = (NULL != handle_libze ? dlsym(handle_libze, "zeInit") : NULL); if (NULL != ze_init.dlsym) { const int ze_init_result = ze_init.ptr(0); if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "INFO ACC/OpenCL: Level-0 initialized (0x%08x)\n", ze_init_result); } } } assert(EXIT_SUCCESS == result); # endif if (~(1 + 2 + 32) & c_dbcsr_acc_opencl_config.wa) { /* environment is populated before touching the compute runtime */ static char a[] = "NEOReadDebugKeys=1", b[] = "ZE_FLAT_DEVICE_HIERARCHY=COMPOSITE", c[] = "EnableRecoverablePageFaults=0"; static char d[] = "DirectSubmissionOverrideBlitterSupport=0", *key_value[] = {a, b, c, d}; if (NULL == env_neo) ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(key_value[0])); if ((4 & c_dbcsr_acc_opencl_config.wa) && NULL == getenv("ZE_FLAT_DEVICE_HIERARCHY")) { ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(key_value[1])); } if ((8 & c_dbcsr_acc_opencl_config.wa) && NULL == getenv("EnableRecoverablePageFaults")) { ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(key_value[2])); } if ((16 & c_dbcsr_acc_opencl_config.wa) && NULL == getenv("DirectSubmissionOverrideBlitterSupport")) { ACC_OPENCL_EXPECT(0 == LIBXSMM_PUTENV(key_value[3])); } } assert(EXIT_SUCCESS == result); if (EXIT_SUCCESS == clGetPlatformIDs(0, NULL, &nplatforms) && 0 < nplatforms) { ACC_OPENCL_CHECK(clGetPlatformIDs(nplatforms <= ACC_OPENCL_MAXNDEVS ? nplatforms : ACC_OPENCL_MAXNDEVS, platforms, 0), "retrieve platform ids", result); } if (EXIT_SUCCESS == result) { if (NULL != env_devtype && '\0' != *env_devtype) { if (NULL != LIBXSMM_STRISTR(env_devtype, "gpu")) { type = CL_DEVICE_TYPE_GPU; } else if (NULL != LIBXSMM_STRISTR(env_devtype, "cpu")) { type = CL_DEVICE_TYPE_CPU; } else if (NULL != LIBXSMM_STRISTR(env_devtype, "acc") || NULL != LIBXSMM_STRISTR(env_devtype, "other")) { type = CL_DEVICE_TYPE_ACCELERATOR; } else { type = CL_DEVICE_TYPE_ALL; } } c_dbcsr_acc_opencl_config.ndevices = 0; for (i = 0; i < nplatforms; ++i) { if (EXIT_SUCCESS == clGetDeviceIDs(platforms[i], type, 0, NULL, &ndevices) && 0 < ndevices) { ACC_OPENCL_CHECK(clGetDeviceIDs(platforms[i], type, ndevices, devices, NULL), "retrieve device ids", result); if (EXIT_SUCCESS == result) { cl_uint j = 0; for (; j < ndevices; ++j) { # if defined(CL_VERSION_1_2) cl_device_partition_property properties[] = { CL_DEVICE_PARTITION_BY_AFFINITY_DOMAIN, CL_DEVICE_AFFINITY_DOMAIN_NUMA, /*terminator*/ 0}; cl_uint nunits = 0, n = 0; if ((1 < devsplit || 0 > devsplit) && /* Intel CPU (e.g., out of two sockets) yields thread-count of both sockets */ EXIT_SUCCESS == clGetDeviceInfo(devices[j], CL_DEVICE_MAX_COMPUTE_UNITS, sizeof(cl_uint), &nunits, NULL) && 1 < nunits) { n = LIBXSMM_MIN(1 < devsplit ? (cl_uint)devsplit : nunits, ACC_OPENCL_MAXNDEVS); properties[0] = CL_DEVICE_PARTITION_EQUALLY; properties[1] = (nunits + n - 1) / n; } if (0 == devsplit || 1 == devsplit || (c_dbcsr_acc_opencl_config.ndevices + 1) == ACC_OPENCL_MAXNDEVS || EXIT_SUCCESS != clCreateSubDevices(devices[j], properties, 0, NULL, &n)) # endif { c_dbcsr_acc_opencl_config.devices[c_dbcsr_acc_opencl_config.ndevices] = devices[j]; ++c_dbcsr_acc_opencl_config.ndevices; } # if defined(CL_VERSION_1_2) else if (1 < n) { /* create subdevices */ if (ACC_OPENCL_MAXNDEVS < (c_dbcsr_acc_opencl_config.ndevices + n)) { n = (cl_uint)ACC_OPENCL_MAXNDEVS - c_dbcsr_acc_opencl_config.ndevices; } if (EXIT_SUCCESS == clCreateSubDevices(devices[j], properties, n, c_dbcsr_acc_opencl_config.devices + c_dbcsr_acc_opencl_config.ndevices, NULL)) { ACC_OPENCL_CHECK(clReleaseDevice(devices[j]), "release device", result); c_dbcsr_acc_opencl_config.ndevices += n; } else break; } else { c_dbcsr_acc_opencl_config.devices[c_dbcsr_acc_opencl_config.ndevices] = devices[j]; ++c_dbcsr_acc_opencl_config.ndevices; } # endif } } /*else break;*/ } } } if (EXIT_SUCCESS == result && 0 < c_dbcsr_acc_opencl_config.ndevices) { const char* const env_vendor = getenv("ACC_OPENCL_VENDOR"); /* filter device by vendor (if requested) */ if (NULL != env_vendor && '\0' != *env_vendor) { for (i = 0; (int)i < c_dbcsr_acc_opencl_config.ndevices;) { if (EXIT_SUCCESS == clGetDeviceInfo(c_dbcsr_acc_opencl_config.devices[i], CL_DEVICE_VENDOR, ACC_OPENCL_BUFFERSIZE, buffer, NULL)) { if (NULL == LIBXSMM_STRISTR(buffer, env_vendor)) { # if defined(CL_VERSION_1_2) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseDevice(c_dbcsr_acc_opencl_config.devices[i])); # endif --c_dbcsr_acc_opencl_config.ndevices; if ((int)i < c_dbcsr_acc_opencl_config.ndevices) { /* keep original order (stable) */ memmove(&c_dbcsr_acc_opencl_config.devices[i], &c_dbcsr_acc_opencl_config.devices[i + 1], sizeof(cl_device_id) * (c_dbcsr_acc_opencl_config.ndevices - i)); } } else ++i; } else break; /* error: retrieving device vendor */ } } /* reorder devices according to c_dbcsr_acc_opencl_order_devices */ if (EXIT_SUCCESS == result && 1 < c_dbcsr_acc_opencl_config.ndevices) { qsort(c_dbcsr_acc_opencl_config.devices, c_dbcsr_acc_opencl_config.ndevices, sizeof(cl_device_id), c_dbcsr_acc_opencl_order_devices); } /* ACC_OPENCL_DEVIDS is parsed as a list of devices (whitelist) */ if (EXIT_SUCCESS == result && NULL != env_devids && '\0' != *env_devids) { cl_uint devids[ACC_OPENCL_MAXNDEVS], ndevids = 0; char* did = strtok(env_devids, ACC_OPENCL_DELIMS " "); for (; NULL != did && ndevids < ACC_OPENCL_MAXNDEVS; did = strtok(NULL, ACC_OPENCL_DELIMS " ")) { const int id = atoi(did); if (0 <= id && id < c_dbcsr_acc_opencl_config.ndevices) devids[ndevids++] = id; } if (0 < ndevids) { ndevices = (cl_uint)c_dbcsr_acc_opencl_config.ndevices; for (i = 0; i < ndevices; ++i) { cl_uint match = 0, j = 0; do if (i == devids[j]) { match = 1; break; } while (++j < ndevids); if (0 == match) { # if defined(CL_VERSION_1_2) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseDevice(c_dbcsr_acc_opencl_config.devices[i])); # endif c_dbcsr_acc_opencl_config.devices[i] = NULL; } } for (i = c_dbcsr_acc_opencl_config.ndevices - 1;; --i) { if (NULL == c_dbcsr_acc_opencl_config.devices[i]) { /* keep original order (stable) */ const cl_uint nmove = c_dbcsr_acc_opencl_config.ndevices - (i + 1); if (0 < nmove) { memmove( &c_dbcsr_acc_opencl_config.devices[i], &c_dbcsr_acc_opencl_config.devices[i + 1], sizeof(cl_device_id) * nmove); } --c_dbcsr_acc_opencl_config.ndevices; } if (0 == i) break; } } } } if (EXIT_SUCCESS == result && 0 < c_dbcsr_acc_opencl_config.ndevices) { /* preselect any default device or prune to homogeneous set of devices */ if (NULL == env_device || '\0' == *env_device) { char tmp[ACC_OPENCL_BUFFERSIZE] = ""; ndevices = (cl_uint)c_dbcsr_acc_opencl_config.ndevices; for (i = 0; i < ndevices; ++i) { cl_device_type itype; result = clGetDeviceInfo(c_dbcsr_acc_opencl_config.devices[i], CL_DEVICE_TYPE, sizeof(cl_device_type), &itype, NULL); if (EXIT_SUCCESS == result) { if (0 != (CL_DEVICE_TYPE_DEFAULT & itype)) { if (0 < i) { c_dbcsr_acc_opencl_config.devices[0] = c_dbcsr_acc_opencl_config.devices[i]; } c_dbcsr_acc_opencl_config.ndevices = 1; device_id = 0; break; } else if (CL_DEVICE_TYPE_ALL == type && NULL == env_devtype /*&& CL_DEVICE_TYPE_GPU == itype*/ && device_id <= (int)i) { result = clGetDeviceInfo(c_dbcsr_acc_opencl_config.devices[i], CL_DEVICE_NAME, ACC_OPENCL_BUFFERSIZE, buffer, NULL); if (EXIT_SUCCESS == result /* prune for homogeneous set of devices */ && ('\0' == *tmp || 0 == strncmp(buffer, tmp, ACC_OPENCL_BUFFERSIZE))) { c_dbcsr_acc_opencl_config.ndevices = i + 1; strncpy(tmp, buffer, ACC_OPENCL_BUFFERSIZE); } else break; /* error: retrieving device name */ } } else break; /* error: retrieving device type */ } } else { /* prune number of devices to only expose requested ID */ if (1 < c_dbcsr_acc_opencl_config.ndevices) { if (0 < device_id) { c_dbcsr_acc_opencl_config.devices[0] = c_dbcsr_acc_opencl_config.devices[device_id % c_dbcsr_acc_opencl_config.ndevices]; } c_dbcsr_acc_opencl_config.ndevices = 1; } device_id = 0; } } if (device_id < c_dbcsr_acc_opencl_config.ndevices) { if (EXIT_SUCCESS == result) { const size_t nhandles = ACC_OPENCL_MAXNITEMS * c_dbcsr_acc_opencl_config.nthreads; assert(0 < c_dbcsr_acc_opencl_config.ndevices); assert(c_dbcsr_acc_opencl_config.ndevices < ACC_OPENCL_MAXNDEVS); # if defined(ACC_OPENCL_MEM_DEVPTR) c_dbcsr_acc_opencl_config.memptrs = NULL; c_dbcsr_acc_opencl_config.memptr_data = NULL; c_dbcsr_acc_opencl_config.nmemptrs = 0; # endif c_dbcsr_acc_opencl_config.streams = NULL; c_dbcsr_acc_opencl_config.events = NULL; c_dbcsr_acc_opencl_config.stream_data = NULL; c_dbcsr_acc_opencl_config.event_data = NULL; c_dbcsr_acc_opencl_config.nstreams = c_dbcsr_acc_opencl_config.nevents = 0; # if defined(ACC_OPENCL_CACHE_DID) c_dbcsr_acc_opencl_active_id = device_id + 1; /* update c_dbcsr_acc_opencl_active_id */ # endif # if defined(ACC_OPENCL_MEM_DEVPTR) /* allocate and initialize memptr registry */ c_dbcsr_acc_opencl_config.nmemptrs = nhandles; c_dbcsr_acc_opencl_config.memptrs = (c_dbcsr_acc_opencl_info_memptr_t**)malloc( sizeof(c_dbcsr_acc_opencl_info_memptr_t*) * nhandles); c_dbcsr_acc_opencl_config.memptr_data = (c_dbcsr_acc_opencl_info_memptr_t*)malloc( sizeof(c_dbcsr_acc_opencl_info_memptr_t) * nhandles); if (NULL != c_dbcsr_acc_opencl_config.memptrs && NULL != c_dbcsr_acc_opencl_config.memptr_data) { c_dbcsr_acc_opencl_pmalloc_init(NULL /*lock*/, sizeof(c_dbcsr_acc_opencl_info_memptr_t), &c_dbcsr_acc_opencl_config.nmemptrs, (void**)c_dbcsr_acc_opencl_config.memptrs, c_dbcsr_acc_opencl_config.memptr_data); } else { free(c_dbcsr_acc_opencl_config.memptrs); free(c_dbcsr_acc_opencl_config.memptr_data); c_dbcsr_acc_opencl_config.memptr_data = NULL; c_dbcsr_acc_opencl_config.memptrs = NULL; c_dbcsr_acc_opencl_config.nmemptrs = 0; result = EXIT_FAILURE; } # endif /* allocate and initialize streams registry */ c_dbcsr_acc_opencl_config.nstreams = nhandles; c_dbcsr_acc_opencl_config.streams = (c_dbcsr_acc_opencl_stream_t**)malloc(sizeof(c_dbcsr_acc_opencl_stream_t*) * nhandles); c_dbcsr_acc_opencl_config.stream_data = (c_dbcsr_acc_opencl_stream_t*)malloc( sizeof(c_dbcsr_acc_opencl_stream_t) * nhandles); if (NULL != c_dbcsr_acc_opencl_config.streams && NULL != c_dbcsr_acc_opencl_config.stream_data) { c_dbcsr_acc_opencl_pmalloc_init(NULL /*lock*/, sizeof(c_dbcsr_acc_opencl_stream_t), &c_dbcsr_acc_opencl_config.nstreams, (void**)c_dbcsr_acc_opencl_config.streams, c_dbcsr_acc_opencl_config.stream_data); } else { free(c_dbcsr_acc_opencl_config.streams); free(c_dbcsr_acc_opencl_config.stream_data); c_dbcsr_acc_opencl_config.stream_data = NULL; c_dbcsr_acc_opencl_config.streams = NULL; c_dbcsr_acc_opencl_config.nstreams = 0; result = EXIT_FAILURE; } /* allocate and initialize events registry */ c_dbcsr_acc_opencl_config.nevents = nhandles; c_dbcsr_acc_opencl_config.events = (cl_event**)malloc(sizeof(cl_event*) * nhandles); c_dbcsr_acc_opencl_config.event_data = (cl_event*)malloc(sizeof(cl_event) * nhandles); if (NULL != c_dbcsr_acc_opencl_config.events && NULL != c_dbcsr_acc_opencl_config.event_data) { c_dbcsr_acc_opencl_pmalloc_init(NULL /*lock*/, sizeof(cl_event*), &c_dbcsr_acc_opencl_config.nevents, (void**)c_dbcsr_acc_opencl_config.events, c_dbcsr_acc_opencl_config.event_data); } else { free(c_dbcsr_acc_opencl_config.events); free(c_dbcsr_acc_opencl_config.event_data); c_dbcsr_acc_opencl_config.event_data = NULL; c_dbcsr_acc_opencl_config.events = NULL; c_dbcsr_acc_opencl_config.nevents = 0; result = EXIT_FAILURE; } if (EXIT_SUCCESS == result) { /* lastly, print active device and list of devices */ # if defined(ACC_OPENCL_ACTIVATE) if (0 <= ACC_OPENCL_ACTIVATE && ACC_OPENCL_ACTIVATE < c_dbcsr_acc_opencl_config.ndevices) { result = c_dbcsr_acc_opencl_set_active_device(NULL /*lock*/, ACC_OPENCL_ACTIVATE); } else { const char* const env_rank = (NULL != getenv("PMI_RANK") ? getenv("PMI_RANK") : getenv("OMPI_COMM_WORLD_LOCAL_RANK")); const int rank = (NULL != env_rank ? atoi(env_rank) : 0); if (0 < rank && 1 < c_dbcsr_acc_opencl_config.ndevices) { device_id = rank % c_dbcsr_acc_opencl_config.ndevices; } result = c_dbcsr_acc_opencl_set_active_device(NULL /*lock*/, device_id); } # else c_dbcsr_acc_opencl_config.device.uid = (cl_uint)device_id; /* hack */ # endif if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { char platform_name[ACC_OPENCL_BUFFERSIZE]; for (i = 0; i < (cl_uint)c_dbcsr_acc_opencl_config.ndevices; ++i) { if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_name(c_dbcsr_acc_opencl_config.devices[i], buffer, ACC_OPENCL_BUFFERSIZE, platform_name, ACC_OPENCL_BUFFERSIZE, /*cleanup*/ 0)) { fprintf(stderr, "INFO ACC/OpenCL: DEVICE -> \"%s : %s\" (%u)\n", platform_name, buffer, i); } } } } } } else { /* mark as initialized */ c_dbcsr_acc_opencl_config.ndevices = -1; } # if defined(__DBCSR_ACC) /* DBCSR shall call c_dbcsr_acc_init as well as libsmm_acc_init (since both interfaces are used). * Also, libsmm_acc_init may privately call c_dbcsr_acc_init (as it depends on the ACC interface). * The implementation of c_dbcsr_acc_init should hence be safe against "over initialization". * However, DBCSR only calls c_dbcsr_acc_init (and expects an implicit libsmm_acc_init). */ if (EXIT_SUCCESS == result) result = libsmm_acc_init(); # endif } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_finalize(void) { # if defined(_OPENMP) /* initialization/finalization is not meant to be thread-safe */ int result = ((0 == omp_in_parallel() || /*main*/ 0 == omp_get_thread_num()) ? EXIT_SUCCESS : EXIT_FAILURE); # else int result = EXIT_SUCCESS; # endif static void (*cleanup)(void) = c_dbcsr_acc_opencl_finalize; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(c_dbcsr_acc_opencl_config.ndevices < ACC_OPENCL_MAXNDEVS); if (0 != c_dbcsr_acc_opencl_config.ndevices && NULL != cleanup) { if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { int d; fprintf(stderr, "INFO ACC/OpenCL: pid=%u nthreads=%i", libxsmm_get_pid(), c_dbcsr_acc_opencl_config.nthreads); if (NULL != c_dbcsr_acc_opencl_config.device.context && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_id(c_dbcsr_acc_opencl_config.device.id, NULL /*devid*/, &d)) { fprintf(stderr, " device=%i", d); } fprintf(stderr, "\n"); } # if defined(__DBCSR_ACC) /* DBCSR may call c_dbcsr_acc_init as well as libsmm_acc_init() since both interface are used. * libsmm_acc_init may privately call c_dbcsr_acc_init (as it depends on the ACC interface). * The implementation of c_dbcsr_acc_init should be safe against "over initialization". * However, DBCSR only calls c_dbcsr_acc_init and expects an implicit libsmm_acc_init(). */ if (EXIT_SUCCESS == result) result = libsmm_acc_finalize(); # endif if (EXIT_SUCCESS == result) result = atexit(cleanup); cleanup = NULL; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } void c_dbcsr_acc_clear_errors(void) {} int c_dbcsr_acc_get_ndevices(int* ndevices) { int result; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif # if defined(ACC_OPENCL_LAZYINIT) /* DBCSR calls c_dbcsr_acc_get_ndevices before calling c_dbcsr_acc_init. */ result = c_dbcsr_acc_init(); if (EXIT_SUCCESS == result) # endif { if (NULL != ndevices && 0 != c_dbcsr_acc_opencl_config.ndevices) { *ndevices = (0 < c_dbcsr_acc_opencl_config.ndevices ? c_dbcsr_acc_opencl_config.ndevices : 0); result = EXIT_SUCCESS; } else result = EXIT_FAILURE; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_opencl_device_id(cl_device_id device, int* device_id, int* global_id) { int result = EXIT_SUCCESS, i; assert(c_dbcsr_acc_opencl_config.ndevices < ACC_OPENCL_MAXNDEVS); assert(NULL != device_id || NULL != global_id); for (i = 0; i < c_dbcsr_acc_opencl_config.ndevices; ++i) { if (device == c_dbcsr_acc_opencl_config.devices[i]) break; } if (i < c_dbcsr_acc_opencl_config.ndevices) { if (NULL != device_id) *device_id = i; if (NULL != global_id) { *global_id = i; for (++i; i < ACC_OPENCL_MAXNDEVS; ++i) { if (NULL != c_dbcsr_acc_opencl_config.devices[i]) { if (device == c_dbcsr_acc_opencl_config.devices[i]) { *global_id = i; break; } } else break; } } } else { if (NULL != device_id) *device_id = -1; if (NULL != global_id) *global_id = -1; if (NULL != device) result = EXIT_FAILURE; } return result; } int c_dbcsr_acc_opencl_device_vendor(cl_device_id device, const char vendor[], int use_platform_name) { char buffer[ACC_OPENCL_BUFFERSIZE]; int result = EXIT_SUCCESS; assert(NULL != device && NULL != vendor); if (0 == use_platform_name) { result = clGetDeviceInfo(device, CL_DEVICE_VENDOR, ACC_OPENCL_BUFFERSIZE, buffer, NULL); } else { cl_platform_id platform; result = clGetDeviceInfo(device, CL_DEVICE_PLATFORM, sizeof(cl_platform_id), &platform, NULL); if (EXIT_SUCCESS == result) { result = clGetPlatformInfo( platform, 1 == use_platform_name ? CL_PLATFORM_NAME : CL_PLATFORM_VENDOR, ACC_OPENCL_BUFFERSIZE, buffer, NULL); } } if (EXIT_SUCCESS == result) { result = (NULL != LIBXSMM_STRISTR(buffer, vendor) ? EXIT_SUCCESS : EXIT_FAILURE); } return result; } int c_dbcsr_acc_opencl_device_uid(cl_device_id device, const char devname[], unsigned int* uid) { int result; if (NULL != uid) { if (NULL != device && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(device, "intel", 0 /*use_platform_name*/)) { result = clGetDeviceInfo(device, 0x4251 /*CL_DEVICE_ID_INTEL*/, sizeof(unsigned int), uid, NULL); } else result = EXIT_FAILURE; if (EXIT_SUCCESS != result) { if (NULL != devname && '\0' != *devname) { *uid = (unsigned int)strtoul(devname, NULL, 0); if (0 == *uid) { const char *const begin = strrchr(devname, '['), *const end = strrchr(devname, ']'); if (NULL != begin && begin < end) { *uid = (unsigned int)strtoul(begin + 1, NULL, 0); } if (0 == *uid) { const size_t size = strlen(devname); const unsigned int hash = libxsmm_hash(devname, (unsigned int)size, 25071975 /*seed*/); *uid = libxsmm_hash(&hash, 4 /*size*/, hash >> 16 /*seed*/) & 0xFFFF; } } result = EXIT_SUCCESS; } else { result = EXIT_FAILURE; *uid = 0; } } } else result = EXIT_FAILURE; return result; } int c_dbcsr_acc_opencl_device_name( cl_device_id device, char name[], size_t name_maxlen, char platform[], size_t platform_maxlen, int cleanup) { int result_name = 0, result_platform = 0; assert(NULL != name || NULL != platform); if (NULL == device && 0 < c_dbcsr_acc_opencl_config.ndevices) { device = c_dbcsr_acc_opencl_config.devices[0]; /* NULL-device refers to device 0 */ } if (NULL != name && 0 != name_maxlen) { result_name = clGetDeviceInfo(device, CL_DEVICE_NAME, name_maxlen, name, NULL); if (0 != cleanup && EXIT_SUCCESS == result_name) { char* const part = strchr(name, ':'); if (NULL != part) *part = '\0'; } } if (NULL != platform && 0 != platform_maxlen) { cl_platform_id platform_id; result_platform = clGetDeviceInfo(device, CL_DEVICE_PLATFORM, sizeof(cl_platform_id), &platform_id, NULL); if (EXIT_SUCCESS == result_platform) { result_platform = clGetPlatformInfo(platform_id, CL_PLATFORM_NAME, platform_maxlen, platform, NULL); } } return result_name | result_platform; } int c_dbcsr_acc_opencl_device_level( cl_device_id device, int std_clevel[2], int std_level[2], char std_flag[16], cl_device_type* type) { char buffer[ACC_OPENCL_BUFFERSIZE]; unsigned int std_clevel_uint[2] = {0}, std_level_uint[2] = {0}; int result = EXIT_SUCCESS; assert(NULL != device && (NULL != std_clevel || NULL != std_level || NULL != std_flag || NULL != type)); result = clGetDeviceInfo(device, CL_DEVICE_OPENCL_C_VERSION, ACC_OPENCL_BUFFERSIZE / 2, buffer, NULL); if (EXIT_SUCCESS == result && (NULL != std_clevel || NULL != std_flag)) { if (2 == sscanf(buffer, "OpenCL C %u.%u", std_clevel_uint, std_clevel_uint + 1)) { std_clevel[0] = (int)std_clevel_uint[0]; std_clevel[1] = (int)std_clevel_uint[1]; } else result = EXIT_FAILURE; } if (EXIT_SUCCESS == result && (NULL != std_level || NULL != std_flag)) { result = clGetDeviceInfo( device, CL_DEVICE_VERSION, ACC_OPENCL_BUFFERSIZE - ACC_OPENCL_BUFFERSIZE / 2, buffer + ACC_OPENCL_BUFFERSIZE / 2, NULL); if (EXIT_SUCCESS == result) { if (2 == sscanf(buffer + ACC_OPENCL_BUFFERSIZE / 2, "OpenCL %u.%u", std_level_uint, std_level_uint + 1)) { std_level[0] = (int)std_level_uint[0]; std_level[1] = (int)std_level_uint[1]; } else result = EXIT_FAILURE; } } if (EXIT_SUCCESS == result && NULL != std_flag) { if (2 <= std_level_uint[0]) { const int nchar = LIBXSMM_SNPRINTF(std_flag, 16, "-cl-std=CL%u.0", std_level_uint[0]); if (0 >= nchar || 16 <= nchar) result = EXIT_FAILURE; } else if (1 <= std_level_uint[0]) { if (1 <= std_level_uint[1]) { const int nchar = LIBXSMM_SNPRINTF(std_flag, 16, "-cl-std=CL%u.%u", std_level_uint[0], std_level_uint[1]); if (0 >= nchar || 16 <= nchar) result = EXIT_FAILURE; } else if (1 <= std_clevel_uint[0]) { /* fallback */ const int nchar = LIBXSMM_SNPRINTF(std_flag, 16, "-cl-std=CL%u.%u", std_clevel_uint[0], std_clevel_uint[1]); if (0 >= nchar || 16 <= nchar) result = EXIT_FAILURE; } else *std_flag = '\0'; /* not an error */ } else *std_flag = '\0'; /* not an error */ } if (EXIT_SUCCESS == result && NULL != type) { result = clGetDeviceInfo(device, CL_DEVICE_TYPE, sizeof(cl_device_type), type, NULL); } if (EXIT_SUCCESS != result) { if (NULL != std_clevel) std_clevel[0] = std_clevel[1] = 0; if (NULL != std_level) std_level[0] = std_level[1] = 0; if (NULL != std_flag) *std_flag = '\0'; if (NULL != type) *type = 0; } return result; } int c_dbcsr_acc_opencl_device_ext(cl_device_id device, const char* const extnames[], int num_exts) { int result = ((NULL != extnames && 0 < num_exts) ? EXIT_SUCCESS : EXIT_FAILURE); char extensions[ACC_OPENCL_BUFFERSIZE], buffer[ACC_OPENCL_BUFFERSIZE]; assert(NULL != device); ACC_OPENCL_CHECK( clGetDeviceInfo(device, CL_DEVICE_EXTENSIONS, ACC_OPENCL_BUFFERSIZE, extensions, NULL), "retrieve device extensions", result); if (EXIT_SUCCESS == result) { do { if (NULL != extnames[--num_exts]) { const char* const end = buffer + strlen(extnames[num_exts]); /* before strtok */ char* ext = strtok(strncpy(buffer, extnames[num_exts], ACC_OPENCL_BUFFERSIZE - 1), ACC_OPENCL_DELIMS " \t"); for (; NULL != ext; ext = ((ext + 1) < end ? strtok((ext + 1) + strlen(ext), ACC_OPENCL_DELIMS " \t") : NULL)) { if (NULL == strstr(extensions, ext)) { return EXIT_FAILURE; } } } } while (0 < num_exts); } return result; } int c_dbcsr_acc_opencl_create_context(cl_device_id active_id, cl_context* context) { cl_platform_id platform = NULL; int result; assert(0 < c_dbcsr_acc_opencl_config.ndevices); assert(NULL != active_id && NULL != context); result = clGetDeviceInfo(active_id, CL_DEVICE_PLATFORM, sizeof(cl_platform_id), &platform, NULL); assert(EXIT_SUCCESS != result || NULL != platform); if (EXIT_SUCCESS == result) { void (*const notify)( const char*, const void*, size_t, void*) = (0 != c_dbcsr_acc_opencl_config.verbosity ? c_dbcsr_acc_opencl_notify : NULL); cl_context_properties properties[] = { CL_CONTEXT_PLATFORM, 0 /*placeholder*/, 0 /* end of properties */ }; cl_context ctx = NULL; properties[1] = (long)platform; ctx = clCreateContext(properties, 1 /*num_devices*/, &active_id, notify, NULL /* user_data*/, &result); if (EXIT_SUCCESS != result && CL_INVALID_DEVICE != result) { /* retry */ ctx = clCreateContext(NULL /*properties*/, 1 /*num_devices*/, &active_id, notify, NULL /* user_data*/, &result); } if (EXIT_SUCCESS == result) { assert(NULL != ctx); *context = ctx; if (0 != c_dbcsr_acc_opencl_config.verbosity) { char buffer[ACC_OPENCL_BUFFERSIZE]; int global_id = 0; if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_name( active_id, buffer, ACC_OPENCL_BUFFERSIZE, NULL /*platform*/, 0 /*platform_maxlen*/, /*cleanup*/ 1) && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_id(active_id, NULL /*devid*/, &global_id)) { const size_t size = strlen(buffer); unsigned int uid[] = {0, 0}; if ((EXIT_SUCCESS == c_dbcsr_acc_opencl_device_uid(NULL /*device*/, buffer, uid + 1)) && (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_uid(active_id, NULL /*devname*/, uid) || 0 != uid[1]) && uid[0] != uid[1]) { ACC_OPENCL_EXPECT(0 < LIBXSMM_SNPRINTF(buffer + size, LIBXSMM_MAX(0, ACC_OPENCL_BUFFERSIZE - size), " [0x%04x]", 0 != uid[0] ? uid[0] : uid[1])); } fprintf(stderr, "INFO ACC/OpenCL: ndevices=%i device%i=\"%s\"\n", c_dbcsr_acc_opencl_config.ndevices, global_id, buffer); } } } else { if (CL_INVALID_DEVICE == result && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "nvidia", 0 /*use_platform_name*/)) { fprintf(stderr, "WARN ACC/OpenCL: if MPI-ranks target the same device in exclusive mode,\n" " SMI must be used to enable sharing the device.\n"); } *context = NULL; } } return result; } int c_dbcsr_acc_opencl_set_active_device(ACC_OPENCL_LOCKTYPE* lock, int device_id) { int result = EXIT_SUCCESS; assert(c_dbcsr_acc_opencl_config.ndevices < ACC_OPENCL_MAXNDEVS); if (0 <= device_id && device_id < c_dbcsr_acc_opencl_config.ndevices) { /* accessing devices is thread-safe (array is fixed after initialization) */ const cl_device_id active_id = c_dbcsr_acc_opencl_config.devices[device_id]; if (NULL != active_id) { cl_device_id context_id = NULL; cl_context context = NULL; if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); context = c_dbcsr_acc_opencl_config.device.context; context_id = c_dbcsr_acc_opencl_config.device.id; if (NULL != context) { assert(NULL != context_id); if (active_id != context_id) { # if defined(CL_VERSION_1_2) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseDevice(context_id)); # endif result = clReleaseContext(context); context_id = NULL; context = NULL; } } assert(NULL == context_id || active_id == context_id); if (EXIT_SUCCESS == result && active_id != context_id) { result = c_dbcsr_acc_opencl_create_context(active_id, &context); assert(NULL != context || EXIT_SUCCESS != result); } if (EXIT_SUCCESS == result && active_id != context_id) { /* update/cache device-specific information */ if (NULL != c_dbcsr_acc_opencl_config.device.stream.queue) { /* release private stream */ ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseCommandQueue(c_dbcsr_acc_opencl_config.device.stream.queue)); } memset(&c_dbcsr_acc_opencl_config.device, 0, sizeof(c_dbcsr_acc_opencl_config.device)); result = c_dbcsr_acc_opencl_device_level(active_id, c_dbcsr_acc_opencl_config.device.std_clevel, c_dbcsr_acc_opencl_config.device.std_level, c_dbcsr_acc_opencl_config.device.std_flag, &c_dbcsr_acc_opencl_config.device.type); if (EXIT_SUCCESS == result) { char devname[ACC_OPENCL_BUFFERSIZE] = ""; const char* const sgexts[] = {"cl_intel_required_subgroup_size", "cl_intel_subgroups", "cl_khr_subgroups"}; size_t sgsizes[16], nbytes = 0, sgmin = (size_t)-1, i; # if defined(ACC_OPENCL_CMDAGR) ACC_OPENCL_STREAM_PROPERTIES_TYPE properties[4] = { CL_QUEUE_PROPERTIES, CL_QUEUE_OUT_OF_ORDER_EXEC_MODE_ENABLE, 0 /* terminator */ }; # endif # if defined(ACC_OPENCL_MEM_DEVPTR) cl_platform_id platform = NULL; cl_bitfield bitfield = 0; # endif c_dbcsr_acc_opencl_config.device.intel = (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "intel", 0 /*use_platform_name*/)); c_dbcsr_acc_opencl_config.device.nv = (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "nvidia", 0 /*use_platform_name*/)); if (EXIT_SUCCESS != c_dbcsr_acc_opencl_device_name(active_id, devname, ACC_OPENCL_BUFFERSIZE, NULL /*platform*/, 0 /*platform_maxlen*/, /*cleanup*/ 1) || EXIT_SUCCESS != c_dbcsr_acc_opencl_device_uid(active_id, devname, &c_dbcsr_acc_opencl_config.device.uid)) { c_dbcsr_acc_opencl_config.device.uid = (cl_uint)-1; } if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "amd", 0 /*use_platform_name*/) || EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "amd", 1 /*use_platform_name*/)) { c_dbcsr_acc_opencl_config.device.amd = 1; if ('\0' != *devname) { const char* const gfxname = LIBXSMM_STRISTR(devname, "gfx"); if (NULL != gfxname && 90 <= atoi(gfxname + 3)) { c_dbcsr_acc_opencl_config.device.amd = 2; } } } if (EXIT_SUCCESS != clGetDeviceInfo(active_id, CL_DEVICE_HOST_UNIFIED_MEMORY, sizeof(cl_bool) /*cl_int*/, &c_dbcsr_acc_opencl_config.device.unified, NULL)) { c_dbcsr_acc_opencl_config.device.unified = CL_FALSE; } if (EXIT_SUCCESS != clGetDeviceInfo(active_id, CL_DEVICE_MAX_WORK_GROUP_SIZE, sizeof(size_t), c_dbcsr_acc_opencl_config.device.wgsize, NULL)) { c_dbcsr_acc_opencl_config.device.wgsize[0] = 1; } if (EXIT_SUCCESS != clGetDeviceInfo(active_id, 4199 /*CL_DEVICE_PREFERRED_WORK_GROUP_SIZE_MULTIPLE*/, sizeof(size_t), c_dbcsr_acc_opencl_config.device.wgsize + 1, NULL)) /* CL_VERSION_3_0 */ { c_dbcsr_acc_opencl_config.device.wgsize[1] = 1; } assert(0 == c_dbcsr_acc_opencl_config.device.wgsize[2]); if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(active_id, sgexts, 2) && EXIT_SUCCESS == clGetDeviceInfo(active_id, 0x4108 /*CL_DEVICE_SUB_GROUP_SIZES_INTEL*/, sizeof(sgsizes), sgsizes, &nbytes)) { for (i = 0; (i * sizeof(size_t)) < nbytes; ++i) { const size_t sgsize = sgsizes[i]; if (sgsize < sgmin) sgmin = sgsize; if (0 != c_dbcsr_acc_opencl_config.device.wgsize[1] && 0 == (sgsize % c_dbcsr_acc_opencl_config.device.wgsize[1]) && c_dbcsr_acc_opencl_config.device.wgsize[2] < sgsize) { if (c_dbcsr_acc_opencl_config.device.wgsize[1] < sgsize) c_dbcsr_acc_opencl_config.device.wgsize[1] = sgsize; c_dbcsr_acc_opencl_config.device.wgsize[2] = sgsize; } } if (0 != c_dbcsr_acc_opencl_config.device.wgsize[2]) c_dbcsr_acc_opencl_config.device.wgsize[2] = sgmin; } else { c_dbcsr_acc_opencl_config.device.wgsize[2] = 0; } # if defined(ACC_OPENCL_XHINTS) && defined(ACC_OPENCL_MEM_DEVPTR) if (0 != (1 & c_dbcsr_acc_opencl_config.xhints) && 2 <= *c_dbcsr_acc_opencl_config.device.std_level && 0 != c_dbcsr_acc_opencl_config.device.intel && 0 == c_dbcsr_acc_opencl_config.device.unified && EXIT_SUCCESS == clGetDeviceInfo(active_id, CL_DEVICE_PLATFORM, sizeof(cl_platform_id), &platform, NULL) && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(active_id, "intel", 2 /*platform vendor*/) && EXIT_SUCCESS == clGetDeviceInfo(active_id, 0x4191 /*CL_DEVICE_DEVICE_MEM_CAPABILITIES_INTEL*/, sizeof(cl_bitfield), &bitfield, NULL) && 0 != bitfield) /* cl_intel_unified_shared_memory extension */ { void* ptr = NULL; ptr = clGetExtensionFunctionAddressForPlatform(platform, "clSetKernelArgMemPointerINTEL"); LIBXSMM_ASSIGN127(&c_dbcsr_acc_opencl_config.device.clSetKernelArgMemPointerINTEL, &ptr); ptr = clGetExtensionFunctionAddressForPlatform(platform, "clEnqueueMemFillINTEL"); LIBXSMM_ASSIGN127(&c_dbcsr_acc_opencl_config.device.clEnqueueMemFillINTEL, &ptr); ptr = clGetExtensionFunctionAddressForPlatform(platform, "clEnqueueMemcpyINTEL"); LIBXSMM_ASSIGN127(&c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL, &ptr); ptr = clGetExtensionFunctionAddressForPlatform(platform, "clDeviceMemAllocINTEL"); LIBXSMM_ASSIGN127(&c_dbcsr_acc_opencl_config.device.clDeviceMemAllocINTEL, &ptr); ptr = clGetExtensionFunctionAddressForPlatform(platform, "clMemFreeINTEL"); LIBXSMM_ASSIGN127(&c_dbcsr_acc_opencl_config.device.clMemFreeINTEL, &ptr); } # endif # if defined(ACC_OPENCL_CMDAGR) if (0 != c_dbcsr_acc_opencl_config.device.intel) { /* device vendor (above) can now be used */ int result_cmdagr = EXIT_SUCCESS; const cl_command_queue q = ACC_OPENCL_CREATE_COMMAND_QUEUE(context, active_id, properties, &result_cmdagr); if (EXIT_SUCCESS == result_cmdagr) { # if 0 /* force host-timer? */ c_dbcsr_acc_opencl_config.timer = c_dbcsr_acc_opencl_timer_host; # endif assert(NULL != q); clReleaseCommandQueue(q); } } # endif properties[1] = 0; c_dbcsr_acc_opencl_config.device.stream.queue = ACC_OPENCL_CREATE_COMMAND_QUEUE(context, active_id, properties, &result); } if (EXIT_SUCCESS == result) { if (active_id != context_id) { assert(active_id != c_dbcsr_acc_opencl_config.device.id); c_dbcsr_acc_opencl_config.device.context = context; c_dbcsr_acc_opencl_config.device.id = active_id; } assert(active_id == c_dbcsr_acc_opencl_config.device.id); } else memset(&c_dbcsr_acc_opencl_config.device, 0, sizeof(c_dbcsr_acc_opencl_config.device)); } if (NULL != lock) ACC_OPENCL_RELEASE(lock); } else result = EXIT_FAILURE; } else result = EXIT_FAILURE; assert(EXIT_SUCCESS == result || NULL == c_dbcsr_acc_opencl_config.device.context); return result; } int c_dbcsr_acc_set_active_device(int device_id) { /* avoid ACC_OPENCL_PROFILE in this routine */ int result = EXIT_SUCCESS; if (0 <= device_id && device_id < c_dbcsr_acc_opencl_config.ndevices) { # if defined(ACC_OPENCL_CACHE_DID) if (c_dbcsr_acc_opencl_active_id != (device_id + 1)) # endif { result = c_dbcsr_acc_opencl_set_active_device(c_dbcsr_acc_opencl_config.lock_main, device_id); # if defined(ACC_OPENCL_CACHE_DID) if (EXIT_SUCCESS == result) c_dbcsr_acc_opencl_active_id = device_id + 1; # endif } } else result = EXIT_FAILURE; ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_opencl_flags_atomics(const c_dbcsr_acc_opencl_device_t* devinfo, c_dbcsr_acc_opencl_atomic_fp_t kind, const char* exts[], size_t* exts_maxlen, char flags[], size_t flags_maxlen) { size_t ext1, ext2; int result = 0; for (ext1 = 0; ext1 < (NULL != exts_maxlen ? *exts_maxlen : 0); ++ext1) { if (NULL == exts[ext1] || '\0' == *exts[ext1]) break; } for (ext2 = ext1 + 1; ext2 < (NULL != exts_maxlen ? *exts_maxlen : 0); ++ext2) { if (NULL == exts[ext2] || '\0' == *exts[ext2]) break; } if (NULL != devinfo && NULL != exts_maxlen && ext2 < *exts_maxlen) { const char* atomic_type = ""; switch (kind) { case c_dbcsr_acc_opencl_atomic_fp_64: { exts[ext1] = "cl_khr_fp64 cl_khr_int64_base_atomics cl_khr_int64_extended_atomics"; if (2 <= *devinfo->std_level && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { atomic_type = "-DTA=long -DTA2=atomic_long -DTF=atomic_double"; } else { exts[ext1] = "cl_khr_fp64 cl_khr_int64_base_atomics"; if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { atomic_type = "-DTA=long"; } else { /* fallback */ exts[ext1] = "cl_khr_fp64 cl_khr_global_int32_base_atomics cl_khr_global_int32_extended_atomics"; if (2 <= *devinfo->std_level && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { atomic_type = "-DATOMIC32_ADD64 -DTA=int -DTA2=atomic_int -DTF=atomic_double"; } else { exts[ext1] = "cl_khr_fp64 cl_khr_global_int32_base_atomics"; if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { atomic_type = "-DATOMIC32_ADD64 -DTA=int"; } else kind = c_dbcsr_acc_opencl_atomic_fp_no; } } } } break; case c_dbcsr_acc_opencl_atomic_fp_32: { exts[ext1] = "cl_khr_global_int32_base_atomics cl_khr_global_int32_extended_atomics"; if (2 <= *devinfo->std_level && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { exts[ext2] = "cl_khr_int64_base_atomics cl_khr_int64_extended_atomics"; atomic_type = "-DTA=int -DTA2=atomic_int -DTF=atomic_float"; } else { exts[ext1] = "cl_khr_global_int32_base_atomics"; if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(devinfo->id, exts, ext2)) { exts[ext2] = "cl_khr_int64_base_atomics"; atomic_type = "-DTA=int"; } else kind = c_dbcsr_acc_opencl_atomic_fp_no; } } break; default: assert(c_dbcsr_acc_opencl_atomic_fp_no == kind); } if (c_dbcsr_acc_opencl_atomic_fp_no != kind) { const char *barrier_expr = NULL, *atomic_exp = NULL, *atomic_ops = ""; const char* const env_barrier = getenv("ACC_OPENCL_BARRIER"); const char* const env_atomics = getenv("ACC_OPENCL_ATOMICS"); if (NULL == env_barrier || '0' != *env_barrier) { barrier_expr = ((2 <= *devinfo->std_level && (0 == devinfo->intel || (CL_DEVICE_TYPE_CPU != devinfo->type))) ? "-D\"BARRIER(A)=work_group_barrier(A,memory_scope_work_group)\"" : "-D\"BARRIER(A)=barrier(A)\""); } else barrier_expr = ""; /* no barrier */ assert(NULL != barrier_expr); if (NULL == env_atomics || '0' != *env_atomics) { /* can signal/force atomics without confirmation */ const int force_atomics = ((NULL == env_atomics || '\0' == *env_atomics) ? 0 : atoi(env_atomics)); if (NULL == env_atomics || '\0' == *env_atomics || 0 != force_atomics) { cl_bitfield fp_atomics = 0; if (EXIT_SUCCESS == clGetDeviceInfo(devinfo->id, (cl_device_info)(c_dbcsr_acc_opencl_atomic_fp_64 == kind ? 0x4232 : 0x4231), sizeof(cl_bitfield), &fp_atomics, NULL) && 0 != (/*add*/ (1 << 1) & fp_atomics)) { exts[ext2] = "cl_ext_float_atomics"; # if 1 /* enabling this permitted extension in source code causes compiler warning */ *exts_maxlen = ext2; /* quietly report extension by reducing exts_maxlen */ # endif atomic_exp = (c_dbcsr_acc_opencl_atomic_fp_64 == kind ? "atomic_fetch_add_explicit((GLOBAL_VOLATILE(atomic_double)*)A,B," "memory_order_relaxed,memory_scope_work_group)" : "atomic_fetch_add_explicit((GLOBAL_VOLATILE(atomic_float)*)A,B," "memory_order_relaxed,memory_scope_work_group)"); } else if (0 != force_atomics || (0 != devinfo->intel && ((0x4905 != devinfo->uid && 0 == devinfo->unified)))) { if ((((0 != force_atomics || (0 != devinfo->intel && ((0x0bd0 <= devinfo->uid && 0x0bdb >= devinfo->uid) || c_dbcsr_acc_opencl_atomic_fp_32 == kind)))))) { if (0 == force_atomics && (0 == devinfo->intel || 0x0bd0 > devinfo->uid || 0x0bdb < devinfo->uid)) { exts[ext2] = "cl_intel_global_float_atomics"; atomic_ops = "-Dcl_intel_global_float_atomics"; } else { atomic_ops = ((2 > *devinfo->std_level && 2 > force_atomics) ? "-DATOMIC_PROTOTYPES=1" : (3 > force_atomics ? "-DATOMIC_PROTOTYPES=2" : "-DATOMIC_PROTOTYPES=3")); } atomic_exp = ((2 > *devinfo->std_level && 2 > force_atomics) ? "atomic_add(A,B)" : "atomic_fetch_add_explicit((GLOBAL_VOLATILE(TF)*)A,B," "memory_order_relaxed,memory_scope_work_group)"); } else { atomic_exp = "atomic_add_global_cmpxchg(A,B)"; atomic_ops = "-DCMPXCHG=atom_cmpxchg"; } } else if (0 == devinfo->nv) { if (1 >= devinfo->amd) { atomic_ops = (c_dbcsr_acc_opencl_atomic_fp_32 == kind ? "-DCMPXCHG=atomic_cmpxchg" : "-DCMPXCHG=atom_cmpxchg"); atomic_exp = "atomic_add_global_cmpxchg(A,B)"; exts[ext2] = NULL; } else { /* GCN */ atomic_exp = (c_dbcsr_acc_opencl_atomic_fp_64 == kind ? "__builtin_amdgcn_global_atomic_fadd_f64(A,B,__ATOMIC_RELAXED,__OPENCL_MEMORY_SCOPE_WORK_GROUP)" : "__builtin_amdgcn_global_atomic_fadd_f32(A,B,__ATOMIC_RELAXED,__OPENCL_MEMORY_SCOPE_WORK_GROUP)"); } } else { /* xchg */ assert(NULL != atomic_ops && '\0' == *atomic_ops); atomic_exp = "atomic_add_global_xchg(A,B)"; } } else if (NULL != LIBXSMM_STRISTR(env_atomics, "cmpxchg")) { atomic_ops = (c_dbcsr_acc_opencl_atomic_fp_32 == kind ? "-DCMPXCHG=atomic_cmpxchg" : "-DCMPXCHG=atom_cmpxchg"); atomic_exp = "atomic_add_global_cmpxchg(A,B)"; exts[ext2] = NULL; } else { /* xchg */ atomic_exp = "atomic_add_global_xchg(A,B)"; atomic_ops = (c_dbcsr_acc_opencl_atomic_fp_32 == kind ? "-DXCHG=atomic_xchg" : "-DXCHG=atom_xchg"); } } else { /* unsynchronized */ atomic_exp = "*(A)+=(B)"; /* non-atomic update */ } assert(NULL != atomic_exp); /* compose build parameters and flags */ result = LIBXSMM_SNPRINTF(flags, flags_maxlen, " -DTAN=%i %s %s -D\"ATOMIC_ADD_GLOBAL(A,B)=%s\" %s", kind, atomic_type, atomic_ops, atomic_exp, barrier_expr); } } return result; } int c_dbcsr_acc_opencl_flags( const char build_params[], const char build_options[], const char try_build_options[], char buffer[], size_t buffer_size) { int result = EXIT_SUCCESS; assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL != buffer) { const int std_clevel = 100 * c_dbcsr_acc_opencl_config.device.std_clevel[0] + 10 * c_dbcsr_acc_opencl_config.device.std_clevel[1]; const int std_level = 100 * c_dbcsr_acc_opencl_config.device.std_level[0] + 10 * c_dbcsr_acc_opencl_config.device.std_level[1]; const int nchar = LIBXSMM_SNPRINTF(buffer, buffer_size, "%s -DACC_OPENCL_VERSION=%u -DACC_OPENCL_C_VERSION=%u %s %s %s", c_dbcsr_acc_opencl_config.device.std_flag, std_level, std_clevel, NULL != build_options ? build_options : "", NULL != build_params ? build_params : "", NULL != try_build_options ? try_build_options : ""); if (0 < nchar && (int)buffer_size > nchar) { char* replace = strpbrk(buffer, "\""); /* more portable (system/cpp needs quotes to protect braces) */ for (; NULL != replace; replace = strpbrk(replace + 1, "\"")) *replace = ' '; } else { result = EXIT_FAILURE; *buffer = '\0'; } } else result = EXIT_FAILURE; return result; } int c_dbcsr_acc_opencl_kernel(int source_is_file, const char source[], const char kernel_name[], const char build_params[], const char build_options[], const char try_build_options[], int* try_ok, const char* const extnames[], size_t num_exts, cl_kernel* kernel) { char buffer[ACC_OPENCL_BUFFERSIZE] = "", buffer_name[ACC_OPENCL_MAXSTRLEN * 2]; int ok = EXIT_SUCCESS, source_is_cl = 1, nchar; int result = ((NULL != source && NULL != kernel_name && '\0' != *kernel_name) ? EXIT_SUCCESS : EXIT_FAILURE); size_t size_src = 0, size = 0; cl_program program = NULL; FILE* file_src = NULL; assert(NULL != c_dbcsr_acc_opencl_config.device.context); assert(NULL != kernel); *kernel = NULL; if (EXIT_SUCCESS == result && 0 != source_is_file) file_src = fopen(source, "rb"); if (NULL != file_src) { if (EXIT_SUCCESS == result) { const char* const file_ext = strrchr(source, '.'); char* src = NULL; source_is_cl = ((NULL != file_ext && NULL != LIBXSMM_STRISTR(file_ext + 1, "cl")) ? 1 : 0); size_src = (EXIT_SUCCESS == fseek(file_src, 0 /*offset*/, SEEK_END) ? ftell(file_src) : 0); src = (char*)((0 != size_src && EXIT_SUCCESS == fseek(file_src, 0 /*offset*/, SEEK_SET)) ? libxsmm_aligned_scratch(size_src + source_is_cl /*terminator?*/, 0 /*auto-align*/) : NULL); if (NULL != src) { if (size_src == fread(src, 1 /*sizeof(char)*/, size_src /*count*/, file_src)) { if (0 != source_is_cl) src[size_src] = '\0'; /* terminator */ source = src; } else { result = EXIT_FAILURE; libxsmm_free(src); } } else result = EXIT_FAILURE; } fclose(file_src); } if (EXIT_SUCCESS == result && 0 != source_is_cl) { const char* ext_source = source; size_src = strlen(ext_source); if (NULL != extnames) { int n = num_exts, nflat = 0; size_t size_ext = 0; for (; 0 < n; --n) { if (NULL != extnames[n - 1]) { const char* const end = buffer + strlen(extnames[n - 1]); /* before strtok */ char* ext = strtok(strncpy(buffer, extnames[n - 1], ACC_OPENCL_BUFFERSIZE - 1), ACC_OPENCL_DELIMS " \t"); for (; NULL != ext; ext = ((ext + 1) < end ? strtok((ext + 1) + strlen(ext), ACC_OPENCL_DELIMS " \t") : NULL), ++nflat) { size_ext += strlen(ext); } } } if (0 < size_ext && 0 < nflat) { const char* const enable_ext = "#pragma OPENCL EXTENSION %s : enable\n"; const size_t size_src_ext = size_src + size_ext + nflat * (strlen(enable_ext) - 2 /*%s*/); char* const ext_source_buffer = (char*)libxsmm_aligned_scratch(size_src_ext + 1 /*terminator*/, 0 /*auto-align*/); if (NULL != ext_source_buffer) { for (n = 0; 0 < num_exts; --num_exts) { if (NULL != extnames[num_exts - 1]) { const char* const end = buffer_name + strlen(extnames[num_exts - 1]); /* before strtok */ char* ext = strtok( strncpy(buffer_name, extnames[num_exts - 1], ACC_OPENCL_MAXSTRLEN * 2 - 1), ACC_OPENCL_DELIMS " \t"); for (; NULL != ext; ext = ((ext + 1) < end ? strtok((ext + 1) + strlen(ext), ACC_OPENCL_DELIMS " \t") : NULL)) { const char* line = source; for (;;) { if (2 != sscanf(line, "#pragma OPENCL EXTENSION %[^: ]%*[: ]%[^\n]", buffer, buffer + ACC_OPENCL_BUFFERSIZE / 2)) { line = NULL; break; } else if (0 == strncmp(buffer, ext, ACC_OPENCL_BUFFERSIZE / 2) && 0 == strncmp(buffer + ACC_OPENCL_BUFFERSIZE / 2, "enable", ACC_OPENCL_BUFFERSIZE / 2)) { break; } line = strchr(line, '\n'); if (NULL != line) { ++line; } else break; } # if !defined(NDEBUG) if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_ext(c_dbcsr_acc_opencl_config.device.id, (const char* const*)&ext, 1)) # endif { /* NDEBUG: assume given extension is supported (confirmed upfront) */ if (NULL == line) { /* extension is not already part of source */ n += LIBXSMM_SNPRINTF(ext_source_buffer + n, size_src_ext + 1 /*terminator*/ - n, enable_ext, ext); } } # if !defined(NDEBUG) else if (0 != strcmp("cl_intel_global_float_atomics", ext)) { fprintf(stderr, "WARN ACC/OpenCL: extension \"%s\" is not supported.\n", ext); } # endif } } } memcpy(ext_source_buffer + n, source, size_src); size_src += n; /* according to given/permitted extensions */ assert(size_src <= size_src_ext); ext_source_buffer[size_src] = '\0'; ext_source = ext_source_buffer; } } buffer[0] = '\0'; /* reset to empty */ } /* cpp: consider to preprocess kernel (failure does not impact result code) */ if (0 != c_dbcsr_acc_opencl_config.dump && NULL == file_src) { char dump_filename[ACC_OPENCL_MAXSTRLEN]; nchar = LIBXSMM_SNPRINTF(dump_filename, sizeof(dump_filename), "%s.cl", kernel_name); if (0 < nchar && (int)sizeof(dump_filename) > nchar) { const int std_flag_len = (int)strlen(c_dbcsr_acc_opencl_config.device.std_flag); const char* const env_cpp = getenv("ACC_OPENCL_CPP"); const int cpp = (NULL == env_cpp ? 1 /*default*/ : atoi(env_cpp)); # if defined(ACC_OPENCL_CPPBIN) FILE* const file_cpp = (0 != cpp ? fopen(ACC_OPENCL_CPPBIN, "rb") : NULL); # else FILE* const file_cpp = NULL; # endif int file_dmp = -1; if (NULL != file_cpp) { nchar = LIBXSMM_SNPRINTF(buffer_name, sizeof(buffer_name), ACC_OPENCL_TEMPDIR "/.%s.XXXXXX", kernel_name); if (0 < nchar && (int)sizeof(buffer_name) > nchar) file_dmp = mkstemp(buffer_name); fclose(file_cpp); /* existence-check */ } else file_dmp = open(dump_filename, O_CREAT | O_TRUNC | O_RDWR, S_IREAD | S_IWRITE); if (0 <= file_dmp) { if ((0 != std_flag_len && (3 != write(file_dmp, "/*\n", 3) || std_flag_len != write(file_dmp, c_dbcsr_acc_opencl_config.device.std_flag, std_flag_len) || 4 != write(file_dmp, "\n*/\n", 4))) || size_src != (size_t)write(file_dmp, ext_source, size_src)) { file_dmp = -1; } ACC_OPENCL_EXPECT(EXIT_SUCCESS == close(file_dmp)); } # if defined(ACC_OPENCL_CPPBIN) if (NULL != file_cpp && 0 <= file_dmp) { /* preprocess source-code */ const int std_clevel = 100 * c_dbcsr_acc_opencl_config.device.std_clevel[0] + 10 * c_dbcsr_acc_opencl_config.device.std_clevel[1]; const int std_level = 100 * c_dbcsr_acc_opencl_config.device.std_level[0] + 10 * c_dbcsr_acc_opencl_config.device.std_level[1]; const char* sed_pattern = ""; # if defined(ACC_OPENCL_SEDBIN) FILE* const file_sed = fopen(ACC_OPENCL_SEDBIN, "rb"); if (NULL != file_sed) { sed_pattern = "| " ACC_OPENCL_SEDBIN " '/^[[:space:]]*\\(\\/\\/.*\\)*$/d'"; fclose(file_sed); /* existence-check */ } # endif nchar = LIBXSMM_SNPRINTF(buffer, sizeof(buffer), ACC_OPENCL_CPPBIN " -P -C -nostdinc -DACC_OPENCL_VERSION=%u -DACC_OPENCL_C_VERSION=%u %s %s %s %s >%s", std_level, std_clevel, 0 == c_dbcsr_acc_opencl_config.device.nv ? "" : "-D__NV_CL_C_VERSION", NULL != build_params ? build_params : "", buffer_name, sed_pattern, dump_filename); if (0 < nchar && (int)sizeof(buffer) > nchar && EXIT_SUCCESS == system(buffer)) { FILE* const file = fopen(dump_filename, "r"); if (NULL != file) { const long int size_file = (EXIT_SUCCESS == fseek(file, 0 /*offset*/, SEEK_END) ? ftell(file) : 0); char* const src = (char*)(EXIT_SUCCESS == fseek(file, 0 /*offset*/, SEEK_SET) ? libxsmm_aligned_scratch(size_file + 1 /*terminator*/, 0 /*auto-align*/) : NULL); if (NULL != src) { if ((size_t)size_file == fread(src, 1 /*sizeof(char)*/, size_file /*count*/, file)) { if (source != ext_source) { void* p = NULL; LIBXSMM_ASSIGN127(&p, &ext_source); libxsmm_free(p); } src[size_file] = '\0'; ext_source = src; } else libxsmm_free(src); } ACC_OPENCL_EXPECT(EXIT_SUCCESS == fclose(file)); } } ACC_OPENCL_EXPECT(EXIT_SUCCESS == unlink(buffer_name)); /* remove temporary file */ buffer[0] = '\0'; /* reset to empty */ } # endif } } program = clCreateProgramWithSource(c_dbcsr_acc_opencl_config.device.context, 1 /*nlines*/, &ext_source, NULL, &result); if (EXIT_SUCCESS == result) { assert(NULL != program); result = c_dbcsr_acc_opencl_flags(build_params, build_options, try_build_options, buffer, sizeof(buffer)); if (EXIT_SUCCESS == result) { result = clBuildProgram( program, 1 /*num_devices*/, &c_dbcsr_acc_opencl_config.device.id, buffer, NULL /*callback*/, NULL /*user_data*/); } if (EXIT_SUCCESS != result && NULL != try_build_options && '\0' != *try_build_options) { result = c_dbcsr_acc_opencl_flags(build_params, build_options, NULL /*try_build_options*/, buffer, sizeof(buffer)); if (EXIT_SUCCESS == result) { ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseProgram(program)); /* recreate below (to avoid unclean state) */ program = clCreateProgramWithSource(c_dbcsr_acc_opencl_config.device.context, 1 /*nlines*/, &ext_source, NULL, &result); assert(EXIT_SUCCESS != result || NULL != program); if (EXIT_SUCCESS == result) { result = clBuildProgram( program, 1 /*num_devices*/, &c_dbcsr_acc_opencl_config.device.id, buffer, NULL /*callback*/, NULL /*user_data*/); } } ok = EXIT_FAILURE; } if (source != ext_source) { void* p = NULL; LIBXSMM_ASSIGN127(&p, &ext_source); libxsmm_free(p); } buffer[0] = '\0'; /* reset to empty */ if (EXIT_SUCCESS == result) { /* extract kernel */ *kernel = clCreateKernel(program, kernel_name, &result); if (EXIT_SUCCESS == result) { assert(NULL != *kernel); if (NULL == file_src && (2 <= c_dbcsr_acc_opencl_config.dump || 0 > c_dbcsr_acc_opencl_config.dump)) { unsigned char* binary = NULL; binary = (unsigned char*)(EXIT_SUCCESS == clGetProgramInfo(program, CL_PROGRAM_BINARY_SIZES, sizeof(size_t), &size, NULL) ? libxsmm_aligned_scratch(size, 0 /*auto-align*/) : NULL); if (NULL != binary) { result = clGetProgramInfo(program, CL_PROGRAM_BINARIES, sizeof(unsigned char*), &binary, NULL); if (EXIT_SUCCESS == result) { /* successfully queried program binary */ FILE* file; nchar = LIBXSMM_SNPRINTF(buffer, sizeof(buffer), "%s.dump", kernel_name); file = (0 < nchar && (int)sizeof(buffer) > nchar) ? fopen(buffer, "wb") : NULL; buffer[0] = '\0'; /* reset to empty */ if (NULL != file) { if (size != fwrite(binary, 1, size, file)) result = EXIT_FAILURE; fclose(file); } else result = EXIT_FAILURE; } libxsmm_free(binary); } else result = EXIT_FAILURE; } } } } else if (source != ext_source) { /* error: creating program */ void* p = NULL; LIBXSMM_ASSIGN127(&p, &ext_source); libxsmm_free(p); } } else if (EXIT_SUCCESS == result) { /* binary representation */ # if defined(CL_VERSION_2_1) if (0 != c_dbcsr_acc_opencl_config.dump) program = clCreateProgramWithIL(c_dbcsr_acc_opencl_config.device.context, source, size_src, &result); else # endif { program = clCreateProgramWithBinary(c_dbcsr_acc_opencl_config.device.context, 1, &c_dbcsr_acc_opencl_config.device.id, &size_src, (const unsigned char**)&source, NULL /*binary_status*/, &result); } if (EXIT_SUCCESS == result) { assert(NULL != program); result = c_dbcsr_acc_opencl_flags(build_params, build_options, try_build_options, buffer, sizeof(buffer)); if (EXIT_SUCCESS == result) { result = clBuildProgram( program, 1 /*num_devices*/, &c_dbcsr_acc_opencl_config.device.id, buffer, NULL /*callback*/, NULL /*user_data*/); } if (EXIT_SUCCESS != result && NULL != try_build_options && '\0' != *try_build_options) { result = c_dbcsr_acc_opencl_flags(build_params, build_options, NULL /*try_build_options*/, buffer, sizeof(buffer)); if (EXIT_SUCCESS == result) { ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseProgram(program)); /* recreate below (to avoid unclean state) */ # if defined(CL_VERSION_2_1) if (0 != c_dbcsr_acc_opencl_config.dump) program = clCreateProgramWithIL(c_dbcsr_acc_opencl_config.device.context, source, size_src, &result); else # endif { program = clCreateProgramWithBinary(c_dbcsr_acc_opencl_config.device.context, 1, &c_dbcsr_acc_opencl_config.device.id, &size_src, (const unsigned char**)&source, NULL /*binary_status*/, &result); } assert(EXIT_SUCCESS != result || NULL != program); if (EXIT_SUCCESS == result) { result = clBuildProgram( program, 1 /*num_devices*/, &c_dbcsr_acc_opencl_config.device.id, buffer, NULL /*callback*/, NULL /*user_data*/); } } ok = EXIT_FAILURE; } if (EXIT_SUCCESS == result) { *kernel = clCreateKernel(program, kernel_name, &result); # if defined(CL_VERSION_1_2) /* error creating kernel: discover available kernels in program, and adopt the last kernel listed */ if (EXIT_SUCCESS != result && EXIT_SUCCESS == clGetProgramInfo(program, CL_PROGRAM_KERNEL_NAMES, sizeof(char*), buffer, NULL) && '\0' != *buffer) { const char *const semicolon = strrchr(buffer, ';'), *const name = (NULL == semicolon ? buffer : (semicolon + 1)); *kernel = clCreateKernel(program, name, &result); } # endif assert(EXIT_SUCCESS != result || NULL != *kernel); } } } if (NULL != file_src) { void* p = NULL; LIBXSMM_ASSIGN127(&p, (const void**)&source); assert(0 != source_is_file); libxsmm_free(p); } if (NULL != program) { if (EXIT_SUCCESS != result && NULL != *kernel) { ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseKernel(*kernel)); *kernel = NULL; } if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { if (EXIT_SUCCESS == clGetProgramBuildInfo(program, c_dbcsr_acc_opencl_config.device.id, CL_PROGRAM_BUILD_LOG, ACC_OPENCL_BUFFERSIZE, buffer, &size)) { const char* info = buffer; while ('\0' != *info && NULL != strchr("\n\r\t ", *info)) ++info; /* remove preceding newline etc. */ assert(NULL != kernel_name && '\0' != *kernel_name); if ('\0' != *info) fprintf(stderr, "INFO ACC/OpenCL: %s -> %s\n", kernel_name, info); } else buffer[0] = '\0'; /* reset to empty */ } ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseProgram(program)); /* release in any case (EXIT_SUCCESS) */ } if (NULL != try_ok) *try_ok = result | ok; ACC_OPENCL_RETURN_CAUSE(result, buffer); } int c_dbcsr_acc_opencl_set_kernel_ptr(cl_kernel kernel, cl_uint arg_index, const void* arg_value) { assert(NULL != c_dbcsr_acc_opencl_config.device.context); return (NULL != c_dbcsr_acc_opencl_config.device.clSetKernelArgMemPointerINTEL ? c_dbcsr_acc_opencl_config.device.clSetKernelArgMemPointerINTEL(kernel, arg_index, arg_value) : clSetKernelArg(kernel, arg_index, sizeof(cl_mem), &arg_value)); } # if defined(__cplusplus) } # endif #endif /*__OPENCL*/ dbcsr-2.8.0/src/acc/opencl/acc_opencl.h000066400000000000000000000413661472627742600177050ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef ACC_OPENCL_H #define ACC_OPENCL_H /* Support for other libraries, e.g., CP2K's DBM/DBT */ #if defined(__OFFLOAD_OPENCL) && !defined(__OPENCL) # define __OPENCL #endif #if defined(__OPENCL) # if !defined(CL_TARGET_OPENCL_VERSION) # define CL_TARGET_OPENCL_VERSION 220 # endif # if defined(__APPLE__) # include # else # include # endif #else # error Definition of __OPENCL preprocessor symbol is missing! #endif #if !defined(ACC_OPENCL_NOEXT) # if defined(__APPLE__) # include # else # include # endif #endif #if !defined(LIBXSMM_SYNC_NPAUSE) # define LIBXSMM_SYNC_NPAUSE 0 #endif #if defined(__LIBXSMM) && !defined(LIBXSMM_DEFAULT_CONFIG) # include # if !defined(LIBXSMM_TIMER_H) # include # endif # if !defined(LIBXSMM_SYNC_H) # include # endif #else /* OpenCL backend depends on LIBXSMM */ # include # if !defined(__LIBXSMM) # define __LIBXSMM # endif #endif #if !defined(LIBXSMM_VERSION_NUMBER) # define LIBXSMM_VERSION_NUMBER \ LIBXSMM_VERSION4(LIBXSMM_VERSION_MAJOR, LIBXSMM_VERSION_MINOR, LIBXSMM_VERSION_UPDATE, LIBXSMM_VERSION_PATCH) #endif #include "../acc.h" #if !defined(NDEBUG) # include #endif #include #include #if !defined(ACC_OPENCL_CACHELINE) # define ACC_OPENCL_CACHELINE LIBXSMM_CACHELINE #endif #if !defined(ACC_OPENCL_ATOMIC) # define ACC_OPENCL_ATOMIC LIBXSMM_ATOMIC_SEQ_CST #endif #if defined(LIBXSMM_ATOMIC_LOCKTYPE) # define ACC_OPENCL_ATOMIC_LOCKTYPE volatile LIBXSMM_ATOMIC_LOCKTYPE #else # define ACC_OPENCL_ATOMIC_LOCKTYPE volatile int #endif #if !defined(ACC_OPENCL_MAXALIGN) # define ACC_OPENCL_MAXALIGN (2 << 20 /*2MB*/) #endif #if !defined(ACC_OPENCL_BUFFERSIZE) # define ACC_OPENCL_BUFFERSIZE (8 << 10 /*8KB*/) #endif #if !defined(ACC_OPENCL_MAXSTRLEN) # define ACC_OPENCL_MAXSTRLEN 48 #endif #if !defined(ACC_OPENCL_MAXNDEVS) # define ACC_OPENCL_MAXNDEVS 64 #endif /* Counted on a per-thread basis! */ #if !defined(ACC_OPENCL_MAXNITEMS) # define ACC_OPENCL_MAXNITEMS 1024 #endif /* First char is CSV-separator by default (w/o spaces) */ #if !defined(ACC_OPENCL_DELIMS) # define ACC_OPENCL_DELIMS ",;" #endif #if !defined(ACC_OPENCL_LAZYINIT) && (defined(__DBCSR_ACC) || 1) # define ACC_OPENCL_LAZYINIT #endif #if !defined(ACC_OPENCL_ASYNC) && 1 # define ACC_OPENCL_ASYNC getenv("ACC_OPENCL_ASYNC") #endif #if !defined(ACC_OPENCL_XHINTS) && 1 # define ACC_OPENCL_XHINTS getenv("ACC_OPENCL_XHINTS") #endif #if !defined(ACC_OPENCL_STREAM_PRIORITIES) && 0 # if defined(CL_QUEUE_PRIORITY_KHR) # define ACC_OPENCL_STREAM_PRIORITIES # endif #endif /* Support arithmetic for device-pointers */ #if !defined(ACC_OPENCL_MEM_DEVPTR) && 1 # define ACC_OPENCL_MEM_DEVPTR #endif #if !defined(ACC_OPENCL_OMPLOCKS) && 1 # define ACC_OPENCL_OMPLOCKS #endif /* Activate device by default */ #if !defined(ACC_OPENCL_ACTIVATE) && 0 # define ACC_OPENCL_ACTIVATE 0 #endif /* Use DBCSR's profile for detailed timings */ #if !defined(ACC_OPENCL_PROFILE) && (defined(__OFFLOAD_PROFILING) || 0) # define ACC_OPENCL_PROFILE #endif #if defined(__OFFLOAD_OPENCL) && !defined(ACC_OPENCL_MEM_DEVPTR) # error Support for ACC_OPENCL_MEM_DEVPTR is required! #endif /* attaching c_dbcsr_acc_opencl_stream_t is needed */ #define ACC_OPENCL_STREAM(A) ((const c_dbcsr_acc_opencl_stream_t*)(A)) /* incompatible with c_dbcsr_acc_event_record */ #define ACC_OPENCL_EVENT(A) ((const cl_event*)(A)) #if defined(_OPENMP) # include # define ACC_OPENCL_OMP_TID() omp_get_thread_num() #else # define ACC_OPENCL_OMP_TID() (/*main*/ 0) # undef ACC_OPENCL_OMPLOCKS #endif #define ACC_OPENCL_ATOMIC_ACQUIRE(LOCK) \ do { \ LIBXSMM_ATOMIC_ACQUIRE(LOCK, LIBXSMM_SYNC_NPAUSE, ACC_OPENCL_ATOMIC); \ } while (0) #define ACC_OPENCL_ATOMIC_RELEASE(LOCK) \ do { \ LIBXSMM_ATOMIC_RELEASE(LOCK, ACC_OPENCL_ATOMIC); \ } while (0) #if defined(ACC_OPENCL_OMPLOCKS) # define ACC_OPENCL_INIT(LOCK) omp_init_lock(LOCK) # define ACC_OPENCL_DESTROY(LOCK) omp_destroy_lock(LOCK) # define ACC_OPENCL_ACQUIRE(LOCK) omp_set_lock(LOCK) # define ACC_OPENCL_RELEASE(LOCK) omp_unset_lock(LOCK) # define ACC_OPENCL_LOCKTYPE omp_lock_t #else # define ACC_OPENCL_INIT(LOCK) (*(LOCK) = 0) # define ACC_OPENCL_DESTROY(LOCK) # define ACC_OPENCL_ACQUIRE(LOCK) ACC_OPENCL_ATOMIC_ACQUIRE(LOCK) # define ACC_OPENCL_RELEASE(LOCK) ACC_OPENCL_ATOMIC_RELEASE(LOCK) # define ACC_OPENCL_LOCKTYPE ACC_OPENCL_ATOMIC_LOCKTYPE #endif #if defined(CL_VERSION_2_0) # define ACC_OPENCL_STREAM_PROPERTIES_TYPE cl_queue_properties # define ACC_OPENCL_CREATE_COMMAND_QUEUE(CTX, DEV, PROPS, RESULT) clCreateCommandQueueWithProperties(CTX, DEV, PROPS, RESULT) #else # define ACC_OPENCL_STREAM_PROPERTIES_TYPE cl_int # define ACC_OPENCL_CREATE_COMMAND_QUEUE(CTX, DEV, PROPS, RESULT) \ clCreateCommandQueue(CTX, DEV, (cl_command_queue_properties)(NULL != (PROPS) ? ((PROPS)[1]) : 0), RESULT) #endif #if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER # define ACC_OPENCL_EXPECT(EXPR) LIBXSMM_EXPECT(EXPR) # define LIBXSMM_STRISTR libxsmm_stristr #else # define ACC_OPENCL_EXPECT(EXPR) \ if (0 == (EXPR)) assert(0) # define LIBXSMM_STRISTR strstr #endif #if !defined(NDEBUG) && 1 # define ACC_OPENCL_CHECK(EXPR, MSG, RESULT) \ do { \ if (EXIT_SUCCESS == (RESULT)) { \ (RESULT) = (EXPR); \ assert((MSG) && *(MSG)); \ if (EXIT_SUCCESS != (RESULT)) { \ assert(EXIT_SUCCESS == EXIT_SUCCESS); \ if (-1001 != (RESULT)) { \ fprintf(stderr, "ERROR ACC/OpenCL: " MSG); \ if (EXIT_FAILURE != (RESULT)) { \ fprintf(stderr, " (code=%i)", RESULT); \ } \ fprintf(stderr, ".\n"); \ assert(EXIT_SUCCESS != (RESULT)); \ } \ else { \ fprintf(stderr, "ERROR ACC/OpenCL: incomplete installation (" MSG ").\n"); \ } \ assert(!MSG); \ } \ } \ } while (0) # define ACC_OPENCL_RETURN_CAUSE(RESULT, CAUSE) \ do { \ const int acc_opencl_return_cause_result_ = (RESULT); \ if (EXIT_SUCCESS != acc_opencl_return_cause_result_) { \ if (NULL != (CAUSE) && '\0' != *(const char*)(CAUSE)) { \ fprintf(stderr, "ERROR ACC/OpenCL: failed for %s!\n", (const char*)CAUSE); \ assert(!"SUCCESS"); \ } \ else if (NULL != (LIBXSMM_FUNCNAME) && '\0' != *(const char*)(LIBXSMM_FUNCNAME)) { \ fprintf(stderr, "ERROR ACC/OpenCL: failed for %s!\n", (const char*)LIBXSMM_FUNCNAME); \ assert(!"SUCCESS"); \ } \ else { \ fprintf(stderr, "ERROR ACC/OpenCL: failure!\n"); \ assert(!"SUCCESS"); \ } \ } \ return acc_opencl_return_cause_result_; \ } while (0) #else # define ACC_OPENCL_CHECK(EXPR, MSG, RESULT) \ do { \ if (EXIT_SUCCESS == (RESULT)) { \ (RESULT) = (EXPR); \ assert((MSG) && *(MSG)); \ } \ } while (0) # define ACC_OPENCL_RETURN_CAUSE(RESULT, CAUSE) \ LIBXSMM_UNUSED(CAUSE); \ return RESULT #endif #define ACC_OPENCL_RETURN(RESULT) ACC_OPENCL_RETURN_CAUSE(RESULT, "") #if defined(__cplusplus) extern "C" { #endif /** Information about streams (c_dbcsr_acc_stream_create). */ typedef struct c_dbcsr_acc_opencl_stream_t { cl_command_queue queue; int tid; #if defined(ACC_OPENCL_STREAM_PRIORITIES) int priority; #endif } c_dbcsr_acc_opencl_stream_t; /** Settings updated during c_dbcsr_acc_set_active_device. */ typedef struct c_dbcsr_acc_opencl_device_t { /** Activated device context. */ cl_context context; /** * Stream for internal purpose, e.g., stream-argument * (ACC-interface) can be NULL (synchronous) */ c_dbcsr_acc_opencl_stream_t stream; /** OpenCL compiler flag (language standard). */ char std_flag[16]; /** OpenCL support-level (major and minor). */ cl_int std_level[2], std_clevel[2]; /** * Maximum size of workgroup (WG), preferred multiple of WG-size (PM), * and size of subgoup (SG) only if larger-equal than PM. SG is signaled * smaller if an alternative SG-size exists (SG is zero if no support). */ size_t wgsize[3]; /** Kind of device (GPU, CPU, or other). */ cl_device_type type; /** OpenCL device-ID. */ cl_device_id id; /** Whether host memory is unified. */ cl_int unified; /** Device-UID. */ cl_uint uid; /** Main vendor? */ cl_int intel, amd, nv; /* USM support functions */ cl_int (*clSetKernelArgMemPointerINTEL)(cl_kernel, cl_uint, const void*); cl_int (*clEnqueueMemFillINTEL)(cl_command_queue, void*, const void*, size_t, size_t, cl_uint, const cl_event*, cl_event*); cl_int (*clEnqueueMemcpyINTEL)(cl_command_queue, cl_bool, void*, const void*, size_t, cl_uint, const cl_event*, cl_event*); void* (*clDeviceMemAllocINTEL)(cl_context, cl_device_id, const void /*cl_mem_properties_intel*/*, size_t, cl_uint, cl_int*); cl_int (*clMemFreeINTEL)(cl_context, void*); } c_dbcsr_acc_opencl_device_t; /** Information about host/device-memory pointer. */ typedef struct c_dbcsr_acc_opencl_info_memptr_t { cl_mem memory; /* first item! */ void* memptr; } c_dbcsr_acc_opencl_info_memptr_t; /** Enumeration of timer kinds used for built-in execution-profile. */ typedef enum c_dbcsr_acc_opencl_timer_t { c_dbcsr_acc_opencl_timer_device, c_dbcsr_acc_opencl_timer_host } c_dbcsr_acc_opencl_timer_t; /** Enumeration of FP-atomic kinds. */ typedef enum c_dbcsr_acc_opencl_atomic_fp_t { c_dbcsr_acc_opencl_atomic_fp_no = 0, c_dbcsr_acc_opencl_atomic_fp_32 = 1, c_dbcsr_acc_opencl_atomic_fp_64 = 2 } c_dbcsr_acc_opencl_atomic_fp_t; /** * Settings discovered/setup during c_dbcsr_acc_init (independent of the device) * and settings updated during c_dbcsr_acc_set_active_device (devinfo). */ typedef struct c_dbcsr_acc_opencl_config_t { /** Table of ordered viable/discovered devices (matching criterion). */ cl_device_id devices[ACC_OPENCL_MAXNDEVS]; /** Table of devices (thread-specific). */ c_dbcsr_acc_opencl_device_t device; /** Locks used by domain. */ ACC_OPENCL_LOCKTYPE *lock_main, *lock_stream, *lock_event, *lock_memory; #if defined(ACC_OPENCL_MEM_DEVPTR) /** All memptrs and related storage/counter. */ c_dbcsr_acc_opencl_info_memptr_t **memptrs, *memptr_data; size_t nmemptrs; /* counter */ #endif /** Handle-counter. */ size_t nstreams, nevents; /** All streams and related storage. */ c_dbcsr_acc_opencl_stream_t **streams, *stream_data; /** All events and related storage. */ cl_event **events, *event_data; /** Kind of timer used for built-in execution-profile. */ c_dbcsr_acc_opencl_timer_t timer; /* c_dbcsr_acc_opencl_device_t? */ /** Kernel-parameters are matched against device's UID */ cl_uint devmatch; /** Verbosity level (output on stderr). */ cl_int verbosity; /** Non-zero if library is initialized (negative: no device). */ cl_int ndevices; /** Maximum number of threads (omp_get_max_threads). */ cl_int nthreads; /** How to apply/use stream priorities. */ cl_int priority; /** Configuration and execution-hints. */ cl_int xhints; /** Asynchronous memory operations. */ cl_int async; /** Debug (output/symbols, etc.). */ cl_int debug; /** Dump level. */ cl_int dump; /** WA level */ cl_int wa; } c_dbcsr_acc_opencl_config_t; /** Global configuration setup in c_dbcsr_acc_init. */ extern c_dbcsr_acc_opencl_config_t c_dbcsr_acc_opencl_config; /** Determines host-pointer registration for modification. */ c_dbcsr_acc_opencl_info_memptr_t* c_dbcsr_acc_opencl_info_hostptr(const void* memory); /** Determines device-pointer registration for modification (internal). */ c_dbcsr_acc_opencl_info_memptr_t* c_dbcsr_acc_opencl_info_devptr_modify( ACC_OPENCL_LOCKTYPE* lock, void* memory, size_t elsize, const size_t* amount, size_t* offset); /** Determines device-pointer registration for information (lock-control). */ int c_dbcsr_acc_opencl_info_devptr_lock(c_dbcsr_acc_opencl_info_memptr_t* info, ACC_OPENCL_LOCKTYPE* lock, const void* memory, size_t elsize, const size_t* amount, size_t* offset); /** Determines device-pointer registration for information. */ int c_dbcsr_acc_opencl_info_devptr( c_dbcsr_acc_opencl_info_memptr_t* info, const void* memory, size_t elsize, const size_t* amount, size_t* offset); /** Finds an existing stream for the given thread-ID (or NULL). */ const c_dbcsr_acc_opencl_stream_t* c_dbcsr_acc_opencl_stream(ACC_OPENCL_LOCKTYPE* lock, int thread_id); /** Determines default-stream (see c_dbcsr_acc_opencl_device_t::stream). */ const c_dbcsr_acc_opencl_stream_t* c_dbcsr_acc_opencl_stream_default(void); /** Like c_dbcsr_acc_memset_zero, but supporting an arbitrary value used as initialization pattern. */ int c_dbcsr_acc_opencl_memset(void* dev_mem, int value, size_t offset, size_t nbytes, void* stream); /** Amount of device memory; local memory is only non-zero if separate from global. */ int c_dbcsr_acc_opencl_info_devmem(cl_device_id device, size_t* mem_free, size_t* mem_total, size_t* mem_local, int* mem_unified); /** Get device-ID for given device, and optionally global device-ID. */ int c_dbcsr_acc_opencl_device_id(cl_device_id device, int* device_id, int* global_id); /** Confirm the vendor of the given device. */ int c_dbcsr_acc_opencl_device_vendor(cl_device_id device, const char vendor[], int use_platform_name); /** Capture or calculate UID based on the device-name. */ int c_dbcsr_acc_opencl_device_uid(cl_device_id device, const char devname[], unsigned int* uid); /** Based on the device-ID, return the device's UID (capture or calculate), device name, and platform name. */ int c_dbcsr_acc_opencl_device_name( cl_device_id device, char name[], size_t name_maxlen, char platform[], size_t platform_maxlen, int cleanup); /** Return the OpenCL support-level for the given device. */ int c_dbcsr_acc_opencl_device_level( cl_device_id device, int std_clevel[2], int std_level[2], char std_flag[16], cl_device_type* type); /** Check if given device supports the extensions. */ int c_dbcsr_acc_opencl_device_ext(cl_device_id device, const char* const extnames[], int num_exts); /** Create context for given device. */ int c_dbcsr_acc_opencl_create_context(cl_device_id device_id, cl_context* context); /** Internal variant of c_dbcsr_acc_set_active_device. */ int c_dbcsr_acc_opencl_set_active_device(ACC_OPENCL_LOCKTYPE* lock, int device_id); /** * Build kernel from source with given kernel_name, build_params and build_options. * The build_params are meant to instantiate the kernel (-D) whereas build_options * are are meant to be compiler-flags. */ int c_dbcsr_acc_opencl_kernel(int source_is_file, const char source[], const char kernel_name[], const char build_params[], const char build_options[], const char try_build_options[], int* try_ok, const char* const extnames[], size_t num_exts, cl_kernel* kernel); /** Per-thread variant of c_dbcsr_acc_device_synchronize. */ int c_dbcsr_acc_opencl_device_synchronize(ACC_OPENCL_LOCKTYPE* lock, int thread_id); /** Assemble flags to support atomic operations. */ int c_dbcsr_acc_opencl_flags_atomics(const c_dbcsr_acc_opencl_device_t* devinfo, c_dbcsr_acc_opencl_atomic_fp_t kind, const char* exts[], size_t* exts_maxlen, char flags[], size_t flags_maxlen); /** Combines build-params and build-options, optional flags (try_build_options). */ int c_dbcsr_acc_opencl_flags( const char build_params[], const char build_options[], const char try_build_options[], char buffer[], size_t buffer_size); /** To support USM, call this function for pointer arguments instead of clSetKernelArg. */ int c_dbcsr_acc_opencl_set_kernel_ptr(cl_kernel kernel, cl_uint arg_index, const void* arg_value); /** Support older LIBXSMM (libxsmm_pmalloc_init). */ void c_dbcsr_acc_opencl_pmalloc_init(ACC_OPENCL_LOCKTYPE* lock, size_t size, size_t* num, void* pool[], void* storage); /** Support older LIBXSMM (libxsmm_pmalloc). */ void* c_dbcsr_acc_opencl_pmalloc(ACC_OPENCL_LOCKTYPE* lock, void* pool[], size_t* i); /** Support older LIBXSMM (libxsmm_pfree). */ void c_dbcsr_acc_opencl_pfree(ACC_OPENCL_LOCKTYPE* lock, const void* pointer, void* pool[], size_t* i); #if defined(__cplusplus) } #endif #endif /*ACC_OPENCL_H*/ dbcsr-2.8.0/src/acc/opencl/acc_opencl.sh000077500000000000000000000215301472627742600200620ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### # shellcheck disable=SC2048,SC2129 BASENAME=$(command -v basename) DIRNAME=$(command -v dirname) HEAD=$(command -v head) SORT=$(command -v sort) SED=$(command -v gsed) CAT=$(command -v cat) CPP=$(command -v cpp) TR=$(command -v tr) RM=$(command -v rm) WC=$(command -v wc) # flags used to control preprocessor CPPBASEFLAGS="-dD -P -fpreprocessed" # delimiters allowed in CSV-file DELIMS=";,\t|/" # GNU sed is desired (macOS) if [ ! "${SED}" ]; then SED=$(command -v sed) fi trap_exit() { if [ "0" != "$?" ] && [ "${HFILE}" ]; then ${RM} -f "${OFILE}"; fi } process_pre() { if [ "$1" ]; then if [ "${CPP}" ] && \ [ "$(eval "${CPP} ${CPPBASEFLAGS} $1" 2>/dev/null >/dev/null && echo "YES")" ]; then if [ "${CPPFLAGS}" ] && \ [ "$(eval "${CPP} ${CPPFLAGS} ${CPPBASEFLAGS} $1" 2>/dev/null >/dev/null && echo "YES")" ]; then eval "${CPP} ${CPPFLAGS} ${CPPBASEFLAGS} $1" 2>/dev/null else eval "${CPP} ${CPPBASEFLAGS} $1" 2>/dev/null fi else # fallback to sed ${SED} -r ':a;s%(.*)/\*.*\*/%\1%;ta;/\/\*/!b;N;ba' "$1" fi | \ if [ ! "$2" ] || [ "0" = "$2" ]; then # strip include guards GUARD=$(${BASENAME} "$1" | ${TR} '[:lower:]' '[:upper:]' | ${TR} '.' '_') if [ "${GUARD}" ] && [ "$(${SED} -n "/${GUARD}/p" "$1")" ]; then ${SED} "/${GUARD}/d;\${/\s*\#\s*endif/d}" else ${CAT} fi else ${CAT} fi fi } process() { IFS=$'\n' while read -r LINE; do INCLUDE=$(${SED} -n "s/#[[:space:]]*include[[:space:]][[:space:]]*\"/\"/p" <<<"${LINE}") if [ "${INCLUDE}" ] && [ "$1" ] && [ -e "$1" ]; then CLINC=$(${SED} "s/\"//g" <<<"${INCLUDE}") CLPATH=$(${DIRNAME} "$1") FILE=${CLPATH}/${CLINC} if [ "${FILE}" ] && [ -e "${FILE}" ]; then process_pre "${FILE}" "$2" | process "${FILE}" "$2" else >&2 echo "WARNING: header file ${FILE} not found!" #exit 1 fi else ${SED} <<<"${LINE}" \ -e '/^[[:space:]]*$/d' -e 's/[[:space:]]*$//' \ -e 's/[[:space:]]*\\/ \\\\/g' -e 's/"/\\"/g' \ -e 's/^/ "/' -e 's/$/\\n" \\/' fi done unset IFS } if [ "${BASENAME}" ] && [ "${DIRNAME}" ] && [ "${HEAD}" ] && [ "${SORT}" ] && \ [ "${SED}" ] && [ "${CAT}" ] && [ "${TR}" ] && [ "${RM}" ] && [ "${WC}" ]; then for OFILE in "$@"; do :; done while test $# -gt 0; do case "$1" in -h|--help) shift $#;; -k|--keep) KEEP=1 shift;; -b|--banner) BANNER=$2 shift 2;; -p|--params) PARAMS="$2\t" shift 2;; -c|-d|--debug|--comments) CPPFLAGS+=" -C" shift;; -v|--verbose) VERBOSE=1 shift;; *) break;; esac done HERE="$(cd "$(${DIRNAME} "$0")" && pwd -P)" PARAMDIR=${PARAMDIR:-${PARAMS}} PARAMDIR=${PARAMDIR:-${HERE}/smm/params} PARAMDIR=$(echo -e "${PARAMDIR}" | ${TR} -d '\t') if [ "$#" -gt 1 ]; then # allow for instance /dev/stdout if [ "${OFILE##*.}" = "h" ]; then if [ "${VERBOSE}" ] && [ "0" != "${VERBOSE}" ]; then echo "$0 $*" # stdout fi truncate -s0 "${OFILE}" HFILE=${OFILE} elif [ "${OFILE##*.}" = "cl" ] || [ "${OFILE##*.}" = "csv" ]; then >&2 echo "ERROR: no output/header file given!" exit 1 elif [ "${VERBOSE}" ] && [ "0" != "${VERBOSE}" ]; then if [[ ${OFILE} != /dev/stderr ]]; then >&2 echo "$0 $*" else # stdout echo "$0 $*" fi fi trap 'trap_exit' EXIT RNAME=$(${BASENAME} "$(cd "$(${DIRNAME} "$1")" && pwd -P)") ANAME=$(${TR} '[:lower:]' '[:upper:]' <<<"${RNAME}") NFILES_OCL=0 for CLFILE in ${*:1:${#@}-1}; do if [ "${CLFILE##*.}" = "cl" ]; then CLEXT=".cl" elif [ "${CLFILE##*.}" = "h" ]; then CLEXT=".h" else CLEXT="" fi if [ "${CLEXT}" ]; then if [ -e "${CLFILE}" ]; then CNAME=$(${BASENAME} "${CLFILE}" "${CLEXT}" | ${SED} "s/${RNAME}_//;s/_opencl//") BNAME=$(${TR} '[:lower:]' '[:upper:]' <<<"${CNAME}") SNAME=OPENCL_${ANAME}_STRING_${BNAME} VNAME=opencl_${RNAME}_source_${CNAME} MNAME=OPENCL_${ANAME}_SOURCE_${BNAME} if [ "0" != "$((0<(NFILES_OCL)))" ]; then echo elif [ "${BANNER}" ] && [ "0" != "${BANNER}" ]; then ${HEAD} -n"${BANNER}" "${CLFILE}" fi echo "#define ${MNAME} ${VNAME}" echo "#define ${SNAME} \\" process_pre "${CLFILE}" "${KEEP}" | process "${CLFILE}" "${KEEP}" echo " \"\"" echo "static const char ${VNAME}[] = ${SNAME};" NFILES_OCL=$((NFILES_OCL+1)) else >&2 echo "ERROR: ${CLFILE} does not exist!" exit 1 fi >>"${OFILE}" else CSVFILES=("${*:NFILES_OCL+1:${#@}-NFILES_OCL-1}") break fi done if [ "0" = "${NFILES_OCL}" ]; then >&2 echo "ERROR: no OpenCL file was given!" exit 1 fi NFILES_CSV=0 for CSVFILE in "${CSVFILES[@]}"; do if [ "${CSVFILE##*.}" = "csv" ]; then if [ -f "${CSVFILE}" ]; then NFILES_CSV=$((NFILES_CSV+1)) fi else >&2 echo "ERROR: ${CSVFILE} is not a CSV file!" exit 1 fi done if [ "0" = "${NFILES_CSV}" ] && [ "${PARAMDIR}" ] && [ -d "${PARAMDIR}" ]; then CSVFILES=("${PARAMDIR}"/*.csv) NFILES_CSV=${#CSVFILES[@]} fi for CSVFILE in "${CSVFILES[@]}"; do if [ ! "${DELIM}" ]; then SEPAR=$(${SED} -n "1s/[^${DELIMS}]//gp" "${CSVFILE}" 2>/dev/null) DELIM=${SEPAR:0:1} MATCH=$(${SED} -n "1s/[^${DELIM}]//gp" "${CSVFILE}" 2>/dev/null) fi if [ "${DELIM}" ]; then CHECK=$(${SED} "/^[[:space:]]*$/d;s/[^${DELIM}]//g" "${CSVFILE}" | ${SORT} -u | ${SED} -n "0,/./p") if [ "0" != "$((${#MATCH}<${#CHECK}))" ]; then ERRFILE=${CSVFILES[0]} elif [ "${MATCH}" != "${CHECK}" ]; then ERRFILE=${CSVFILE} fi else ERRFILE=${CSVFILE} fi if [ "${ERRFILE}" ] && [ -f "${ERRFILE}" ]; then >&2 echo "ERROR: ${ERRFILE} is malformed!" exit 1 fi done DEVPAT="s/${DELIM}..*//" DEVICES=$(for CSVFILE in "${CSVFILES[@]}"; do ${SED} "1d;/^[[:space:]]*$/d;${DEVPAT}" "${CSVFILE}"; done | ${SORT} -u) SNAME=OPENCL_${ANAME}_STRING_PARAMS_SMM VNAME=opencl_${RNAME}_params_smm DNAME=opencl_${RNAME}_devices MNAME=$(${TR} '[:lower:]' '[:upper:]' <<<"${VNAME}") NNAME=$(${TR} '[:lower:]' '[:upper:]' <<<"${DNAME}") if [ "${DEVICES}" ]; then echo echo "#define ${MNAME} ${VNAME}" echo "#define ${SNAME} \\" CSVLINES=$(for CSVFILE in "${CSVFILES[@]}"; do ${SED} "1d;/^[[:space:]]*$/d;s/[\r]*$/\\\n\" \\\/" "${CSVFILE}"; done) IFS=$'\n' for LINE in ${CSVLINES}; do I=0; IDEVICE=$(${SED} "${DEVPAT}" <<<"${LINE}") for DEVICE in ${DEVICES}; do if [ "${DEVICE}" = "${IDEVICE}" ]; then break; fi I=$((I+1)); done ${SED} "s/[^${DELIM}]*/ \"${I}/" <<<"${LINE}" done echo " \"\"" echo "static const char ${VNAME}[] = ${SNAME};" echo echo "#define ${NNAME} ${DNAME}" echo "static const char *const ${DNAME}[] = {" I=0; S=","; NDEVICES=$(${WC} -l <<<"${DEVICES}") for DEVICE in ${DEVICES}; do I=$((I+1)); if [ "0" != "$((NDEVICES==I))" ]; then S=""; fi echo " \"${DEVICE}\"${S}" done unset IFS echo "};" fi >>"${OFILE}" else echo "Usage: $0 infile.cl [infile2.cl .. infileN.cl] [infile.csv [.. infileN.csv]] outfile.h" echo " At least one OpenCL file and one header file must be supplied." echo " -k|--keep: do not strip include guards (stripped even if necessary)" echo " -b|--banner N: number of lines used as banner (default: 0)" echo " -p|--params P: directory-path to CSV-files (can be \"\")" echo " default: ${PARAMDIR}" echo " -c|-d|--debug|--comments: keep comments in source-code" echo " -v|--verbose: repeat command-line arguments" fi else >&2 echo "ERROR: missing prerequisites!" exit 1 fi dbcsr-2.8.0/src/acc/opencl/acc_opencl_event.c000066400000000000000000000205271472627742600210750ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #if defined(__OPENCL) # include "acc_opencl.h" # if !defined(ACC_OPENCL_EVENT_FLUSH) && 0 # define ACC_OPENCL_EVENT_FLUSH # endif # if !defined(ACC_OPENCL_EVENT_CHAIN) && 0 # define ACC_OPENCL_EVENT_CHAIN # endif # if !defined(ACC_OPENCL_EVENT_WAIT) && 0 # define ACC_OPENCL_EVENT_WAIT # endif # if defined(__cplusplus) extern "C" { # endif int c_dbcsr_acc_event_create(void** event_p) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != c_dbcsr_acc_opencl_config.events && NULL != event_p); *event_p = c_dbcsr_acc_opencl_pmalloc( c_dbcsr_acc_opencl_config.lock_event, (void**)c_dbcsr_acc_opencl_config.events, &c_dbcsr_acc_opencl_config.nevents); if (NULL != *event_p) *(cl_event*)*event_p = NULL; else result = EXIT_FAILURE; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_event_destroy(void* event) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if (NULL != event) { const cl_event clevent = *ACC_OPENCL_EVENT(event); assert(NULL != c_dbcsr_acc_opencl_config.events); ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_event); c_dbcsr_acc_opencl_pfree(NULL /*lock*/, event, (void**)c_dbcsr_acc_opencl_config.events, &c_dbcsr_acc_opencl_config.nevents); if (NULL != clevent) { result = clReleaseEvent(clevent); # if !defined(NDEBUG) *(cl_event*)event = NULL; # endif } ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_event); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_stream_wait_event(void* stream, void* event) { /* wait for an event (device-side) */ int result = EXIT_SUCCESS; const c_dbcsr_acc_opencl_stream_t* str = NULL; cl_event clevent = NULL; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream_default()); assert(NULL != str && NULL != str->queue && NULL != event); clevent = *ACC_OPENCL_EVENT(event); if (NULL != clevent) { # if defined(CL_VERSION_1_2) cl_event clevent_result = NULL; result = clEnqueueBarrierWithWaitList(str->queue, 1, &clevent, &clevent_result); if (EXIT_SUCCESS == result) { # if defined(ACC_OPENCL_EVENT_CHAIN) result = clReleaseEvent(clevent); assert(NULL != clevent_result); *(cl_event*)event = (EXIT_SUCCESS == result ? clevent_result : NULL); # endif } else # else result = clEnqueueWaitForEvents(str->queue, 1, &clevent); if (EXIT_SUCCESS != result) # endif { ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseEvent(clevent)); *(cl_event*)event = NULL; } } else if (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "WARN ACC/OpenCL: c_dbcsr_acc_stream_wait_event discovered an empty event.\n"); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_event_record(void* event, void* stream) { int result = EXIT_SUCCESS; const c_dbcsr_acc_opencl_stream_t* str = NULL; cl_event clevent = NULL, clevent_result = NULL; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream_default()); assert(NULL != str && NULL != str->queue && NULL != event); clevent = *ACC_OPENCL_EVENT(event); # if defined(ACC_OPENCL_EVENT_FLUSH) result = clFlush(str->queue); if (EXIT_SUCCESS == result) # endif { # if defined(CL_VERSION_1_2) # if defined(ACC_OPENCL_EVENT_WAIT) if (NULL != clevent) result = clEnqueueMarkerWithWaitList(str->queue, 1, &clevent, &clevent_result); else # endif { result = clEnqueueMarkerWithWaitList(str->queue, 0, NULL, &clevent_result); } # else # if defined(ACC_OPENCL_EVENT_WAIT) if (NULL != clevent) result = clEnqueueWaitForEvents(str->queue, 1, &clevent); # endif if (EXIT_SUCCESS == result) result = clEnqueueMarker(str->queue, &clevent_result); # endif } if (NULL != clevent) { const int result_release = clReleaseEvent(clevent); if (EXIT_SUCCESS == result) result = result_release; } if (EXIT_SUCCESS == result) { assert(NULL != clevent_result); *(cl_event*)event = clevent_result; } else { if (NULL != clevent_result) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseEvent(clevent_result)); *(cl_event*)event = NULL; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_event_query(void* event, c_dbcsr_acc_bool_t* has_occurred) { cl_int status = CL_COMPLETE; int result; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != event && NULL != has_occurred); result = clGetEventInfo(*ACC_OPENCL_EVENT(event), CL_EVENT_COMMAND_EXECUTION_STATUS, sizeof(cl_int), &status, NULL); if (EXIT_SUCCESS == result && 0 <= status) *has_occurred = (CL_COMPLETE == status ? 1 : 0); else { /* error state */ result = EXIT_SUCCESS; /* soft-error */ *has_occurred = 1; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_event_synchronize(void* event) { /* waits on the host-side */ int result = EXIT_SUCCESS; cl_event clevent; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != event); clevent = *ACC_OPENCL_EVENT(event); if (NULL != clevent) result = clWaitForEvents(1, &clevent); else if (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "WARN ACC/OpenCL: c_dbcsr_acc_event_synchronize discovered an empty event.\n"); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } # if defined(__cplusplus) } # endif #endif /*__OPENCL*/ dbcsr-2.8.0/src/acc/opencl/acc_opencl_mem.c000066400000000000000000001003741472627742600205310ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #if defined(__OPENCL) # include "acc_opencl.h" # include # if defined(_WIN32) # include # else # if !defined(__linux__) && defined(__APPLE__) && defined(__MACH__) # include # include # endif # include # endif # if !defined(ACC_OPENCL_MEM_ALIGNSCALE) # define ACC_OPENCL_MEM_ALIGNSCALE 8 # endif # if defined(__cplusplus) extern "C" { # endif void c_dbcsr_acc_opencl_pmalloc_init(ACC_OPENCL_LOCKTYPE* lock, size_t size, size_t* num, void* pool[], void* storage) { char* p = (char*)storage; size_t n, i = 0; assert(0 < size && NULL != num && NULL != pool && NULL != storage); if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); for (n = *num; i < n; ++i, p += size) pool[i] = p; if (NULL != lock) ACC_OPENCL_RELEASE(lock); } void* c_dbcsr_acc_opencl_pmalloc(ACC_OPENCL_LOCKTYPE* lock, void* pool[], size_t* i) { void* pointer; assert(NULL != pool && NULL != i); if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); pointer = (0 < *i ? pool[--(*i)] : NULL); if (NULL != lock) ACC_OPENCL_RELEASE(lock); assert(NULL != pointer); return pointer; } void c_dbcsr_acc_opencl_pfree(ACC_OPENCL_LOCKTYPE* lock, const void* pointer, void* pool[], size_t* i) { assert(NULL != pool && NULL != i); if (NULL != pointer) { if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); LIBXSMM_ASSIGN127(pool + *i, &pointer); ++(*i); if (NULL != lock) ACC_OPENCL_RELEASE(lock); } } c_dbcsr_acc_opencl_info_memptr_t* c_dbcsr_acc_opencl_info_hostptr(const void* memory) { assert(NULL == memory || sizeof(c_dbcsr_acc_opencl_info_memptr_t) <= (uintptr_t)memory); return (NULL != memory ? (c_dbcsr_acc_opencl_info_memptr_t*)((uintptr_t)memory - sizeof(c_dbcsr_acc_opencl_info_memptr_t)) : (c_dbcsr_acc_opencl_info_memptr_t*)NULL); } c_dbcsr_acc_opencl_info_memptr_t* c_dbcsr_acc_opencl_info_devptr_modify( ACC_OPENCL_LOCKTYPE* lock, void* memory, size_t elsize, const size_t* amount, size_t* offset) { c_dbcsr_acc_opencl_info_memptr_t* result = NULL; assert(0 < elsize); if (NULL != memory) { # if defined(ACC_OPENCL_MEM_DEVPTR) assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL == c_dbcsr_acc_opencl_config.device.clSetKernelArgMemPointerINTEL) { const char* const pointer = (const char*)memory; const size_t n = ACC_OPENCL_MAXNITEMS * c_dbcsr_acc_opencl_config.nthreads; size_t hit = (size_t)-1, i; assert(NULL != c_dbcsr_acc_opencl_config.memptrs); if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); for (i = c_dbcsr_acc_opencl_config.nmemptrs; i < n; ++i) { c_dbcsr_acc_opencl_info_memptr_t* const info = c_dbcsr_acc_opencl_config.memptrs[i]; if (NULL != info) { char* const memptr = (char*)info->memptr; assert(NULL != memptr); if (memptr == pointer) { /* fast-path */ if (NULL != offset) *offset = 0; result = info; break; } else if (memptr < pointer && NULL != offset) { size_t d = pointer - memptr, s = d; assert(0 != d); if (d < hit && # if !defined(NDEBUG) (EXIT_SUCCESS == clGetMemObjectInfo(info->memory, CL_MEM_SIZE, sizeof(size_t), &s, NULL)) && (NULL == amount || (*amount * elsize + d) <= s) && # endif (1 == elsize || (0 == (d % elsize) && 0 == (s % elsize))) && d <= s) { *offset = (1 == elsize ? d : (d / elsize)); result = info; hit = d; } } } else break; } if (NULL != lock) ACC_OPENCL_RELEASE(lock); } else # endif { # if defined(ACC_OPENCL_MEM_DEVPTR) # if defined(NDEBUG) LIBXSMM_UNUSED(amount); # endif # else LIBXSMM_UNUSED(lock); LIBXSMM_UNUSED(elsize); LIBXSMM_UNUSED(amount); # endif /* assume only first item of c_dbcsr_acc_opencl_info_memptr_t is accessed */ result = (c_dbcsr_acc_opencl_info_memptr_t*)memory; if (NULL != offset) *offset = 0; } } return result; } int c_dbcsr_acc_opencl_info_devptr_lock(c_dbcsr_acc_opencl_info_memptr_t* info, ACC_OPENCL_LOCKTYPE* lock, const void* memory, size_t elsize, const size_t* amount, size_t* offset) { c_dbcsr_acc_opencl_info_memptr_t* devptr = NULL; int result = EXIT_SUCCESS; void* non_const; LIBXSMM_ASSIGN127(&non_const, &memory); assert(NULL != info); devptr = c_dbcsr_acc_opencl_info_devptr_modify(lock, non_const, elsize, amount, offset); if (NULL != devptr) { # if defined(ACC_OPENCL_MEM_DEVPTR) assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL == c_dbcsr_acc_opencl_config.device.clSetKernelArgMemPointerINTEL) { LIBXSMM_ASSIGN127(info, devptr); } else # endif { # if !defined(NDEBUG) LIBXSMM_MEMZERO127(info); # endif info->memory = (cl_mem)devptr; } } else result = EXIT_FAILURE; return result; } int c_dbcsr_acc_opencl_info_devptr( c_dbcsr_acc_opencl_info_memptr_t* info, const void* memory, size_t elsize, const size_t* amount, size_t* offset) { return c_dbcsr_acc_opencl_info_devptr_lock(info, c_dbcsr_acc_opencl_config.lock_memory, memory, elsize, amount, offset); } int c_dbcsr_acc_host_mem_allocate(void** host_mem, size_t nbytes, void* stream) { const size_t size_meminfo = sizeof(c_dbcsr_acc_opencl_info_memptr_t); int result = EXIT_SUCCESS, alignment = sizeof(void*); cl_mem_flags flags = CL_MEM_ALLOC_HOST_PTR; void* host_ptr = NULL; cl_mem memory = NULL; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if ((ACC_OPENCL_MEM_ALIGNSCALE * ACC_OPENCL_CACHELINE) <= nbytes) { alignment = ((ACC_OPENCL_MEM_ALIGNSCALE * ACC_OPENCL_MAXALIGN) <= nbytes ? ACC_OPENCL_MAXALIGN : ACC_OPENCL_CACHELINE); } nbytes += alignment + size_meminfo - 1; assert(NULL != host_mem); # if !defined(ACC_OPENCL_ACTIVATE) if (NULL == c_dbcsr_acc_opencl_config.device.context) { ACC_OPENCL_EXPECT( EXIT_SUCCESS == c_dbcsr_acc_opencl_set_active_device(NULL /*lock*/, (int)c_dbcsr_acc_opencl_config.device.uid)); } # endif # if defined(ACC_OPENCL_XHINTS) if (0 != (8 & c_dbcsr_acc_opencl_config.xhints) && (0 != c_dbcsr_acc_opencl_config.device.nv || NULL != (ACC_OPENCL_XHINTS))) { host_ptr = malloc(nbytes); if (NULL != host_ptr) flags = CL_MEM_USE_HOST_PTR; } # endif memory = clCreateBuffer(c_dbcsr_acc_opencl_config.device.context, flags, nbytes, host_ptr, &result); if (EXIT_SUCCESS == result) { void* mapped = host_ptr; if (NULL == host_ptr) { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream_default()); mapped = clEnqueueMapBuffer(str->queue, memory, CL_TRUE /*always block*/, # if defined(ACC_OPENCL_XHINTS) && (defined(CL_VERSION_1_2) || defined(CL_MAP_WRITE_INVALIDATE_REGION)) (4 & c_dbcsr_acc_opencl_config.xhints) ? CL_MAP_WRITE_INVALIDATE_REGION : # endif (CL_MAP_READ | CL_MAP_WRITE), 0 /*offset*/, nbytes, 0, NULL, NULL, &result); } assert(EXIT_SUCCESS == result || NULL == mapped); if (EXIT_SUCCESS == result) { const uintptr_t address = (uintptr_t)mapped; const uintptr_t aligned = LIBXSMM_UP2(address + size_meminfo, alignment); c_dbcsr_acc_opencl_info_memptr_t* meminfo; assert(address + size_meminfo <= aligned); meminfo = (c_dbcsr_acc_opencl_info_memptr_t*)(aligned - size_meminfo); if (NULL != meminfo) { meminfo->memory = memory; meminfo->memptr = mapped; *host_mem = (void*)aligned; } else result = EXIT_FAILURE; } } if (EXIT_SUCCESS != result) { if (NULL != memory) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseMemObject(memory)); *host_mem = NULL; free(host_ptr); } assert(EXIT_SUCCESS == result || NULL == *host_mem); # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_host_mem_deallocate(void* host_mem, void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if (NULL != host_mem) { c_dbcsr_acc_opencl_info_memptr_t* const meminfo = c_dbcsr_acc_opencl_info_hostptr(host_mem); if (NULL != meminfo->memory) { const c_dbcsr_acc_opencl_info_memptr_t info = *meminfo; /* copy meminfo prior to unmap */ void* host_ptr = NULL; int result_release; # if defined(ACC_OPENCL_XHINTS) if (0 != (8 & c_dbcsr_acc_opencl_config.xhints) && (0 != c_dbcsr_acc_opencl_config.device.nv || NULL != (ACC_OPENCL_XHINTS)) && EXIT_SUCCESS == clGetMemObjectInfo(info.memory, CL_MEM_HOST_PTR, sizeof(void*), &host_ptr, NULL) && NULL != host_ptr) { free(host_ptr); } if (NULL == host_ptr) # endif { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream_default()); cl_event event; assert(NULL != str && NULL != str->queue); result = clEnqueueUnmapMemObject(str->queue, info.memory, info.memptr, 0, NULL, &event); if (NULL == stream && EXIT_SUCCESS == result) result = clWaitForEvents(1, &event); } result_release = clReleaseMemObject(info.memory); if (EXIT_SUCCESS == result) result = result_release; } else result = EXIT_FAILURE; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } /* like c_dbcsr_acc_memcpy_d2h, but apply some async workaround. */ int c_dbcsr_acc_opencl_memcpy_d2h( cl_mem /*dev_mem*/, void* /*host_mem*/, size_t /*offset*/, size_t /*nbytes*/, cl_command_queue /*queue*/, int /*blocking*/); int c_dbcsr_acc_opencl_memcpy_d2h( cl_mem dev_mem, void* host_mem, size_t offset, size_t nbytes, cl_command_queue queue, int blocking) { # if defined(ACC_OPENCL_ASYNC) const cl_bool finish = (0 != blocking || 0 == (2 & c_dbcsr_acc_opencl_config.async)); # else const cl_bool finish = CL_TRUE; # endif int result = EXIT_SUCCESS; # if defined(ACC_OPENCL_MEM_DEVPTR) if (NULL != c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result = c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL(queue, finish, host_mem, dev_mem, nbytes, 0, NULL, NULL); } else # endif { result = clEnqueueReadBuffer(queue, dev_mem, finish, offset, nbytes, host_mem, 0, NULL, NULL); } if (EXIT_SUCCESS != result && !finish) { /* retry synchronously */ int result_sync = EXIT_SUCCESS; # if defined(ACC_OPENCL_MEM_DEVPTR) if (NULL != c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result_sync = c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL(queue, CL_TRUE, host_mem, dev_mem, nbytes, 0, NULL, NULL); } else # endif { result_sync = clEnqueueReadBuffer(queue, dev_mem, CL_TRUE, offset, nbytes, host_mem, 0, NULL, NULL); } if (EXIT_SUCCESS == result_sync) { c_dbcsr_acc_opencl_config.async &= ~2; /* retract async feature */ if (0 != c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "WARN ACC/OpenCL: falling back to synchronous readback (code=%i).\n", result); } result = EXIT_SUCCESS; } } return result; } int c_dbcsr_acc_dev_mem_allocate(void** dev_mem, size_t nbytes) { int result = EXIT_SUCCESS; /* assume no lock is needed to protect against context/device changes */ cl_context context = c_dbcsr_acc_opencl_config.device.context; cl_mem memory = NULL; void* memptr = NULL; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif # if !defined(ACC_OPENCL_ACTIVATE) if (NULL == context) { ACC_OPENCL_EXPECT( EXIT_SUCCESS == c_dbcsr_acc_opencl_set_active_device(NULL /*lock*/, (int)c_dbcsr_acc_opencl_config.device.uid)); context = c_dbcsr_acc_opencl_config.device.context; } # endif assert(NULL != dev_mem && NULL != context); # if defined(ACC_OPENCL_MEM_DEVPTR) if (NULL != c_dbcsr_acc_opencl_config.device.clDeviceMemAllocINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); *dev_mem = memptr = c_dbcsr_acc_opencl_config.device.clDeviceMemAllocINTEL( context, c_dbcsr_acc_opencl_config.device.id, NULL /*properties*/, nbytes, 0 /*alignment*/, &result); if (EXIT_SUCCESS != result) *dev_mem = NULL; } else # endif { const int devuid = c_dbcsr_acc_opencl_config.device.uid; const int try_flag = ((0 != c_dbcsr_acc_opencl_config.device.unified || 0 == c_dbcsr_acc_opencl_config.device.intel || (0x4905 != devuid && 0x020a != devuid && (0x0bd0 > devuid || 0x0bdb < devuid))) ? 0 : (1u << 22)); memory = clCreateBuffer(context, (cl_mem_flags)(CL_MEM_READ_WRITE | try_flag), nbytes, NULL /*host_ptr*/, &result); if (0 != try_flag && EXIT_SUCCESS != result) { /* retry without try_flag */ memory = clCreateBuffer(context, CL_MEM_READ_WRITE, nbytes, NULL /*host_ptr*/, &result); } if (EXIT_SUCCESS == result) { # if defined(ACC_OPENCL_MEM_DEVPTR) const c_dbcsr_acc_opencl_stream_t* str = NULL; static cl_kernel kernel = NULL; const size_t size = 1; ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); str = c_dbcsr_acc_opencl_stream(NULL /*lock*/, ACC_OPENCL_OMP_TID()); /* determine device-side value of device-memory object by running some kernel */ assert(NULL != memory && NULL != str && NULL != str->queue); if (NULL == kernel) { /* generate kernel */ const char source[] = "kernel void memptr(global unsigned long* ptr) {\n" " const union { global unsigned long* p; unsigned long u; } cast = { ptr };\n" " const size_t i = get_global_id(0);\n" " ptr[i] = cast.u + i;\n" "}\n"; assert(sizeof(size_t) == sizeof(cl_ulong)); result = c_dbcsr_acc_opencl_kernel(0 /*source_is_file*/, source, "memptr" /*kernel_name*/, NULL /*build_params*/, NULL /*build_options*/, NULL /*try_build_options*/, NULL /*try_ok*/, NULL /*extnames*/, 0 /*num_exts*/, &kernel); } /* TODO: backup/restore memory */ if (EXIT_SUCCESS == result) result = clSetKernelArg(kernel, 0, sizeof(cl_mem), &memory); if (EXIT_SUCCESS == result) { result = clEnqueueNDRangeKernel( str->queue, kernel, 1 /*work_dim*/, NULL /*offset*/, &size, NULL /*local_work_size*/, 0, NULL, NULL); } if (EXIT_SUCCESS == result) { result = c_dbcsr_acc_opencl_memcpy_d2h(memory, &memptr, 0, sizeof(void*), str->queue, 1 /*blocking*/); } assert(EXIT_SUCCESS != result || NULL != memptr); if (EXIT_SUCCESS == result) { c_dbcsr_acc_opencl_info_memptr_t* const info = (c_dbcsr_acc_opencl_info_memptr_t*)c_dbcsr_acc_opencl_pmalloc( NULL /*lock*/, (void**)c_dbcsr_acc_opencl_config.memptrs, &c_dbcsr_acc_opencl_config.nmemptrs); assert(NULL != memptr); if (NULL != info) { info->memory = memory; info->memptr = memptr; *dev_mem = memptr; } else result = EXIT_FAILURE; } ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); # else *dev_mem = memptr = memory; # endif } if (EXIT_SUCCESS != result) { if (NULL != memory) ACC_OPENCL_EXPECT(EXIT_SUCCESS == clReleaseMemObject(memory)); *dev_mem = NULL; } } if (0 != c_dbcsr_acc_opencl_config.debug && 0 != c_dbcsr_acc_opencl_config.verbosity && EXIT_SUCCESS == result) { fprintf(stderr, "INFO ACC/OpenCL: memory=%p pointer=%p size=%llu allocated\n", (const void*)memory, memptr, (unsigned long long)nbytes); } assert(EXIT_SUCCESS == result || NULL == *dev_mem); # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_dev_mem_deallocate(void* dev_mem) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if (NULL != dev_mem) { cl_mem memory = NULL; # if !defined(ACC_OPENCL_MEM_DEVPTR) memory = (cl_mem)dev_mem; # else assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL != c_dbcsr_acc_opencl_config.device.clMemFreeINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result = c_dbcsr_acc_opencl_config.device.clMemFreeINTEL(c_dbcsr_acc_opencl_config.device.context, dev_mem); } else { c_dbcsr_acc_opencl_info_memptr_t* info = NULL; ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); info = c_dbcsr_acc_opencl_info_devptr_modify(NULL /*lock*/, dev_mem, 1 /*elsize*/, NULL /*amount*/, NULL /*offset*/); if (NULL != info && info->memptr == dev_mem && NULL != info->memory) { c_dbcsr_acc_opencl_info_memptr_t* const pfree = c_dbcsr_acc_opencl_config.memptrs[c_dbcsr_acc_opencl_config.nmemptrs]; memory = info->memory; # endif result = clReleaseMemObject(memory); # if defined(ACC_OPENCL_MEM_DEVPTR) c_dbcsr_acc_opencl_pfree(NULL /*lock*/, pfree, (void**)c_dbcsr_acc_opencl_config.memptrs, &c_dbcsr_acc_opencl_config.nmemptrs); *info = *pfree; # if !defined(NDEBUG) LIBXSMM_MEMZERO127(pfree); # endif } else result = EXIT_FAILURE; ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); } # endif if (0 != c_dbcsr_acc_opencl_config.debug && 0 != c_dbcsr_acc_opencl_config.verbosity && EXIT_SUCCESS == result) { fprintf(stderr, "INFO ACC/OpenCL: memory=%p pointer=%p deallocated\n", (const void*)memory, dev_mem); } } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_dev_mem_set_ptr(void** dev_mem, void* other, size_t offset) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != dev_mem); if (NULL != other || 0 == offset) { *dev_mem = (char*)other + offset; } else { result = EXIT_FAILURE; *dev_mem = NULL; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_memcpy_h2d(const void* host_mem, void* dev_mem, size_t nbytes, void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert((NULL != host_mem && NULL != dev_mem) || 0 == nbytes); assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL != host_mem && NULL != dev_mem && 0 != nbytes) { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream(NULL /*lock*/, ACC_OPENCL_OMP_TID())); # if defined(ACC_OPENCL_ASYNC) const cl_bool finish = (0 == (1 & c_dbcsr_acc_opencl_config.async) || NULL == stream); # else const cl_bool finish = CL_TRUE; # endif assert(NULL != str && NULL != str->queue); # if defined(ACC_OPENCL_MEM_DEVPTR) if (NULL != c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result = c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL(str->queue, finish, dev_mem, host_mem, nbytes, 0, NULL, NULL); } else # endif { c_dbcsr_acc_opencl_info_memptr_t info; size_t offset = 0; # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); # endif result = c_dbcsr_acc_opencl_info_devptr_lock(&info, NULL /*lock*/, dev_mem, 1 /*elsize*/, &nbytes, &offset); if (EXIT_SUCCESS == result) { assert(NULL != info.memory); result = clEnqueueWriteBuffer(str->queue, info.memory, finish, offset, nbytes, host_mem, 0, NULL, NULL); } # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); # endif } } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_memcpy_d2h(const void* dev_mem, void* host_mem, size_t nbytes, void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert((NULL != dev_mem && NULL != host_mem) || 0 == nbytes); if (NULL != host_mem && NULL != dev_mem && 0 != nbytes) { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream(NULL /*lock*/, ACC_OPENCL_OMP_TID())); const cl_bool finish = (NULL != stream ? CL_FALSE : CL_TRUE); c_dbcsr_acc_opencl_info_memptr_t info; size_t offset = 0; assert(NULL != str && NULL != str->queue); # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); # endif result = c_dbcsr_acc_opencl_info_devptr_lock(&info, NULL /*lock*/, dev_mem, 1 /*elsize*/, &nbytes, &offset); if (EXIT_SUCCESS == result) { assert(NULL != info.memory); result = c_dbcsr_acc_opencl_memcpy_d2h(info.memory, host_mem, offset, nbytes, str->queue, finish); } # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); # endif } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_memcpy_d2d(const void* devmem_src, void* devmem_dst, size_t nbytes, void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert((NULL != devmem_src && NULL != devmem_dst) || 0 == nbytes); if (NULL != devmem_src && NULL != devmem_dst && 0 != nbytes) { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream(NULL /*lock*/, ACC_OPENCL_OMP_TID())); cl_event event = NULL; assert(NULL != str && NULL != str->queue); # if defined(ACC_OPENCL_MEM_DEVPTR) assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL != c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result = c_dbcsr_acc_opencl_config.device.clEnqueueMemcpyINTEL( str->queue, CL_FALSE /*blocking*/, devmem_dst, devmem_src, nbytes, 0, NULL, &event); } else # endif { c_dbcsr_acc_opencl_info_memptr_t info_src, info_dst; size_t offset_src = 0, offset_dst = 0; # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); # endif result |= c_dbcsr_acc_opencl_info_devptr_lock(&info_src, NULL /*lock*/, devmem_src, 1 /*elsize*/, &nbytes, &offset_src); result |= c_dbcsr_acc_opencl_info_devptr_lock(&info_dst, NULL /*lock*/, devmem_dst, 1 /*elsize*/, &nbytes, &offset_dst); if (EXIT_SUCCESS == result) { assert(NULL != info_src.memory && NULL != info_dst.memory); result = clEnqueueCopyBuffer(str->queue, info_src.memory, info_dst.memory, offset_src, offset_dst, nbytes, 0, NULL, &event); } # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); # endif } if (NULL == stream && EXIT_SUCCESS == result) result = clWaitForEvents(1, &event); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_opencl_memset(void* dev_mem, int value, size_t offset, size_t nbytes, void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != dev_mem || 0 == nbytes); if (0 != nbytes) { const c_dbcsr_acc_opencl_stream_t* const str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream(NULL /*lock*/, ACC_OPENCL_OMP_TID())); size_t size_of_value = 1; cl_event event; if (0 == LIBXSMM_MOD2(nbytes, 4)) size_of_value = 4; else if (0 == LIBXSMM_MOD2(nbytes, 2)) size_of_value = 2; assert(NULL != str && NULL != str->queue); # if defined(ACC_OPENCL_MEM_DEVPTR) assert(NULL != c_dbcsr_acc_opencl_config.device.context); if (NULL != c_dbcsr_acc_opencl_config.device.clEnqueueMemFillINTEL) { assert(0 == c_dbcsr_acc_opencl_config.device.unified); result = c_dbcsr_acc_opencl_config.device.clEnqueueMemFillINTEL( str->queue, (char*)dev_mem + offset, &value, size_of_value, nbytes, 0, NULL, &event); } else # endif { size_t offset_info = 0; c_dbcsr_acc_opencl_info_memptr_t info; # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_memory); # endif result = c_dbcsr_acc_opencl_info_devptr_lock(&info, NULL /*lock*/, dev_mem, 1 /*elsize*/, &nbytes, &offset_info); if (EXIT_SUCCESS == result) { assert(NULL != info.memory); offset_info += offset; result = clEnqueueFillBuffer(str->queue, info.memory, &value, size_of_value, offset_info, nbytes, 0, NULL, &event); } # if defined(ACC_OPENCL_MEM_DEVPTR) ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_memory); # endif } if (NULL == stream && EXIT_SUCCESS == result) result = clWaitForEvents(1, &event); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_memset_zero(void* dev_mem, size_t offset, size_t nbytes, void* stream) { return c_dbcsr_acc_opencl_memset(dev_mem, 0 /*value*/, offset, nbytes, stream); } int c_dbcsr_acc_opencl_info_devmem(cl_device_id device, size_t* mem_free, size_t* mem_total, size_t* mem_local, int* mem_unified) { int result = EXIT_SUCCESS, unified = 0; size_t size_free = 0, size_total = 0, size_local = 0; cl_device_local_mem_type cl_local_type = CL_GLOBAL; cl_ulong cl_size_total = 0, cl_size_local = 0; cl_bool cl_unified = CL_FALSE; # if defined(_WIN32) MEMORYSTATUSEX mem_status; mem_status.dwLength = sizeof(mem_status); if (GlobalMemoryStatusEx(&mem_status)) { size_total = (size_t)mem_status.ullTotalPhys; size_free = (size_t)mem_status.ullAvailPhys; } # else # if defined(_SC_PAGE_SIZE) const long page_size = sysconf(_SC_PAGE_SIZE); # else const long page_size = 4096; # endif long pages_free = 0, pages_total = 0; # if defined(__linux__) # if defined(_SC_PHYS_PAGES) pages_total = sysconf(_SC_PHYS_PAGES); # else pages_total = 0; # endif # if defined(_SC_AVPHYS_PAGES) pages_free = sysconf(_SC_AVPHYS_PAGES); # else pages_free = pages_total; # endif # elif defined(__APPLE__) && defined(__MACH__) /*const*/ size_t size_pages_free = sizeof(const long), size_pages_total = sizeof(const long); ACC_OPENCL_EXPECT(0 == sysctlbyname("hw.memsize", &pages_total, &size_pages_total, NULL, 0)); if (0 < page_size) pages_total /= page_size; if (0 != sysctlbyname("vm.page_free_count", &pages_free, &size_pages_free, NULL, 0)) { pages_free = pages_total; } # endif if (0 < page_size && 0 <= pages_free && 0 <= pages_total) { const size_t size_page = (size_t)page_size; size_total = size_page * (size_t)pages_total; size_free = size_page * (size_t)pages_free; } # endif ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_GLOBAL_MEM_SIZE, sizeof(cl_ulong), &cl_size_total, NULL), "retrieve amount of global memory", result); ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_LOCAL_MEM_TYPE, sizeof(cl_device_local_mem_type), &cl_local_type, NULL), "retrieve kind of local memory", result); if (CL_LOCAL == cl_local_type) { ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_LOCAL_MEM_SIZE, sizeof(cl_ulong), &cl_size_local, NULL), "retrieve amount of local memory", result); } ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_HOST_UNIFIED_MEMORY, sizeof(cl_bool), &cl_unified, NULL), "retrieve if host memory is unified", result); if (EXIT_SUCCESS == result) { if (cl_size_total < size_total) size_total = cl_size_total; if (size_total < size_free) size_free = size_total; size_local = cl_size_local; unified = cl_unified; assert(size_free <= size_total); } assert(NULL != mem_local || NULL != mem_total || NULL != mem_free || NULL != mem_unified); if (NULL != mem_unified) *mem_unified = unified; if (NULL != mem_local) *mem_local = size_local; if (NULL != mem_total) *mem_total = size_total; if (NULL != mem_free) *mem_free = size_free; return result; } int c_dbcsr_acc_dev_mem_info(size_t* mem_free, size_t* mem_total) { int result; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(0 < c_dbcsr_acc_opencl_config.ndevices || NULL == c_dbcsr_acc_opencl_config.device.id); result = c_dbcsr_acc_opencl_info_devmem( c_dbcsr_acc_opencl_config.device.id, mem_free, mem_total, NULL /*mem_local*/, NULL /*mem_unified*/); # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } # if defined(__cplusplus) } # endif #endif /*__OPENCL*/ dbcsr-2.8.0/src/acc/opencl/acc_opencl_stream.c000066400000000000000000000306601472627742600212460ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #if defined(__OPENCL) # include "acc_opencl.h" # include # if defined(__cplusplus) extern "C" { # endif int c_dbcsr_acc_opencl_stream_counter_base; int c_dbcsr_acc_opencl_stream_counter; const c_dbcsr_acc_opencl_stream_t* c_dbcsr_acc_opencl_stream(ACC_OPENCL_LOCKTYPE* lock, int thread_id) { const c_dbcsr_acc_opencl_stream_t *result = NULL, *result_main = NULL; const size_t n = ACC_OPENCL_MAXNITEMS * c_dbcsr_acc_opencl_config.nthreads; size_t i; assert(NULL != c_dbcsr_acc_opencl_config.streams); assert(thread_id < c_dbcsr_acc_opencl_config.nthreads); if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); for (i = c_dbcsr_acc_opencl_config.nstreams; i < n; ++i) { const c_dbcsr_acc_opencl_stream_t* const str = c_dbcsr_acc_opencl_config.streams[i]; if (NULL != str && NULL != str->queue) { if (str->tid == thread_id || 0 > thread_id) { /* hit */ result = str; break; } else if (NULL == result_main && 0 == str->tid) { result_main = str; } } else break; /* error */ } if (NULL == result) { /* fallback */ assert(NULL != c_dbcsr_acc_opencl_config.device.context); result = (NULL != result_main ? result_main : &c_dbcsr_acc_opencl_config.device.stream); } if (NULL != lock) ACC_OPENCL_RELEASE(lock); return result; } const c_dbcsr_acc_opencl_stream_t* c_dbcsr_acc_opencl_stream_default(void) { const c_dbcsr_acc_opencl_stream_t* result = NULL; result = c_dbcsr_acc_opencl_stream(c_dbcsr_acc_opencl_config.lock_stream, ACC_OPENCL_OMP_TID()); assert(NULL != result); return result; } int c_dbcsr_acc_stream_create(void** stream_p, const char* name, int priority) { ACC_OPENCL_STREAM_PROPERTIES_TYPE properties[8] = { CL_QUEUE_PROPERTIES, 0 /*placeholder*/, 0 /* terminator */ }; int result, tid = 0, offset = 0; cl_command_queue queue = NULL; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(NULL != stream_p); # if !defined(ACC_OPENCL_STREAM_PRIORITIES) LIBXSMM_UNUSED(priority); # else if (CL_QUEUE_PRIORITY_HIGH_KHR <= priority && CL_QUEUE_PRIORITY_LOW_KHR >= priority) { properties[3] = priority; } else { int least = -1, greatest = -1; if (0 != (1 & c_dbcsr_acc_opencl_config.priority) && EXIT_SUCCESS == c_dbcsr_acc_stream_priority_range(&least, &greatest) && least != greatest) { properties[3] = (0 != (2 & c_dbcsr_acc_opencl_config.priority) && (NULL != LIBXSMM_STRISTR(name, "calc") || (NULL != strstr(name, "priority")))) ? CL_QUEUE_PRIORITY_HIGH_KHR : CL_QUEUE_PRIORITY_MED_KHR; } else { properties[3] = least; } } if (CL_QUEUE_PRIORITY_HIGH_KHR <= properties[3] && CL_QUEUE_PRIORITY_LOW_KHR >= properties[3]) { priority = properties[3]; /* sanitize */ properties[2] = CL_QUEUE_PRIORITY_KHR; properties[4] = 0; /* terminator */ } # endif ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_stream); # if defined(_OPENMP) if (1 < omp_get_num_threads()) { const int i = c_dbcsr_acc_opencl_stream_counter++; assert(0 < c_dbcsr_acc_opencl_config.nthreads); tid = (i < c_dbcsr_acc_opencl_config.nthreads ? i : (i % c_dbcsr_acc_opencl_config.nthreads)); } else offset = c_dbcsr_acc_opencl_stream_counter_base++; # endif if (NULL == c_dbcsr_acc_opencl_config.device.context) # if defined(ACC_OPENCL_ACTIVATE) { result = EXIT_FAILURE; } else # else { result = c_dbcsr_acc_opencl_set_active_device(NULL /*lock*/, (int)c_dbcsr_acc_opencl_config.device.uid); } if (NULL != c_dbcsr_acc_opencl_config.device.context) # endif { # if defined(ACC_OPENCL_XHINTS) if ((2 & c_dbcsr_acc_opencl_config.xhints) && 0 != c_dbcsr_acc_opencl_config.device.intel) { /* enable queue families */ struct { cl_command_queue_properties properties; cl_bitfield capabilities; cl_uint count; char name[64 /*CL_QUEUE_FAMILY_MAX_NAME_SIZE_INTEL*/]; } intel_qfprops[16]; size_t nbytes = 0, i; if (EXIT_SUCCESS == clGetDeviceInfo(c_dbcsr_acc_opencl_config.device.id, 0x418B /*CL_DEVICE_QUEUE_FAMILY_PROPERTIES_INTEL*/, sizeof(intel_qfprops), intel_qfprops, &nbytes)) { for (i = 0; (i * sizeof(*intel_qfprops)) < nbytes; ++i) { if (0 /*CL_QUEUE_DEFAULT_CAPABILITIES_INTEL*/ == intel_qfprops[i].capabilities && 1 < intel_qfprops[i].count) { const int j = (0 /*terminator*/ == properties[2] ? 2 : 4); properties[j + 0] = 0x418C; /* CL_QUEUE_FAMILY_INTEL */ properties[j + 1] = (int)i; properties[j + 2] = 0x418D; /* CL_QUEUE_INDEX_INTEL */ properties[j + 3] = (i + offset) % intel_qfprops[i].count; properties[j + 4] = 0; /* terminator */ break; } } } } # endif if ((c_dbcsr_acc_opencl_timer_device == c_dbcsr_acc_opencl_config.timer) && (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity)) { properties[1] = CL_QUEUE_PROFILING_ENABLE; } queue = ACC_OPENCL_CREATE_COMMAND_QUEUE( c_dbcsr_acc_opencl_config.device.context, c_dbcsr_acc_opencl_config.device.id, properties, &result); } if (EXIT_SUCCESS == result) { /* register stream */ assert(NULL != c_dbcsr_acc_opencl_config.streams && NULL != queue); *stream_p = c_dbcsr_acc_opencl_pmalloc( NULL /*lock*/, (void**)c_dbcsr_acc_opencl_config.streams, &c_dbcsr_acc_opencl_config.nstreams); if (NULL != *stream_p) { c_dbcsr_acc_opencl_stream_t* const str = (c_dbcsr_acc_opencl_stream_t*)*stream_p; # if !defined(NDEBUG) LIBXSMM_MEMZERO127(str); # endif str->queue = queue; str->tid = tid; # if defined(ACC_OPENCL_STREAM_PRIORITIES) str->priority = priority; # endif } else result = EXIT_FAILURE; } ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_stream); if (EXIT_SUCCESS != result && NULL != queue) { clReleaseCommandQueue(queue); *stream_p = NULL; } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN_CAUSE(result, name); } int c_dbcsr_acc_stream_destroy(void* stream) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif if (NULL != stream) { const c_dbcsr_acc_opencl_stream_t* const str = ACC_OPENCL_STREAM(stream); const cl_command_queue queue = str->queue; assert(NULL != c_dbcsr_acc_opencl_config.streams); ACC_OPENCL_ACQUIRE(c_dbcsr_acc_opencl_config.lock_stream); c_dbcsr_acc_opencl_pfree(NULL /*lock*/, stream, (void**)c_dbcsr_acc_opencl_config.streams, &c_dbcsr_acc_opencl_config.nstreams); if (NULL != queue) { result = clReleaseCommandQueue(queue); # if !defined(NDEBUG) LIBXSMM_MEMZERO127((c_dbcsr_acc_opencl_stream_t*)stream); # endif } ACC_OPENCL_RELEASE(c_dbcsr_acc_opencl_config.lock_stream); } # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_stream_priority_range(int* least, int* greatest) { int result = ((NULL != least || NULL != greatest) ? EXIT_SUCCESS : EXIT_FAILURE); int priohi = -1, priolo = -1; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif assert(least != greatest); /* no alias */ # if defined(ACC_OPENCL_STREAM_PRIORITIES) if (0 < c_dbcsr_acc_opencl_config.ndevices) { char buffer[ACC_OPENCL_BUFFERSIZE]; cl_platform_id platform = NULL; assert(NULL != c_dbcsr_acc_opencl_config.device.context); ACC_OPENCL_CHECK( clGetDeviceInfo(c_dbcsr_acc_opencl_config.device.id, CL_DEVICE_PLATFORM, sizeof(cl_platform_id), &platform, NULL), "retrieve platform associated with active device", result); ACC_OPENCL_CHECK(clGetPlatformInfo(platform, CL_PLATFORM_EXTENSIONS, ACC_OPENCL_BUFFERSIZE, buffer, NULL), "retrieve platform extensions", result); if (EXIT_SUCCESS == result) { if (NULL != strstr(buffer, "cl_khr_priority_hints") || EXIT_SUCCESS == c_dbcsr_acc_opencl_device_vendor(c_dbcsr_acc_opencl_config.device.id, "nvidia", 0 /*use_platform_name*/)) { priohi = CL_QUEUE_PRIORITY_HIGH_KHR; priolo = CL_QUEUE_PRIORITY_LOW_KHR; } } } # endif if (NULL != greatest) *greatest = priohi; if (NULL != least) *least = priolo; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_stream_sync(void* stream) { const c_dbcsr_acc_opencl_stream_t* str = NULL; int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif str = (NULL != stream ? ACC_OPENCL_STREAM(stream) : c_dbcsr_acc_opencl_stream_default()); assert(NULL != str && NULL != str->queue); result = clFinish(str->queue); # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } int c_dbcsr_acc_opencl_device_synchronize(ACC_OPENCL_LOCKTYPE* lock, int thread_id) { int result = EXIT_SUCCESS; const size_t n = ACC_OPENCL_MAXNITEMS * c_dbcsr_acc_opencl_config.nthreads; size_t i; assert(thread_id < c_dbcsr_acc_opencl_config.nthreads); assert(NULL != c_dbcsr_acc_opencl_config.streams); if (NULL != lock) ACC_OPENCL_ACQUIRE(lock); for (i = c_dbcsr_acc_opencl_config.nstreams; i < n; ++i) { const c_dbcsr_acc_opencl_stream_t* const str = c_dbcsr_acc_opencl_config.streams[i]; if (NULL != str && NULL != str->queue) { if (str->tid == thread_id || 0 > thread_id) { /* hit */ result = clFinish(str->queue); if (EXIT_SUCCESS != result) break; } } else { /* error */ result = EXIT_FAILURE; break; } } if (NULL != lock) ACC_OPENCL_RELEASE(lock); return result; } int c_dbcsr_acc_device_synchronize(void) { int result = EXIT_SUCCESS; # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) int routine_handle; static const char* const routine_name_ptr = LIBXSMM_FUNCNAME; static const int routine_name_len = (int)sizeof(LIBXSMM_FUNCNAME) - 1; c_dbcsr_timeset((const char**)&routine_name_ptr, &routine_name_len, &routine_handle); # endif # if defined(_OPENMP) if (1 == omp_get_num_threads()) { result = c_dbcsr_acc_opencl_device_synchronize(c_dbcsr_acc_opencl_config.lock_stream, -1 /*all*/); } else { result = c_dbcsr_acc_opencl_device_synchronize(NULL /*lock*/, omp_get_thread_num()); } # else result = c_dbcsr_acc_opencl_device_synchronize(NULL /*lock*/, /*main*/ 0); # endif # if defined(__DBCSR_ACC) && defined(ACC_OPENCL_PROFILE) c_dbcsr_timestop(&routine_handle); # endif ACC_OPENCL_RETURN(result); } # if defined(__cplusplus) } # endif #endif /*__OPENCL*/ dbcsr-2.8.0/src/acc/opencl/common/000077500000000000000000000000001472627742600167245ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/opencl/common/opencl_atomics.h000066400000000000000000000130671472627742600221030ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef OPENCL_ATOMICS_H #define OPENCL_ATOMICS_H #include "opencl_common.h" #if (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) # if !defined(T) # define T double # endif # define ZERO 0.0 #elif (1 == TAN /*c_dbcsr_acc_opencl_atomic_fp_32*/) # if !defined(T) # define T float # endif # define ZERO 0.f #elif defined(T) /*c_dbcsr_acc_opencl_atomic_fp_no*/ # define ZERO 0 #endif #define GLOBAL_VOLATILE(A) global volatile A #if defined(ATOMIC_PROTOTYPES) || defined(__opencl_c_ext_fp64_global_atomic_add) # if defined(__opencl_c_ext_fp64_global_atomic_add) # undef ATOMIC_ADD_GLOBAL # if defined(TF) # define ATOMIC_ADD_GLOBAL(A, B) \ atomic_fetch_add_explicit((GLOBAL_VOLATILE(TF)*)A, B, memory_order_relaxed, memory_scope_work_group) # else # define ATOMIC_ADD_GLOBAL(A, B) atomic_add(A, B) # endif # elif (2 < ATOMIC_PROTOTYPES) && defined(TF) # undef ATOMIC_ADD_GLOBAL # define ATOMIC_ADD_GLOBAL(A, B) \ __opencl_atomic_fetch_add((GLOBAL_VOLATILE(TF)*)A, B, memory_order_relaxed, memory_scope_work_group) # else # if defined(TF) && (!defined(ATOMIC_PROTOTYPES) || 1 < ATOMIC_PROTOTYPES) __attribute__((overloadable)) T atomic_fetch_add_explicit(GLOBAL_VOLATILE(TF) *, T, memory_order, memory_scope); # else __attribute__((overloadable)) T atomic_add(GLOBAL_VOLATILE(T) *, T); # endif # endif #endif #define ACCUMULATE(A, B) ATOMIC_ADD_GLOBAL(A, B) #if !defined(cl_intel_global_float_atomics) || (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) # if defined(ATOMIC32_ADD64) __attribute__((always_inline)) inline void atomic32_add64_global(GLOBAL_VOLATILE(double) * dst, double inc) { *dst += inc; /* TODO */ } # endif #endif #if !defined(cl_intel_global_float_atomics) || (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) # if defined(CMPXCHG) __attribute__((always_inline)) inline void atomic_add_global_cmpxchg(GLOBAL_VOLATILE(T) * dst, T inc) { # if !defined(ATOMIC32_ADD64) union { T f; TA a; } exp_val, try_val, cur_val = {.f = *dst}; do { exp_val.a = cur_val.a; try_val.f = exp_val.f + inc; # if defined(TA2) if (0 == atomic_compare_exchange_weak_explicit((GLOBAL_VOLATILE(TA2)*)dst, &cur_val.a, try_val.a, memory_order_relaxed, memory_order_relaxed, memory_scope_work_group)) continue; # else cur_val.a = CMPXCHG((GLOBAL_VOLATILE(TA)*)dst, exp_val.a, try_val.a); # endif } while (cur_val.a != exp_val.a); # else atomic32_add64_global(dst, inc); # endif } # endif #endif #if !defined(cl_intel_global_float_atomics) || (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) # if defined(ATOMIC_ADD2_GLOBAL) && (1 == TAN /*c_dbcsr_acc_opencl_atomic_fp_32*/) __attribute__((always_inline)) inline void atomic_add_global_cmpxchg2(GLOBAL_VOLATILE(float) * dst, float2 inc) { union { float2 f; long a; } exp_val, try_val, cur_val = {.f = (float2)(dst[0], dst[1])}; do { exp_val.a = cur_val.a; try_val.f = exp_val.f + inc; # if defined(TA2) if (0 == atomic_compare_exchange_weak_explicit((GLOBAL_VOLATILE(atomic_long)*)dst, &cur_val.a, try_val.a, memory_order_relaxed, memory_order_relaxed, memory_scope_work_group)) continue; # else cur_val.a = atom_cmpxchg((GLOBAL_VOLATILE(long)*)dst, exp_val.a, try_val.a); # endif } while (cur_val.a != exp_val.a); } # endif #endif #if !defined(cl_intel_global_float_atomics) || (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) # if defined(XCHG) || (defined(__NV_CL_C_VERSION) && !defined(CMPXCHG) && !defined(ATOMIC_PROTOTYPES)) __attribute__((always_inline)) inline void atomic_add_global_xchg(GLOBAL_VOLATILE(T) * dst, T inc) { # if !defined(ATOMIC32_ADD64) # if (defined(__NV_CL_C_VERSION) && !defined(XCHG)) && (1 == TAN /*c_dbcsr_acc_opencl_atomic_fp_32*/) asm("{ .reg .f32 t; atom.global.add.f32 t, [%0], %1; }" ::"l"(dst), "f"(inc)); # elif (defined(__NV_CL_C_VERSION) && !defined(XCHG)) && (2 == TAN /*c_dbcsr_acc_opencl_atomic_fp_64*/) asm("{ .reg .f64 t; atom.global.add.f64 t, [%0], %1; }" ::"l"(dst), "d"(inc)); # else union { T f; TA a; } exp_val = {.f = inc}, try_val, cur_val = {/*.f = ZERO*/ .a = 0}; do { # if defined(TA2) try_val.a = atomic_exchange_explicit((GLOBAL_VOLATILE(TA2)*)dst, cur_val.a, memory_order_relaxed, memory_scope_work_group); # else try_val.a = XCHG((GLOBAL_VOLATILE(TA)*)dst, cur_val.a); # endif try_val.f += exp_val.f; # if defined(TA2) exp_val.a = atomic_exchange_explicit((GLOBAL_VOLATILE(TA2)*)dst, try_val.a, memory_order_relaxed, memory_scope_work_group); # else exp_val.a = XCHG((GLOBAL_VOLATILE(TA)*)dst, try_val.a); # endif } while (cur_val.a != exp_val.a); # endif # else atomic32_add64_global(dst, inc); # endif } # endif #endif #endif /*OPENCL_ATOMICS_H*/ dbcsr-2.8.0/src/acc/opencl/common/opencl_common.h000066400000000000000000000041321472627742600217250ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef OPENCL_COMMON_H #define OPENCL_COMMON_H #if !defined(ACC_OPENCL_C_VERSION) # define ACC_OPENCL_C_VERSION __OPENCL_C_VERSION__ #endif #if !defined(ACC_OPENCL_VERSION) # define ACC_OPENCL_VERSION __OPENCL_VERSION__ #endif #if (200 /*CL_VERSION_2_0*/ <= ACC_OPENCL_C_VERSION) || defined(__NV_CL_C_VERSION) # define UNROLL_FORCE(N) __attribute__((opencl_unroll_hint(N))) # define UNROLL_AUTO __attribute__((opencl_unroll_hint)) #else # define UNROLL_FORCE(N) # define UNROLL_AUTO #endif #if !defined(LU) || (-1 == LU) # define UNROLL_OUTER(N) # define UNROLL(N) #else /* (-2) full, (-1) no hints, (0) inner, (1) outer-dehint, (2) block-m */ # if (1 <= LU) /* outer-dehint */ # define UNROLL_OUTER(N) UNROLL_FORCE(1) # elif (-1 > LU) /* full */ # define UNROLL_OUTER(N) UNROLL_FORCE(N) # else /* inner */ # define UNROLL_OUTER(N) # endif # define UNROLL(N) UNROLL_FORCE(N) #endif #if !defined(MIN) # define MIN(A, B) ((A) < (B) ? (A) : (B)) #endif #if !defined(MAX) # define MAX(A, B) ((A) < (B) ? (B) : (A)) #endif #if !defined(MAD) # define MAD fma #endif #define DIVUP(A, B) (((A) + (B) - 1) / (B)) #define NUP(N, UP) (DIVUP(N, UP) * (UP)) #define BLR(N, BN) (NUP(N, BN) - (N)) #define IDX(I, J, M, N) ((int)(I) * (N) + (J)) #define IDT(I, J, M, N) IDX(J, I, N, M) #endif /*OPENCL_COMMON_H*/ dbcsr-2.8.0/src/acc/opencl/smm/000077500000000000000000000000001472627742600162305ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/opencl/smm/CMakeLists.txt000066400000000000000000000030601472627742600207670ustar00rootroot00000000000000set(LIBSMM_ACC_KERNELS_INC ${CMAKE_CURRENT_SOURCE_DIR}/opencl_kernels.h) set(SMM_ACC_SCRIPT ${CMAKE_CURRENT_SOURCE_DIR}/../acc_opencl.sh) set(SMM_ACC_COMMON ../common/opencl_atomics.h ../common/opencl_common.h) set(SMM_ACC_KERNELS kernels/multiply.cl kernels/transpose.cl) list(TRANSFORM SMM_ACC_KERNELS PREPEND ${CMAKE_CURRENT_SOURCE_DIR}/) set(SMM_ACC_PARAMS_WITHGPU ${CMAKE_CURRENT_SOURCE_DIR}/params/tune_multiply_${WITH_GPU}.csv) set(SMM_ACC_PARAMS_CUSTOM ${CMAKE_CURRENT_SOURCE_DIR}/tune_multiply.csv) if (EXISTS ${SMM_ACC_PARAMS_WITHGPU}) set(SMM_ACC_SCRIPT_MSG "ACC/LIBSMM OpenCL: using parameters for ${WITH_GPU}") set(SMM_ACC_PARAMS ${SMM_ACC_PARAMS_WITHGPU}) elseif (WITH_GPU MATCHES "none") set(SMM_ACC_SCRIPT_MSG "ACC/LIBSMM OpenCL: no tuned parameters used") set(SMM_ACC_SCRIPT_ARGS -p \"\") elseif (EXISTS ${SMM_ACC_PARAMS_CUSTOM}) set(SMM_ACC_SCRIPT_MSG "ACC/LIBSMM OpenCL: using custom parameters") set(SMM_ACC_PARAMS ${SMM_ACC_PARAMS_CUSTOM}) else () set(SMM_ACC_SCRIPT_MSG "ACC/LIBSMM OpenCL: using all tuned parameters") endif () message(STATUS ${SMM_ACC_SCRIPT_MSG}) add_custom_target( parameters # ALL COMMAND ${SMM_ACC_SCRIPT} ${SMM_ACC_SCRIPT_ARGS} ${SMM_ACC_KERNELS} ${SMM_ACC_PARAMS} ${LIBSMM_ACC_KERNELS_INC} DEPENDS ${SMM_ACC_SCRIPT} ${SMM_ACC_KERNELS} ${SMM_ACC_COMMON} BYPRODUCTS ${LIBSMM_ACC_KERNELS_INC} COMMENT ${SMM_ACC_SCRIPT_MSG}) add_dependencies(dbcsr parameters) target_include_directories(dbcsr PRIVATE ${CMAKE_CURRENT_BINARY_DIR} ${CMAKE_CURRENT_SOURCE_DIR}) dbcsr-2.8.0/src/acc/opencl/smm/PACKAGE000066400000000000000000000002051472627742600172030ustar00rootroot00000000000000{ "description": "OpenCL-accelerated library for small matrix multiplications", "archive": "libdbcsr", "requires": ["..", "../.."] } dbcsr-2.8.0/src/acc/opencl/smm/README-autotune.md000066400000000000000000000126571472627742600213640ustar00rootroot00000000000000# Auto Tuning Auto tuning code for performance is a practical way to find the "best" setting for parameterized code (e.g., GPU kernels). Introducing effective parameters is a prerequisite, and exploring the (potentially) high-dimensional parameter space in an efficient way is an art. It is desirable to have reasonable defaults even without auto-tuning the parameters. It would be even better to avoid auto-tuning if best performance was possible right away. For the OpenCL based LIBSMM, a variety of parameters are explored using [OpenTuner](http://opentuner.org/). The script [tune_multiply.py](https://github.com/cp2k/dbcsr/blob/develop/src/acc/opencl/smm/tune_multiply.py) (or tune_multiply.sh) leverages the `acc_bench_smm` by parsing console output (timing, data type, etc.). This way, the tuning is implemented without being intermingled with the subject being tuned. The "communication" between the tuner and the executable is solely based on environment variables. **NOTE**: If `tune_multiply.py` (or `tune_multiply.sh`) is called with an environment variable already set, the respective parameter (e.g., `OPENCL_LIBSMM_SMM_BM` or `OPENCL_LIBSMM_SMM_BN`) is considered fixed (and not tuned automatically). This way, the parameter space is reduced in size and effort can be directed more intensely towards the remaining parameters. To toggle the benchmarks between tuning single precision (SP) and double precision (DP), `make ELEM_TYPE=float` can be used when building the benchmark drivers (`ELEM_TYPE` can be also directly edited in [acc_bench_smm.c](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc_bench_smm.c#L26)). Auto-tuned parameters for SP and DP can be embedded into the same final application and are considered correctly at runtime. To build the benchmarks in double precision (`ELEM_TYPE=double` is default): ```bash cd src/acc/opencl make ``` To build the benchmarks in single precision (SP): ```bash cd src/acc/opencl make ELEM_TYPE=float ``` To auto-tune, please install the Python `wheel` and `opentuner` packages: ```bash cd src/acc/opencl/smm pip install -r requirements.txt ``` The OpenTuner script supports several command line arguments (`tune_multiply.py --help`). For example, `--stop-after=300` can be of interest to finish in five minutes (without limit, OpenTuner decides when the auto-tuning process is finished). A single kernel can be selected by M, N, and K parameters (GEMM), e.g., `M=15`, `N=5`, and `K=7`: ```bash ./tune_multiply.py 13x5x7 ``` **NOTE**: If multiple different kernels are tuned using `tune_multiply.py`, it is advisable to delete the `opentuner.db` directory prior to tuning a different kernel since otherwise auto-tuning is potentially (mis-)guided by information which was collected for a different kernel (`tune_multiply.sh` does this automatically). The OpenTuner script implements multiple objectives ("cost"), primarily "accuracy" (maximized) and a secondary objective "size" (minimized). The former represents the achieved performance (GFLOPS/s) while the latter represents an artificial kernel requirement (just to prefer one parameter set over another in case of similar performance). The console output looks like ("accuracy" denotes performance in GFLOPS/s): ```text [ 15s] INFO opentuner.search.plugin.DisplayPlugin: tests=8, best {'BS': 32, 'BM': 6, 'BN': 1}, cost accuracy=28.80000000, size=1.0, found by UniformGreedyMutation [ 27s] INFO opentuner.search.plugin.DisplayPlugin: tests=19, best {'BS': 48, 'BM': 8, 'BN': 1}, cost accuracy=32.20000000, size=1.0, found by UniformGreedyMutation [ 40s] INFO opentuner.search.plugin.DisplayPlugin: tests=31, best {'BS': 48, 'BM': 8, 'BN': 1}, cost accuracy=32.20000000, size=1.0, found by UniformGreedyMutation [ 54s] INFO opentuner.search.plugin.DisplayPlugin: tests=43, best {'BS': 48, 'BM': 8, 'BN': 1}, cost accuracy=32.20000000, size=1.0, found by UniformGreedyMutation [ 67s] INFO opentuner.search.plugin.DisplayPlugin: tests=53, best {'BS': 48, 'BM': 8, 'BN': 1}, cost accuracy=32.20000000, size=1.0, found by UniformGreedyMutation ``` The script finally writes a JSON-file with a filename like `tune_multiply-float-12x12x12-s15-60gflops.json` which is encoding the benchmark ("multiply"), the precision ("float"), the kernel ("12x12x12"), the number of bits necessary to represent the size of the problem, i.e., log2 of the problem-size ("s15"), and the achieved performance ("60gflops"). The script handles SIGINT (like Ctrl-C), and output is still written despite of abnormally terminating (can be abused to tune interactively). Tuning starts from an internal default that is supposed to match LIBSMM's internal default parameters. However, tuning can be (re-)started with specific parameters (e.g., `-bs 64`, `-bm 13`, `-bn 1` for `OPENCL_LIBSMM_SMM_BS`, `OPENCL_LIBSMM_SMM_BM`, and `OPENCL_LIBSMM_SMM_BN` respectively), or partially fixed for a subset of parameters. **NOTE**: The `acc_bench_smm` executable is potentially started many times when auto-tuning parameters, therefore it is advisable to keep the state of the GPU driver stack persistent (if the setup would otherwise unload the driver configuration), e.g., `nvidia-smi -pm ENABLED`. This can happen in cases where the GPU is only for compute and not used for graphics (no X-Window system, e.g., in case of a "headless" system). Time needed for tuning parameters is not only impacted by accessing and readying the device, but also by the time needed to compile a kernel at runtime aka Just-In-Time (JIT). dbcsr-2.8.0/src/acc/opencl/smm/README-bulktune.md000066400000000000000000000134121472627742600213370ustar00rootroot00000000000000# Optimized Kernels Optimized kernel parameters are stored in JSON-files and are automatically summarized into a CSV-file. Further and beyond auto-tuning kernels, [tune_multiply.py](https://github.com/cp2k/dbcsr/blob/develop/src/acc/opencl/smm/tune_multiply.py) can be used to perform basic operations on collected data: explicitly merging all JSON-files into a CSV-file (`tune_multiply.py -m`), and updating the device name in all JSON-files according to current driver version (`tune_multiply.py -u`). Collected or auto-tuned parameters achieved with single precision (SP), double precision (DP), or from different devices can be safely combined. Practically, `acc_opencl.sh` transforms the CSV-file into source code compiled into the final binary, which is independent of `OPENCL_LIBSMM_SMM_PARAMS` accepting a CSV-file (path/filename). However, `acc_opencl.sh` currently limits the origin of parameters to a single device. Care must still be taken to not summarize unrelated results, e.g., after (major) source code changes. The CSV-file is automatically incorporated into LIBSMM by the next clean (re-)build. The format of the CSV-file is assumed to contain column names in the first row (header). Different problem sizes (like "s15"; see above) are not represented individually, but are instead collected into a maximum value. In turn, this means tuning for a non-default problem-size must be manually kept pure since the result achieved with a larger problem may dominate (maximum value). ```bash cd src/acc/opencl make realclean make ``` This way auto-tuned kernels just work and can be of course exercised using the afore mentioned benchmark: ```bash cd src/acc ./acc_bench_smm 5 30000 13 5 7 ``` Tuned parameters can be also disabled at runtime like: ```bash cd src/acc OPENCL_LIBSMM_SMM_PARAMS=0 ./acc_bench_smm 5 30000 13 5 7 ``` By supplying a CSV-file at runtime, embedded parameters and defaults are overriden, and given parameters are applied even if the current device is different from what would match the given parameters: ```bash cd src/acc OPENCL_LIBSMM_SMM_PARAMS=opencl/smm/tune_multiply.csv ./acc_bench_smm 5 30000 13 5 7 ``` To tune multiple kernels in a convenient fashion, a triplet specification can be supplied to the [tune_multiply.sh](https://github.com/cp2k/dbcsr/blob/develop/src/acc/opencl/smm/tune_multiply.sh) wrapper script. This script estimates the total runtime for auto-tuning kernels, cleans up intermediate results (`opentuner.db`), allows to specify triplets, and splits work to auto-tune in parallel. Triplets are used to conveniently describe multiple kernels. A triplet specification consists of comma-separated groups of (M,N,K)-extents, i.e., matrix shapes according to GEMM. For example: ```text 4 10 15, 6 7 8, 23 ``` This triplet specification expands to 55 kernels using the Cartesian product within each group and concatenating the result of such expanded groups followed by removing duplicate triplets. Further, the wrapper script allows to limit the time spent for tuning a single kernel and to partition the number of kernels to be tuned, e.g., among a cluster of eight systems (below the first partition out of eight would be processed with five minutes per kernel and about 35 minutes in total per partition). ```bash cd src/acc/opencl/smm ./tune_multiply.sh -t 300 -j 8 -i 1 4 10 15, 6 7 8, 23 ``` The script `tune_multiply.sh` is tuning 1266 kernels by default (`./tune_multiply.sh -t 300 -j 8 -i 1` takes approximately 13 hours per part). If the process is interrupted earlier (per SIGINT or Ctrl-C), the execution terminates for all requested kernels (triplet specification) unless `--continue` is given (or `-c`, or an environment variable `CONTINUE=1`). For convenience, it is possible to "update" an existing set of JSON-files (path can be given with `-p`), i.e., to parse the (M,N,K)-triplet denoted by the JSON filename and to re-tune with an almost unconstrained tuning-level (`-a 1` by default) as well as a limited duration (160 seconds per kernel by default). ```bash cd src/acc/opencl make realclean echo "Rebuild and embed smm/params/tune_multiply_P100.csv" make WITH_GPU=P100 echo "Retune original parameters" smm/tune_multiply.sh -p smm/params/p100 -u echo "Override original parameters" cp tune_multiply.csv smm/params/tune_multiply_P100.csv ``` Tuning kernels further is only sensible if the previously tuned parameters are embedded into the binary (such that the process does not start from scratch). Retuned parameters are captured with JSON-files as usual. # Advanced Tuning To utilize multiple devices per system and to accelerate tuning kernels, `tune_multiply.py` comes with built-in support for running under MPI (SPMD execution model). The basic assumption is to spawn one process per device usually with different kernels tuned per device (SPMD). Of course, tuning the same kernels in parallel on multiple devices is possible but it is a waste of resources. Tuning on multiple devices per system can be also more realistic given the common power budget of all devices and less room for an increased operating frequency per device (Turbo clock speed). For example, a single dual-socket system with two PVC cards (modules) per socket exposes eight GPU devices (two GPU stacks or tiles per card). Then 350 kernels can be tuned in less than 2 1/2 hours with a duration of 200 seconds for tuning each kernel. ```bash MAXTIME=200 NPARTS=8 UPDATE=1 JSONDIR=params/pvc mpirun \ ./tune_multiply.sh -i 1 : \ ./tune_multiply.sh -i 2 : \ ./tune_multiply.sh -i 3 : \ ./tune_multiply.sh -i 4 : \ ./tune_multiply.sh -i 5 : \ ./tune_multiply.sh -i 6 : \ ./tune_multiply.sh -i 7 : \ ./tune_multiply.sh -i 8 \ >out.log 2>&1 ``` **NOTE**: The above shown example prefers environment variables over command-line options that would be common to the eight launches of `tune_multiply.sh`. dbcsr-2.8.0/src/acc/opencl/smm/README.md000066400000000000000000000067531472627742600175220ustar00rootroot00000000000000# LIBSMM The LIBSMM library implements the [ACC LIBSMM interface](https://github.com/cp2k/dbcsr/blob/develop/src/acc/acc_libsmm.h), and depends on the [OpenCL backend](https://github.com/cp2k/dbcsr/blob/develop/src/acc/opencl/README.md). Compile-time settings are (implicitly) documented and can be adjusted by editing [opencl_libsmm.h](https://github.com/cp2k/dbcsr/blob/develop/src/acc/opencl/smm/opencl_libsmm.h), e.g., `OPENCL_LIBSMM_VALIDATE` is disabled by default but can be enabled for debug purpose. The `OPENCL_LIBSMM_VALIDATE` compile-time setting enables side-by-side validation of matrix transpose and multiply operations between device and host. For example, running DBCSR's unit tests with `OPENCL_LIBSMM_VALIDATE` enabled produces console output that allows to pin-point a kernel which misses validation. Runtime settings are made by the means of environment variables. The OpenCL backend provides `acc_getenv.sh` to list all occurrences of `getenv` categorized into "OpenCL Backend environment variables" and "OpenCL LIBSMM environment variables". There are two categories for the two domains in LIBSMM, i.e., matrix transpose (`OPENCL_LIBSMM_TRANS_*`) and matrix multiplication (`OPENCL_LIBSMM_SMM_*`). For transposing matrices, the settings are: * `OPENCL_LIBSMM_TRANS_BUILDOPTS`: character string with build options (compile and link) supplied to the OpenCL runtime compiler. * `OPENCL_LIBSMM_TRANS_INPLACE`: Boolean value (zero or non-zero integer) for in-place matrix transpose (no local memory needed). * `OPENCL_LIBSMM_TRANS_BM`: non-negative integer number (less/equal than the M-extent) denoting the blocksize in M-direction. The most common settings for multiplying matrices are: * `OPENCL_LIBSMM_SMM_BUILDOPTS`: character string with build options (compile and link) supplied to the OpenCL runtime compiler. * `OPENCL_LIBSMM_SMM_PARAMS`: Disable embedded/auto-tuned parameters (`0`), or load CSV-file (e.g., `path/to/tune_multiply.csv`). * `OPENCL_LIBSMM_SMM_BS`: non-negative integer number denoting the intra-kernel (mini-)batchsize mainly used to amortize atomic updates of data in global/main memory. The remainder with respect to the "stacksize" is handled by the kernel. * `OPENCL_LIBSMM_SMM_BM`: non-negative integer number (less/equal than the M-extent) denoting the blocksize in M-direction. * `OPENCL_LIBSMM_SMM_BN`: non-negative integer number (less/equal than the N-extent) denoting the blocksize in N-direction. * `OPENCL_LIBSMM_SMM_AP`: specifies access to array of parameters (batch or "stack"). * `OPENCL_LIBSMM_SMM_AA`: specifies access to array of A-matrices. * `OPENCL_LIBSMM_SMM_AB`: specifies access to array of B-matrices. * `OPENCL_LIBSMM_SMM_AC`: specifies access to array of C-matrices. The full list of tunable parameters and some explanation can be received with `smm/tune_multiply.py --help`, i.e., short description, default settings, and accepted values. **NOTE**: LIBSMM's tunable runtime settings can be non-smooth like producing distinct code-paths, e.g., `OPENCL_LIBSMM_SMM_BS=1` vs. `OPENCL_LIBSMM_SMM_BS=2`. # Auto Tuning To tune and optimize a kernel and generating kernel parameters, please refer to the [Auto Tuning](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/3-libsmm_ocl/1-autotune.html) guide. To update or retune an entire set of kernels (optimized parameters), please refer to the [Bulk Tuning](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/3-libsmm_ocl/2-bulktune.html) guide. dbcsr-2.8.0/src/acc/opencl/smm/kernels/000077500000000000000000000000001472627742600176735ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/opencl/smm/kernels/multiply.cl000066400000000000000000000426241472627742600221020ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #include "../../common/opencl_atomics.h" #if !defined(AL) || (SM != SN) || (SM != BM) || (SN != SK) || (1 == BS) # define ADX(M, K) adata[IDT(M, K, SM, SK) + a0] /* transposed */ # define BDX(K, N) bdata[IDX(K, N, SK, SN) + b0] /* linear */ # define CDX(M, N) cdata[IDT(M, N, SM, SN) + c0] /* transposed */ #else # define ADX(M, K) adata[IDX(M, K, SM, SK) + a0] /* linear */ # define BDX(K, N) bdata[IDT(K, N, SK, SN) + b0] /* transposed */ # define CDX(M, N) cdata[IDX(M, N, SM, SN) + c0] /* linear */ #endif #if defined(SLM_A) # if (1 != BK || BM < SM || 1 != BN) # define AMK(M, K) amk[M][K] # else # define AMK(M, K) amk[M] # endif #elif defined(REG_A) # if (1 != BK) # define AMK(M, K) amk[K] # else # define AMK(M, K) amk[M] # endif #else # define AMK(M, K) ADX(M, K) #endif #if defined(SLM_B) # define BNK(N, K) bnk[N][K] #elif defined(REG_B) # if (BM < SM && 1 != BN) # define BNK(N, K) bnk[N][K] # else # define BNK(N, K) bnk[K] # endif #else # define BNK(N, K) BDX(K, N) #endif #if (1 < BS) && (defined(SLM_C) || (BM < SM && 1 != BN)) # define CNM(N, M) cnm[N][M] #else # define CNM(N, M) cnm[M] #endif #if !defined(SINT) /* covers matrix shape */ # define SINT signed char #endif #if defined(SLM_P) && (1 < BS) # define IDXBASE 0 #else # define IDXBASE 1 #endif #if !defined(REPEAT) # define REPEAT 1 #endif #define NBM DIVUP(SM, BM) #define NBN DIVUP(SN, BN) #define WRK (NBM * NBN) #define UM (SM / BK) #define VM (SM % UM) __attribute__((reqd_work_group_size(SWG, 1, 1))) #if (0 < SGS) __attribute__((intel_reqd_sub_group_size(SGS))) #endif kernel void FN(global T* restrict cdata, GLOBAL const T* restrict adata, GLOBAL const T* restrict bdata, #if (1 < BS) GLOBAL const int* restrict param_stack, int stack_size, int bs) { const int gid = get_group_id(0), idx = get_local_id(0); #else GLOBAL const int* restrict param_stack) { const int gid = get_group_id(0), idx = get_local_id(0), bs = 1; #endif /* indexes given by param_stack are one-based (Fortran) */ GLOBAL const int* restrict pbase = param_stack + gid * (3 * bs); #if defined(SLM_P) && (1 < BS) local int params[3 * BS]; /* bs <= BS */ #else GLOBAL const int* restrict params = pbase; #endif #if defined(SLM_A) # if (1 != BK || BM < SM || 1 != BN) local T amk[SM][SK + SLM_A - 1]; # else local T amk[SM]; # endif #elif defined(REG_A) && (1 != BK) T amk[SK]; #endif #if defined(SLM_B) local T bnk[SN][SK + SLM_B - 1]; /* tile */ #endif #if (BM < SM || 1 != BN) # if defined(REG_A) && !defined(SLM_A) && (1 == BK) T amk[BM]; # endif # if defined(REG_B) && !defined(SLM_B) # if (1 != BN) T bnk[BN][SK]; /* rows */ # else T bnk[SK]; /* row */ # endif # endif # if !defined(SLM_C) && (1 < BS) # if (1 != BN) T cnm[BN][BM]; /* general tile */ # else T cnm[BM]; /* column-block */ # endif # endif const int m0 = (idx / NBN) * BM, n0 = (idx % NBN) * BN; #else # if defined(REG_A) && !defined(SLM_A) && (1 == BK) T amk[SM]; # endif # if defined(REG_B) && !defined(SLM_B) T bnk[SK]; /* row */ # endif # if !defined(SLM_C) && (1 < BS) T cnm[SM]; /* column */ # endif #endif #if defined(TRACK_B) && (1 < BS) && defined(REG_B) && !defined(SLM_B) int b1 = -1; #endif #if (1 < BS) /* intra-kernel mini-batch of SMMs */ const int batchsize = min(bs, stack_size - bs * gid); int c0; # if defined(SLM_C) local T cnm[SN][SM + SLM_C - 1]; /* tile in SLM */ for (SINT n = (SINT)idx; n < SN; n += SWG) { UNROLL_FORCE(SM) for (SINT m = 0; m < SM; ++m) cnm[n][m] = ZERO; } # elif (BM < SM || 1 != BN) # if (1 != BN) UNROLL(BN) for (SINT bn = 0; bn < BN; ++bn) # endif { UNROLL_FORCE(BM) for (SINT bm = 0; bm < BM; ++bm) CNM(bn, bm) = ZERO; } # else UNROLL_FORCE(SM) for (SINT m = 0; m < SM; ++m) cnm[m] = ZERO; # endif # if defined(SLM_P) UNROLL_FORCE(3 * BS) for (int i = idx; i < (3 * batchsize); i += SWG) params[i] = pbase[i] - 1; # endif # if defined(BARRIER) && (MAX(1, SGS) < SWG) && (defined(SLM_C) || defined(SLM_P)) BARRIER(CLK_LOCAL_MEM_FENCE); # endif # if (WRK < SWG) if (WRK <= idx) return; /* WRK <= idx */ # endif c0 = params[2] - IDXBASE; # if defined(BSC) && (1 != BK) && (1 != UM) UNROLL_OUTER(REPEAT * BS) # else UNROLL_FORCE(1) # endif # if (1 < REPEAT) for (int item = 0; item < (REPEAT * batchsize); ++item) { const int i = item % batchsize; # else for (int item = 0; item < (REPEAT * batchsize); ++item) { const int i = item; # endif const int a0 = params[3 * i] - IDXBASE, b0 = params[3 * i + 1] - IDXBASE; const int c1 = ((i + 1) < batchsize ? (params[3 * i + 5] - IDXBASE) : -1); #else # if (WRK < SWG) if (WRK > idx) /* WRK > idx */ # endif { const int a0 = params[0] - IDXBASE, b0 = params[1] - IDXBASE, c0 = params[2] - IDXBASE; #endif #if defined(SLM_A) && (1 != BK || BM < SM || 1 != BN) { /* copy or transpose A-matrix into SLM */ int m = idx; # if (WRK != SM) for (; m < SM; m += WRK) # endif { UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) amk[m][k] = ADX(m, k); } } #endif #if defined(SLM_B) { /* copy or transpose B-matrix into SLM */ int n = idx; # if (WRK != SN) for (; n < SN; n += WRK) # endif { UNROLL(SK) for (SINT k = 0; k < SK; ++k) bnk[n][k] = BDX(k, n); } } #elif defined(REG_B) # if defined(TRACK_B) && (1 < BS) if (b0 != b1) { b1 = b0; # else { /* copy or transpose B-matrix into registers */ # endif UNROLL(SK) for (SINT k = 0; k < SK; ++k) { # if (BM < SM || 1 != BN) SINT bn = 0; # if (1 != BN) UNROLL_FORCE(BN) for (; bn < BN; ++bn) # endif { # if (SN % BN) const int n = min(bn + n0, SN - 1); # else const int n = bn + n0; # endif BNK(bn, k) = BDX(k, n); } # else bnk[k] = BDX(k, idx); # endif } } #endif #if defined(BARRIER) && (MAX(1, SGS) < SWG) && (defined(SLM_B) || ((1 != BK || BM < SM || 1 != BN) && defined(SLM_A))) /* finish transpose/copy */ BARRIER(CLK_LOCAL_MEM_FENCE); #endif #if (BM < SM || 1 != BN) { /* calculate result-tile using general tiles */ # if defined(REG_A) && !defined(SLM_A) && (1 != BK) # if (1 == BS) T cnm[BN]; /* row */ UNROLL_FORCE(BN) for (SINT n = 0; n < BN; ++n) cnm[n] = ZERO; # endif UNROLL(BM) # if (SM % BM) for (SINT bm = 0, m = m0; bm < BM && m < SM; m = ++bm + m0) # else for (SINT bm = 0, m = m0; bm < BM; m = ++bm + m0) # endif { /* general BK, A in registers */ SINT bn = 0; UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) amk[k] = ADX(m, k); # if (1 != BN) UNROLL(BN) for (; bn < BN; ++bn) # endif { # if (SN % BN) || (defined(SLM_C) && (1 < BS)) || !defined(REG_B) const int n = bn + n0; # endif # if (SN % BN) if (n < SN) /* n < SN */ # endif { # if defined(SLM_C) && (1 < BS) const int mc = m, nc = n; # elif (1 < BS) const int mc = bm, nc = bn; # else const int mc = bn, nc = idx; # endif UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) { CNM(nc, mc) = MAD(AMK(m, k), # if defined(REG_B) BNK(bn, k), # else BNK(n, k), # endif CNM(nc, mc)); } } } # if (1 == BS) bn = 0; # if (1 != BN) UNROLL(BN) for (; bn < BN; ++bn) # endif { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, bn)) # endif { ACCUMULATE(&CDX(m, bn + n0), CNM(idx, bn)); CNM(idx, bn) = ZERO; /* reset */ } } # endif } # elif (1 == BK) # if (1 == BS) T cnm[BM]; /* column-block */ UNROLL_FORCE(BM) for (SINT m = 0; m < BM; ++m) cnm[m] = ZERO; # endif UNROLL(SK) for (SINT k = 0; k < SK; ++k) { # if (SN % BN) || !defined(REG_B) || (defined(SLM_C) && (1 < BS)) || (1 == BS) || (1 != BN) SINT bn = 0; # endif # if defined(REG_A) && !defined(SLM_A) UNROLL_FORCE(BM) for (SINT bm = 0; bm < BM; ++bm) amk[bm] = ADX(bm + m0, k); # endif # if (1 != BN) UNROLL(BN) for (; bn < BN; ++bn) # endif { /* BK=1 */ # if (SN % BN) || !defined(REG_B) || (defined(SLM_C) && (1 < BS)) || (1 == BS) const int n = bn + n0; # endif # if (SN % BN) if (n < SN) /* n < SN */ # endif { # if defined(REG_B) const T b = BNK(bn, k); # else const T b = BNK(n, k); # endif UNROLL_FORCE(BM) # if (SM % BM) for (SINT bm = 0, m = m0; bm < BM && m < SM; m = ++bm + m0) # else for (SINT bm = 0, m = m0; bm < BM; m = ++bm + m0) # endif { # if defined(REG_A) && !defined(SLM_A) const T a = AMK(bm, k); # else const T a = AMK(m, k); # endif # if defined(SLM_C) && (1 < BS) CNM(n, m) = MAD(a, b, CNM(n, m)); # else CNM(bn, bm) = MAD(a, b, CNM(bn, bm)); # endif } # if (1 == BS) UNROLL(BM) for (SINT bm = 0; bm < BM; ++bm) { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, bm)) # endif { ACCUMULATE(&CDX(bm + m0, n), CNM(idx, bm)); CNM(idx, bm) = ZERO; /* reset */ } } # endif } } } # else /* general BK */ SINT bn = 0; # if (1 != BN) UNROLL(BN) for (; bn < BN; ++bn) # endif { # if (SN % BN) || !defined(REG_B) || (defined(SLM_C) && (1 < BS)) || (1 == BS) const int n = bn + n0; # endif # if (SN % BN) if (n < SN) /* n < SN */ # endif { /* general BK */ # if (1 == BS) T cnm[BM]; /* column-block */ UNROLL_FORCE(BM) for (SINT m = 0; m < BM; ++m) cnm[m] = ZERO; # endif UNROLL(BM) # if (SM % BM) for (SINT bm = 0, m = m0; bm < BM && m < SM; m = ++bm + m0) # else for (SINT bm = 0, m = m0; bm < BM; m = ++bm + m0) # endif { # if defined(SLM_C) && (1 < BS) # if (1 < BS) && (defined(SLM_C) || (BM < SM && 1 != BN)) const int mc = m, nc = n; # else const int mc = m; # endif # else # if (1 < BS) && (defined(SLM_C) || (BM < SM && 1 != BN)) const int mc = bm, nc = bn; # else const int mc = bm; # endif # endif # if defined(REG_B) const int nb = bn; # else const int nb = n; # endif UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) CNM(nc, mc) = MAD(AMK(m, k), BNK(nb, k), CNM(nc, mc)); } # if (1 == BS) UNROLL(BM) for (SINT bm = 0; bm < BM; ++bm) { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, bm)) # endif { ACCUMULATE(&CDX(bm + m0, n), CNM(idx, bm)); CNM(idx, bm) = ZERO; /* reset */ } } # endif } } # endif } #else /* BM == SM && 1 == BN */ { /* calculate result-tile using columns */ # if (1 == BS) T cnm[UM]; /* column-block */ UNROLL_FORCE(UM) for (SINT m = 0; m < UM; ++m) cnm[m] = ZERO; # endif # if (1 == BK) UNROLL_OUTER(SK) for (SINT k = 0; k < SK; ++k) { const T b = BNK(idx, k); # if defined(SLM_A) # if (WRK != SM) for (SINT m = (SINT)idx; m < SM; m += WRK) amk[m] = ADX(m, k); # else amk[idx] = ADX(idx, k); # endif # elif defined(REG_A) UNROLL_FORCE(SM) for (SINT m = 0; m < SM; ++m) amk[m] = ADX(m, k); # endif # if defined(BARRIER) && (MAX(1, SGS) < SWG) && defined(SLM_A) BARRIER(CLK_LOCAL_MEM_FENCE); # endif # if defined(ACC_OPENCL_VERSION) && (200 /*2.0*/ <= ACC_OPENCL_VERSION) && (!defined(GPU) || (0 != GPU)) && !defined(SLM_A) && \ !defined(REG_A) && (WRK == SM) && (SM <= SGS || SM <= SWG) /* use ACC_OPENCL_VERSION rather than ACC_OPENCL_C_VERSION */ const T a = AMK(idx, k); UNROLL_FORCE(SM) for (SINT m = 0; m < SM; ++m) { # if (SM <= SGS) CNM(idx, m) = MAD(sub_group_broadcast(a, m), b, CNM(idx, m)); /* size of subgroup is sufficient */ # else CNM(idx, m) = MAD(work_group_broadcast(a, m), b, CNM(idx, m)); /* size of workgroup is sufficient */ # endif } # else UNROLL_FORCE(SM) for (SINT m = 0; m < SM; ++m) CNM(idx, m) = MAD(AMK(m, k), b, CNM(idx, m)); /* fallback */ # endif # if defined(BARRIER) && (MAX(1, SGS) < SWG) && defined(SLM_A) BARRIER(CLK_LOCAL_MEM_FENCE); # endif } # if (1 == BS) UNROLL(SM) for (SINT m = 0; m < SM; ++m) { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, m)) # endif { ACCUMULATE(&CDX(m, idx), CNM(idx, m)); CNM(idx, m) = ZERO; /* reset */ } } # endif # else SINT m = 0, u; # if (1 == UM) UNROLL_OUTER(SM) # endif for (; m < (SM - UM + 1); m += UM) { u = 0; # if (1 < UM) UNROLL(UM) for (; u < UM; ++u) # endif { const int um = u + m; # if (1 < BS) const int vm = um; # else const int vm = u; # endif # if defined(REG_A) && !defined(SLM_A) UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) amk[k] = ADX(um, k); # endif UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) { CNM(idx, vm) = MAD(AMK(um, k), BNK(idx, k), CNM(idx, vm)); } } # if (1 == BS) u = 0; # if (1 < UM) UNROLL(UM) for (; u < UM; ++u) # endif # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, u)) # endif { ACCUMULATE(&CDX(u + m, idx), CNM(idx, u)); CNM(idx, u) = ZERO; /* reset */ } # endif } # if (0 < VM) /* calculate remainder */ u = 0; # if (1 < VM) UNROLL(VM) for (; u < VM; ++u) # endif { const int um = u + m; # if (1 < BS) const int vm = um; # else const int vm = u; # endif # if defined(REG_A) && !defined(SLM_A) UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) amk[k] = ADX(um, k); # endif UNROLL_FORCE(SK) for (SINT k = 0; k < SK; ++k) { CNM(idx, vm) = MAD(AMK(um, k), BNK(idx, k), CNM(idx, vm)); } } # if (1 == BS) u = 0; # if (1 < VM) UNROLL(VM) for (; u < VM; ++u) # endif # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, u)) # endif { ACCUMULATE(&CDX(u + m, idx), CNM(idx, u)); CNM(idx, u) = ZERO; /* reset */ } # endif # endif # endif } #endif #if (1 < BS) # if defined(TRACK_C) if (c0 != c1) # endif # if (BM < SM || 1 != BN) { /* atomically commit C-tile to global memory */ SINT bn = 0; # if (1 != BN) UNROLL(BN) for (; bn < BN; ++bn) # endif { const int n = bn + n0; # if (SN % BN) if (n < SN) /* n < SN */ # endif { UNROLL_FORCE(BM) # if (SM % BM) for (SINT bm = 0, m = m0; bm < BM && m < SM; m = ++bm + m0) # else for (SINT bm = 0, m = m0; bm < BM; m = ++bm + m0) # endif { # if defined(SLM_C) # if (1 < BS) && (defined(SLM_C) || (BM < SM && 1 != BN)) const int mc = m, nc = n; # else const int mc = m; # endif # else # if (1 < BS) && (defined(SLM_C) || (BM < SM && 1 != BN)) const int mc = bm, nc = bn; # else const int mc = bm; # endif # endif # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(nc, mc)) # endif { ACCUMULATE(&CDX(m, n), CNM(nc, mc)); CNM(nc, mc) = ZERO; /* reset */ } } } } # else { /* atomically commit C-column to global memory */ SINT m = 0; # if defined(ATOMIC_ADD2_GLOBAL) for (; m < (SM - 1); m += 2) { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, m) && ZERO != CNM(idx, m + 1)) # endif { const float2 r2 = (float2)(CNM(idx, m), CNM(idx, m + 1)); ATOMIC_ADD2_GLOBAL(&CDX(m, idx), r2); CNM(idx, m) = CNM(idx, m + 1) = ZERO; /* reset */ } } # else UNROLL(SM) # endif # if !defined(ATOMIC_ADD2_GLOBAL) || (SM & 1) for (; m < SM; ++m) { # if defined(ATOMIC_INC_NZ) if (ZERO != CNM(idx, m)) # endif { ACCUMULATE(&CDX(m, idx), CNM(idx, m)); CNM(idx, m) = ZERO; /* reset */ } } # endif # endif /* next iteration */ c0 = c1; } #endif #if defined(BARRIER) && (MAX(1, SGS) < SWG) && defined(SLM_A) && (BM <= SM || 1 != BN || 1 != BK) BARRIER(CLK_LOCAL_MEM_FENCE); #endif } } dbcsr-2.8.0/src/acc/opencl/smm/kernels/transpose.cl000066400000000000000000000047741472627742600222450ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ __attribute__((reqd_work_group_size(SWG, 1, 1))) kernel void FN( int trs_offset, GLOBAL const int* restrict trs_stack, global T* restrict matrix) { /* offset in the transpose-stack that this block ID should handle */ const int offset = trs_stack[trs_offset + get_group_id(0)]; /* matrix according to the index (transpose-stack) */ global T* const restrict mat = matrix + offset; const int idx = get_local_id(0); #if (SM != SN) || (0 == INPLACE) /* local memory buffer */ local T buf[SM][SN]; #endif #if (SWG == SM) const int m = idx; # if (SM != SN) || (0 == INPLACE) /* copy matrix elements into local buffer */ for (int n = 0; n < SN; ++n) buf[m][n] = mat[SM * n + m]; barrier(CLK_LOCAL_MEM_FENCE); /* overwrite matrix elements (gather) */ for (int n = 0; n < SN; ++n) mat[SN * m + n] = buf[m][n]; # else for (int n = 0; n < m; ++n) { const int i = SM * n + m; const int j = SN * m + n; const T tmp = mat[i]; mat[i] = mat[j]; mat[j] = tmp; } # endif #else T prv[SN]; /* private buffer */ # if (SM != SN) || (0 == INPLACE) /* copy matrix elements into local buffer */ for (int m = idx; m < SM; m += SWG) { for (int n = 0; n < SN; ++n) buf[m][n] = mat[SM * n + m]; } barrier(CLK_LOCAL_MEM_FENCE); # endif for (int m = idx; m < SM; m += SWG) { # if (SM != SN) || (0 == INPLACE) for (int n = 0; n < SN; ++n) prv[n] = buf[m][n]; /* overwrite matrix elements (gather) */ for (int n = 0; n < SN; ++n) mat[SN * m + n] = prv[n]; # else for (int n = 0; n < SN; ++n) prv[n] = mat[SM * n + m]; for (int n = 0; n < m; ++n) { const int i = SM * n + m; const int j = SN * m + n; mat[i] = mat[j]; mat[j] = prv[n]; } # endif } #endif } dbcsr-2.8.0/src/acc/opencl/smm/opencl_libsmm.c000066400000000000000000002261351472627742600212300ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #if defined(__OPENCL) # include "opencl_libsmm.h" /* Header opencl_kernels.h is generated by the build system using acc_opencl.sh */ # include "opencl_kernels.h" # include "../../acc_bench.h" # include # if !defined(OPENCL_KERNELS_SOURCE_TRANSPOSE) # error "OpenCL transpose-kernel code not found!" # endif # if !defined(OPENCL_KERNELS_SOURCE_MULTIPLY) # error "OpenCL SMM-kernel code not found!" # endif # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER # define OPENCL_LIBSMM_DESCINIT(BLOB, PREC, M, N, K, LDA, LDB, LDC, FLAGS, PREFETCH) \ libxsmm_gemm_descriptor_init(BLOB, PREC, PREC, PREC, PREC, M, N, K, LDA, LDB, LDC, FLAGS, PREFETCH) # else # define OPENCL_LIBSMM_DESCINIT(BLOB, PREC, M, N, K, LDA, LDB, LDC, FLAGS, PREFETCH) \ libxsmm_gemm_descriptor_dinit(BLOB, PREC, M, N, K, LDA, LDB, LDC, 1.0, 1.0, FLAGS, PREFETCH) # endif # if defined(OPENCL_LIBSMM_VALIDATE) # if !defined(OPENCL_LIBSMM_VALIDATE_TRANS) && (1 < OPENCL_LIBSMM_VALIDATE || 0 > OPENCL_LIBSMM_VALIDATE) # define OPENCL_LIBSMM_VALIDATE_TRANS # endif # if !defined(OPENCL_LIBSMM_VALIDATE_SMM) # define OPENCL_LIBSMM_VALIDATE_SMM # endif # if !defined(OPENCL_LIBSMM_VALIDATE_EXIT) && 1 # define OPENCL_LIBSMM_VALIDATE_EXIT # endif # if !defined(OPENCL_LIBSMM_VALIDATE_SCRATCH) # define OPENCL_LIBSMM_VALIDATE_SCRATCH(SIZE, ALIGN) /*libxsmm_aligned_scratch(SIZE, ALIGN)*/ malloc(SIZE) # define OPENCL_LIBSMM_VALIDATE_FREE(PTR) /*libxsmm_free(PTR)*/ free(PTR) # endif # endif # if !defined(OPENCL_LIBSMM_KERNELNAME_TRANS) # define OPENCL_LIBSMM_KERNELNAME_TRANS "trans" # endif # if !defined(OPENCL_LIBSMM_KERNELNAME_SMM) # define OPENCL_LIBSMM_KERNELNAME_SMM "smm" # endif # if !defined(OPENCL_LIBSMM_NLOCKS_TRANS) # define OPENCL_LIBSMM_NLOCKS_TRANS 16 # endif # if !defined(OPENCL_LIBSMM_NLOCKS_SMM) # define OPENCL_LIBSMM_NLOCKS_SMM 16 # endif # if !defined(OPENCL_LIBSMM_CMEM) && 1 # define OPENCL_LIBSMM_CMEM # endif /* default: decompose C-matrix into column-vectors (BMxBN) */ # if !defined(OPENCL_LIBSMM_DEFAULT_BM) # define OPENCL_LIBSMM_DEFAULT_BM INT_MAX # endif # if !defined(OPENCL_LIBSMM_DEFAULT_BN) # define OPENCL_LIBSMM_DEFAULT_BN 1 # endif # if !defined(OPENCL_LIBSMM_DEFAULT_BK) # if 1 # define OPENCL_LIBSMM_DEFAULT_BK INT_MAX # else # define OPENCL_LIBSMM_DEFAULT_BK 1 # endif # endif # if !defined(OPENCL_LIBSMM_DEFAULT_BS) # define OPENCL_LIBSMM_DEFAULT_BS 8 # endif # if !defined(OPENCL_LIBSMM_BS_MIN) && 1 # define OPENCL_LIBSMM_BS_MIN 32 # endif # if !defined(OPENCL_LIBSMM_SMM_S) # define OPENCL_LIBSMM_SMM_S 64 # endif # if !defined(OPENCL_LIBSMM_VMIN) # define OPENCL_LIBSMM_VMIN 8 # endif /* approximate arithmetic intensity for SMMs like C += Ai * Bi (beta=1) */ # define OPENCL_LIBSMM_AI(M, N, K, TYPESIZE) ((2.0 * (M) * (N) * (K)) / ((TYPESIZE) * (K) * ((M) + (N)))) /* determine type-size of a given type-ID */ # define OPENCL_LIBSMM_TYPESIZE(TYPEID) \ (dbcsr_type_real_8 == (TYPEID) ? ((int)sizeof(double)) : (dbcsr_type_real_4 == (TYPEID) ? ((int)sizeof(float)) : 0 /*unknown*/)) # if defined(__cplusplus) extern "C" { # endif /* track initialization status of LIBSMM */ int opencl_libsmm_initialized; int opencl_libsmm_use_cmem(cl_device_id device) { # if defined(OPENCL_LIBSMM_CMEM) int result = EXIT_SUCCESS; cl_ulong size_maxalloc = 1, size_maxcmem = 0; ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_MAX_MEM_ALLOC_SIZE, sizeof(cl_ulong), &size_maxalloc, NULL), "retrieve maximum size of memory allocation", result); ACC_OPENCL_CHECK(clGetDeviceInfo(device, CL_DEVICE_MAX_CONSTANT_BUFFER_SIZE, sizeof(cl_ulong), &size_maxcmem, NULL), "retrieve maximum size of constant buffer", result); return (EXIT_SUCCESS == result ? (size_maxalloc <= size_maxcmem ? EXIT_SUCCESS : EXIT_FAILURE) : result); # else LIBXSMM_UNUSED(device); return EXIT_FAILURE; # endif } int opencl_libsmm_write_trans_params(FILE* stream, int only_key, const opencl_libsmm_transkey_t* key, const opencl_libsmm_trans_t* config, const char* delim, const char* begin, const char* close) { int result = 0; if (NULL != stream) { const char d = (NULL == delim ? *ACC_OPENCL_DELIMS : *delim); if (NULL != key || 0 == only_key) result += fprintf(stream, "%c", NULL == begin ? '{' : *begin); if (NULL != config) { if (NULL != key) { result += fprintf(stream, "%i%c%i%c%i", (int)key->type, d, key->m, d, key->n); /*if (0 == only_key) result += fprintf(stream, "%c", d);*/ } } else { if (NULL != key) { result += fprintf(stream, "t%cm%cn", d, d); /*if (0 == only_key) result += fprintf(stream, "%c", d);*/ } } if (NULL != key || 0 == only_key) result += fprintf(stream, "%c", NULL == close ? '}' : *close); } else result = -1; assert(0 < result); return result; } int opencl_libsmm_write_smm_params(FILE* stream, int only_key, const opencl_libsmm_smmkey_t* key, const opencl_libsmm_smm_t* config, const char* delim, const char* begin, const char* close) { int result = 0; if (NULL != stream) { const char d = (NULL == delim ? *ACC_OPENCL_DELIMS : *delim); if (NULL != key || 0 == only_key) result += fprintf(stream, "%c", NULL == begin ? '{' : *begin); if (NULL != config) { if (NULL != key) { result += fprintf(stream, "%i%c%i%c%i%c%i", (int)key->type, d, key->m, d, key->n, d, key->k); if (0 == only_key) result += fprintf(stream, "%c ", d); } if (0 == only_key) { result += fprintf(stream, "%i%c%i%c%i%c%i%c %i%c%i%c %i%c%i%c%i%c %i%c%i%c %i%c%i%c%i%c%i", config->bs, d, config->bm, d, config->bn, d, config->bk, d, config->ws, d, config->wg, d, config->lu, d, config->nz, d, config->al, d, config->tb, d, config->tc, d, config->ap, d, config->aa, d, config->ab, d, config->ac); if (0 != config->flags) result += fprintf(stream, "%c %i", d, config->flags); } } else { if (NULL != key) { result += fprintf(stream, "t%cm%cn%ck", d, d, d); if (0 == only_key) result += fprintf(stream, "%c ", d); } if (0 == only_key) { result += fprintf( stream, "bs%cbm%cbn%cbk%c ws%cwg%c lu%cnz%cal%c tb%ctc%c ap%caa%cab%cac", d, d, d, d, d, d, d, d, d, d, d, d, d, d); } } if (NULL != key || 0 == only_key) result += fprintf(stream, "%c", NULL == close ? '}' : *close); } else result = -1; assert(0 < result); return result; } int opencl_libsmm_read_smm_params(char* parambuf, opencl_libsmm_smmkey_t* key, opencl_libsmm_smm_t* value, opencl_libsmm_perfest_t* perfest, char* device, int* key_ok) { const char* const end = parambuf + strlen(parambuf); /* before strtok */ char* s = strtok(parambuf, ACC_OPENCL_DELIMS); const int opt_consumed = (NULL != perfest ? 2 : 0) + (NULL != device ? 1 : 0); int result = EXIT_SUCCESS, i = 0, ivalue, consumed = 0, c = 0, max_consumed = opt_consumed + 19; double gflops; assert(NULL != key && NULL != value); LIBXSMM_MEMZERO127(key); /* potentially heterogeneous key-data (alignment gaps) */ memset(value, 0, sizeof(opencl_libsmm_smm_t)); for (; NULL != s; ++i, s = (c != consumed ? ((s + 1) < end ? strtok((s + 1) + strlen(s), ACC_OPENCL_DELIMS) : NULL) : s), c = consumed) { switch (i) { case 0: if (NULL != device && 1 == sscanf(s, "%[^" ACC_OPENCL_DELIMS "]", device)) { ++consumed; /* optional device name */ } break; case 1: if (1 == sscanf(s, "%i", &ivalue)) { key->type = (libsmm_acc_data_t)ivalue; ++consumed; } break; case 2: if (1 == sscanf(s, "%i", &ivalue) && 0 < ivalue) { key->m = ivalue; ++consumed; } break; case 3: if (1 == sscanf(s, "%i", &ivalue) && 0 < ivalue) { key->n = ivalue; ++consumed; } break; case 4: if (1 == sscanf(s, "%i", &ivalue) && 0 < ivalue) { key->k = ivalue; ++consumed; } break; case 5: if (NULL != perfest && 1 == sscanf(s, "%i", &ivalue)) { value->s = ivalue; ++consumed; /* optional "S" param */ } break; case 6: if (NULL != perfest && 1 == sscanf(s, "%lf", &gflops) && 0 <= gflops) { value->gflops = gflops; ++consumed; /* optional "GFLOPS" param */ } break; case 7: if (1 == sscanf(s, "%i", &ivalue)) { value->bs = ivalue; ++consumed; } break; case 8: if (1 == sscanf(s, "%i", &ivalue)) { value->bm = ivalue; ++consumed; } break; case 9: if (1 == sscanf(s, "%i", &ivalue)) { value->bn = ivalue; ++consumed; } break; case 10: if (1 == sscanf(s, "%i", &ivalue)) { value->bk = ivalue; ++consumed; } break; case 11: if (1 == sscanf(s, "%i", &ivalue)) { value->ws = ivalue; ++consumed; } break; case 12: if (1 == sscanf(s, "%i", &ivalue)) { value->wg = ivalue; ++consumed; } break; case 13: if (1 == sscanf(s, "%i", &ivalue)) { value->lu = ivalue; ++consumed; } break; case 14: if (1 == sscanf(s, "%i", &ivalue)) { value->nz = ivalue; ++consumed; } break; case 15: if (1 == sscanf(s, "%i", &ivalue)) { value->al = ivalue; ++consumed; } break; case 16: if (1 == sscanf(s, "%i", &ivalue)) { value->tb = ivalue; ++consumed; } break; case 17: if (1 == sscanf(s, "%i", &ivalue)) { value->tc = ivalue; ++consumed; } break; case 18: if (1 == sscanf(s, "%i", &ivalue)) { value->ap = ivalue; ++consumed; } break; case 19: if (1 == sscanf(s, "%i", &ivalue)) { value->aa = ivalue; ++consumed; } break; case 20: if (1 == sscanf(s, "%i", &ivalue)) { value->ab = ivalue; ++consumed; } break; case 21: if (1 == sscanf(s, "%i", &ivalue)) { value->ac = ivalue; ++consumed; } break; case 22: if (1 == sscanf(s, "%i", &ivalue)) { value->flags = ivalue; ++max_consumed; ++consumed; } break; default: s = NULL; /* break */ } } if (max_consumed == consumed) { switch (key->type) { case dbcsr_type_real_8: if (NULL != perfest) { const double ratio = gflops / OPENCL_LIBSMM_AI(key->m, key->n, key->k, sizeof(double)); # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER libxsmm_kahan_sum(log(ratio), &perfest->gf_ai_dratio_sumlog, &perfest->gf_ai_dratio_kahan); # else perfest->gf_ai_dratio_sumlog += log(ratio); # endif if (perfest->gf_ai_dratio_max < ratio) perfest->gf_ai_dratio_max = ratio; ++perfest->dcount; } break; case dbcsr_type_real_4: if (NULL != perfest) { const double ratio = gflops / OPENCL_LIBSMM_AI(key->m, key->n, key->k, sizeof(float)); # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER libxsmm_kahan_sum(log(ratio), &perfest->gf_ai_sratio_sumlog, &perfest->gf_ai_sratio_kahan); # else perfest->gf_ai_sratio_sumlog += log(ratio); # endif if (perfest->gf_ai_sratio_max < ratio) perfest->gf_ai_sratio_max = ratio; ++perfest->scount; } break; default: result = EXIT_FAILURE; } } else result = EXIT_FAILURE; if (NULL != key_ok && 4 <= consumed) *key_ok = 1; return result; } int libsmm_acc_init(void) { # if defined(_OPENMP) /* initialization/finalization is not meant to be thread-safe */ int result = ((0 == omp_in_parallel() || /*main*/ 0 == omp_get_thread_num()) ? EXIT_SUCCESS : EXIT_FAILURE); # else int result = EXIT_SUCCESS; # endif /* multiple calls to libsmm_acc_init are not considered as an error */ if (1 == LIBXSMM_ATOMIC_ADD_FETCH(&opencl_libsmm_initialized, 1, ACC_OPENCL_ATOMIC)) { # if !defined(__DBCSR_ACC) /* DBCSR shall call c_dbcsr_acc_init as well as libsmm_acc_init (since both interfaces are used). * Also, libsmm_acc_init may privately call c_dbcsr_acc_init (as it depends on the ACC interface). * The implementation of c_dbcsr_acc_init should hence be safe against "over initialization". * However, DBCSR only calls c_dbcsr_acc_init (and expects an implicit libsmm_acc_init). */ if (EXIT_SUCCESS == result) result = c_dbcsr_acc_init(); # endif libxsmm_init(); if (EXIT_SUCCESS == result) { opencl_libsmm_perfest_t perfest; char* const env_params = getenv("OPENCL_LIBSMM_SMM_PARAMS"); memset(&perfest, 0, sizeof(perfest)); if (NULL == env_params || '0' != *env_params) { char buffer[ACC_OPENCL_BUFFERSIZE], bufname[ACC_OPENCL_BUFFERSIZE]; # if defined(OPENCL_KERNELS_DEVICES) const int ndevices_params = (int)(sizeof(OPENCL_KERNELS_DEVICES) / sizeof(*OPENCL_KERNELS_DEVICES)); # endif opencl_libsmm_smm_t config; opencl_libsmm_smmkey_t key, key_direct; int key_direct_skip = 0, ntuned = 0; if (NULL != env_params && '\0' != *env_params) { /* filename */ FILE* const file = fopen(env_params, "r"); if (NULL != file) { /* consume first line, check for device entry, and skip CSV header */ if (NULL != fgets(buffer, ACC_OPENCL_BUFFERSIZE, file)) { char* const device = (NULL != LIBXSMM_STRISTR(buffer, "device") ? bufname : NULL); opencl_libsmm_perfest_t* const gflops = (NULL != LIBXSMM_STRISTR(buffer, "gflops") ? &perfest : NULL); while (NULL != fgets(buffer, ACC_OPENCL_BUFFERSIZE, file)) { /* read params from CSV-file */ if (EXIT_SUCCESS == opencl_libsmm_read_smm_params(buffer, &key, &config, gflops, device, NULL /*key_ok*/)) { opencl_libsmm_smm_t* config_init; c_dbcsr_acc_opencl_config.devmatch = 0; /* disable device-match */ key.devuid = 0; config_init = (opencl_libsmm_smm_t*)libxsmm_xdispatch(&key, sizeof(key)); if (NULL == config_init) { if (NULL == libxsmm_xregister(&key, sizeof(key), sizeof(config), &config)) { result = EXIT_FAILURE; break; } else ++ntuned; } else if (config_init->gflops < config.gflops) { /* update */ memcpy(config_init, &config, sizeof(config)); } } else { if (0 != c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "WARN LIBSMM: failed to load tuned parameters from CSV-file!\n"); } break; /* invalid entry */ } } } else { /* invalid header */ result = EXIT_FAILURE; } fclose(file); } else if (EXIT_SUCCESS == opencl_libsmm_read_smm_params( env_params, &key_direct, &config, NULL /*perfest*/, NULL /*device*/, &key_direct_skip)) { /* try OPENCL_LIBSMM_SMM_PARAMS as string of kernel parameters (not device-specific) */ assert(0 == key_direct.devuid && 0 != key_direct_skip); if (NULL != libxsmm_xregister(&key_direct, sizeof(key_direct), sizeof(config), &config)) { c_dbcsr_acc_opencl_config.devmatch = 0; /* disable device-match */ ntuned = 1; } else result = EXIT_FAILURE; } else if (0 == key_direct_skip && 0 != c_dbcsr_acc_opencl_config.verbosity) { /* soft-error */ fprintf(stderr, "WARN LIBSMM: failed to open parameter file!\n"); } } # if defined(OPENCL_KERNELS_PARAMS_SMM) && defined(OPENCL_KERNELS_DEVICES) if (EXIT_SUCCESS == result && (0 == ntuned || 0 != key_direct_skip)) { const char *line = OPENCL_KERNELS_PARAMS_SMM, *next; # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER int active_match = -1; if (EXIT_SUCCESS == c_dbcsr_acc_opencl_device_name(c_dbcsr_acc_opencl_config.device.id, bufname, ACC_OPENCL_BUFFERSIZE, NULL /*platform*/, 0 /*platform_maxlen*/, /*cleanup*/ 1)) { /* determine best-matching parameters based on name of device */ int i = 0, best = 0; for (; i < ndevices_params; ++i) { const int score = libxsmm_strimatch(bufname, OPENCL_KERNELS_DEVICES[i], NULL); unsigned int uid; if (best < score || ((best == score) && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_uid(NULL /*device*/, OPENCL_KERNELS_DEVICES[i], &uid) && uid == c_dbcsr_acc_opencl_config.device.uid)) { active_match = i; best = score; } } } # endif do { next = strchr(line, '\n'); if (NULL != next && next < (line + ACC_OPENCL_BUFFERSIZE)) { const int len = next - line; memcpy(buffer, line, len); buffer[len] = '\0'; if (EXIT_SUCCESS == opencl_libsmm_read_smm_params(/* read params from embedded params */ buffer, &key, &config, &perfest, bufname /*consume name/id*/, NULL /*key_ok*/)) { if (0 == key_direct_skip || 0 != memcmp(&key_direct, &key, (const char*)&key.k - (const char*)&key)) { opencl_libsmm_smm_t* config_init; const int i = atoi(bufname); if (0 >= ndevices_params || 0 == c_dbcsr_acc_opencl_config.devmatch || 0 > i || ndevices_params <= i || EXIT_SUCCESS != c_dbcsr_acc_opencl_device_uid(NULL /*device*/, OPENCL_KERNELS_DEVICES[i], &key.devuid)) { key.devuid = 0; } config_init = (opencl_libsmm_smm_t*)libxsmm_xdispatch(&key, sizeof(key)); if (NULL == config_init) { if (NULL == libxsmm_xregister(&key, sizeof(key), sizeof(config), &config)) { result = EXIT_FAILURE; break; } else ++ntuned; } else if (config_init->gflops < config.gflops) { /* update */ memcpy(config_init, &config, sizeof(config)); } # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER if (active_match == i && 0 != c_dbcsr_acc_opencl_config.device.uid && c_dbcsr_acc_opencl_config.device.uid != key.devuid) { key.devuid = c_dbcsr_acc_opencl_config.device.uid; config_init = (opencl_libsmm_smm_t*)libxsmm_xdispatch(&key, sizeof(key)); if (NULL == config_init && NULL != libxsmm_xregister(&key, sizeof(key), sizeof(config), &config)) { static int info = 0; if (0 == info && 0 != c_dbcsr_acc_opencl_config.verbosity && EXIT_SUCCESS == c_dbcsr_acc_opencl_device_name(c_dbcsr_acc_opencl_config.device.id, bufname, ACC_OPENCL_BUFFERSIZE, NULL /*platform*/, 0 /*platform_maxlen*/, /*cleanup*/ 0)) { fprintf(stderr, "INFO ACC/LIBSMM: PARAMS of \"%s\" used for \"%s\"\n", OPENCL_KERNELS_DEVICES[i], bufname); info = 1; } } } # endif } } else { if (0 != c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "WARN LIBSMM: failed to load embedded parameters!\n"); } break; } line = ++next; } } while (NULL != next); } # endif # if defined(OPENCL_KERNELS_DEVICES) if (EXIT_SUCCESS == result && 0 != ntuned && (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity)) { fprintf(stderr, "INFO ACC/LIBSMM: PARAMS in %i set%s loaded targeting ", ntuned, 1 != ntuned ? "s" : ""); if (0 != c_dbcsr_acc_opencl_config.devmatch) { fprintf(stderr, "%i device%s\n", ndevices_params, 1 != ndevices_params ? "s" : ""); if (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { unsigned int i = 0; for (; i < (unsigned int)ndevices_params; ++i) { fprintf(stderr, "INFO ACC/LIBSMM: PARAMS -> \"%s\"\n", OPENCL_KERNELS_DEVICES[i]); } } } else fprintf(stderr, "any device\n"); } # endif } # if defined(OPENCL_LIBSMM_VALIDATE) c_dbcsr_acc_opencl_config.xhints &= ~1; /* disable USM */ # endif } } ACC_OPENCL_RETURN(result); } int libsmm_acc_finalize(void) { /* Routine libsmm_acc_init is called in master thread inside of parallel region * However, libsmm_acc_finalize is indirectly called (c_dbcsr_acc_finalize) * inside of a parallel region (not just the master thread). */ # if defined(_OPENMP) /* initialization/finalization is not meant to be thread-safe */ int result = ((0 == omp_in_parallel() || /*main*/ 0 == omp_get_thread_num()) ? EXIT_SUCCESS : EXIT_FAILURE); # else int result = EXIT_SUCCESS; # endif /* multiple calls to libsmm_acc_finalize are not considered as an error */ if (0 == LIBXSMM_ATOMIC_SUB_FETCH(&opencl_libsmm_initialized, 1, ACC_OPENCL_ATOMIC)) { # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER char fname[ACC_OPENCL_MAXSTRLEN]; const void* regentry = libxsmm_get_registry_begin(LIBXSMM_KERNEL_KIND_USER, NULL /*key*/); for (; NULL != regentry; regentry = libxsmm_get_registry_next(regentry, NULL /*key*/)) { /* opencl_libsmm_trans_t/opencl_libsmm_smm_t carry cl_kernel as 1st data member */ cl_kernel kernel = *(const cl_kernel*)regentry; if (NULL == kernel) kernel = ((const opencl_libsmm_smm_t*)regentry)->kernel[1]; if (NULL != kernel) { /* only consider user-entry if clGetKernelInfo succeeded */ int result_entry = clGetKernelInfo(kernel, CL_KERNEL_FUNCTION_NAME, sizeof(fname), fname, NULL); if (EXIT_SUCCESS == result_entry) { if (NULL != strstr(fname, OPENCL_LIBSMM_KERNELNAME_TRANS)) { /* trans-kernel */ result_entry = clReleaseKernel(kernel); } else if (NULL != strstr(fname, OPENCL_LIBSMM_KERNELNAME_SMM)) { /* SMM-kernel */ result_entry = clReleaseKernel(kernel); if (EXIT_SUCCESS == result_entry && kernel != ((const opencl_libsmm_smm_t*)regentry)->kernel[1]) { kernel = ((const opencl_libsmm_smm_t*)regentry)->kernel[1]; /* release 2nd kernel */ if (NULL != kernel) result_entry = clReleaseKernel(kernel); } } if (EXIT_SUCCESS != result_entry) result = result_entry; } } } # endif # if !defined(__DBCSR_ACC) /* DBCSR shall call c_dbcsr_acc_init as well as libsmm_acc_init (since both interfaces are used). * Also, libsmm_acc_init may privately call c_dbcsr_acc_init (as it depends on the ACC interface). * The implementation of c_dbcsr_acc_init should hence be safe against "over initialization". * However, DBCSR only calls c_dbcsr_acc_init (and expects an implicit libsmm_acc_init). */ if (EXIT_SUCCESS == result) result = c_dbcsr_acc_finalize(); # endif libxsmm_finalize(); } /* c_dbcsr_acc_finalize is not called since it can be used independently */ return result; } c_dbcsr_acc_bool_t libsmm_acc_is_thread_safe(void) { /* match DBCSR's threading level */ # if defined(_OPENMP) return 1; # else return 0; # endif } int libsmm_acc_transpose(const int* dev_trs_stack, int offset, int stack_size, void* dev_data, libsmm_acc_data_t datatype, int m, int n, int max_kernel_dim, void* stream) { c_dbcsr_acc_opencl_info_memptr_t info_stack, info_mdata; int result = EXIT_SUCCESS; const int mn = m * n; assert((NULL != dev_trs_stack && NULL != stream && NULL != dev_data && 0 <= offset && 0 <= stack_size) || 0 == stack_size); result |= c_dbcsr_acc_opencl_info_devptr(&info_stack, dev_trs_stack, sizeof(int), NULL /*amount*/, NULL /*offset*/); result |= c_dbcsr_acc_opencl_info_devptr(&info_mdata, dev_data, 1 /*elsize*/, NULL /*amount*/, NULL /*offset*/); if (EXIT_SUCCESS == result && ( # if defined(OPENCL_LIBSMM_F64) dbcsr_type_real_8 == datatype # else 0 # endif || # if defined(OPENCL_LIBSMM_F32) dbcsr_type_real_4 == datatype # else 0 # endif ) && 0 < stack_size && 1 < mn && m <= max_kernel_dim && n <= max_kernel_dim) { const c_dbcsr_acc_opencl_stream_t* const str = ACC_OPENCL_STREAM(stream); opencl_libsmm_trans_t* config; opencl_libsmm_transkey_t key; # if !defined(OPENCL_LIBSMM_VALIDATE_TRANS) double duration; const libxsmm_timer_tickint start = libxsmm_timer_tick(); # endif LIBXSMM_MEMZERO127(&key); /* potentially heterogeneous key-data (alignment gaps) */ key.type = datatype; key.m = m; key.n = n; /* initialize key */ config = (opencl_libsmm_trans_t*)libxsmm_xdispatch(&key, sizeof(key)); if (NULL == config) { char buffer[ACC_OPENCL_BUFFERSIZE], build_params[ACC_OPENCL_BUFFERSIZE]; char fname[ACC_OPENCL_MAXSTRLEN]; int nchar = LIBXSMM_SNPRINTF(fname, sizeof(fname), /* kernel name are meant to be unambiguous (BLAS-typeprefix and kernelsize) */ "x" OPENCL_LIBSMM_KERNELNAME_TRANS "%ix%i", m, n); # if defined(__DBCSR_ACC) int routine_handle; c_dbcsr_timeset(LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_STRPTR, LIBSMM_ACC_TRANSPOSE_ROUTINE_NAME_LENPTR, &routine_handle); # endif if (0 < nchar && (int)sizeof(fname) > nchar) { const char *const env_cl = getenv("OPENCL_LIBSMM_TRANS_BUILDOPTS"), *const env_bm = getenv("OPENCL_LIBSMM_TRANS_BM"); const char* const cmem = (EXIT_SUCCESS != opencl_libsmm_use_cmem(c_dbcsr_acc_opencl_config.device.id) ? "global" : "constant"); const char* const param_format = "-DGLOBAL=%s -DINPLACE=%i -DFN=%s -DSM=%i -DSN=%i -DSWG=%i -DT=%s"; const char *const env_inplace = getenv("OPENCL_LIBSMM_TRANS_INPLACE"), *tname = ""; # if defined(OPENCL_LIBSMM_TRANS_INPLACE) const int inplace = ((m == n) && (NULL == env_inplace ? 1 : ('0' != *env_inplace))); # else const int inplace = ((m == n) && (NULL == env_inplace ? 0 : ('0' != *env_inplace))); # endif const int blockm = ((NULL == env_bm || '\0' == *env_bm) ? 0 : atoi(env_bm)); const int bm = (0 >= blockm ? m : LIBXSMM_MIN(blockm, m)); opencl_libsmm_trans_t new_config; memset(&new_config, 0, sizeof(new_config)); switch (datatype) { case dbcsr_type_real_8: { tname = "char8"; /* double */ fname[0] = 'd'; } break; case dbcsr_type_real_4: { tname = "float"; fname[0] = 's'; } break; default: assert('\0' == *tname); } new_config.wgsize = LIBXSMM_MIN((size_t)((m == bm || 0 == (m % bm)) ? bm : m), c_dbcsr_acc_opencl_config.device.wgsize[0]); nchar = LIBXSMM_SNPRINTF(buffer, sizeof(buffer), "%s", NULL == env_cl ? "" : env_cl); if (0 <= /*<*/ nchar && (int)sizeof(buffer) > nchar) { nchar = LIBXSMM_SNPRINTF( build_params, sizeof(build_params), param_format, cmem, inplace, fname, m, n, (int)new_config.wgsize, tname); } if ('\0' != *tname && 0 < nchar && (int)sizeof(build_params) > nchar) { result = c_dbcsr_acc_opencl_kernel(0 /*source_is_file*/, OPENCL_KERNELS_SOURCE_TRANSPOSE, fname, build_params, buffer, NULL /*try*/, NULL /*try_ok*/, NULL /*extnames*/, 0 /*num_exts*/, &new_config.kernel); if (EXIT_SUCCESS == result) { size_t wgsize_max; assert(NULL != new_config.kernel); result = clGetKernelWorkGroupInfo( new_config.kernel, c_dbcsr_acc_opencl_config.device.id, CL_KERNEL_WORK_GROUP_SIZE, sizeof(size_t), &wgsize_max, NULL); if (EXIT_SUCCESS == result) { assert(0 < wgsize_max); if (wgsize_max < new_config.wgsize) { new_config.wgsize = wgsize_max; nchar = LIBXSMM_SNPRINTF( build_params, sizeof(build_params), param_format, cmem, inplace, fname, m, n, (int)new_config.wgsize, tname); if (0 < nchar && (int)sizeof(build_params) > nchar) { result = c_dbcsr_acc_opencl_kernel(0 /*source_is_file*/, OPENCL_KERNELS_SOURCE_TRANSPOSE, fname, build_params, buffer, NULL /*try*/, NULL /*try_ok*/, NULL /*extnames*/, 0 /*num_exts*/, &new_config.kernel); } else result = EXIT_FAILURE; } if (EXIT_SUCCESS == result) { config = (opencl_libsmm_trans_t*)libxsmm_xregister(&key, sizeof(key), sizeof(new_config), &new_config); # if !defined(OPENCL_LIBSMM_VALIDATE_TRANS) if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { LIBXSMM_STDIO_ACQUIRE(); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); fprintf(stderr, "INFO ACC/LIBSMM: TRANS-kernel "); opencl_libsmm_write_trans_params( stderr, 0 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_trans_params( stderr, 0 /*only_key*/, &key, config, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " gen=%.1f ms\n", 1E3 * duration); LIBXSMM_STDIO_RELEASE(); } # endif } } } } else if (EXIT_SUCCESS == result) { result = EXIT_FAILURE; } } else { result = EXIT_FAILURE; } # if defined(__DBCSR_ACC) c_dbcsr_timestop(&routine_handle); # endif } assert((NULL != config && NULL != config->kernel && 0 < config->wgsize) || EXIT_SUCCESS != result); if (EXIT_SUCCESS == result) { cl_event event, *const perf_event = ((c_dbcsr_acc_opencl_timer_host == c_dbcsr_acc_opencl_config.timer || (0 <= c_dbcsr_acc_opencl_config.verbosity && 2 >= c_dbcsr_acc_opencl_config.verbosity)) ? NULL : &event); const size_t work_size = config->wgsize * stack_size; const int typesize = OPENCL_LIBSMM_TYPESIZE(datatype); # if defined(OPENCL_LIBSMM_VALIDATE_TRANS) const int offset_stack_size = offset + stack_size; char *imat = NULL, *omat = NULL, *gold = NULL; void* scratch = NULL; int* stack = NULL; size_t data_size; if (EXIT_SUCCESS == clGetMemObjectInfo(info_mdata.memory, CL_MEM_SIZE, sizeof(size_t), &data_size, NULL)) { const size_t scratch_size = (sizeof(int) * offset_stack_size) /*stack*/ + data_size /*imat*/ + data_size /*omat*/ + (mn * typesize) /*gold*/ + 3 * (LIBXSMM_ALIGNMENT - 1) /*alignments*/; scratch = OPENCL_LIBSMM_VALIDATE_SCRATCH(scratch_size, LIBXSMM_ALIGNMENT); if (NULL != scratch) { stack = (int*)scratch; imat = (char*)LIBXSMM_UP2((uintptr_t)stack + sizeof(int) * offset_stack_size, LIBXSMM_ALIGNMENT); omat = (char*)LIBXSMM_UP2((uintptr_t)imat + data_size, LIBXSMM_ALIGNMENT); gold = (char*)LIBXSMM_UP2((uintptr_t)omat + data_size, LIBXSMM_ALIGNMENT); ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_trs_stack, stack, sizeof(int) * offset_stack_size, stream), "transfer validation stack", result); ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_data, imat, data_size, stream), "transfer validation input", result); } else result = EXIT_FAILURE; } else { result = EXIT_FAILURE; } # endif assert(!(OPENCL_LIBSMM_NLOCKS_TRANS & (OPENCL_LIBSMM_NLOCKS_TRANS - 1))); /* POT */ { /* calling clSetKernelArg/clEnqueueNDRangeKernel must be consistent */ static ACC_OPENCL_ATOMIC_LOCKTYPE locks[OPENCL_LIBSMM_NLOCKS_TRANS]; # if (1 < OPENCL_LIBSMM_NLOCKS_TRANS) const unsigned int hash = libxsmm_hash(&config->kernel, sizeof(cl_kernel), 25071975 /*seed*/); const unsigned int lidx = LIBXSMM_MOD2(hash, OPENCL_LIBSMM_NLOCKS_TRANS); ACC_OPENCL_ATOMIC_LOCKTYPE* const lock = locks + lidx; # else ACC_OPENCL_ATOMIC_LOCKTYPE* const lock = locks; # endif ACC_OPENCL_ATOMIC_ACQUIRE(lock); ACC_OPENCL_CHECK( clSetKernelArg(config->kernel, 0, sizeof(int), &offset), "set offset argument of transpose kernel", result); ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel, 1, info_stack.memory), "set batch-list argument of transpose kernel", result); ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel, 2, info_mdata.memory), "set matrix-data argument of transpose kernel", result); ACC_OPENCL_CHECK(clEnqueueNDRangeKernel(str->queue, config->kernel, 1 /*work_dim*/, NULL /*offset*/, &work_size, &config->wgsize, 0, NULL, perf_event), "launch transpose kernel", result); /* eventually update performance counters inside of locked region */ # if !defined(OPENCL_LIBSMM_VALIDATE_TRANS) if (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { if (NULL != perf_event) { cl_ulong begin = 0, end = 0; clWaitForEvents(1, perf_event); ACC_OPENCL_CHECK(clGetEventProfilingInfo(*perf_event, CL_PROFILING_COMMAND_START, sizeof(cl_ulong), &begin, NULL), "query kernel start time", result); ACC_OPENCL_CHECK(clGetEventProfilingInfo(*perf_event, CL_PROFILING_COMMAND_END, sizeof(cl_ulong), &end, NULL), "query kernel end time", result); duration = 1E-9 * LIBXSMM_DELTA(begin, end); /* Nanoseconds->seconds */ } else { clFinish(str->queue); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); /* seconds */ } if (EXIT_SUCCESS == result) { const double membw = (1ULL * stack_size * (typesize * m * n)) / (duration * (1ULL << 30)); LIBXSMM_STDIO_ACQUIRE(); fprintf(stderr, "INFO ACC/LIBSMM: TRANS-kernel "); opencl_libsmm_write_trans_params( stderr, 1 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_trans_params(stderr, 1 /*only_key*/, &key, config, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " ss=%i cur=%.1f GB/s dur=%.2g ms\n", stack_size, membw, 1E3 * duration); LIBXSMM_STDIO_RELEASE(); } } # endif ACC_OPENCL_ATOMIC_RELEASE(lock); } # if defined(OPENCL_LIBSMM_VALIDATE_TRANS) ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_data, omat, data_size, stream), "transfer validation test", result); ACC_OPENCL_CHECK(c_dbcsr_acc_stream_sync(stream), "sync stream", result); if (EXIT_SUCCESS == result) { char print_buffer[2048] = ""; int print_offset = 0, i, j; if (0 != c_dbcsr_acc_opencl_config.verbosity) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, "libsmm_acc_transpose(offset=%i, size=%i, type=%s, m=%i, n=%i, max=%i, stream=%p)", offset, stack_size, dbcsr_type_real_8 == datatype ? "f64" : (dbcsr_type_real_4 == datatype ? "f32" : "unknown"), m, n, max_kernel_dim, stream); } for (i = offset; i < offset_stack_size; ++i) { const size_t index = stack[i]; const char* const orig = imat + index * typesize; const char* const test = omat + index * typesize; assert((index * typesize) < data_size); memcpy(gold, orig, mn * typesize); libxsmm_itrans(gold, typesize, m, n, m, n); if (0 != memcmp(gold, test, mn * typesize)) { if (0 == c_dbcsr_acc_opencl_config.verbosity) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, "libsmm_acc_transpose(offset=%i, size=%i, type=%s, m=%i, n=%i, max=%i, stream=%p)", offset, stack_size, dbcsr_type_real_8 == datatype ? "f64" : (dbcsr_type_real_4 == datatype ? "f32" : "unknown"), m, n, max_kernel_dim, stream); } print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => ERROR\n"); # if defined(OPENCL_LIBSMM_VALIDATE_EXIT) exit(EXIT_FAILURE); # else result = EXIT_FAILURE; break; # endif } for (j = offset; j < i; ++j) { const size_t duplicate = stack[j]; if (index == duplicate) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => ERROR\n"); # if defined(OPENCL_LIBSMM_VALIDATE_EXIT) exit(EXIT_FAILURE); # else i = offset_stack_size; result = EXIT_FAILURE; break; # endif } } } if (0 != c_dbcsr_acc_opencl_config.verbosity && EXIT_SUCCESS == result) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => OK\n"); } LIBXSMM_STDIO_ACQUIRE(); fputs(print_buffer, stderr); LIBXSMM_STDIO_RELEASE(); } libxsmm_free(scratch); # endif } } ACC_OPENCL_RETURN(result); } c_dbcsr_acc_bool_t libsmm_acc_process_suitable( c_dbcsr_acc_bool_t def_mnk, libsmm_acc_data_t datatype, int stack_size, int m_max, int n_max, int k_max, int max_kernel_dim) { c_dbcsr_acc_bool_t result = 0; /* false */ if (0 < m_max && 0 < n_max && 0 < k_max && 0 < stack_size && 0 != def_mnk /*homogeneous*/ /* allow k_max to exceed max_kernel_dim, TODO: BLAS for large kernels (m,n) */ && m_max <= max_kernel_dim && n_max <= max_kernel_dim) { switch (datatype) { # if defined(OPENCL_LIBSMM_F64) case dbcsr_type_real_8: { result = 1; /* true */ } break; # endif # if defined(OPENCL_LIBSMM_F32) case dbcsr_type_real_4: { result = 1; /* true */ } break; # endif default: assert(/*false*/ 0 == result); } } if ((/*false*/ 0 == result) && (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity)) { opencl_libsmm_smmkey_t key; opencl_libsmm_smm_t dummy; key.type = datatype; key.m = m_max; key.n = n_max; key.k = k_max; /* initialize key */ memset(&dummy, 0, sizeof(dummy)); /* mute warnings about potentially uninitialized data */ LIBXSMM_STDIO_ACQUIRE(); fprintf(stderr, "INFO ACC/LIBSMM: SMM-kernel "); opencl_libsmm_write_smm_params(stderr, 1 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_smm_params(stderr, 1 /*only_key*/, &key, &dummy, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " ss=%i", stack_size); if (m_max <= max_kernel_dim && n_max <= max_kernel_dim) { fprintf(stderr, 0 != def_mnk ? " is ignored\n" : " is inhomogeneous\n"); } else fprintf(stderr, " is too large\n"); LIBXSMM_STDIO_RELEASE(); } return result; } int libsmm_acc_process(const int* host_param_stack, const int* dev_param_stack, int stack_size, libsmm_acc_data_t datatype, const void* dev_a_data, const void* dev_b_data, void* dev_c_data, int m_max, int n_max, int k_max, int max_kernel_dim, c_dbcsr_acc_bool_t def_mnk, void* stream, void* c_stream) { int result = EXIT_SUCCESS; const int nparams = 3; LIBXSMM_UNUSED(c_stream); /* TODO */ assert(0 == stack_size || (NULL != dev_a_data && NULL != dev_b_data && NULL != dev_c_data)); assert(0 == stack_size || (NULL != host_param_stack && NULL != dev_param_stack)); assert(0 < nparams && 0 < max_kernel_dim && NULL != stream); assert(0 <= stack_size && 0 <= m_max && 0 <= n_max && 0 <= k_max); if (0 != libsmm_acc_process_suitable(def_mnk, datatype, stack_size, m_max, n_max, k_max, max_kernel_dim)) { c_dbcsr_acc_opencl_info_memptr_t info_stack, info_adata, info_bdata, info_cdata; opencl_libsmm_smmkey_t key; # if !defined(OPENCL_LIBSMM_VALIDATE_SMM) double duration; const libxsmm_timer_tickint start = libxsmm_timer_tick(); # endif const c_dbcsr_acc_opencl_stream_t* const str = ACC_OPENCL_STREAM(stream); LIBXSMM_MEMZERO127(&key); /* potentially heterogeneous key-data */ key.devuid = ((1 != c_dbcsr_acc_opencl_config.devmatch && ((unsigned int)-1) != c_dbcsr_acc_opencl_config.devmatch) ? c_dbcsr_acc_opencl_config.devmatch : c_dbcsr_acc_opencl_config.device.uid); key.type = datatype; key.m = m_max; key.n = n_max; key.k = k_max; result |= c_dbcsr_acc_opencl_info_devptr(&info_stack, dev_param_stack, sizeof(int), NULL /*amount*/, NULL /*offset*/); result |= c_dbcsr_acc_opencl_info_devptr(&info_adata, dev_a_data, 1 /*elsize*/, NULL /*amount*/, NULL /*offset*/); result |= c_dbcsr_acc_opencl_info_devptr(&info_bdata, dev_b_data, 1 /*elsize*/, NULL /*amount*/, NULL /*offset*/); result |= c_dbcsr_acc_opencl_info_devptr(&info_cdata, dev_c_data, 1 /*elsize*/, NULL /*amount*/, NULL /*offset*/); if (EXIT_SUCCESS == result) { static ACC_OPENCL_ATOMIC_LOCKTYPE locks[OPENCL_LIBSMM_NLOCKS_SMM]; const char *const env_s = getenv("OPENCL_LIBSMM_SMM_S"), *const env_bs = getenv("OPENCL_LIBSMM_SMM_BS"); const int s = ((NULL == env_s || '\0' == *env_s) ? OPENCL_LIBSMM_SMM_S : atoi(env_s)); int kernel_idx = 0, bs = ((NULL == env_bs || '\0' == *env_bs) ? 0 : atoi(env_bs)); opencl_libsmm_smm_t* config; ACC_OPENCL_ATOMIC_LOCKTYPE* lock = locks; # if (1 < OPENCL_LIBSMM_NLOCKS_SMM) assert(!(OPENCL_LIBSMM_NLOCKS_SMM & (OPENCL_LIBSMM_NLOCKS_SMM - 1))); /* POT */ lock += LIBXSMM_MOD2(libxsmm_hash(&key, sizeof(key), 25071975 /*seed*/), OPENCL_LIBSMM_NLOCKS_SMM); # endif ACC_OPENCL_ATOMIC_ACQUIRE(lock); /* calling clSetKernelArg/clEnqueueNDRangeKernel must be consistent */ config = (opencl_libsmm_smm_t*)libxsmm_xdispatch(&key, sizeof(key)); if (0 >= bs) bs = ((NULL != config && 0 < config->bs) ? config->bs : OPENCL_LIBSMM_DEFAULT_BS); /* determine kernel-kind (mini-batch vs. mini-kernel) */ if (1 == bs || 0 > s || (bs * s) > stack_size) kernel_idx = bs = 1; if (NULL == config || NULL == config->kernel[kernel_idx]) { char buffer[ACC_OPENCL_BUFFERSIZE], build_params[ACC_OPENCL_BUFFERSIZE], fname[ACC_OPENCL_MAXSTRLEN]; int nchar = LIBXSMM_SNPRINTF(fname, sizeof(fname), /* kernel name are meant to be unambiguous (BLAS-typeprefix and kernelsize) */ "x" OPENCL_LIBSMM_KERNELNAME_SMM "%ix%ix%i", m_max, n_max, k_max); # if defined(__DBCSR_ACC) int routine_handle; c_dbcsr_timeset(LIBSMM_ACC_PROCESS_ROUTINE_NAME_STRPTR, LIBSMM_ACC_PROCESS_ROUTINE_NAME_LENPTR, &routine_handle); # endif result = ((0 < nchar && (int)sizeof(fname) > nchar) ? EXIT_SUCCESS : EXIT_FAILURE); if (EXIT_SUCCESS == result) { c_dbcsr_acc_opencl_atomic_fp_t tkind = c_dbcsr_acc_opencl_atomic_fp_no; const char* tname = NULL; switch (datatype) { case dbcsr_type_real_8: { tkind = c_dbcsr_acc_opencl_atomic_fp_64; tname = "double"; fname[0] = 'd'; } break; case dbcsr_type_real_4: { tkind = c_dbcsr_acc_opencl_atomic_fp_32; tname = "float"; fname[0] = 's'; } break; default: assert(NULL == tname); } if (NULL != tname) { const char *extensions[] = {NULL, NULL}, *const env_devid = getenv("OPENCL_LIBSMM_SMM_DEVID"); const unsigned int devuid = (NULL == env_devid || '\0' == *env_devid) ? c_dbcsr_acc_opencl_config.device.uid : (unsigned int)strtoul(env_devid, NULL, 0); size_t nextensions = sizeof(extensions) / sizeof(*extensions), sgs = 0, wgsize_prf = 1; const char *const env_bm = getenv("OPENCL_LIBSMM_SMM_BM"), *const env_bn = getenv("OPENCL_LIBSMM_SMM_BN"); const char *const env_bk = getenv("OPENCL_LIBSMM_SMM_BK"), *const env_ws = getenv("OPENCL_LIBSMM_SMM_WS"); const char *const env_wg = getenv("OPENCL_LIBSMM_SMM_WG"), *const env_lu = getenv("OPENCL_LIBSMM_SMM_LU"); const char *const env_nz = getenv("OPENCL_LIBSMM_SMM_NZ"), *const env_al = getenv("OPENCL_LIBSMM_SMM_AL"); const char *const env_tb = getenv("OPENCL_LIBSMM_SMM_TB"), *const env_tc = getenv("OPENCL_LIBSMM_SMM_TC"); const char *const env_ap = getenv("OPENCL_LIBSMM_SMM_AP"), *const env_aa = getenv("OPENCL_LIBSMM_SMM_AA"); const char *const env_ab = getenv("OPENCL_LIBSMM_SMM_AB"), *const env_ac = getenv("OPENCL_LIBSMM_SMM_AC"); const char *const env_xf = getenv("OPENCL_LIBSMM_SMM_XF"), *const env_cl = getenv("OPENCL_LIBSMM_SMM_BUILDOPTS"); const char* const intel_xf = "-cl-intel-256-GRF-per-thread"; const int blockn = ((NULL == env_bn || '\0' == *env_bn) ? 0 : atoi(env_bn)); const int blockk = ((NULL == env_bk || '\0' == *env_bk) ? 0 : atoi(env_bk)); const int wgmin = ((NULL == env_ws || '\0' == *env_ws) ? 0 : atoi(env_ws)); const int default_aa = (((0x0bd0 > devuid || 0x0bdb < devuid)) ? ((k_max % OPENCL_LIBSMM_VMIN) ? 1 : 2) : 0); const int default_ab = (((0x0bd0 > devuid || 0x0bdb < devuid) && 0x020a != devuid) ? 3 : 0), default_ac = 0; const int default_bk = (((0x0bd0 > devuid || 0x0bdb < devuid) && 0x020a != devuid) ? (0 == kernel_idx ? LIBXSMM_MIN(OPENCL_LIBSMM_DEFAULT_BK, m_max) : LIBXSMM_MIN(OPENCL_LIBSMM_VMIN, m_max)) : 1); const int default_wg = (((0x0bd0 > devuid || 0x0bdb < devuid)) ? (0 == kernel_idx ? 0 : -2) : -1); const int default_lu = (0 != c_dbcsr_acc_opencl_config.device.intel ? -1 : 0); int defaults, blockm, nbm, nbn; opencl_libsmm_smm_t new_config; if (NULL == config) { memset(&new_config, 0, sizeof(new_config)); } else { /* preserve kernels, performance counters, etc. */ memcpy(&new_config, config, sizeof(opencl_libsmm_smm_t)); } if (NULL == env_xf || '\0' == *env_xf) { if (0 != c_dbcsr_acc_opencl_config.device.intel && CL_DEVICE_TYPE_GPU == c_dbcsr_acc_opencl_config.device.type && NULL != env_cl && NULL != strstr(env_cl, intel_xf)) { new_config.flags = 1; } } else new_config.flags = atoi(env_xf); defaults = ((NULL == config || 0 != kernel_idx || (NULL != config && new_config.flags != config->flags)) ? 1 : 0); new_config.lu = LIBXSMM_MAX(-2, (NULL == env_lu || '\0' == *env_lu) ? (0 != defaults ? default_lu : config->lu) : atoi(env_lu)); /* populate only lower bound */ blockm = ((NULL == env_bm || '\0' == *env_bm || 1 < new_config.lu) /* 1= new_config.lu ? 0 : LIBXSMM_UP(m_max / new_config.lu, OPENCL_LIBSMM_VMIN)) : atoi(env_bm)); /* two defaults for new_config parameters: 1st - regular, 2nd - BS=1 kernel */ new_config.bm = (0 >= blockm ? (0 == kernel_idx ? (0 != defaults ? LIBXSMM_MIN(OPENCL_LIBSMM_DEFAULT_BM, m_max) : LIBXSMM_CLMP(config->bm, 1, m_max)) : LIBXSMM_MIN(OPENCL_LIBSMM_DEFAULT_BM, m_max)) : LIBXSMM_MIN(blockm, m_max)); new_config.bn = (0 >= blockn ? (0 == kernel_idx ? (0 != defaults ? LIBXSMM_MIN(OPENCL_LIBSMM_DEFAULT_BN, n_max) : LIBXSMM_CLMP(config->bn, 1, n_max)) : LIBXSMM_MIN(OPENCL_LIBSMM_DEFAULT_BN, n_max)) : LIBXSMM_MIN(blockn, n_max)); new_config.bk = (0 >= blockk ? (0 != defaults ? default_bk : LIBXSMM_CLMP(config->bk, 1, m_max)) : LIBXSMM_MIN(blockk, m_max)); new_config.ws = (0 >= wgmin ? (0 == kernel_idx ? (0 != defaults ? LIBXSMM_MAX(m_max, n_max) : LIBXSMM_CLMP(config->ws, 1, n_max * m_max)) : LIBXSMM_MAX(m_max, n_max)) : LIBXSMM_MIN(wgmin, n_max * m_max)); new_config.wg = LIBXSMM_CLMP( (NULL == env_wg || '\0' == *env_wg) ? (0 != defaults ? default_wg : config->wg) : atoi(env_wg), -2, 2); new_config.nz = LIBXSMM_CLMP( (NULL == env_nz || '\0' == *env_nz) ? (0 != defaults ? /*default*/ 0 : config->nz) : atoi(env_nz), 0, 1); new_config.al = LIBXSMM_CLMP(/* bug: AL=1 */ (NULL == env_al || '\0' == *env_al) ? (0 == (64 & c_dbcsr_acc_opencl_config.wa) ? (0 != defaults ? 0 : config->al) : 0) : atoi(env_al), 0, 1); new_config.tb = LIBXSMM_CLMP( (NULL == env_tb || '\0' == *env_tb) ? (0 != defaults ? /*default*/ 0 : config->tb) : atoi(env_tb), 0, 1); new_config.tc = LIBXSMM_CLMP( (NULL == env_tc || '\0' == *env_tc) ? (0 != defaults ? /*default*/ 1 : config->tc) : atoi(env_tc), 0, 1); new_config.ap = LIBXSMM_CLMP( (NULL == env_ap || '\0' == *env_ap) ? (0 != defaults ? /*default*/ 0 : config->ap) : atoi(env_ap), 0, 1); new_config.aa = LIBXSMM_CLMP(/* bug: AA=2 XF=1 */ (NULL == env_aa || '\0' == *env_aa) ? (0 != defaults ? default_aa : config->aa) : atoi(env_aa), 0, (0 == (32 & c_dbcsr_acc_opencl_config.wa) || 0 == new_config.flags) ? 2 : 1); new_config.ab = LIBXSMM_CLMP( (NULL == env_ab || '\0' == *env_ab) ? (0 != defaults ? default_ab : config->ab) : atoi(env_ab), 0, 2); new_config.ac = LIBXSMM_CLMP( (NULL == env_ac || '\0' == *env_ac) ? (0 != defaults ? default_ac : config->ac) : atoi(env_ac), 0, 1); if (0 >= new_config.s) new_config.s = stack_size; if (0 == kernel_idx || 1 >= new_config.bs) new_config.bs = bs; nbm = (m_max + new_config.bm - 1) / new_config.bm; nbn = (n_max + new_config.bn - 1) / new_config.bn; new_config.wgsize[kernel_idx] = LIBXSMM_MAX(nbm * nbn, new_config.ws); if (0 != new_config.wg) { if (0 != c_dbcsr_acc_opencl_config.device.wgsize[2]) { /* subgroups supported */ if (new_config.wgsize[kernel_idx] <= c_dbcsr_acc_opencl_config.device.wgsize[2]) { sgs = c_dbcsr_acc_opencl_config.device.wgsize[2]; } else if (new_config.wgsize[kernel_idx] <= c_dbcsr_acc_opencl_config.device.wgsize[1]) { sgs = c_dbcsr_acc_opencl_config.device.wgsize[1]; } } wgsize_prf = LIBXSMM_UP(new_config.wgsize[kernel_idx], 0 != sgs ? sgs : c_dbcsr_acc_opencl_config.device.wgsize[1]); } else { /* cover exactly */ wgsize_prf = new_config.wgsize[kernel_idx]; } if (2 <= new_config.wg) wgsize_prf = LIBXSMM_UP2POT(wgsize_prf); if (wgsize_prf < (2 * new_config.wgsize[kernel_idx])) new_config.wgsize[kernel_idx] = wgsize_prf; /* limit */ assert(1 <= bs && 0 < new_config.wgsize[kernel_idx] && 0 < wgsize_prf); /* ensure minimum requested WG-size */ while ((nbm * nbn) < new_config.ws && (nbm < m_max || nbn < n_max)) { if (nbn < n_max) ++nbn; else if (nbm < m_max) ++nbm; } if ((nbm * nbn) < new_config.ws) { new_config.bn = (n_max + nbn - 1) / nbn; new_config.bm = (m_max + nbm - 1) / nbm; new_config.wgsize[kernel_idx] = (2 > new_config.wg ? (nbm * nbn) : ((int)LIBXSMM_UP2POT(nbm * nbn))); } else { /* reset */ nbm = (m_max + new_config.bm - 1) / new_config.bm; nbn = (n_max + new_config.bn - 1) / new_config.bn; } /* limit WG-size to maximum WG-size */ while (c_dbcsr_acc_opencl_config.device.wgsize[0] < new_config.wgsize[kernel_idx] && (new_config.bm < m_max || new_config.bn < n_max)) { if (new_config.bn < n_max) { ++new_config.bn; nbn = (n_max + new_config.bn - 1) / new_config.bn; } else if (new_config.bm < m_max) { ++new_config.bm; nbm = (m_max + new_config.bm - 1) / new_config.bm; } new_config.wgsize[kernel_idx] = (2 > new_config.wg ? (nbm * nbn) : ((int)LIBXSMM_UP2POT(nbm * nbn))); } if (new_config.wgsize[kernel_idx] <= c_dbcsr_acc_opencl_config.device.wgsize[0]) { /* SMM can be handled by device */ const char* const cmem = (EXIT_SUCCESS != opencl_libsmm_use_cmem(c_dbcsr_acc_opencl_config.device.id) ? "global" : "constant"); const char* const env_nrepeat = getenv("SMM_NREPEAT"); const int typesize = OPENCL_LIBSMM_TYPESIZE(datatype); const int slm_a = (1 != new_config.aa ? 0 : (LIBXSMM_ISPOT(k_max * typesize) + 1)); const int slm_b = (1 != new_config.ab ? 0 : (LIBXSMM_ISPOT(k_max * typesize) + 1)); const int slm_c = (1 != new_config.ac ? 0 : (LIBXSMM_ISPOT(m_max * typesize) + 1)); /* compose build parameters and flags */ nchar = LIBXSMM_SNPRINTF(build_params, sizeof(build_params), "-DT=%s -DGPU=%u -DGLOBAL=%s -DSWG=%i -DSGS=%i -DFN=%s -DREPEAT=%i -DLU=%i " "-DSM=%i -DSN=%i -DSK=%i -DBS=%i -DVL=%i %s -DBM=%i -DBN=%i -DBK=%i " "%s %s %s %s %s %s %s %s ", /* space! */ tname, CL_DEVICE_TYPE_GPU == c_dbcsr_acc_opencl_config.device.type, cmem, (int)new_config.wgsize[kernel_idx], (int)sgs, fname, NULL == env_nrepeat ? 1 : atoi(env_nrepeat), new_config.lu, m_max, n_max, k_max, bs, OPENCL_LIBSMM_VMIN, bs == new_config.bs ? "-DBSC" : "", new_config.bm, new_config.bn, new_config.bk, 0 == new_config.tb ? "" : "-DTRACK_B", 0 != new_config.tc ? "-DTRACK_C" : "", 0 == new_config.nz ? "" : "-DATOMIC_INC_NZ", 0 == new_config.al ? "" : "-DAL", 0 == new_config.ap ? "" : "-DSLM_P", 0 == new_config.aa ? "" : (1 == slm_a ? "-DSLM_A=1" : (0 != slm_a ? "-DSLM_A=2" : "-DREG_A")), 0 == new_config.ab ? "" : (1 == slm_b ? "-DSLM_B=1" : (0 != slm_b ? "-DSLM_B=2" : "-DREG_B")), 0 == new_config.ac ? "" : (1 == slm_c ? "-DSLM_C=1" : "-DSLM_C=2")); /* apply support for FP-atomics */ if (0 < nchar && (int)sizeof(build_params) > nchar) { nchar = c_dbcsr_acc_opencl_flags_atomics(&c_dbcsr_acc_opencl_config.device, tkind, extensions, &nextensions, build_params + nchar, sizeof(build_params) - nchar); } else result = EXIT_FAILURE; if (0 < nchar && (int)sizeof(build_params) > nchar) { const char* const cl_debug = ((0 != c_dbcsr_acc_opencl_config.debug && 0 != c_dbcsr_acc_opencl_config.device.intel && CL_DEVICE_TYPE_CPU != c_dbcsr_acc_opencl_config.device.type) ? "-gline-tables-only" : ""); nchar = LIBXSMM_SNPRINTF(buffer, sizeof(buffer), "%s %s %s %s", (0 == new_config.flags || 0 == c_dbcsr_acc_opencl_config.device.intel || CL_DEVICE_TYPE_GPU != c_dbcsr_acc_opencl_config.device.type) ? "" : intel_xf, cl_debug, 0 == c_dbcsr_acc_opencl_config.debug ? "-cl-fast-relaxed-math -cl-denorms-are-zero" : "", NULL == env_cl ? "" : env_cl); if (0 >= nchar || (int)sizeof(buffer) <= nchar) result = EXIT_FAILURE; } else result = EXIT_FAILURE; } else { /* matrix-size causes too large WG-size */ result = EXIT_FAILURE; } if (EXIT_SUCCESS == result) { const char* const env_kernel = getenv("OPENCL_LIBSMM_SMM_KERNEL"); result = c_dbcsr_acc_opencl_kernel(NULL == env_kernel ? 0 : 1, NULL == env_kernel ? OPENCL_KERNELS_SOURCE_MULTIPLY : env_kernel, fname, build_params, buffer, NULL /*cl_try*/, NULL /*cl_try_ok*/, extensions, nextensions, new_config.kernel + kernel_idx); if (EXIT_SUCCESS == result) { size_t wgsize_max_kernel = c_dbcsr_acc_opencl_config.device.wgsize[0]; result = clGetKernelWorkGroupInfo(new_config.kernel[kernel_idx], c_dbcsr_acc_opencl_config.device.id, CL_KERNEL_WORK_GROUP_SIZE, sizeof(size_t), &wgsize_max_kernel, NULL); if (EXIT_SUCCESS == result) { assert(0 < new_config.wgsize[kernel_idx] && 0 < wgsize_max_kernel); assert(wgsize_max_kernel <= c_dbcsr_acc_opencl_config.device.wgsize[0]); if (new_config.wgsize[kernel_idx] <= wgsize_max_kernel) { /* check planned WG-size vs kernel-specific WG-size */ if (NULL == config || NULL == config->kernel[kernel_idx]) { config = (opencl_libsmm_smm_t*)libxsmm_xregister(&key, sizeof(key), sizeof(new_config), &new_config); } if (NULL != config) { # if !defined(OPENCL_LIBSMM_VALIDATE_SMM) if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { LIBXSMM_STDIO_ACQUIRE(); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); fprintf(stderr, "INFO ACC/LIBSMM: SMM-kernel "); opencl_libsmm_write_smm_params( stderr, 0 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_smm_params( stderr, 0 /*only_key*/, &key, &new_config, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " gen=%.1f ms\n", 1E3 * duration); LIBXSMM_STDIO_RELEASE(); } # endif } /* failed to register config */ else result = EXIT_FAILURE; } else { if (0 != c_dbcsr_acc_opencl_config.verbosity) { fprintf(stderr, "ERROR LIBSMM: tile-size causes too large WG-size (min(%u,%u) < %u)!\n", (unsigned int)wgsize_max_kernel, (unsigned int)c_dbcsr_acc_opencl_config.device.wgsize[0], (unsigned int)new_config.wgsize[kernel_idx]); } result = EXIT_FAILURE; /* tile-size causes too large WG-size */ } } } # if defined(NDEBUG) else if (2 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { LIBXSMM_STDIO_ACQUIRE(); fprintf(stderr, "WARNING: SMM-kernel "); opencl_libsmm_write_smm_params( stderr, 0 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_smm_params( stderr, 0 /*only_key*/, &key, &new_config, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " failed to compile!\n"); LIBXSMM_STDIO_RELEASE(); } # endif } } /* insufficient device capabilities */ else result = EXIT_FAILURE; } /* remove configuration from registry to avoid infinitely retrying code generation */ if (EXIT_SUCCESS != result && NULL != config) { libxsmm_xrelease(&key, sizeof(key)); } # if defined(__DBCSR_ACC) c_dbcsr_timestop(&routine_handle); # endif } assert(EXIT_SUCCESS != result || (NULL != config && NULL != config->kernel[kernel_idx])); assert(EXIT_SUCCESS != result || (1 <= config->bm && config->bm <= m_max)); assert(EXIT_SUCCESS != result || (1 <= config->bn && config->bn <= n_max)); assert(EXIT_SUCCESS != result || (1 <= config->bk && config->bk <= m_max)); assert(EXIT_SUCCESS != result || (1 <= config->ws && config->ws <= (m_max * n_max))); assert(EXIT_SUCCESS != result || (-2 <= config->wg && 2 >= config->wg)); assert(EXIT_SUCCESS != result || (-2 <= config->lu /*&& 2 >= config->lu*/)); assert(EXIT_SUCCESS != result || (0 <= config->nz && 1 >= config->nz)); assert(EXIT_SUCCESS != result || (0 <= config->al && 1 >= config->al)); assert(EXIT_SUCCESS != result || (0 <= config->tb && 1 >= config->tb)); assert(EXIT_SUCCESS != result || (0 <= config->tc && 1 >= config->tc)); assert(EXIT_SUCCESS != result || (0 <= config->ap && 1 >= config->ap)); assert(EXIT_SUCCESS != result || (0 <= config->aa && 2 >= config->aa)); assert(EXIT_SUCCESS != result || (0 <= config->ab && 2 >= config->ab)); assert(EXIT_SUCCESS != result || (0 <= config->ac && 1 >= config->ac)); assert(EXIT_SUCCESS != result || (1 <= config->wgsize[kernel_idx])); assert(EXIT_SUCCESS != result || (1 <= config->s && 1 <= config->bs)); if (EXIT_SUCCESS == result) { cl_event event, *const perf_event = ((c_dbcsr_acc_opencl_timer_host == c_dbcsr_acc_opencl_config.timer || (0 <= c_dbcsr_acc_opencl_config.verbosity && 2 >= c_dbcsr_acc_opencl_config.verbosity)) ? NULL : &event); size_t work_size; # if defined(OPENCL_LIBSMM_VALIDATE_SMM) /* validate result (implies readback from device and performance penalty) */ int* pinp = NULL; char *ainp = NULL, *binp = NULL, *test = NULL, *gold = NULL, *btrn = NULL; const libxsmm_datatype precision = (dbcsr_type_real_8 == datatype ? LIBXSMM_DATATYPE_F64 : (dbcsr_type_real_4 == datatype ? LIBXSMM_DATATYPE_F32 : LIBXSMM_DATATYPE_UNSUPPORTED)); const int typesize = OPENCL_LIBSMM_TYPESIZE(datatype); libxsmm_xmmfunction kernel_cpu = {NULL}; size_t psize, asize, bsize, csize; void* scratch = NULL; if (EXIT_SUCCESS == clGetMemObjectInfo(info_stack.memory, CL_MEM_SIZE, sizeof(size_t), &psize, NULL) && EXIT_SUCCESS == clGetMemObjectInfo(info_adata.memory, CL_MEM_SIZE, sizeof(size_t), &asize, NULL) && EXIT_SUCCESS == clGetMemObjectInfo(info_bdata.memory, CL_MEM_SIZE, sizeof(size_t), &bsize, NULL) && EXIT_SUCCESS == clGetMemObjectInfo(info_cdata.memory, CL_MEM_SIZE, sizeof(size_t), &csize, NULL)) { libxsmm_descriptor_blob blob; libxsmm_gemm_descriptor* const desc = OPENCL_LIBSMM_DESCINIT( &blob, precision, m_max, n_max, k_max, m_max, k_max, m_max, LIBXSMM_GEMM_FLAG_NONE, LIBXSMM_PREFETCH_NONE); const size_t scratch_size = psize + asize + bsize + csize + csize + k_max * n_max * typesize + 5 * (LIBXSMM_ALIGNMENT - 1) /*alignments*/; scratch = OPENCL_LIBSMM_VALIDATE_SCRATCH(scratch_size, LIBXSMM_ALIGNMENT); if (NULL != desc && NULL != scratch) { pinp = (int*)scratch; ainp = (char*)LIBXSMM_UP2((uintptr_t)pinp + psize, LIBXSMM_ALIGNMENT); binp = (char*)LIBXSMM_UP2((uintptr_t)ainp + asize, LIBXSMM_ALIGNMENT); test = (char*)LIBXSMM_UP2((uintptr_t)binp + bsize, LIBXSMM_ALIGNMENT); gold = (char*)LIBXSMM_UP2((uintptr_t)test + csize, LIBXSMM_ALIGNMENT); btrn = (char*)LIBXSMM_UP2((uintptr_t)gold + csize, LIBXSMM_ALIGNMENT); ACC_OPENCL_CHECK( c_dbcsr_acc_memcpy_d2h(dev_param_stack, pinp, psize, stream), "transfer validation param-data", result); ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_a_data, ainp, asize, stream), "transfer validation a-data", result); ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_b_data, binp, bsize, stream), "transfer validation b-data", result); ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_c_data, gold, csize, stream), "transfer validation c-data", result); kernel_cpu = libxsmm_xmmdispatch(desc); assert(NULL != kernel_cpu.xmm); } else result = EXIT_FAILURE; } else result = EXIT_FAILURE; # endif /* scale intra-kernel batchsize according to stacksize */ if (0 == kernel_idx && 1 < config->bs && stack_size < config->s) { # if defined(OPENCL_LIBSMM_BS_MIN) const int config_bs = LIBXSMM_MAX(config->bs, OPENCL_LIBSMM_BS_MIN); # else const int config_bs = config->bs; # endif bs = (stack_size * config_bs + config->s - 1) / (config->s - 1); if (config->bs < bs) bs = config->bs; } /* adjust launchsize according to intra-kernel batchsize */ work_size = ((stack_size + bs - 1) / bs) * config->wgsize[kernel_idx]; /* calling clSetKernelArg/clEnqueueNDRangeKernel must be consistent */ ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel[kernel_idx], 0, info_cdata.memory), "set C-matrix argument of SMM-kernel", result); ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel[kernel_idx], 1, info_adata.memory), "set A-matrix argument of SMM-kernel", result); ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel[kernel_idx], 2, info_bdata.memory), "set B-matrix argument of SMM-kernel", result); ACC_OPENCL_CHECK(c_dbcsr_acc_opencl_set_kernel_ptr(config->kernel[kernel_idx], 3, info_stack.memory), "set batch-list argument of SMM-kernel", result); if (0 == kernel_idx) { assert(bs <= config->bs); ACC_OPENCL_CHECK(clSetKernelArg(config->kernel[kernel_idx], 4, sizeof(int), &stack_size), "set stacksize argument of SMM-kernel", result); ACC_OPENCL_CHECK( clSetKernelArg(config->kernel[kernel_idx], 5, sizeof(int), &bs), "set minibatch argument of SMM-kernel", result); } ACC_OPENCL_CHECK(clEnqueueNDRangeKernel(str->queue, config->kernel[kernel_idx], 1 /*work_dim*/, NULL /*offset*/, &work_size, config->wgsize + kernel_idx, 0, NULL, perf_event), "launch SMM-kernel", result); /* eventually update performance counters inside of locked region */ # if !defined(OPENCL_LIBSMM_VALIDATE_SMM) if (3 <= c_dbcsr_acc_opencl_config.verbosity || 0 > c_dbcsr_acc_opencl_config.verbosity) { if (NULL != perf_event) { cl_ulong begin = 0, end = 0; clWaitForEvents(1, perf_event); ACC_OPENCL_CHECK(clGetEventProfilingInfo(*perf_event, CL_PROFILING_COMMAND_START, sizeof(cl_ulong), &begin, NULL), "query kernel start time", result); ACC_OPENCL_CHECK(clGetEventProfilingInfo(*perf_event, CL_PROFILING_COMMAND_END, sizeof(cl_ulong), &end, NULL), "query kernel end time", result); duration = 1E-9 * LIBXSMM_DELTA(begin, end); /* Nanoseconds->seconds */ } else { clFinish(str->queue); duration = libxsmm_timer_duration(start, libxsmm_timer_tick()); /* seconds */ } if (EXIT_SUCCESS == result) { const double gflops = 1E-9 * (2ULL * m_max * n_max * k_max * stack_size) / duration; LIBXSMM_STDIO_ACQUIRE(); fprintf(stderr, "INFO ACC/LIBSMM: SMM-kernel "); opencl_libsmm_write_smm_params( stderr, 1 /*only_key*/, &key, NULL /*config*/, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, "="); opencl_libsmm_write_smm_params(stderr, 1 /*only_key*/, &key, config, NULL /*delim*/, NULL /*begin*/, NULL /*close*/); fprintf(stderr, " ss=%i cur=%.1f GFLOPS/s dur=%.2g ms\n", stack_size, gflops, 1E3 * duration); LIBXSMM_STDIO_RELEASE(); } } # endif # if defined(OPENCL_LIBSMM_VALIDATE_SMM) ACC_OPENCL_CHECK(c_dbcsr_acc_memcpy_d2h(dev_c_data, test, csize, stream), "transfer validation test", result); ACC_OPENCL_CHECK(c_dbcsr_acc_stream_sync(stream), "sync stream", result); if (EXIT_SUCCESS == result) { const char* const env_tol = getenv("OPENCL_LIBSMM_SMM_TOLERANCE"); const double tolerance = ((NULL == env_tol || '\0' == *env_tol) ? 1E-3 : atof(env_tol)); const int* const params = pinp + (4 <= nparams ? (nparams - 4) : 0); char print_buffer[2048] = ""; int print_offset = 0; size_t i; if (0 != c_dbcsr_acc_opencl_config.verbosity) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, "libsmm_acc_process(size=%i, type=%s, m=%i, n=%i, k=%i, max=%i, stream=%p)", stack_size, dbcsr_type_real_8 == datatype ? "f64" : (dbcsr_type_real_4 == datatype ? "f32" : "unknown"), m_max, n_max, k_max, max_kernel_dim, stream); } for (i = 0; i < ((size_t)stack_size * nparams); i += nparams) { const size_t ia = (size_t)(params[i + 0] - 1) * typesize; const size_t ib = (size_t)(params[i + 1] - 1) * typesize; const size_t ic = (size_t)(params[i + 2] - 1) * typesize; assert(ia < asize && ib < bsize && ic < csize); libxsmm_otrans(btrn, binp + ib, typesize, n_max, k_max, n_max, k_max); kernel_cpu.xmm(ainp + ia, btrn, gold + ic); } /* some result may be validated multiple times in case of duplicated c-indexes */ for (i = 0; i < ((size_t)stack_size * nparams); i += nparams) { const size_t ic = (size_t)(params[i + 2] - 1) * typesize; double epsilon = 0; libxsmm_matdiff_info diff; libxsmm_matdiff( &diff, (libxsmm_datatype)precision, m_max, n_max, gold + ic, test + ic, &m_max /*ldref*/, &m_max /*ldtst*/); # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER epsilon = libxsmm_matdiff_epsilon(&diff); # else epsilon = diff.normf_rel; # endif if (tolerance < epsilon) { if (0 == c_dbcsr_acc_opencl_config.verbosity) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, "libsmm_acc_process(size=%i, type=%s, m=%i, n=%i, k=%i, max=%i, stream=%p)", stack_size, dbcsr_type_real_8 == datatype ? "f64" : (dbcsr_type_real_4 == datatype ? "f32" : "unknown"), m_max, n_max, k_max, max_kernel_dim, stream); } # if LIBXSMM_VERSION4(1, 17, 0, 0) < LIBXSMM_VERSION_NUMBER if (LIBXSMM_NOTNAN(diff.v_tst)) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => ERROR diff=%g (|%g-%g|=%g)\n", epsilon, diff.v_ref, diff.v_tst, diff.linf_abs); } else # endif { print_offset += LIBXSMM_SNPRINTF( print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => ERROR diff=%g\n", epsilon); } # if defined(OPENCL_LIBSMM_VALIDATE_EXIT) exit(EXIT_FAILURE); # else result = EXIT_FAILURE; break; # endif } } if (0 != c_dbcsr_acc_opencl_config.verbosity && EXIT_SUCCESS == result) { print_offset += LIBXSMM_SNPRINTF(print_buffer + print_offset, sizeof(print_buffer) - print_offset, " => OK\n"); } LIBXSMM_STDIO_ACQUIRE(); fputs(print_buffer, stderr); LIBXSMM_STDIO_RELEASE(); } libxsmm_free(scratch); # elif defined(NDEBUG) LIBXSMM_UNUSED(nparams); # endif # if defined(NDEBUG) LIBXSMM_UNUSED(host_param_stack); # endif } ACC_OPENCL_ATOMIC_RELEASE(lock); } } else if (0 < stack_size) { /* inhomogeneous, large kernel, or unsupported datatype */ return -1; /* TODO: document result code to trigger host-fallback */ } ACC_OPENCL_RETURN(result); } int c_calculate_norms(const double* mat, int nblks, const int* offsets, const int* nelems, float* norms, void* stream_ptr) { LIBXSMM_UNUSED(mat); LIBXSMM_UNUSED(nblks); LIBXSMM_UNUSED(offsets); LIBXSMM_UNUSED(nelems); LIBXSMM_UNUSED(norms); LIBXSMM_UNUSED(stream_ptr); return -1; } # if defined(__cplusplus) } # endif #endif /*__OPENCL*/ dbcsr-2.8.0/src/acc/opencl/smm/opencl_libsmm.h000066400000000000000000000114161472627742600212270ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: BSD-3-Clause */ /*------------------------------------------------------------------------------------------------*/ #ifndef OPENCL_LIBSMM_H #define OPENCL_LIBSMM_H #include "../../acc_libsmm.h" #include "../acc_opencl.h" /* Inplace-transpose by default (corresponding environment variable exists also) */ #if !defined(OPENCL_LIBSMM_TRANS_INPLACE) && 0 # define OPENCL_LIBSMM_TRANS_INPLACE #endif /* Validate kernels (1: OPENCL_LIBSMM_VALIDATE_SMM, 2: OPENCL_LIBSMM_VALIDATE_TRANS) */ #if !defined(OPENCL_LIBSMM_VALIDATE) && 0 # define OPENCL_LIBSMM_VALIDATE 1 #endif #if !defined(OPENCL_LIBSMM_F32_OFF) && defined(__DBCSR_ACC) && 0 # define OPENCL_LIBSMM_F32_OFF #endif #if !defined(OPENCL_LIBSMM_F32) && !defined(OPENCL_LIBSMM_F32_OFF) # define OPENCL_LIBSMM_F32 #endif #if !defined(OPENCL_LIBSMM_F64) && !defined(OPENCL_LIBSMM_F64_OFF) # define OPENCL_LIBSMM_F64 #endif #if defined(__cplusplus) extern "C" { #endif /** Type for querying transpose kernel configuration. */ typedef struct opencl_libsmm_transkey_t { libsmm_acc_data_t type; /* must be the 1st data member */ int m, n; } opencl_libsmm_transkey_t; /** Type for transpose kernel configuration. */ typedef struct opencl_libsmm_trans_t { cl_kernel kernel; /* must be the 1st data member */ size_t wgsize; } opencl_libsmm_trans_t; /** Type for querying SMM-kernel configuration. */ typedef struct opencl_libsmm_smmkey_t { libsmm_acc_data_t type; /* must be the 1st data member */ int m, n, k; /* device matching configuration (parameters) */ unsigned int devuid; } opencl_libsmm_smmkey_t; /** Type for SMM-kernel configuration. */ typedef struct opencl_libsmm_smm_t { cl_kernel kernel[2]; /* must be the 1st data member */ size_t wgsize[2]; double gflops; /* (pseudo-)parameters (either pretuned or determined) */ int s, bs, bm, bn, bk, ws, wg, lu, nz, al, tb, tc, ap, aa, ab, ac, flags; } opencl_libsmm_smm_t; /** Type to collect statistics about tuned SMM-kernels */ typedef struct opencl_libsmm_perfest_t { double gf_ai_sratio_max, gf_ai_sratio_sumlog, gf_ai_sratio_kahan; double gf_ai_dratio_max, gf_ai_dratio_sumlog, gf_ai_dratio_kahan; size_t scount, dcount; } opencl_libsmm_perfest_t; /** If buffers are hinted for non-concurrent writes aka "OpenCL constant". */ int opencl_libsmm_use_cmem(cl_device_id device); /** * TRANS-kernel: write key and tunables into a (file-)stream. * If config=NULL, key/parameter names are written. The arguments * delim, begin, and close are optional as well (can be NULL). * With only the key being written the config still controls * if values or names are written. * Returns the number of characters written (negative if error). */ int opencl_libsmm_write_trans_params(FILE* stream, int only_key, const opencl_libsmm_transkey_t* key, const opencl_libsmm_trans_t* config, const char* delim, const char* begin, const char* close); /** * SMM-kernel: write key and tunables into a (file-)stream. * The environment variable OPENCL_LIBSMM_SMM_PARAMS="" * reproduces a configuration. If config=NULL, key/parameter * names are written. The arguments delim, begin, and close * are optional as well (can be NULL). * With only the key being written the config still controls * if values or names are written. * Returns the number of characters written (negative if error). */ int opencl_libsmm_write_smm_params(FILE* stream, int only_key, const opencl_libsmm_smmkey_t* key, const opencl_libsmm_smm_t* config, const char* delim, const char* begin, const char* close); /** Tokenize parambuf and initialize key/value pair. */ int opencl_libsmm_read_smm_params(char* parambuf, opencl_libsmm_smmkey_t* key, opencl_libsmm_smm_t* value, opencl_libsmm_perfest_t* perfest, char* device, int* key_ok); #if defined(OPENCL_LIBSMM_VALIDATE) && defined(_DEBUG) void opencl_libsmm_print_matrix(FILE* ostream, const char* label, libsmm_acc_data_t type, const void* mat, int m, int n); #endif c_dbcsr_acc_bool_t libsmm_acc_process_suitable( c_dbcsr_acc_bool_t def_mnk, libsmm_acc_data_t datatype, int stack_size, int m_max, int n_max, int k_max, int max_kernel_dim); #if defined(__cplusplus) } #endif #endif /*OPENCL_LIBSMM_H*/ dbcsr-2.8.0/src/acc/opencl/smm/opencl_test.sh000077500000000000000000000025731472627742600211150ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### HERE="$(cd "$(dirname "$0")" && pwd -P)" TEST=acc_bench_smm EXE=${HERE}/../../${TEST} if [ ! -e "$1" ]; then >&2 echo "USAGE: $0 logfile" exit 1 fi if [ ! -e "${EXE}" ]; then >&2 echo "ERROR: please build ${TEST}!" exit 1 fi sed -n "s/FAILED\[..*\] \(..*\): \(..*\)/\1 \2/p" "$1" | while read -r LINE; do read -r MNK KEYVALS <<<"${LINE}" EXPORT="" for KEYVAL in ${KEYVALS}; do EXPORT="${EXPORT} OPENCL_LIBSMM_SMM_${KEYVAL}" done if [ "${EXPORT}" ]; then echo "${MNK}: ${KEYVALS}" eval "${EXPORT} ${EXE} ${MNK} 2>&1" | sed "s/^/ /" fi done dbcsr-2.8.0/src/acc/opencl/smm/params/000077500000000000000000000000001472627742600175135ustar00rootroot00000000000000dbcsr-2.8.0/src/acc/opencl/smm/params/README.md000066400000000000000000000016441472627742600207770ustar00rootroot00000000000000# Tuned Parameters The OpenCL based implementation of LIBSMM supports default kernel-parameters, i.e., kernels can be successfuly generated for every requested multiplication/matrix shape (M, N, K) within the definition of a "Small Matrix Multiplication" (maximum M, N, and K). Tuned parameters targeting different devices can co-exist and can be embeded into the same executable, i.e., the executable does not depend on a particular build-path or location of parameter-files. Parameters are selected by matching against a device-ID with fallback to the "best-matching" parameters. The device-ID can be based on a vendor-specific function to identify a certain device or is generated from device's name as exposed by the OpenCL API. Parameters can be loaded from a CSV-file at runtime (`OPENCL_LIBSMM_SMM_PARAMS` environment variable) and thereby disable matching devices, i.e., parameters loaded this way will take precedence. dbcsr-2.8.0/src/acc/opencl/smm/params/tune_multiply_A100.csv000066400000000000000000000623151472627742600236320ustar00rootroot00000000000000DEVICE;TYPEID;M;N;K;S;GFLOPS;BS;BM;BN;BK;WS;WG;LU;NZ;AL;TB;TC;AP;AA;AB;AC NVIDIA A100 80GB PCIe [0x1f79];3;2;2;2;30000;0;9;2;1;2;0;1;-1;0;0;0;1;0;2;0;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;3;3;3;30000;0;9;3;1;3;1;-1;-2;0;0;0;1;0;2;0;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;4;4;4;30000;0;9;1;1;2;1;-1;-2;0;1;0;1;0;2;2;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;4;4;5;30000;0;6;1;1;4;0;1;-1;1;0;0;1;1;2;0;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;4;4;7;30000;0;7;4;1;2;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;4;4;9;30000;0;5;4;1;2;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA A100 80GB PCIe [0x1f79];3;4;4;10;30000;0;6;4;1;4;0;0;-1;1;1;1;1;0;1;2;1;0 NVIDIA A100 80GB PCIe 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[0x3528];3;4;7;13;30000;0;4;4;1;4;7;-2;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;9;4;30000;0;13;4;1;3;9;1;-2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;9;5;30000;0;13;4;1;2;9;-2;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;9;7;30000;0;13;4;1;4;9;0;0;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;9;9;30000;0;10;4;1;2;9;-2;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;9;13;30000;0;5;4;1;4;9;-2;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;10;4;30000;0;13;4;1;4;10;1;0;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;10;10;30000;0;10;4;1;4;10;1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;4;30000;0;16;4;1;2;13;0;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;5;30000;0;13;4;1;2;13;1;-2;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;7;30000;0;15;4;1;1;1;0;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;9;30000;0;10;4;1;2;1;0;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;13;30000;0;12;4;1;4;1;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;17;30000;0;10;4;1;4;1;-2;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;13;32;30000;0;12;4;1;2;1;-1;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;15;4;30000;0;15;4;1;1;1;1;0;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;17;4;30000;0;16;4;1;3;1;1;-1;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;17;5;30000;0;13;4;1;2;1;0;-1;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;17;13;30000;0;14;4;1;2;1;-1;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;17;17;30000;0;9;4;1;4;1;-1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;17;32;30000;0;12;4;1;4;1;1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;25;4;30000;0;14;4;1;3;1;0;-1;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;25;5;30000;0;15;4;1;2;25;1;-2;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;26;4;30000;0;17;4;1;3;1;-1;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;28;4;30000;0;14;4;1;3;1;-1;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;32;4;30000;0;18;4;1;1;1;0;-2;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;4;32;5;30000;0;14;4;1;2;1;-2;-2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;32;13;30000;0;11;4;1;2;1;1;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;32;17;30000;0;8;4;1;2;1;0;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;4;32;32;30000;0;13;4;1;4;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;4;30000;0;14;5;1;2;1;-1;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;5;30000;0;13;5;1;4;1;-2;-1;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;7;30000;0;13;5;1;2;1;0;-2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;9;30000;0;11;5;1;1;1;-2;0;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;13;30000;0;12;5;1;4;5;-1;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;17;30000;0;12;5;1;2;5;1;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;25;30000;0;12;5;1;4;5;0;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;4;32;30000;0;12;5;1;2;5;-1;1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;4;30000;0;15;5;1;2;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;5;30000;0;12;5;1;2;1;1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;7;30000;0;12;5;1;3;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;9;30000;0;12;5;1;2;1;-2;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;13;30000;0;5;5;1;4;1;-2;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;17;30000;0;4;5;1;4;1;0;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;28;30000;0;19;5;1;3;5;-1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;5;32;30000;0;3;5;1;3;1;1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;7;4;30000;0;15;5;1;2;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;7;5;30000;0;13;5;1;4;1;-2;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;7;7;30000;0;10;5;1;2;1;-1;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;7;9;30000;0;10;5;1;2;1;0;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;7;13;30000;0;10;5;1;3;1;-1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;9;4;30000;0;16;5;1;2;1;-1;1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;9;5;30000;0;13;5;1;2;1;1;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;9;7;30000;0;9;5;1;2;1;0;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;9;9;30000;0;10;5;1;2;1;0;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;4;30000;0;16;5;1;2;1;0;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;5;30000;0;15;5;1;2;1;1;-2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;7;30000;0;8;5;1;3;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;13;30000;0;10;5;1;2;1;1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;17;30000;0;12;5;1;2;1;0;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;28;30000;0;5;5;1;2;13;-2;-1;0;1;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;13;32;30000;0;4;5;1;5;1;0;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;17;4;30000;0;18;5;1;2;1;0;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;17;5;30000;0;13;5;1;5;1;-2;-1;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;17;13;30000;0;10;5;1;2;1;-2;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;17;17;30000;0;16;5;1;2;1;-2;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;17;32;30000;0;10;5;1;2;1;-1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;25;4;30000;0;18;5;1;2;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;32;4;30000;0;18;5;1;2;1;1;0;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;5;32;5;30000;0;15;5;1;2;1;1;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;32;13;30000;0;11;5;1;4;1;0;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;32;17;30000;0;11;5;1;5;1;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;5;32;32;30000;0;12;5;1;4;1;0;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;6;6;6;30000;0;10;6;1;2;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;6;6;7;30000;0;12;6;1;6;1;-1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;6;6;8;30000;0;12;6;1;3;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;6;7;6;30000;0;8;6;1;2;1;-2;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;6;7;7;30000;0;10;6;1;2;1;0;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;6;7;8;30000;0;10;6;1;3;1;-2;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;6;8;6;30000;0;8;6;1;2;1;-2;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;6;8;7;30000;0;10;6;1;6;1;1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;6;8;8;30000;0;10;6;1;2;1;0;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;4;4;30000;0;13;7;1;2;1;1;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;4;5;30000;0;11;7;1;2;1;0;-2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;4;7;30000;0;13;7;1;2;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;4;9;30000;0;11;7;1;3;1;-1;2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;4;13;30000;0;12;7;1;7;7;0;-1;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;5;4;30000;0;12;7;1;1;1;0;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;5;5;30000;0;11;7;1;3;1;0;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;5;7;30000;0;12;7;1;4;7;-2;0;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;5;9;30000;0;12;7;1;3;1;-2;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;5;13;30000;0;12;7;1;3;1;-1;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;6;6;30000;0;12;7;1;3;1;0;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;6;7;30000;0;12;7;1;3;1;-1;2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;6;8;30000;0;12;7;1;2;1;1;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;4;30000;0;15;7;1;4;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;5;30000;0;12;7;1;5;1;-2;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;6;30000;0;10;7;1;4;1;-2;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;7;30000;0;10;7;1;6;1;0;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;8;30000;0;12;7;1;5;1;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;9;30000;0;10;7;1;4;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;7;13;30000;0;12;7;1;7;1;-2;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;8;6;30000;0;10;7;1;2;1;-2;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;8;7;30000;0;12;7;1;3;1;0;4;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;8;8;30000;0;10;7;1;7;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;9;4;30000;0;14;7;1;1;1;-2;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;9;5;30000;0;10;7;1;4;1;-1;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;9;7;30000;0;12;7;1;5;1;1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;13;4;30000;0;14;7;1;4;1;1;-1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;13;5;30000;0;13;7;1;5;1;-1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;7;13;7;30000;0;12;7;1;4;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;7;13;13;30000;0;10;7;1;6;1;-2;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;8;6;6;30000;0;11;8;1;7;1;1;0;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;8;6;7;30000;0;12;8;1;6;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;8;6;8;30000;0;11;8;1;1;1;-1;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;8;7;6;30000;0;12;8;1;7;1;-1;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;8;7;7;30000;0;12;8;1;7;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;8;7;8;30000;0;11;8;1;1;1;-1;0;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;8;8;6;30000;0;10;8;1;2;1;0;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;8;8;7;30000;0;12;8;1;2;1;0;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;8;8;8;30000;0;12;8;1;2;1;-2;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;4;4;30000;0;13;9;1;2;1;0;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;4;5;30000;0;13;9;1;7;1;0;0;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;4;7;30000;0;12;9;1;7;1;-2;0;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;4;9;30000;0;10;8;1;7;9;1;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;4;13;30000;0;12;9;1;9;9;-1;-2;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;5;4;30000;0;11;9;1;4;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;5;5;30000;0;13;9;1;9;1;0;0;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;5;7;30000;0;10;8;1;2;9;1;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;5;9;30000;0;5;9;1;8;1;1;2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;7;4;30000;0;12;9;1;2;1;-2;-1;0;0;0;1;0;2;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;7;5;30000;0;8;8;1;9;1;1;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;7;7;30000;0;10;8;1;3;1;-1;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;4;30000;0;17;9;1;7;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;5;30000;0;17;9;1;4;1;-2;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;9;30000;0;12;9;1;4;1;-2;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;16;30000;0;19;9;1;8;1;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;22;30000;0;12;8;1;7;1;0;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;9;32;30000;0;6;9;1;8;1;-2;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;13;4;30000;0;13;9;1;2;1;-2;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;16;9;30000;0;16;9;1;7;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;16;16;30000;0;10;8;1;2;1;0;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;16;22;30000;0;6;8;1;2;1;-2;2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;22;9;30000;0;16;9;1;7;1;0;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;9;22;16;30000;0;12;9;1;5;1;-2;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;22;22;30000;0;15;9;1;8;1;1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;22;32;30000;0;15;9;1;7;1;-1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;32;9;30000;0;16;9;1;6;32;1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;32;22;30000;0;10;9;1;6;32;1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;9;32;32;30000;0;12;9;1;2;32;0;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;10;4;4;30000;0;8;8;1;5;1;0;1;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;10;4;10;30000;0;10;8;1;3;10;0;3;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;10;10;4;30000;0;17;10;1;7;1;0;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;10;10;10;30000;0;12;10;1;7;1;1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;4;30000;0;8;8;1;7;1;1;-1;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;5;30000;0;8;8;1;2;13;-1;2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;7;30000;0;8;8;1;10;1;0;0;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;9;30000;0;9;8;1;10;13;0;2;0;0;0;1;0;0;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;13;30000;0;6;8;1;9;13;-2;6;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;17;30000;0;5;8;1;7;13;0;4;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;4;32;30000;0;12;8;1;13;1;0;2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;4;30000;0;8;8;1;8;1;-2;3;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;5;30000;0;8;8;1;3;1;1;2;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;7;30000;0;8;8;1;10;1;1;0;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;13;30000;0;9;8;1;5;13;1;-2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;17;30000;0;12;8;1;7;1;-1;-1;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;28;30000;0;3;13;1;3;13;-2;2;0;0;0;1;0;0;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;5;32;30000;0;3;8;1;3;1;0;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;7;4;30000;0;11;8;1;4;1;1;-1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;7;5;30000;0;9;8;1;4;1;0;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;7;7;30000;0;13;8;1;13;1;-2;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;7;13;30000;0;12;8;1;4;1;0;1;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;9;4;30000;0;12;8;1;11;1;1;2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;4;30000;0;17;13;1;11;1;-2;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;5;30000;0;17;13;1;9;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;7;30000;0;16;13;1;4;13;-2;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;13;30000;0;12;13;1;6;1;-1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;17;30000;0;15;13;1;10;1;1;0;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;28;30000;0;19;13;1;13;13;-1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;13;32;30000;0;19;13;1;9;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;17;4;30000;0;17;13;1;10;1;1;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;17;5;30000;0;17;13;1;6;1;-1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;17;13;30000;0;16;13;1;6;1;1;1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;17;17;30000;0;15;13;1;3;1;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;17;32;30000;0;20;13;1;3;1;1;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;32;4;30000;0;21;8;1;13;1;1;2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;32;5;30000;0;17;13;1;5;1;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;32;13;30000;0;18;13;1;2;1;-1;-2;0;0;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;13;32;17;30000;0;19;8;1;4;1;0;3;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;13;32;32;30000;0;15;13;1;11;1;0;-1;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;14;14;14;30000;0;16;14;1;14;14;1;-2;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;14;14;55;30000;0;20;14;1;7;14;-1;2;0;1;0;1;0;1;1;0;0 NVIDIA GH200 480GB [0x3528];3;14;55;14;30000;0;26;14;1;7;55;-2;1;0;1;0;1;0;1;0;0;0 NVIDIA GH200 480GB [0x3528];3;14;55;55;30000;0;60;14;1;10;55;0;0;0;0;0;1;0;1;2;0;0 NVIDIA GH200 480GB [0x3528];3;15;4;4;30000;0;8;8;1;3;1;1;2;0;0;0;1;0;2;2;0;0 NVIDIA GH200 480GB 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PCIe [0xa32d];3;4;26;4;30000;0;19;4;1;1;1;0;-1;1;0;1;1;1;0;2;0;0 NVIDIA H100 PCIe [0xa32d];3;4;28;4;30000;0;20;4;1;3;1;-1;-1;0;1;1;1;1;2;2;0;0 NVIDIA H100 PCIe [0xa32d];3;4;32;4;30000;0;19;4;1;1;1;0;-2;1;0;0;1;0;2;2;0;0 NVIDIA H100 PCIe [0xa32d];3;4;32;5;30000;0;18;4;1;1;1;0;-2;0;1;1;1;1;0;2;0;0 NVIDIA H100 PCIe [0xa32d];3;4;32;13;30000;0;12;4;1;2;1;-1;1;0;1;0;1;0;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;4;32;17;30000;0;12;4;1;2;1;0;4;0;0;0;1;1;1;0;1;0 NVIDIA H100 PCIe [0xa32d];3;4;32;32;30000;0;15;4;1;4;1;0;1;0;0;0;1;0;1;2;1;0 NVIDIA H100 PCIe [0xa32d];3;5;4;4;30000;0;17;5;1;3;1;-2;-1;1;0;1;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;5;30000;0;14;5;1;2;1;-1;1;0;0;0;1;0;0;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;7;30000;0;14;5;1;2;1;-1;-1;1;0;0;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;9;30000;0;14;5;1;4;1;1;0;0;0;0;1;0;2;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;13;30000;0;11;5;1;2;5;0;-2;0;1;0;1;0;2;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;17;30000;0;11;5;1;2;5;0;3;0;0;0;0;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;25;30000;0;15;5;1;5;5;0;0;0;1;1;0;1;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;4;32;30000;0;12;5;1;5;5;-1;0;0;0;1;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;4;30000;0;15;5;1;2;1;1;-2;0;1;1;1;0;0;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;5;30000;0;14;5;1;5;1;1;-2;0;0;0;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;7;30000;0;6;5;1;5;1;0;-2;1;0;1;1;1;1;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;9;30000;0;5;5;1;2;1;0;-2;1;0;0;1;1;1;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;13;30000;0;5;5;1;4;1;1;-2;1;1;1;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;17;30000;0;6;5;1;5;1;-2;-2;0;0;0;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;5;32;30000;0;6;5;1;4;1;-2;0;1;0;0;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;7;4;30000;0;16;5;1;2;1;0;-1;0;0;1;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;7;5;30000;0;14;5;1;3;1;-2;-2;0;1;0;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;5;7;7;30000;0;5;5;1;4;1;-2;-1;0;0;0;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;5;7;9;30000;0;12;5;1;2;1;-2;0;0;1;0;1;0;0;2;0;0 NVIDIA H100 PCIe 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PCIe [0xa32d];3;6;7;7;30000;0;10;6;1;3;1;-2;-1;0;0;1;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;6;7;8;30000;0;15;6;1;6;1;-2;-1;0;1;0;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;6;8;6;30000;0;10;6;1;3;1;1;-1;0;0;0;1;1;1;0;0;0 NVIDIA H100 PCIe [0xa32d];3;6;8;7;30000;0;10;6;1;5;1;1;0;0;1;0;1;1;1;2;0;0 NVIDIA H100 PCIe [0xa32d];3;6;8;8;30000;0;6;6;1;3;1;-1;-1;0;0;0;1;1;1;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;4;4;30000;0;15;7;1;1;1;0;0;0;0;0;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;4;5;30000;0;11;7;1;2;1;0;3;0;1;1;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;4;7;30000;0;14;7;1;7;1;-2;-1;0;0;0;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;4;9;30000;0;11;7;1;3;1;1;2;0;1;0;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;4;13;30000;0;11;7;1;6;7;0;-2;0;1;0;1;0;2;2;0;0 NVIDIA H100 PCIe [0xa32d];3;7;5;4;30000;0;15;7;1;1;1;-1;-2;0;1;0;1;0;0;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;5;5;30000;0;11;7;1;1;1;-2;0;0;0;0;1;0;2;0;0;0 NVIDIA H100 PCIe [0xa32d];3;7;5;7;30000;0;14;7;1;4;7;0;0;0;0;0;1;0;0;0;0;0 NVIDIA H100 PCIe 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Data Center GPU Max 1550 [0x0bd5];3;2;2;2;30000;0;8;2;1;1;1;-1;0;0;1;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;3;3;1;30000;0;8;3;1;1;1;1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;3;3;3;30000;0;8;3;1;1;1;-1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;4;30000;0;9;4;1;3;1;-1;1;0;1;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;5;30000;0;10;4;1;3;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;7;30000;0;9;4;1;3;1;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;9;30000;0;8;4;1;2;1;-2;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;10;30000;0;8;4;1;1;1;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;13;30000;0;8;4;1;1;1;0;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;15;30000;0;8;4;1;1;1;0;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;17;30000;0;8;4;1;1;1;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;25;30000;0;8;4;1;1;1;-2;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;26;30000;0;8;4;1;1;1;-1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;28;30000;0;8;4;1;1;1;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;32;30000;0;8;4;1;1;1;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;4;45;30000;0;8;4;1;1;4;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;4;30000;0;10;4;1;1;1;-2;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;5;30000;0;10;4;1;3;1;0;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;7;30000;0;8;4;1;2;1;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;9;30000;0;8;4;1;1;1;1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;13;30000;0;8;4;1;1;1;-2;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;17;30000;0;8;4;1;1;1;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;25;30000;0;8;4;1;1;1;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;26;30000;0;8;4;1;1;5;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;28;30000;0;8;4;1;1;5;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;32;30000;0;8;4;1;1;1;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;5;45;30000;0;8;4;1;1;5;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;4;30000;0;10;4;1;3;1;-1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;5;30000;0;10;4;1;1;1;-1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;7;30000;0;8;4;1;2;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;9;30000;0;8;4;1;1;1;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;13;30000;0;8;4;1;1;1;-2;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;25;30000;0;8;4;1;1;7;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;26;30000;0;8;4;1;1;7;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;28;30000;0;8;4;1;1;7;-1;-2;0;0;0;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;32;30000;0;8;4;1;1;7;-1;-1;0;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;7;45;30000;0;8;4;1;1;7;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;4;30000;0;13;4;1;2;1;-2;-2;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;5;30000;0;14;4;1;4;1;-1;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;7;30000;0;10;4;1;1;1;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;9;30000;0;8;4;1;4;1;1;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;13;30000;0;8;4;1;1;1;-2;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;25;30000;0;8;4;1;1;9;-1;0;0;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;26;30000;0;8;4;1;1;9;-1;-2;0;0;0;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;28;30000;0;8;4;1;1;9;-1;-1;0;1;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;32;30000;0;8;4;1;1;9;-1;0;0;0;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;9;45;30000;0;4;4;1;1;9;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;10;4;30000;0;13;4;1;3;1;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;10;10;30000;0;8;4;1;3;1;-1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;10;15;30000;0;8;4;1;1;10;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;13;4;30000;0;13;4;1;4;1;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;13;5;30000;0;14;4;1;4;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 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[0x0bd5];3;4;15;10;30000;0;10;4;1;3;15;-2;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;15;15;30000;0;8;4;1;1;15;-1;-1;0;0;0;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;17;4;30000;0;14;4;1;4;1;0;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;17;5;30000;0;14;4;1;1;1;0;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;17;13;30000;0;8;4;1;1;1;0;3;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;17;17;30000;0;8;4;1;1;1;-1;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;17;32;30000;0;8;4;1;1;1;1;0;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;4;30000;0;14;4;1;2;1;-2;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;5;30000;0;14;4;1;4;1;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;7;30000;0;14;4;1;3;25;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;9;30000;0;10;4;1;1;25;1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;13;30000;0;8;4;1;1;25;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;25;30000;0;8;4;1;1;25;-2;0;0;1;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;26;30000;0;8;4;1;1;25;-2;0;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;28;30000;0;8;4;1;1;25;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;32;30000;0;8;4;1;1;25;1;-2;0;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;25;45;30000;0;8;4;1;1;25;-1;0;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;26;4;30000;0;15;4;1;3;1;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;26;5;30000;0;15;4;1;2;26;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;26;7;30000;0;14;4;1;1;26;0;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;26;9;30000;0;10;4;1;3;26;1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 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[0x0bd5];3;4;45;9;30000;0;15;4;1;3;45;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;13;30000;0;6;4;1;1;45;1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;25;30000;0;4;4;1;1;45;-1;6;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;26;30000;0;4;4;1;1;45;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;28;30000;0;4;4;1;1;45;0;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;32;30000;0;4;4;1;1;45;-1;5;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;4;45;45;30000;0;3;4;1;1;45;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;4;30000;0;12;5;1;1;1;-1;-2;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;5;30000;0;12;5;1;1;1;1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;7;30000;0;8;5;1;1;1;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;9;30000;0;8;5;1;1;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;13;30000;0;8;5;1;1;1;0;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;17;30000;0;8;5;1;1;1;1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;25;30000;0;8;5;1;1;1;-2;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;26;30000;0;8;5;1;1;5;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;28;30000;0;8;5;1;1;5;-2;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;32;30000;0;8;5;1;1;1;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;4;45;30000;0;8;5;1;1;5;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;4;30000;0;12;5;1;1;1;1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;5;30000;0;10;5;1;4;1;-1;0;0;1;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;7;30000;0;8;5;1;1;1;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;9;30000;0;8;5;1;1;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;13;30000;0;8;5;1;1;1;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;16;30000;0;8;5;1;1;1;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;17;30000;0;8;5;1;1;1;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;20;30000;0;8;5;1;1;5;1;0;0;1;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;24;30000;0;8;5;1;1;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;26;30000;0;8;5;1;1;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;28;30000;0;8;5;1;1;5;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;5;32;30000;0;8;5;1;1;1;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;6;20;30000;0;8;5;1;1;6;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;6;32;30000;0;8;5;1;1;6;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;7;4;30000;0;12;5;1;1;1;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;7;5;30000;0;12;5;1;1;1;-1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;7;7;30000;0;10;5;1;1;1;-2;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;7;9;30000;0;8;5;1;1;1;-1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;7;13;30000;0;8;5;1;1;1;-2;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;9;4;30000;0;16;5;1;5;1;1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;9;5;30000;0;16;5;1;1;1;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;9;7;30000;0;13;5;1;1;1;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;9;9;30000;0;12;5;1;1;1;1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;4;30000;0;16;5;1;1;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;5;30000;0;16;5;1;1;1;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;7;30000;0;14;5;1;1;1;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;13;30000;0;10;5;1;1;1;1;0;0;1;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;16;30000;0;8;5;1;1;1;-2;-1;1;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;17;30000;0;8;5;1;1;1;-1;-1;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;20;30000;0;8;5;1;1;13;-2;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;24;30000;0;8;5;1;1;1;-2;4;1;1;0;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;26;30000;0;8;5;1;1;1;-1;3;0;0;0;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;32;30000;0;8;5;1;1;1;-1;-2;0;0;0;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;13;45;30000;0;8;5;1;1;13;-1;0;0;1;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;14;28;30000;0;8;5;1;1;14;-2;-2;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;16;5;30000;0;16;5;1;5;1;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;16;13;30000;0;14;5;1;1;1;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;16;16;30000;0;15;5;1;1;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;16;24;30000;0;8;5;1;1;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;16;26;30000;0;8;5;1;1;1;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;17;4;30000;0;16;5;1;1;1;0;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;17;5;30000;0;16;5;1;1;1;1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;17;13;30000;0;8;5;1;1;1;-2;0;1;0;0;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;17;17;30000;0;8;5;1;1;1;-1;-2;0;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;17;32;30000;0;8;5;1;1;1;-1;-2;0;0;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;20;5;30000;0;16;5;1;2;20;1;1;0;1;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;20;6;30000;0;14;5;1;1;20;-1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;20;13;30000;0;14;5;1;1;20;-1;-2;0;1;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;20;20;30000;0;8;5;1;1;20;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;20;32;30000;0;8;5;1;1;20;1;-2;0;1;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;5;30000;0;16;5;1;1;1;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;13;30000;0;15;5;1;1;1;0;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;16;30000;0;15;5;1;1;1;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;24;30000;0;14;5;1;1;24;0;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;26;30000;0;15;5;1;1;24;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;24;32;30000;0;8;5;1;1;24;0;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;4;30000;0;18;5;1;1;1;0;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;5;30000;0;18;5;1;1;25;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;7;30000;0;15;5;1;1;25;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;9;30000;0;14;5;1;1;25;0;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;13;30000;0;8;5;1;1;25;0;-1;0;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;25;30000;0;8;5;1;1;25;0;-1;1;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;26;30000;0;8;5;1;1;25;-2;-2;0;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;28;30000;0;8;5;1;1;25;-1;0;0;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;32;30000;0;8;5;1;1;25;1;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;25;45;30000;0;8;5;1;1;25;-1;0;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;4;30000;0;18;5;1;1;26;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;5;30000;0;18;5;1;1;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;7;30000;0;14;5;1;1;26;1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;9;30000;0;14;5;1;1;26;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;13;30000;0;8;5;1;1;1;1;0;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;16;30000;0;8;5;1;1;1;-2;-1;0;1;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;24;30000;0;8;5;1;1;26;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;25;30000;0;8;5;1;1;26;-2;-1;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;26;30000;0;8;5;1;1;26;-1;-2;1;1;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;28;30000;0;8;5;1;1;26;0;-2;1;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;32;30000;0;8;5;1;1;26;-1;0;0;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;26;45;30000;0;8;5;1;1;26;-2;0;0;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;4;30000;0;16;5;1;1;28;-2;-2;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;5;30000;0;17;5;1;1;28;1;1;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;7;30000;0;15;5;1;1;28;-1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;9;30000;0;15;5;1;1;28;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;13;30000;0;14;5;1;1;28;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;28;14;30000;0;10;5;1;1;28;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 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[0x0bd5];3;5;32;13;30000;0;15;5;1;1;1;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;17;30000;0;8;5;1;1;1;-1;-2;0;1;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;20;30000;0;18;5;1;1;32;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;24;30000;0;8;5;1;1;32;-1;0;0;0;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;25;30000;0;8;5;1;1;32;-1;2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;26;30000;0;8;5;1;1;32;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;28;30000;0;8;5;1;1;32;-1;-1;0;1;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;32;30000;0;8;5;1;1;1;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;32;45;30000;0;8;5;1;1;32;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;4;30000;0;17;5;1;3;45;-1;-2;1;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;5;30000;0;15;5;1;5;45;0;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;7;30000;0;15;5;1;4;45;-1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;9;30000;0;15;5;1;3;45;1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;13;30000;0;8;5;1;3;45;-1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;25;30000;0;5;5;1;1;45;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;26;30000;0;6;5;1;1;45;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;28;30000;0;5;5;1;1;45;-1;-2;1;0;1;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;32;30000;0;4;5;1;1;45;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;5;45;45;30000;0;9;5;1;1;45;-2;-1;0;0;0;1;1;0;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;5;20;30000;0;8;6;1;1;6;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;5;32;30000;0;8;6;1;1;6;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;6;6;30000;0;9;6;1;3;1;-2;0;0;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;6;7;30000;0;10;6;1;1;1;-1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;6;8;30000;0;10;6;1;1;1;-2;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;6;20;30000;0;10;6;1;1;6;-2;-2;0;1;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;6;32;30000;0;10;6;1;1;6;-1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;7;6;30000;0;14;6;1;1;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;7;7;30000;0;10;6;1;1;1;-2;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;7;8;30000;0;11;6;1;1;1;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;8;6;30000;0;16;6;1;1;1;-1;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;8;7;30000;0;14;6;1;1;1;-1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;8;8;30000;0;13;6;1;1;1;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;13;20;30000;0;10;6;1;1;13;1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;13;32;30000;0;8;6;1;1;13;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;20;5;30000;0;18;6;1;1;20;-1;1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;20;6;30000;0;15;6;1;1;20;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;20;13;30000;0;14;6;1;1;20;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;20;20;30000;0;8;6;1;1;20;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;20;32;30000;0;8;6;1;1;20;0;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;32;5;30000;0;20;6;1;6;32;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;32;6;30000;0;18;6;1;6;32;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;32;13;30000;0;15;6;1;1;32;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;32;20;30000;0;8;6;1;1;32;-1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;6;32;32;30000;0;8;6;1;1;32;1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;4;30000;0;14;7;1;1;1;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;5;30000;0;14;7;1;3;1;1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;7;30000;0;11;7;1;1;1;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;9;30000;0;10;7;1;1;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;13;30000;0;8;7;1;1;1;-2;1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;25;30000;0;8;7;1;1;7;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;26;30000;0;8;7;1;1;7;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;28;30000;0;8;7;1;1;7;-1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;32;30000;0;8;7;1;1;7;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;4;45;30000;0;8;7;1;1;7;1;0;0;0;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;4;30000;0;14;7;1;1;1;1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;5;30000;0;16;7;1;1;1;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;7;30000;0;10;7;1;1;1;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;9;30000;0;14;7;1;1;1;-2;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;13;30000;0;8;7;1;1;1;-1;0;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;25;30000;0;8;7;1;1;7;1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;26;30000;0;8;7;1;1;7;1;0;0;1;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;28;30000;0;8;7;1;1;7;-2;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;32;30000;0;8;7;1;1;7;-1;0;1;1;0;1;1;2;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;5;45;30000;0;8;7;1;1;7;-2;0;0;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;6;6;30000;0;14;7;1;1;1;-2;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;6;7;30000;0;13;7;1;1;1;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;6;8;30000;0;10;7;1;1;1;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;4;30000;0;14;7;1;1;1;1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;5;30000;0;16;7;1;1;1;-1;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;6;30000;0;16;7;1;1;1;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;7;30000;0;9;7;1;3;1;0;-2;0;1;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;8;30000;0;14;7;1;1;1;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;9;30000;0;13;7;1;1;1;-2;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;13;30000;0;10;7;1;1;1;-1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;25;30000;0;10;7;1;1;7;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;26;30000;0;10;7;1;1;7;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;28;30000;0;8;7;1;1;7;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;32;30000;0;8;7;1;1;7;1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;7;45;30000;0;8;7;1;1;7;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;8;6;30000;0;16;7;1;1;1;-2;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;8;7;30000;0;14;7;1;1;1;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;8;8;30000;0;13;7;1;1;1;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;4;30000;0;16;7;1;2;1;-1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;5;30000;0;16;7;1;1;1;-2;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;7;30000;0;17;7;1;1;1;-1;0;0;1;0;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;9;30000;0;14;7;1;1;9;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;13;30000;0;11;7;1;6;9;-2;1;0;0;0;1;0;1;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;25;30000;0;11;7;1;2;9;-1;-1;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;26;30000;0;11;7;1;6;9;1;-1;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;28;30000;0;8;7;1;1;9;-1;-2;1;0;0;1;1;2;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;32;30000;0;8;7;1;1;9;-1;-2;1;1;0;1;1;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;9;45;30000;0;8;7;1;1;9;1;0;0;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;13;4;30000;0;16;7;1;4;1;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;13;5;30000;0;16;7;1;5;1;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;13;7;30000;0;14;7;1;1;1;0;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;13;13;30000;0;12;7;1;2;1;1;0;0;0;0;1;0;1;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;13;30000;0;15;7;1;3;32;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;25;30000;0;15;7;1;1;32;1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;26;30000;0;15;7;1;1;32;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;28;30000;0;15;7;1;1;32;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;32;30000;0;8;7;1;1;32;0;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;32;45;30000;0;15;7;1;1;32;-1;0;0;0;0;1;0;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;4;30000;0;41;7;1;4;45;1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;5;30000;0;43;7;1;7;45;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;7;30000;0;41;7;1;1;45;0;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;9;30000;0;41;7;1;1;45;1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;13;30000;0;15;7;1;1;45;-1;4;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;25;30000;0;41;7;1;1;45;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;26;30000;0;10;7;1;1;45;0;-2;0;0;0;1;0;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;28;30000;0;8;7;1;1;45;1;-1;0;0;0;1;0;0;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;32;30000;0;8;7;1;1;45;-2;0;1;0;1;1;1;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;7;45;45;30000;0;9;7;1;1;45;1;0;1;0;0;1;1;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;6;6;30000;0;14;8;1;1;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;6;7;30000;0;13;8;1;7;1;0;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;6;8;30000;0;10;8;1;8;1;1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;7;6;30000;0;16;8;1;7;1;1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;7;7;30000;0;13;8;1;2;1;0;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;7;8;30000;0;14;8;1;1;1;1;0;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;8;6;30000;0;16;8;1;1;1;-1;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;8;7;30000;0;16;8;1;1;1;1;-1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;8;8;8;30000;0;4;8;1;2;1;-1;-1;0;1;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;4;30000;0;8;1;4;8;1;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;5;30000;0;16;9;1;1;1;0;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;7;30000;0;16;9;1;1;1;-1;0;0;0;1;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;9;30000;0;13;9;1;1;1;1;0;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;13;30000;0;8;9;1;1;1;-2;-2;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;25;30000;0;8;9;1;1;9;-1;-1;0;0;1;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;26;30000;0;8;9;1;1;9;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;28;30000;0;8;9;1;1;9;-2;-1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;32;30000;0;8;9;1;1;9;-1;0;0;1;1;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;4;45;30000;0;8;9;1;1;9;-1;0;0;0;0;1;1;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;4;30000;0;16;9;1;1;1;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;5;30000;0;16;9;1;1;1;0;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;7;30000;0;16;9;1;1;1;-2;-2;1;0;1;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;9;30000;0;11;9;1;1;1;-1;-1;1;0;1;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;13;30000;0;10;9;1;1;9;-1;1;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;25;30000;0;8;9;1;1;9;-2;0;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;26;30000;0;8;9;1;3;9;-1;1;0;0;0;1;1;0;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;28;30000;0;8;9;1;1;9;-1;0;0;0;1;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;32;30000;0;8;9;1;1;9;-1;1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;5;45;30000;0;8;9;1;1;9;-1;0;0;1;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;4;30000;0;16;9;1;1;1;1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;5;30000;0;16;9;1;1;1;0;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;7;30000;0;14;9;1;1;1;-2;0;0;0;1;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;9;30000;0;12;9;1;1;9;-2;1;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;13;30000;0;10;9;1;1;9;1;-1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;25;30000;0;8;9;1;1;9;-1;-2;0;0;1;1;1;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;26;30000;0;8;9;1;1;9;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;28;30000;0;8;9;1;1;9;-1;-1;0;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;32;30000;0;8;9;1;1;9;-1;1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;7;45;30000;0;8;9;1;1;9;-1;-2;1;0;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;4;30000;0;18;9;1;1;1;1;1;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;5;30000;0;16;9;1;1;1;-2;-2;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;7;30000;0;16;9;1;1;9;-2;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;9;30000;0;8;9;1;2;1;-1;1;0;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;13;30000;0;15;9;1;1;9;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;16;30000;0;18;9;1;1;1;-1;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;22;30000;0;10;9;1;1;1;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;25;30000;0;10;9;1;1;9;-1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;26;30000;0;10;9;1;1;9;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;28;30000;0;8;9;1;1;9;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;32;30000;0;8;9;1;1;1;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;9;45;30000;0;8;9;1;1;9;-1;-2;0;1;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;4;30000;0;16;9;1;1;1;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;5;30000;0;16;9;1;1;13;0;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;7;30000;0;16;9;1;4;13;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;9;30000;0;16;9;1;1;13;-2;0;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;13;30000;0;12;9;1;2;13;-1;-2;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;25;30000;0;13;9;1;8;13;-1;1;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;26;30000;0;8;9;1;1;13;-1;0;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;28;30000;0;8;9;1;1;13;-1;-2;1;0;1;1;1;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;32;30000;0;8;9;1;1;13;-1;0;1;1;0;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;13;45;30000;0;8;9;1;1;13;-2;-2;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;16;9;30000;0;16;9;1;4;1;-2;-2;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;16;16;30000;0;15;9;1;2;1;-1;0;0;0;0;1;0;1;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;16;22;30000;0;17;9;1;1;1;-2;0;0;0;0;1;0;0;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;22;9;30000;0;16;9;1;8;1;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;22;16;30000;0;9;9;1;9;1;0;-1;1;1;0;1;0;2;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;22;22;30000;0;8;9;1;1;1;-2;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;22;32;30000;0;8;9;1;1;1;-2;-1;1;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;4;30000;0;24;9;1;1;25;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;5;30000;0;24;9;1;1;25;1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;7;30000;0;21;9;1;1;25;1;0;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;9;30000;0;15;9;1;8;25;0;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;13;30000;0;14;9;1;3;25;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;25;30000;0;8;9;1;1;25;0;-1;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;26;30000;0;8;9;1;1;25;0;-2;1;0;1;1;1;2;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;28;30000;0;8;9;1;1;25;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;32;30000;0;8;9;1;1;25;-2;-2;1;1;0;1;1;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;25;45;30000;0;15;9;1;1;25;1;0;1;1;1;1;1;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;4;30000;0;28;9;1;1;26;1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;5;30000;0;25;9;1;1;26;-1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;7;30000;0;18;9;1;1;26;1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;9;30000;0;18;9;1;9;26;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;13;30000;0;15;9;1;2;26;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;25;30000;0;8;9;1;1;26;-1;1;1;0;0;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;26;30000;0;8;9;1;1;26;-2;0;1;1;1;1;1;2;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;28;30000;0;10;9;1;1;26;0;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;32;30000;0;8;9;1;1;26;-2;-2;1;0;1;1;1;2;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;26;45;30000;0;15;9;1;1;26;0;0;1;1;0;1;1;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;4;30000;0;35;9;1;1;28;-2;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;5;30000;0;25;9;1;1;28;-1;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;7;30000;0;23;9;1;1;28;-1;-2;1;1;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;9;30000;0;18;9;1;8;28;0;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;13;30000;0;15;9;1;2;28;0;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;25;30000;0;8;9;1;1;28;0;0;0;1;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;26;30000;0;10;9;1;1;28;-2;0;0;1;1;1;0;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;28;30000;0;12;9;1;1;28;0;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;32;30000;0;15;9;1;4;28;-2;-1;0;0;0;1;0;1;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;28;45;30000;0;15;9;1;1;28;1;0;0;0;0;1;0;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;4;30000;0;39;9;1;1;32;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;5;30000;0;38;9;1;1;32;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;7;30000;0;25;9;1;8;32;0;0;0;0;0;1;0;1;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;9;30000;0;25;9;1;4;1;1;0;0;0;0;1;0;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;13;30000;0;15;9;1;8;32;1;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;22;30000;0;15;9;1;1;1;-2;0;0;0;0;1;0;0;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;25;30000;0;8;9;1;1;32;1;1;1;1;0;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;26;30000;0;8;9;1;1;32;0;1;1;0;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;28;30000;0;15;9;1;1;32;-1;-2;0;0;0;1;0;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;32;30000;0;15;9;1;1;1;-2;0;1;0;0;1;1;0;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;32;45;30000;0;15;9;1;1;32;0;0;0;0;0;1;0;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;45;32;30000;0;10;9;1;1;45;1;0;1;0;0;1;0;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;9;45;45;30000;0;9;9;1;1;45;1;-2;1;1;1;1;1;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;4;4;30000;0;16;10;1;1;1;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;4;10;30000;0;13;10;1;1;1;-2;-2;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;4;15;30000;0;8;10;1;1;10;-2;1;0;0;0;1;0;2;1;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;10;4;30000;0;16;10;1;1;1;-2;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;10;10;30000;0;8;10;1;2;1;-1;-2;0;1;0;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;10;15;30000;0;18;10;1;1;10;1;-2;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;15;4;30000;0;24;10;1;1;15;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;15;10;30000;0;16;10;1;3;15;-2;-1;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;10;15;15;30000;0;15;10;1;1;15;1;-1;0;0;0;1;0;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;12;12;12;30000;0;8;12;1;12;12;-2;-1;1;1;1;1;1;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;1;11;30000;0;8;13;1;1;13;-1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;4;30000;0;16;13;1;1;1;-2;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;5;30000;0;13;13;1;1;1;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;7;30000;0;13;13;1;2;1;1;0;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;9;30000;0;10;13;1;12;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;13;30000;0;8;13;1;5;1;1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;17;30000;0;8;13;1;13;1;-1;-1;0;0;1;1;1;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;25;30000;0;8;13;1;1;13;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;26;30000;0;8;13;1;1;13;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;28;30000;0;8;13;1;1;13;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;32;30000;0;8;13;1;1;1;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;4;45;30000;0;8;13;1;1;13;-1;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;4;30000;0;16;13;1;1;1;-2;1;0;0;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;5;30000;0;14;13;1;1;1;-2;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;7;30000;0;13;13;1;11;1;1;0;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;9;30000;0;13;13;1;3;13;-1;-1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;13;30000;0;8;13;1;3;1;-1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;16;30000;0;8;13;1;1;1;-2;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;17;30000;0;8;13;1;7;1;-2;-2;0;1;0;1;1;0;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;20;30000;0;8;13;1;1;13;-2;-1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;24;30000;0;8;13;1;1;1;-2;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;25;30000;0;8;13;1;1;13;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;26;30000;0;8;13;1;10;1;-1;-2;0;0;0;1;0;0;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;28;30000;0;8;13;1;1;13;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;32;30000;0;8;13;1;1;1;-2;0;0;1;0;1;0;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;5;45;30000;0;8;13;1;1;13;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;6;20;30000;0;8;13;1;1;13;-1;0;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;6;32;30000;0;8;13;1;1;13;-1;-1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;4;30000;0;17;13;1;1;1;-2;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;5;30000;0;16;13;1;1;1;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;7;30000;0;13;13;1;12;1;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;9;30000;0;12;13;1;5;13;1;-2;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;13;30000;0;9;13;1;6;1;-1;-1;1;1;1;1;0;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;25;30000;0;8;13;1;1;13;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;26;30000;0;8;13;1;1;13;-2;-2;1;0;1;1;1;0;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;28;30000;0;8;13;1;1;13;-1;-1;0;0;1;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;32;30000;0;8;13;1;1;13;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;7;45;30000;0;8;13;1;1;13;1;-2;0;0;0;1;1;0;0;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;4;30000;0;16;13;1;1;1;-2;1;0;0;0;1;0;2;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;5;30000;0;16;13;1;10;13;-2;0;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;7;30000;0;16;13;1;12;13;1;1;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;9;30000;0;13;13;1;2;13;-2;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;13;30000;0;10;13;1;5;13;-1;-2;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;9;25;30000;0;8;13;1;1;13;-1;1;0;0;0;1;0;0;0;0;0 Intel(R) Data Center GPU Max 1550 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[0x0bd5];3;13;45;9;30000;0;29;13;1;13;45;1;-2;0;0;0;1;0;2;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;13;30000;0;15;13;1;3;45;-2;0;0;0;0;1;0;1;0;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;25;30000;0;17;8;1;5;45;-2;2;0;0;0;1;0;1;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;26;30000;0;30;13;1;1;45;-1;-2;1;0;0;1;0;2;2;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;28;30000;0;10;8;1;6;45;-1;-1;0;1;0;1;0;1;2;1;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;32;30000;0;10;8;1;3;45;-1;0;0;1;0;1;1;0;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;13;45;45;30000;0;30;13;1;1;45;-2;0;1;1;1;1;0;2;0;0;1 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;14;5;28;30000;0;8;14;1;9;14;-2;0;0;0;0;1;1;2;2;1;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;14;13;13;30000;0;13;14;1;5;14;-2;0;0;0;0;1;0;1;2;0;0 Intel(R) Data Center GPU Max 1550 [0x0bd5];3;14;13;14;30000;0;8;14;1;1;14;-1;0;1;1;1;1;1;0;0;0;0 Intel(R) Data Center GPU Max 1550 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[0xb271];3;40;40;40;30000;2291.0;9;40;1;1;0;0;0;1;0;0;1;1;1;1;0;0 Tesla V100-PCIE-16GB [0xb271];3;45;45;45;30000;2754.3;50;45;1;29;0;0;0;1;0;0;1;1;1;2;0;0 dbcsr-2.8.0/src/acc/opencl/smm/requirements.txt000066400000000000000000000000201472627742600215040ustar00rootroot00000000000000wheel opentuner dbcsr-2.8.0/src/acc/opencl/smm/tune_multiply.py000077500000000000000000001164001472627742600215210ustar00rootroot00000000000000#!/usr/bin/env python3 #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### import opentuner from opentuner.search.manipulator import IntegerParameter from opentuner.tuningrunmain import TuningRunMain from opentuner import ConfigurationManipulator from opentuner import MeasurementInterface from opentuner import Result from signal import signal, SIGINT import tempfile # , shutil import copy import json import glob import math import sys import re import os default_enable_tune = {"tune", "enabled", "on"} default_basename = "tune_multiply" default_mnk = "23x23x23" default_dbg = False default_retry = 1 default_vlen = 8 def start(args): """Construct and start tuner instance""" instance = SmmTuner(args) if not default_dbg: for retry in range(default_retry): try: TuningRunMain(instance, args).main() return except Exception as e: ign = ( "[{}/{}]".format(retry + 1, default_retry) if 1 < default_retry else "" ) print("IGNORED{} {}: {}".format(ign, type(e).__name__, e)) pass instance.save_final_config(None, True) else: TuningRunMain(instance, args).main() def env_intvalue(env, default, lookup=True): value = os.getenv(env, default) if lookup else env if env is not None else default try: return int(value) except ValueError: return int(default) def ilog2(n): i, t = (0 if 1 != n else 1), 1 while t < n: t <<= 1 i += 1 return i class SmmTuner(MeasurementInterface): def __init__(self, args): """Setup common state and define search space""" super(SmmTuner, self).__init__(args) mnk = tuple(max(int(i), 1) for i in self.args.mnk.split("x")) self.mnk = (mnk + (mnk[0], mnk[0]))[:3] self.wsx = self.mnk[0] * self.mnk[1] self.manip = ConfigurationManipulator() # sanitize input arguments self.args.mb = max(self.args.mb, 1) self.args.bs = max(min(self.args.bs, self.args.mb), 1) self.args.bm = [max(self.args.bm, 1), self.mnk[0]][0 == self.args.bm] self.args.bn = [max(self.args.bn, 1), 1][0 == self.args.bn] self.args.bk = [max(self.args.bk, 1), self.mnk[2]][0 == self.args.bk] self.args.ws = min(self.args.ws, self.wsx) self.ndevices = self.gfbase = self.gfsave = self.gflops = 0 self.config = self.typename = self.typeid = self.device = self.size = None self.bs = self.bm = self.bn = self.bk = self.ws = self.wg = self.lu = None self.nz = self.al = self.tb = self.tc = None self.ap = self.aa = self.ab = self.ac = None self.idevice = None self.exename = "acc_bench_smm" self.exepath = os.path.join( os.path.dirname(sys.argv[0]), "..", "..", self.exename ) runcmd = self.launch(["ACC_OPENCL_VERBOSE=2"], 0, nrep=1) self.run_result = ( # verbosity to capture device name and tuned parameters self.call_program(" ".join(runcmd)) if ( # consider validating parameters during merge (self.args.merge is None or 0 > self.args.merge) or (self.args.check is None or 0 != self.args.check) ) and (self.args.update is None or "" == self.args.update) else None ) if self.run_result: stdout = str(self.run_result["stdout"]) if 0 >= self.args.size: sizepat = "(\\w+)\\s+[0-9]+\\s+([0-9]+)" size = re.search(sizepat, stdout) self.size = int(size.group(2)) if size and size.group(2) else 0 else: self.size = self.args.size typename = re.search("typename \\(id=([0-9]+)\\):\\s+(\\w+)", stdout) self.typename = typename.group(2) if typename and typename.group(2) else "" self.typeid = ( int(typename.group(1)) if typename and typename.group(1) else 0 ) devicepat = ( 'INFO ACC/OpenCL:\\s+ndevices=([0-9]+)\\s+device[0-9]+="([^"]+)"' ) device = re.search(devicepat, str(self.run_result["stderr"])) self.ndevices = int(device.group(1)) if device and device.group(1) else 0 self.device = device.group(2) if device and device.group(2) else "" # idevice: make certain resources/names unique on a per-rank basis envrank = os.getenv("PMI_RANK", os.getenv("OMPI_COMM_WORLD_LOCAL_RANK")) if envrank: self.idevice = int(envrank) % self.ndevices elif self.args.update is not None and "" != self.args.update: self.device = self.args.update if self.run_result and 0 == self.run_result["returncode"]: seedpat = "INFO ACC/LIBSMM:\\s+SMM-kernel\\s+{}={}\\s+gen=".format( "{t,m,n,k, bs,bm,bn,bk, ws,wg, lu,nz,al, tb,tc, ap,aa,ab,ac}", "{{{}, {}}}".format( # key and value "{},{}".format( # t,m,n,k (key) self.typeid, ",".join(map(str, self.mnk)) ), "{}, {}, {}, {}, {}".format( # value: if neg. "-*[0-9]+" "(-*[0-9]+),(-*[0-9]+),(-*[0-9]+),(-*[0-9]+)", # bs,bm,bn,bk "(-*[0-9]+),(-*[0-9]+)", # ws,wg "(-*[0-9]+),(-*[0-9]+),(-*[0-9]+)", # lu,nz,al "(-*[0-9]+),(-*[0-9]+)", # tb,tc "(-*[0-9]+),(-*[0-9]+),(-*[0-9]+),(-*[0-9]+)(, .+)*", # ap,aa,ab,ac[, ext] ), ), ) seed = re.search(seedpat, str(self.run_result["stderr"])) nprm = len(seed.groups()) if seed else 0 if 15 > nprm: print("WARNING: missed to parse initial parameters!") maxlu = (self.mnk[0] + default_vlen - 1) / default_vlen # setup fixed and tunable parameters params, paramt = [], [] self.create_param("BS", params, paramt, seed, 1, 1, self.args.mb) self.create_param("BM", params, paramt, seed, 2, 1, self.mnk[0]) self.create_param("BN", params, paramt, seed, 3, 1, self.mnk[1]) self.create_param("BK", params, paramt, seed, 4, 1, self.mnk[0]) self.create_param("WS", params, paramt, seed, 5, 1, self.wsx) self.create_param("WG", params, paramt, seed, 6, -2, 1, False) # avoid WG=2 self.create_param("LU", params, paramt, seed, 7, -2, maxlu) self.create_param("NZ", params, paramt, seed, 8, 0, 1) self.create_param("AL", params, paramt, seed, 9, 0, 1) self.create_param("TB", params, paramt, seed, 10, 0, 1) self.create_param("TC", params, paramt, seed, 11, 0, 1) self.create_param("AP", params, paramt, seed, 12, 0, 1) self.create_param("AA", params, paramt, seed, 13, 0, 2) self.create_param("AB", params, paramt, seed, 14, 0, 2) self.create_param("AC", params, paramt, seed, 15, 0, 1) if 15 < nprm and seed.group(16) and 2 < len(seed.group(16)): self.create_param("XF", params, paramt, seed.group(16)[2:], -1, 0, 1) else: self.create_param("XF", params, paramt, 0, -1, 0, 1) if not paramt: sys.tracebacklimit = 0 raise RuntimeError( "All parameters are fixed with environment variables!" ) for param in params + paramt: self.manip.add_parameter(param) if ( # consider to update and/or merge JSONS (update first) self.args.merge is not None and (0 <= self.args.merge or self.typeid) and ( (self.args.check is not None and 0 == self.args.check) or (self.run_result and 0 == self.run_result["returncode"]) ) ) or (self.args.update is None or "" != self.args.update): filepattern = "{}-*.json".format(default_basename) filenames = glob.glob( os.path.normpath(os.path.join(self.args.jsondir, filepattern)) ) if self.args.update is None or "" != self.args.update: self.update_jsons(filenames) if self.args.merge is not None: self.merge_jsons(filenames) exit(0) elif ( (self.typename and "" != self.typename) and (self.device and "" != self.device) and (self.typeid and 0 < self.ndevices) and (self.size and 0 < self.size) ): # setup database (DB) if self.args.database is None: # adjust DB-location tmpdir = os.path.join(tempfile.gettempdir(), "opentuner") if self.idevice is not None: tmpdir += str(self.idevice) # if os.path.isdir(tmpdir): # shutil.rmtree(tmpdir) try: os.mkdir(tmpdir) except: # noqa: E722 pass self.args.database = "sqlite:///" + os.path.join( tmpdir, "{}.db".format(os.getpid()) ) if not self.args.label: # label for DB-session self.args.label = "{}-{}-{}-s{}".format( default_basename, self.typename, "x".join(map(str, self.mnk)), ilog2(self.size), ) else: sys.tracebacklimit = 0 raise RuntimeError("Setup failed for {}!".format(self.exepath)) # register signal handler (CTRL-C) signal(SIGINT, self.handle_sigint) self.handle_sigint_counter = 0 def manipulator(self): return self.manip def create_param( self, name, params, paramt, match, match_id, value0, value1, expand=True ): """Append integer-parameter to either params or paramt list""" value_key = "OPENCL_LIBSMM_SMM_{}".format(name) value_env = os.getenv(value_key) attribute = getattr(self, name.lower(), None) tunable = value_env in default_enable_tune if 0 <= match_id: if match and match.group(match_id): value = int(match.group(match_id)) else: value = 0 if value_env is None else int(value_env) if not tunable: tunable = value_env is None else: if attribute is None: value = getattr(self.args, name.lower(), None) if value is None: value = int(value_env if match is None else match) else: value = int(attribute) if not tunable: tunable = value_env is None and 0 != value if tunable: # consider expanding value range according to seed v0 = min(value0, value) if expand else value0 v1 = max(value1, value) if expand else value1 paramt.append(IntegerParameter(name, v0, v1)) else: # fixed parameter params.append(IntegerParameter(name, value, value)) if attribute is None: setattr(self, name.lower(), value) def launch(self, envs, check, nrep=None, verbose=None): """Launch executable supplying environment and arguments""" envlist = envs if isinstance(envs, list) else self.environment(envs) mnk = (envs["M"], envs["N"], envs["K"]) if "M" in envs else self.mnk env_exe = " ".join(map(str, envlist)) if verbose is not None and 0 != int(verbose): msg = env_exe.replace("OPENCL_LIBSMM_SMM_", "") print("{}: {}".format("x".join(map(str, mnk)), msg)) env_std = "OMP_PROC_BIND=TRUE OPENCL_LIBSMM_SMM_S=0 NEO_CACHE_PERSISTENT=0 CUDA_CACHE_DISABLE=1" env_check = "CHECK={}".format(check if check is not None else 1) env_intrn = "{} {}".format( # consider device-id "" if self.idevice is None else "ACC_OPENCL_DEVICE={}".format(self.idevice), "{} {}".format(env_std, env_check), # environment ).strip() arg_exe = "{} {} {}".format( self.args.r if nrep is None else nrep, self.size if self.size else self.args.size, " ".join(map(str, mnk)), ).strip() return [env_exe, env_intrn, self.exepath, arg_exe] def seed_configurations(self): return [ { "BS": self.bs if self.bs is not None else self.args.bs, "BM": self.bm if self.bm is not None else self.args.bm, "BN": self.bn if self.bn is not None else self.args.bn, "BK": self.bk if self.bk is not None else self.args.bk, "WS": self.ws if self.ws is not None else self.args.ws, "WG": self.wg if self.wg is not None else self.args.wg, "NZ": self.nz if self.nz is not None else self.args.nz, "LU": self.lu if self.lu is not None else self.args.lu, "AL": self.al if self.al is not None else self.args.al, "TB": self.tb if self.tb is not None else self.args.tb, "TC": self.tc if self.tc is not None else self.args.tc, "AP": self.ap if self.ap is not None else self.args.ap, "AA": self.aa if self.aa is not None else self.args.aa, "AB": self.ab if self.ab is not None else self.args.ab, "AC": self.ac if self.ac is not None else self.args.ac, "XF": self.xf if self.xf is not None else 0, } ] def objective(self): if 0 == self.args.tlevel: return opentuner.search.objective.MaximizeAccuracyMinimizeSize() else: return opentuner.search.objective.MaximizeAccuracy() def environment(self, config): return [ "OPENCL_LIBSMM_SMM_{}={}".format(key, config[key]) for key in sorted(config.keys()) if 2 == len(key) ] def run(self, desired_result, input=None, limit=None): """Run a configuration and return performance""" try: config = desired_result.configuration.data mnk = self.mnk except AttributeError: config = desired_result mnk = (config["M"], config["N"], config["K"]) runcmd = self.launch(config, self.args.check, verbose=self.args.verbose) self.run_result = self.call_program(" ".join(runcmd)) result = self.run_result["returncode"] if self.run_result else 1 if 0 == result: performance = re.search( "device:\\s+([0-9]+[^ ]*) ms\\s+([0-9]+[^ ]*)", str(self.run_result["stdout"]), ) else: performance = None if performance and performance.group(1) and performance.group(2): mseconds = float(performance.group(1)) gflops = float(performance.group(2)) if config is not desired_result: kernelreq = round((100.0 * config["BM"] * config["BN"]) / self.wsx) # gflops are reported as "accuracy" (console output) result = Result(time=mseconds, accuracy=gflops, size=kernelreq) if self.gflops < gflops: # keep best config in case of early exit self.config = desired_result.configuration self.gflops = gflops if 0 != self.gfbase: self.save_final_config(self.config, final=False) else: # seed configuration self.gfbase = gflops elif not self.args.verbose: print(".", end="", flush=True) else: # return non-competitive/bad result in case of an error failed = runcmd[0].replace("OPENCL_LIBSMM_SMM_", "") msg = "FAILED[{}] {}: {}".format(result, "x".join(map(str, mnk)), failed) if config is not desired_result: result = Result(time=float("inf"), accuracy=0.0, size=100.0) elif not self.args.verbose: print("") print(msg, flush=True) return result def update_jsons(self, filenames): """Update device name of all JSONs""" if self.device: updated = False for filename in filenames: try: with open(filename, "r") as file: data = json.load(file) device = data["DEVICE"] if "DEVICE" in data else "" if device != self.device: print("Updated {} to {}.".format(filename, self.device)) data.update({"DEVICE": self.device}) file.close() updated = True # rewrite JSON (in any case) with keys in order with open(filename, "w") as file: json.dump(data, file, sort_keys=True) file.write("\n") except (json.JSONDecodeError, KeyError): print("Failed to update {}.".format(filename)) if not updated: print("All JSONs already target {}.".format(self.device)) else: print("Cannot determine device name.") def merge_jsons(self, filenames): """Merge all JSONs into a single CSV-file""" if not self.args.csvfile or (self.idevice is not None and 0 != self.idevice): return # early exit merged, worse = dict(), dict() for filename in filenames: data = dict() try: with open(filename, "r") as file: data = json.load(file) if self.args.merge is not None and ( (0 > self.args.merge and self.typeid != data["TYPEID"]) or (1 == self.args.merge and 1 != data["TYPEID"]) or (2 == self.args.merge and 3 != data["TYPEID"]) ): continue device = data["DEVICE"] if "DEVICE" in data else self.device key = (device, data["TYPEID"], data["M"], data["N"], data["K"]) value = ( data["S"] if "S" in data else 0, # pseudo key component ( data["GFLOPS"] if "GFLOPS" in data and not self.args.nogflops else 0 ), data["BS"], data["BM"], data["BN"], data["BK"] if "BK" in data else 0, data["WS"] if "WS" in data else 0, data["WG"] if "WG" in data else 0, data["LU"] if "LU" in data else 0, data["NZ"] if "NZ" in data else 0, data["AL"] if "AL" in data else 0, data["TB"] if "TB" in data else 0, data["TC"] if "TC" in data else 1, data["AP"] if "AP" in data else 0, data["AA"] if "AA" in data else 0, data["AB"] if "AB" in data else 0, data["AC"] if "AC" in data else 0, data["XF"] if "XF" in data else 0, filename, # last entry ) except (json.JSONDecodeError, KeyError, TypeError): print("Failed to merge {} into CSV-file.".format(filename)) data = dict() except: # noqa: E722 data = dict() pass if bool(data) and key in merged: filename2 = merged[key][-1] if value[1] < merged[key][1]: # GFLOPS filename2, data = filename, dict() if key in worse: worse[key].append(filename2) else: worse[key] = [filename2] if bool(data) and ( (self.args.check is not None and 0 == self.args.check) or 0 == self.run(data) ): merged[key] = value if bool(merged): with open(self.args.csvfile, "w") as csvfile: csvfile.write( # CSV header line with termination/newline "{}{}{}{}{}{}{}{}{}\n".format( # key-part self.args.csvsep.join(["DEVICE", "TYPEID", "M", "N", "K"]), self.args.csvsep, # separator for value-part "S", # pseudo-key component self.args.csvsep, self.args.csvsep.join(["GFLOPS", "BS", "BM", "BN", "BK"]), self.args.csvsep, self.args.csvsep.join(["WS", "WG", "LU", "NZ", "AL"]), self.args.csvsep, self.args.csvsep.join(["TB", "TC", "AP", "AA", "AB", "AC"]), ) ) typeid = geosum = geocnt = 0 for key, value in sorted(merged.items()): # CSV data lines typeid = key[1] if 0 == typeid or typeid == key[1] else None # FLOPS are normalized for double-precision gflops = value[1] if 1 != key[1] else value[1] * 0.5 if 0 < gflops: geosum = geosum + math.log(gflops) geocnt = geocnt + 1 strkey = self.args.csvsep.join([str(k) for k in key]) strval = self.args.csvsep.join([str(v) for v in value[:-1]]) csvfile.write("{}{}{}\n".format(strkey, self.args.csvsep, strval)) retsld, delsld = [0, 0, 0], [0, 0, 0] # [min, geo, max] retain, delete = [], [] # lists of filenames retcnt = delcnt = 0 # geo-counter retbad = None for key, value in worse.items(): gflops_raw = merged[key][1] if 1 != key[1] else merged[key][1] * 0.5 gflops, mtime = round(gflops_raw), os.path.getmtime(merged[key][-1]) for filename in value: s = 0 if 0 < gflops: g = int(filename.split("-")[-1].split("g")[0]) s = gflops / g if 0 < g else 0 # slowdown if mtime < os.path.getmtime(filename): if 0 < s: retsld[1] = retsld[1] + math.log(s) retsld[0] = min(retsld[0], s) if 0 < retsld[0] else s if retsld[2] < s: # maximum retmnk = os.path.basename(filename).split("-") retbad = retmnk[2] if 2 < len(retmnk) else None retsld[2] = s retcnt = retcnt + 1 retain.append(filename) else: if 0 < s: delsld[1] = delsld[1] + math.log(s) delsld[0] = min(delsld[0], s) if 0 < delsld[0] else s delsld[2] = max(delsld[2], s) delcnt = delcnt + 1 delete.append(filename) if not self.args.nogflops: retsld[1] = math.exp(retsld[1] / retcnt) if 0 < retcnt else 1 delsld[1] = math.exp(delsld[1] / delcnt) if 0 < delcnt else 1 if not self.args.delete: if retain: num, lst = len(retain), " ".join(retain) msg = "Worse and newer (retain {} @ {}x{}): {}" rnd = [str(round(i, 2)) for i in retsld] bad = " " + retbad if retbad and self.args.verbose else "" print(msg.format(num, "..".join(rnd), bad, lst)) if delete: num, lst = len(delete), " ".join(delete) msg = "Worse and older (delete {} @ {}x): {}" rnd = [str(round(i, 2)) for i in delsld] print(msg.format(num, "..".join(rnd), lst)) else: # delete outperformed parameter sets for file in retain + delete: try: os.remove(file) except: # noqa: E722 pass msl = round(min(retsld[0], delsld[0]), 2) xsl = round(max(retsld[2], delsld[2]), 2) geo = round(math.sqrt(retsld[1] * delsld[1]), 2) msg = "Removed outperformed parameter sets{}.".format( " ({} @ {}..{}..{}x)".format(retcnt + delcnt, msl, geo, xsl) if 0 < msl else "" ) print(msg) elif bool(worse): print("WARNING: incorrectly merged duplicates") print(" due to nogflops argument!") msg = "Merged {} of {} JSONs into {}".format( len(merged), len(filenames), self.args.csvfile ) if 0 < geocnt: precfac, precstr = 1, "" if 1 == typeid: precstr = "SP-" precfac = 2 elif typeid is not None: precstr = "DP-" msg = "{} (geometric mean of {} {}GFLOPS/s)".format( msg, round(math.exp(geosum / geocnt) * precfac), precstr ) if not self.args.verbose and ( self.args.check is None or 0 != self.args.check ): print("") print(msg) def save_final_config(self, configuration, final=True): """Called at termination""" if not final and (0 >= self.gflops or not configuration): return # nothing to save config = configuration.data if configuration else None cfgenv = self.environment(config) if config else None envchk = os.getenv("CHECK") # force CHECKing result unless CHECK=0 result = self.run_result["returncode"] if config and self.run_result else 1 if 0 == result and 0 == self.args.check and (envchk is None or "0" != envchk): self.run_result = self.call_program(" ".join(self.launch(cfgenv, 1))) result = self.run_result["returncode"] if self.run_result else 1 # extend result for easier reuse if config: config["DEVICE"] = self.device config["GFLOPS"] = self.gflops if not self.args.nogflops else 0 config["TYPEID"] = self.typeid config["M"] = self.mnk[0] config["N"] = self.mnk[1] config["K"] = self.mnk[2] config["S"] = self.size filedev = "" if self.idevice is None else "-{}".format(self.idevice) filedot = os.path.join( self.args.jsondir, ".{}{}.json".format(self.args.label, filedev) ) if config and self.gfsave < self.gflops: # save intermediate result if 0 == self.gfsave and os.path.exists(filedot): # backup data = None try: with open(filedot, "r") as file: data = json.load(file) except: # noqa: E722 pass gflops = data["GFLOPS"] if data and "GFLOPS" in data else 0 if 0 < gflops: filename = os.path.join( self.args.jsondir, "{}-{}gflops.json".format(self.args.label, round(gflops)), ) try: os.rename(filedot, filename) except: # noqa: E722 pass # self.manipulator().save_to_file(config, filename) with open(filedot, "w") as file: cfg = config if "XF" in config and 0 == config["XF"]: cfg = copy.deepcopy(config) del cfg["XF"] json.dump(cfg, file, sort_keys=True) file.write("\n") # append newline at EOF self.gfsave = self.gflops # check return code (consider not saving parameters) if 0 != result and not final: # incorrect result failed = " ".join(map(str, cfgenv)).replace("OPENCL_LIBSMM_SMM_", "") mnk = "x".join(map(str, self.mnk)) print("FAILED[{}] {}: {}".format(result, mnk, failed), flush=True) return if final and 0 < self.gflops and os.path.exists(filedot): filepattern = "{}-*.json".format(default_basename) fileglobs = glob.glob( os.path.normpath(os.path.join(self.args.jsondir, filepattern)) ) filenames = fileglobs if final else None if not filenames and glob.glob(self.args.csvfile): msg = "WARNING: no JSON-file found but {} will be overwritten." print(msg.format(self.args.csvfile)) fileonly = "{}-{}gflops.json".format(self.args.label, round(self.gflops)) filename = os.path.normpath(os.path.join(self.args.jsondir, fileonly)) try: os.rename(filedot, filename) except: # noqa: E722 pass if filename not in filenames: # rebuild CSV-file filenames.append(filename) self.merge_jsons(filenames) speedup = round((self.gflops / self.gfbase) if 0 < self.gfbase else 0, 1) msg = " ({}x over seed)".format(speedup) if 1 < speedup else "" print("Result{} was written to {}".format(msg, filename)) elif final and self.args.merge is None: print("WARNING: no tuned results produced!") def handle_sigint(self, signum, frame): """Handle SIGINT or CTRL-C""" if 1 > self.handle_sigint_counter: # avoid recursion self.handle_sigint_counter = self.handle_sigint_counter + 1 msg = "\nWARNING: tuning {}-kernel interrupted." print(msg.format("x".join(map(str, self.mnk)))) try: self.save_final_config(self.config, True) except: # noqa: E722 pass exit(1) if __name__ == "__main__": argparser = opentuner.default_argparser() # adjust default value of existing arguments argparser.set_defaults(no_dups=True) # add primary arguments (parsed first) argparser.add_argument( "mnk", type=str, default=default_mnk, nargs="?", help="Shape of SMM-kernel (MxNxK)", ) argparser.add_argument( "-r", "--repetitions", type=int, default=0, nargs="?", dest="r", help="Repetitions per experiment", ) argparser.add_argument( "-e", "--csv-separator", type=(lambda c: c if isinstance(c, str) and 1 == len(c) else False), default=";", nargs="?", dest="csvsep", help="Separator used in CSV-file", ) argparser.add_argument( "-o", "--csv-filename", type=str, default="{}.csv".format(default_basename), nargs="?", dest="csvfile", help="Generate CSV-file", ) argparser.add_argument( "-m", "--csv-merge-jsons", type=int, default=None, const=-1, nargs="?", dest="merge", help="Merge JSONs into CSV (-1: auto, 0: all, 1: SP, 2: DP)", ) argparser.add_argument( "-x", "--csv-nogflops", action="store_true", default=False, dest="nogflops", help="Exclude real GFLOPS", ) argparser.add_argument( "-p", "--jsons-dir", type=str, default=".", nargs="?", dest="jsondir", help="Directory to read/write JSONs", ) argparser.add_argument( "-u", "--jsons-update", type=str, default="", nargs="?", dest="update", help="Update JSONs (device name optional)", ) argparser.add_argument( "-c", "--check", type=float, default=0, nargs="?", help="Validate kernel (epsilon, 0:off)", ) argparser.add_argument( "-d", "--delete", action="store_true", default=False, help="Delete outperformed JSONs", ) argparser.add_argument( "-v", "--verbose", action="store_true", default=False, help="Verbose output", ) argparser.add_argument( "-a", "--tuning-level", type=int, default=-1, nargs="?", dest="tlevel", help="Tunables: (0) all, (1) most, (2) some, (3) least", ) argparser.add_argument( "-bm", "--initial-bm", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_BM", "0"), nargs="?", dest="bm", help="Block/tile size (0:auto)", ) argparser.add_argument( "-bn", "--initial-bn", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_BN", "0"), nargs="?", dest="bn", help="Block/tile size (0:auto)", ) argparser.add_argument( "-bk", "--initial-bk", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_BK", "0"), nargs="?", dest="bk", help="Block size (0:auto)", ) argparser.add_argument( "-ws", "--initial-ws", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_WS", "0"), nargs="?", dest="ws", help="Minimum WG-size (0:auto)", ) argparser.add_argument( "-wg", "--initial-wg", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_WG", "0"), dest="wg", help="Size of WG: subgroups (-1), tight (0), round-up (1), PoT (2)", ) argparser.add_argument( "-lu", "--initial-lu", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_LU", "-1"), dest="lu", help="Loop unroll (-2) full, (-1) no hints (default)," + " (0) inner, (1) outer-dehint, (2) block-m", ) argparser.add_argument( "-nz", "--initial-nz", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_NZ", "0"), dest="nz", help="Check (1) atomic increment to be non-zero (0:off)", ) argparser.add_argument( "-al", "--initial-al", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_AL", "0"), dest="al", help="Access: transposed (0), linear (1)", ) argparser.add_argument( "-tb", "--initial-tb", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_TB", "0"), dest="tb", help="Matrix B: untracked (0), tracked (1)", ) argparser.add_argument( "-tc", "--initial-tc", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_TC", "1"), dest="tc", help="Matrix C: untracked (0), tracked (1)", ) argparser.add_argument( "-ap", "--initial-ap", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_AP", "0"), dest="ap", help="Params: global (0), shared (1)", ) argparser.add_argument( "-aa", "--initial-aa", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_AA", "0"), dest="aa", help="Matrix A: global (0), shared (1), register (2)", ) argparser.add_argument( "-ab", "--initial-ab", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_AB", "0"), dest="ab", help="Matrix B: global (0), shared (1), register (2)", ) argparser.add_argument( "-ac", "--initial-ac", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_AC", "0"), dest="ac", help="Matrix C: register (0), shared (1)", ) argparser.add_argument( "-bs", "--initial-bs", type=int, default=env_intvalue("OPENCL_LIBSMM_SMM_BS", "0"), nargs="?", dest="bs", help="Minibatch size (0:auto)", ) argparser.add_argument( "-mb", "--max-bs", type=int, default=0, nargs="?", dest="mb", help="Maximum (mini-)batch size (0:auto)", ) argparser.add_argument( "-s", "--batchsize", type=int, default=0, nargs="?", dest="size", help="Size of batch (a.k.a. stacksize)", ) args, argd = argparser.parse_args(), argparser.parse_args([]) # OPENCL_LIBSMM_SMM_xx=tune|enabled|on must be given to permit tuning) if os.getenv("OPENCL_LIBSMM_SMM_WS") not in default_enable_tune: os.environ["OPENCL_LIBSMM_SMM_WS"] = "{}".format(args.ws) # fix tunables according to level of tuning if 1 <= args.tlevel or 0 > args.tlevel: os.environ["OPENCL_LIBSMM_SMM_BM"] = "{}".format(args.bm) os.environ["OPENCL_LIBSMM_SMM_BN"] = "{}".format(args.bn) if 2 <= args.tlevel or 0 > args.tlevel: os.environ["OPENCL_LIBSMM_SMM_TB"] = "{}".format(args.tb) os.environ["OPENCL_LIBSMM_SMM_TC"] = "{}".format(args.tc) os.environ["OPENCL_LIBSMM_SMM_AP"] = "{}".format(args.ap) os.environ["OPENCL_LIBSMM_SMM_AC"] = "{}".format(args.ac) os.environ["OPENCL_LIBSMM_SMM_NZ"] = "{}".format(args.nz) if 3 <= args.tlevel: os.environ["OPENCL_LIBSMM_SMM_BK"] = "{}".format(args.bk) os.environ["OPENCL_LIBSMM_SMM_WG"] = "{}".format(args.wg) if 4 <= args.tlevel: os.environ["OPENCL_LIBSMM_SMM_LU"] = "{}".format(args.lu) if 0 == args.mb: args.mb = 64 # construct and start tuner instance if args.jsondir == argd.jsondir: # flexible first argument if os.path.isfile(args.mnk): with open(args.mnk, "r") as file: while True: line = file.readline() if not line: break args.mnk, args.label = line.strip(), "" if args.mnk: start(args) print("") else: if os.path.isdir(args.mnk): args.jsondir = args.mnk args.mnk = default_mnk if args.merge is None: args.merge = -1 start(args) else: start(args) dbcsr-2.8.0/src/acc/opencl/smm/tune_multiply.sh000077500000000000000000000225501472627742600215050ustar00rootroot00000000000000#!/usr/bin/env bash #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: BSD-3-Clause # #################################################################################################### XARGS=$(command -v xargs) SORT=$(command -v sort) HEAD=$(command -v head) SED=$(command -v gsed) CUT=$(command -v cut) LS=$(command -v ls) RM=$(command -v rm) WC=$(command -v wc) # initial delay before auto-tuning (interactive) WAIT_DEFAULT=12 # GNU sed is desired (macOS) if [ ! "${SED}" ]; then SED=$(command -v sed) fi if [ "${XARGS}" ] && [ "${SORT}" ] && [ "${HEAD}" ] && [ "${SED}" ] && \ [ "${LS}" ] && [ "${RM}" ] && [ "${WC}" ]; then while test $# -gt 0; do case "$1" in -h|--help) HELP=1 shift $#;; -c|--continue) CONTINUE=1 shift 1;; -w|--wait) WAIT=$2 shift 2;; -u|--update) UPDATE=1 shift 1;; -d|--delete) DELETE=1 shift 1;; -a|--tuning-level) TLEVEL=$2 shift 2;; -b|--backwards) REVERSE=1 shift 1;; -t|--maxtime) MAXTIME=$2 shift 2;; -p|--jsondir) JSONDIR=$2 shift 2;; -k|--specid) SPECID=$2 shift 2;; -m|--limit) MAXEXT=$2 shift 2;; -n|--triplets) MAXNUM=$2 shift 2;; -r|--bound) BOUNDL=$2 BOUNDU=$3 shift 3;; -i|--part) PART=$2 shift 2;; -j|--nparts) NPARTS=$2 shift 2;; -s|--batchsize) BATCHSIZE=$2 shift 2;; *) break;; esac done # default/basic settings if [ ! "${BATCHSIZE}" ]; then BATCHSIZE=0; fi if [ ! "${JSONDIR}" ]; then JSONDIR=.; fi if [ ! "${TLEVEL}" ]; then TLEVEL=-1; fi if [ ! "${NPARTS}" ]; then NPARTS=${PMI_SIZE:-1}; fi if [ ! "${PART}" ]; then PART=${PMI_RANK:-0}; PART=$((PART+1)); fi if [ ! "${WAIT}" ] && [ "1" != "${NPARTS}" ]; then WAIT=0; fi # sanity checks if [ "0" != "$((NPARTS&2 echo "ERROR: part-number ${PART} is larger than the requested ${NPARTS} parts!" exit 1 elif [ "0" != "$((1>PART))" ]; then >&2 echo "ERROR: part-number must be 1-based!" exit 1 fi if [ "${SPECID}" ] && [ "$1" ]; then >&2 echo "ERROR: --specid and are mutual exclusive!" exit 1 fi # how to print standard vs error messages if [ ! "${HELP}" ] || [ "0" = "${HELP}" ]; then JSONS=$(${LS} -1 ${JSONDIR}/tune_multiply-*-*x*x*-*gflops.json 2>/dev/null) HERE=$(cd "$(dirname "$0")" && pwd -P) ECHO=">&2 echo" if [ "${UPDATE}" ] && [ "0" != "${UPDATE}" ]; then MNKS=$(${SED} -n "s/.*tune_multiply-..*-\(..*x..*x.[^-]*\)-..*gflops\.json/\1/p" <<<"${JSONS}" \ | ${SORT} -u -n -tx -k1,1 -k2,2 -k3,3) elif [ "${SPECID}" ]; then MNKS=$(eval "${HERE}/../../acc_triplets.sh -k ${SPECID} 2>/dev/null") else MNKS=$(eval "${HERE}/../../acc_triplets.sh $* 2>/dev/null") fi else ECHO="echo" fi if [ ! "${WAIT}" ] || [[ ("${HELP}" && "0" != "${HELP}") ]]; then eval "${ECHO} \"Usage: $0 [options] []\"" eval "${ECHO} \" Options must precede triplet specification\"" eval "${ECHO} \" -w|--wait N: initial delay before auto-tuning (default: ${WAIT_DEFAULT} s)\"" eval "${ECHO} \" -c|--continue: proceed with plan if tuning is interrupted\"" eval "${ECHO} \" -u|--update: retune all JSONs found in directory (see -p)\"" eval "${ECHO} \" -s|--batchsize N: Number of batched SMMs (a.k.a. stacksize)\"" eval "${ECHO} \" -a|--tuning-level N=0..3: all, most, some, least tunables\"" eval "${ECHO} \" -b|--backwards: tune in descending order of triplets\"" eval "${ECHO} \" -t|--maxtime N: number of seconds spent per kernel\"" eval "${ECHO} \" -p|--jsondir P: path to JSON-files (tuned params)\"" eval "${ECHO} \" -i|--part N (1-based): Nth session out of nparts\"" eval "${ECHO} \" -j|--nparts N: number of total sessions (see -i)\"" eval "${ECHO} \" -r|--bound L U: limit L**3 < MNK <= U**3\"" eval "${ECHO} \" -m|--limit N: limit any shape extent to N\"" eval "${ECHO} \" -n|--triplets N: limit number of triplet\"" eval "${ECHO} \" -k|--specid N: predefined triplets\"" eval "${ECHO} \" 0-10: older to newer (larger), e.g.,\"" eval "${ECHO} \" 0: 201 kernels\"" eval "${ECHO} \" 10: 1266 kernels\"" eval "${ECHO} \" , e.g., 134 kernels\"" eval "${ECHO} \" 23, 5 32 13 24 26, 4 9\"" eval "${ECHO}" if [ "${HELP}" ] && [ "0" != "${HELP}" ]; then exit 0; fi fi if [ "${MNKS}" ]; then if [ "${BOUNDL}" ] || [ "${BOUNDU}" ]; then if [ ! "${BOUNDL}" ]; then BOUNDL=0; elif [ ! "${BOUNDU}" ]; then BOUNDU=0; fi if [ "0" != "$((0<=BOUNDL))" ]; then for MNK in $(${SED} "s/x/*/g" <<<"${MNKS}"); do S=$((MNK)) if [ "0" != "$((BOUNDL&2 echo "ERROR: invalid or no given!" exit 1 fi if [ ! "${WAIT}" ] || [ "0" != "${WAIT}" ]; then if [ "0" != "$((NPARTS<=NTRIPLETS))" ]; then echo "Session ${PART} of ${NPARTS} part(s)." else echo "Session ${PART} of ${NPARTS} part(s). The problem is over-decomposed!" fi fi if [ ! "${MAXTIME}" ] && [[ (! "${CONTINUE}" || \ "${CONTINUE}" = "false" || \ "${CONTINUE}" = "no" || \ "${CONTINUE}" = "0") ]]; then MAXTIME=160 fi PARTSIZE=$((NPARTS&2 echo "ERROR: missing prerequisites!" exit 1 fi dbcsr-2.8.0/src/base/000077500000000000000000000000001472627742600143405ustar00rootroot00000000000000dbcsr-2.8.0/src/base/PACKAGE000066400000000000000000000002201472627742600153100ustar00rootroot00000000000000{ "description": "base routines needed to abstract away some machine/compiler dependent functionality", "archive": "libdbcsr", "requires": [] } dbcsr-2.8.0/src/base/dbcsr_base_hooks.F000066400000000000000000000136641472627742600177530ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_base_hooks !! Central dispatch for basic hooks USE dbcsr_kinds, ONLY: default_string_length USE dbcsr_machine, ONLY: default_output_unit, & m_abort, & m_flush IMPLICIT NONE PRIVATE !API PUBLIC :: dbcsr_abort, dbcsr_warn, timeset, timestop !API PUBLIC :: dbcsr_abort_hook, dbcsr_warn_hook, timeset_hook, timestop_hook, & timeset_interface, timestop_interface, & dbcsr_abort_interface, dbcsr_warn_interface !API PUBLIC :: dbcsr__a, dbcsr__b, dbcsr__w, dbcsr__l ! this interface (with subroutines in it) must to be defined right before ! the regular subroutines/functions - otherwise prettify.py will screw up. INTERFACE SUBROUTINE dbcsr_abort_interface(location, message) CHARACTER(len=*), INTENT(in) :: location, message END SUBROUTINE dbcsr_abort_interface SUBROUTINE dbcsr_warn_interface(location, message) CHARACTER(len=*), INTENT(in) :: location, message END SUBROUTINE dbcsr_warn_interface SUBROUTINE timeset_interface(routineN, handle) CHARACTER(LEN=*), INTENT(IN) :: routineN INTEGER, INTENT(OUT) :: handle END SUBROUTINE timeset_interface SUBROUTINE timestop_interface(handle) INTEGER, INTENT(IN) :: handle END SUBROUTINE timestop_interface END INTERFACE PROCEDURE(dbcsr_abort_interface), POINTER :: dbcsr_abort_hook => Null() PROCEDURE(dbcsr_warn_interface), POINTER :: dbcsr_warn_hook => Null() PROCEDURE(timeset_interface), POINTER :: timeset_hook => Null() PROCEDURE(timestop_interface), POINTER :: timestop_hook => Null() CONTAINS SUBROUTINE dbcsr_abort(location, message) !! Terminate the program CHARACTER(len=*), INTENT(in) :: location, message IF (ASSOCIATED(dbcsr_abort_hook)) THEN CALL dbcsr_abort_hook(location, message) ELSE WRITE (default_output_unit, *) "ABORT in "//TRIM(location)//" "//TRIM(message) CALL m_flush(default_output_unit) CALL m_abort() END IF ! compiler hint STOP "Never return from here" END SUBROUTINE dbcsr_abort SUBROUTINE dbcsr_warn(location, message) !! Issue a warning CHARACTER(len=*), INTENT(in) :: location, message IF (ASSOCIATED(dbcsr_warn_hook)) THEN CALL dbcsr_warn_hook(location, message) ELSE WRITE (default_output_unit, *) "WARNING in "//TRIM(location)//" "//TRIM(message) CALL m_flush(default_output_unit) END IF END SUBROUTINE dbcsr_warn SUBROUTINE timeset(routineN, handle) !! Start timer CHARACTER(LEN=*), INTENT(IN) :: routineN INTEGER, INTENT(OUT) :: handle IF (ASSOCIATED(timeset_hook)) THEN CALL timeset_hook(routineN, handle) ELSE handle = -1 END IF END SUBROUTINE timeset SUBROUTINE timestop(handle) !! Stop timer INTEGER, INTENT(IN) :: handle IF (ASSOCIATED(timestop_hook)) THEN CALL timestop_hook(handle) ELSE IF (handle /= -1) & CALL dbcsr_abort(dbcsr__l("base_hooks.F", __LINE__), "Got wrong handle") END IF END SUBROUTINE timestop SUBROUTINE dbcsr__a(filename, lineNr) !! DBCSR_ASSERT handler CHARACTER(len=*), INTENT(in) :: filename INTEGER, INTENT(in) :: lineNr CALL dbcsr_abort(location=dbcsr__l(filename, lineNr), message="DBCSR_ASSERT failed") ! compiler hint STOP "Never return from here" END SUBROUTINE dbcsr__a SUBROUTINE dbcsr__b(filename, lineNr, message) !! DBCSR_ABORT handler CHARACTER(len=*), INTENT(in) :: filename INTEGER, INTENT(in) :: lineNr CHARACTER(len=*), INTENT(in) :: message CALL dbcsr_abort(location=dbcsr__l(filename, lineNr), message=message) ! compiler hint STOP "Never return from here" END SUBROUTINE dbcsr__b SUBROUTINE dbcsr__w(filename, lineNr, message) !! DBCSR_WARN handler CHARACTER(len=*), INTENT(in) :: filename INTEGER, INTENT(in) :: lineNr CHARACTER(len=*), INTENT(in) :: message CALL dbcsr_warn(location=dbcsr__l(filename, lineNr), message=message) END SUBROUTINE dbcsr__w FUNCTION dbcsr__l(filename, lineNr) RESULT(location) !! Helper routine to assemble __LOCATION__ CHARACTER(len=*), INTENT(in) :: filename INTEGER, INTENT(in) :: lineNr CHARACTER(len=default_string_length) :: location CHARACTER(len=15) :: lineNr_str WRITE (lineNr_str, FMT='(I10)') lineNr location = TRIM(filename)//":"//TRIM(ADJUSTL(lineNr_str)) END FUNCTION dbcsr__l END MODULE dbcsr_base_hooks dbcsr-2.8.0/src/base/dbcsr_base_uses.f90000066400000000000000000000060531472627742600200120ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! ! Basic use statements and preprocessor macros ! should be included in the use statements USE dbcsr_base_hooks, ONLY: dbcsr__a, & dbcsr__b, & dbcsr__w, & dbcsr__l, & dbcsr_abort, & dbcsr_warn, & timeset, & timestop ! Dangerous: Full path can be arbitrarily long and might overflow Fortran line. #if !defined(__SHORT_FILE__) #define __SHORT_FILE__ __FILE__ #endif #define __LOCATION__ dbcsr__l(__SHORT_FILE__,__LINE__) #define DBCSR_WARN(msg) CALL dbcsr__w(__SHORT_FILE__,__LINE__,msg) #define DBCSR_ABORT(msg) CALL dbcsr__b(__SHORT_FILE__,__LINE__,msg) ! DBCSR_ASSERT can be elided if NDEBUG is defined. #if defined(NDEBUG) # define DBCSR_ASSERT(cond) #else # define DBCSR_ASSERT(cond) IF(.NOT.(cond))CALL dbcsr__a(__SHORT_FILE__,__LINE__) #endif ! The MARK_USED macro can be used to mark an argument/variable as used. ! It is intended to make it possible to switch on -Werror=unused-dummy-argument, ! but deal elegantly with e.g. library wrapper routines that take arguments only used if the library is linked in. ! This code should be valid for any Fortran variable, is always standard conforming, ! and will be optimized away completely by the compiler #define MARK_USED(foo) IF(.FALSE.)THEN; DO ; IF(SIZE(SHAPE(foo))==-1) EXIT ; END DO ; ENDIF ! Calculate version number from 2 or 3 components. Can be used for comparison e.g., ! TO_VERSION3(4, 9, 0) <= TO_VERSION3(__GNUC__, __GNUC_MINOR__, __GNUC_PATCHLEVEL__) ! TO_VERSION(8, 0) <= TO_VERSION(__GNUC__, __GNUC_MINOR__) #define TO_VERSION2(MAJOR, MINOR) ((MAJOR) * 10000 + (MINOR) * 100) #define TO_VERSION3(MAJOR, MINOR, UPDATE) (TO_VERSION2(MAJOR, MINOR) + (UPDATE)) #define TO_VERSION TO_VERSION2 ! LIBXSMM has a FORTRAN-suitable header with macro/version definitions (since v1.8.2). ! Allows macro-toggles (in addition to parameters). #if defined(__LIBXSMM) #include #if !defined(LIBXSMM_CONFIG_VERSION) #error LIBXSMM v1.8.2 or later is required! #endif #endif ! Aliasing __MPI_F08 macro of CP2K to __USE_MPI_F08 macro in DBCSR #if defined(__parallel) && defined(__MPI_F08) #define __USE_MPI_F08 1 #endif dbcsr-2.8.0/src/base/dbcsr_kinds.F000066400000000000000000000102731472627742600167370ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_kinds !! Defines the basic variable types !! @note !! Data type definitions; tested on: !! - IBM AIX xlf90 !! - SGI IRIX f90 !! - CRAY T3E f90 !! - DEC ALPHA f90 !! - NAG_F90 !! - SUN !! - HITACHI IMPLICIT NONE PRIVATE PUBLIC :: sp, dp, print_kind_info, dp_size, sp_size, int_size PUBLIC :: int_1, int_4, int_8, int_1_size, int_2_size, int_4_size, int_8_size PUBLIC :: real_4, real_8, real_4_size, real_8_size PUBLIC :: default_string_length, default_path_length, max_line_length INTEGER, PARAMETER :: sp = SELECTED_REAL_KIND(6, 30) INTEGER, PARAMETER :: dp = SELECTED_REAL_KIND(14, 200) ! we rely on this (libraries) but do not check this INTEGER, PARAMETER :: dp_size = 8, & int_size = BIT_SIZE(0)/8, & sp_size = 4 INTEGER, PARAMETER :: real_4 = SELECTED_REAL_KIND(6, 30) INTEGER, PARAMETER :: real_8 = SELECTED_REAL_KIND(14, 200) INTEGER, PARAMETER :: real_4_size = 4 INTEGER, PARAMETER :: real_8_size = 8 INTEGER, PARAMETER :: int_1 = SELECTED_INT_KIND(2) INTEGER, PARAMETER :: int_1_size = BIT_SIZE(INT(0, int_1))/8 INTEGER, PARAMETER :: int_2 = SELECTED_INT_KIND(4) INTEGER, PARAMETER :: int_2_size = BIT_SIZE(INT(0, int_2))/8 INTEGER, PARAMETER :: int_4 = SELECTED_INT_KIND(5) INTEGER, PARAMETER :: int_4_size = BIT_SIZE(INT(0, int_4))/8 INTEGER, PARAMETER :: int_8 = SELECTED_INT_KIND(10) INTEGER, PARAMETER :: int_8_size = BIT_SIZE(INT(0, int_8))/8 INTEGER, PARAMETER :: default_string_length = 80 INTEGER, PARAMETER :: default_path_length = 1024 INTEGER, PARAMETER :: max_line_length = 2*default_path_length CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_blank_character(2) = (/" ", CHAR(9)/) CONTAINS SUBROUTINE print_kind_info(iw) !! Print informations about the used data types. INTEGER, INTENT(IN) :: iw WRITE (iw, '( /, T2, A )') 'DATA TYPE INFORMATION:' WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') & 'REAL: Data type name:', 'dp', ' Kind value:', KIND(0.0_dp), & ' Precision:', PRECISION(0.0_dp), & ' Smallest non-negligible quantity relative to 1:', & EPSILON(0.0_dp), & ' Smallest positive number:', TINY(0.0_dp), & ' Largest representable number:', HUGE(0.0_dp) WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') & ' Data type name:', 'sp', ' Kind value:', KIND(0.0_sp), & ' Precision:', PRECISION(0.0_sp), & ' Smallest non-negligible quantity relative to 1:', & EPSILON(0.0_sp), & ' Smallest positive number:', TINY(0.0_sp), & ' Largest representable number:', HUGE(0.0_sp) WRITE (iw, '( /,T2,A,T72,A,4(/,T2,A,T61,I20) )') & 'INTEGER: Data type name:', '(default)', ' Kind value:', & KIND(0), & ' Bit size:', BIT_SIZE(0), & ' Largest representable number:', HUGE(0) WRITE (iw, '( /,T2,A,T72,A,/,T2,A,T75,I6,/ )') & 'LOGICAL: Data type name:', '(default)', & ' Kind value:', KIND(.TRUE.) WRITE (iw, '( /,T2,A,T72,A,/,T2,A,T75,I6,/ )') & 'CHARACTER: Data type name:', '(default)', & ' Kind value:', KIND('C') END SUBROUTINE print_kind_info END MODULE dbcsr_kinds dbcsr-2.8.0/src/base/dbcsr_machine.F000066400000000000000000000167771472627742600172520ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_machine USE ISO_FORTRAN_ENV, ONLY: input_unit, & output_unit USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8 USE dbcsr_machine_internal, ONLY: & m_abort, m_chdir, m_flush_internal => m_flush, m_getarg, m_getcwd, m_getlog, m_getpid, & m_hostnm, m_iargc, m_memory, m_memory_details, m_memory_max, m_mov, m_procrun !$ USE OMP_LIB, ONLY: omp_get_wtime IMPLICIT NONE ! Except for some error handling code, all code should ! get a unit number from the print keys or from the logger, in order ! to guarantee correct output behavior, ! for example in farming or path integral runs ! default_input_unit should never be used ! but we need to know what it is, as we should not try to open it for output INTEGER, PUBLIC, PARAMETER :: default_output_unit = output_unit, & default_input_unit = input_unit PRIVATE PUBLIC :: m_walltime, m_datum, m_flush, m_flush_internal, & m_hostnm, m_getcwd, m_getlog, m_getpid, m_getarg, m_procrun, & m_memory, m_iargc, m_abort, m_chdir, m_mov, m_memory_details, & m_energy, m_memory_max, m_cpuinfo ! should only be set according to the state in &GLOBAL LOGICAL, SAVE, PUBLIC :: flush_should_flush = .FALSE. CONTAINS SUBROUTINE m_flush(lunit) !! flushes units if the &GLOBAL flag is set accordingly !! @note !! flushing might degrade performance significantly (30% and more) INTEGER, INTENT(IN) :: lunit IF (flush_should_flush) CALL m_flush_internal(lunit) END SUBROUTINE FUNCTION m_walltime() RESULT(wt) !! returns time from a real-time clock, protected against rolling !! early/easily !! @note !! same implementation for all machines. !! might still roll, if not called multiple times per count_max/count_rate #if defined(__LIBXSMM) USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration #endif REAL(KIND=dp) :: wt #if defined(__LIBXSMM) wt = libxsmm_timer_duration(0_int_8, libxsmm_timer_tick()) #else INTEGER(KIND=int_8) :: count INTEGER(KIND=int_8), SAVE :: count_max, count_rate, cycles = -1, & last_count !$ IF (.FALSE.) THEN ! count lies in [0,count_max] and increases monotonically IF (cycles == -1) THEN ! get parameters of system_clock and initialise CALL SYSTEM_CLOCK(count_rate=count_rate, count_max=count_max) cycles = 0 last_count = 0 END IF CALL SYSTEM_CLOCK(count=count) ! protect against non-standard cases where time might be non-monotonous, ! but it is unlikely that the clock cycled (e.g. underlying system clock adjustments) ! i.e. if count is smaller than last_count by only a small fraction of count_max, ! we use last_count instead ! if count is smaller, we assume that the clock cycled. IF (count < last_count) THEN IF (last_count - count < count_max/100) THEN count = last_count ELSE cycles = cycles + 1 END IF END IF ! keep track of our history last_count = count wt = (REAL(count, KIND=dp) + REAL(cycles, KIND=dp)*(1.0_dp + REAL(count_max, KIND=dp))) & /REAL(count_rate, KIND=dp) !$ ELSE !$ wt = omp_get_wtime() !$ END IF #endif END FUNCTION m_walltime SUBROUTINE m_cpuinfo(model_name) !! reads /proc/cpuinfo if it exists (i.e. Linux) to return relevant info CHARACTER(LEN=default_string_length) :: model_name !! as obtained from the 'model name' field, UNKNOWN otherwise INTEGER, PARAMETER :: bufferlen = 2048 CHARACTER(LEN=bufferlen) :: buffer INTEGER :: i, icol, iline, imod, stat model_name = "UNKNOWN" buffer = "" OPEN (121245, FILE="/proc/cpuinfo", ACTION="READ", STATUS="OLD", ACCESS="STREAM", IOSTAT=stat) IF (stat == 0) THEN DO i = 1, bufferlen READ (121245, END=999) buffer(I:I) END DO 999 CLOSE (121245) imod = INDEX(buffer, "model name") IF (imod > 0) THEN icol = imod - 1 + INDEX(buffer(imod:), ":") iline = icol - 1 + INDEX(buffer(icol:), NEW_LINE('A')) IF (iline == icol - 1) iline = bufferlen + 1 model_name = buffer(icol + 1:iline - 1) END IF END IF END SUBROUTINE m_cpuinfo FUNCTION m_energy() RESULT(wt) !! returns the energy used since some time in the past. !! The precise meaning depends on the infrastructure is available. !! In the cray_pm_energy case, this is the energy used by the node in kJ. REAL(KIND=dp) :: wt #if defined(__CRAY_PM_ENERGY) wt = read_energy("/sys/cray/pm_counters/energy") #elif defined(__CRAY_PM_ACCEL_ENERGY) wt = read_energy("/sys/cray/pm_counters/accel_energy") #else wt = 0.0 ! fallback default #endif END FUNCTION m_energy #if defined(__CRAY_PM_ACCEL_ENERGY) || defined(__CRAY_PM_ENERGY) FUNCTION read_energy(filename) RESULT(wt) !! reads energy values from the sys-filesystem CHARACTER(LEN=*) :: filename REAL(KIND=dp) :: wt CHARACTER(LEN=80) :: DATA INTEGER :: i, iostat INTEGER(KIND=int_8) :: raw OPEN (121245, FILE=filename, ACTION="READ", STATUS="OLD", ACCESS="STREAM") DO I = 1, 80 READ (121245, END=999) DATA(I:I) END DO 999 CLOSE (121245) DATA(I:80) = "" READ (DATA, *, IOSTAT=iostat) raw IF (iostat .NE. 0) THEN wt = 0.0_dp ELSE ! convert from J to kJ wt = raw/1000.0_dp END IF END FUNCTION read_energy #endif SUBROUTINE m_datum(cal_date) !! returns a datum in human readable format using a standard Fortran routine CHARACTER(len=*), INTENT(OUT) :: cal_date CHARACTER(len=10) :: time CHARACTER(len=8) :: date CALL DATE_AND_TIME(date=date, time=time) cal_date = date(1:4)//"-"//date(5:6)//"-"//date(7:8)//" "//time(1:2)//":"//time(3:4)//":"//time(5:10) END SUBROUTINE m_datum END MODULE dbcsr_machine dbcsr-2.8.0/src/base/dbcsr_machine_internal.F000066400000000000000000000016531472627742600211310ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_machine_internal ! use POSIX per default #include "base/dbcsr_machine_posix.f90" END MODULE dbcsr_machine_internal dbcsr-2.8.0/src/base/dbcsr_machine_posix.f90000066400000000000000000000272311472627742600206700ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! !! Implementation of machine interface based on Fortran 2003 and POSIX USE dbcsr_kinds, ONLY: dp, int_8, default_path_length, & default_string_length USE ISO_C_BINDING, ONLY: C_INT, C_NULL_CHAR, C_CHAR, C_PTR, C_NULL_PTR, C_ASSOCIATED, C_F_POINTER IMPLICIT NONE PRIVATE PUBLIC :: m_flush, m_memory, & m_hostnm, m_getcwd, m_getlog, m_getpid, m_getarg, & m_iargc, m_abort, m_chdir, m_mov, & m_memory_details, m_procrun INTEGER(KIND=int_8), PUBLIC, SAVE :: m_memory_max = 0 CONTAINS SUBROUTINE m_abort() !! Can be used to get a nice core INTERFACE SUBROUTINE abort() BIND(C, name="abort") END SUBROUTINE END INTERFACE CALL abort() END SUBROUTINE m_abort FUNCTION m_iargc() RESULT(ic) !! The number of arguments of the fortran program INTEGER :: ic ic = COMMAND_ARGUMENT_COUNT() END FUNCTION m_iargc SUBROUTINE m_flush(lunit) !! Flush a given unit INTEGER, INTENT(IN) :: lunit FLUSH (lunit) END SUBROUTINE m_flush FUNCTION m_procrun(pid) RESULT(run_on) !! Returns if a process is running on the local machine !! 1 if yes and 0 if not INTEGER, INTENT(IN) :: pid INTEGER :: run_on INTEGER :: istat INTERFACE FUNCTION kill(pid, sig) BIND(C, name="kill") RESULT(errno) IMPORT INTEGER(KIND=C_INT), VALUE :: pid, sig INTEGER(KIND=C_INT) :: errno END FUNCTION END INTERFACE ! If sig is 0, then no signal is sent, but error checking is still ! performed; this can be used to check for the existence of a process ! ID or process group ID. istat = kill(pid=pid, sig=0) IF (istat == 0) THEN run_on = 1 ! no error, process exists ELSE run_on = 0 ! error, process probably does not exist END IF END FUNCTION m_procrun SUBROUTINE m_memory(mem) !! Returns the total amount of memory [bytes] in use, if known, zero otherwise INTEGER(KIND=int_8), OPTIONAL, INTENT(OUT) :: mem INTEGER(KIND=int_8) :: mem_local ! ! __NO_STATM_ACCESS can be used to disable the stuff, if getpagesize ! lead to linking errors or /proc/self/statm can not be opened ! #if defined(__NO_STATM_ACCESS) mem_local = 0 #else INTEGER(KIND=int_8) :: m1, m2, m3 CHARACTER(LEN=80) :: DATA INTEGER :: iostat, i ! the size of a page, might not be available everywhere INTERFACE FUNCTION getpagesize() BIND(C, name="getpagesize") RESULT(RES) IMPORT INTEGER(C_INT) :: RES END FUNCTION END INTERFACE ! ! reading from statm ! mem_local = -1 DATA = "" OPEN (121245, FILE="/proc/self/statm", ACTION="READ", STATUS="OLD", ACCESS="STREAM") DO I = 1, 80 READ (121245, END=999) DATA(I:I) END DO 999 CLOSE (121245) DATA(I:80) = "" ! m1 = total ! m2 = resident ! m3 = shared READ (DATA, *, IOSTAT=iostat) m1, m2, m3 IF (iostat .NE. 0) THEN mem_local = 0 ELSE mem_local = m2 #if defined(__STATM_TOTAL) mem_local = m1 #endif #if defined(__STATM_RESIDENT) mem_local = m2 #endif mem_local = mem_local*getpagesize() END IF #endif m_memory_max = MAX(mem_local, m_memory_max) IF (PRESENT(mem)) mem = mem_local END SUBROUTINE m_memory ! ************************************************************************************************** ! *** get more detailed memory info, all units are bytes. ! *** the only 'useful' option is MemLikelyFree which is an estimate of remaining memory ! *** assumed to give info like /proc/meminfo while MeMLikelyFree is the amount of ! *** memory we're likely to be able to allocate, but not necessarily in one chunk ! *** zero means not available ! ************************************************************************************************** SUBROUTINE m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree) INTEGER(kind=int_8), OPTIONAL :: MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree INTEGER, PARAMETER :: Nbuffer = 10000 CHARACTER(LEN=Nbuffer) :: meminfo INTEGER :: i MemTotal = 0 MemFree = 0 Buffers = 0 Cached = 0 Slab = 0 SReclaimable = 0 MemLikelyFree = 0 meminfo = "" OPEN (UNIT=8123, file="/proc/meminfo", ACCESS="STREAM", ERR=901) i = 0 DO i = i + 1 IF (i > Nbuffer) EXIT READ (8123, END=900, ERR=900) meminfo(i:i) END DO 900 CONTINUE meminfo(i:Nbuffer) = "" 901 CONTINUE CLOSE (8123, ERR=902) 902 CONTINUE MemTotal = get_field_value_in_bytes('MemTotal:') MemFree = get_field_value_in_bytes('MemFree:') Buffers = get_field_value_in_bytes('Buffers:') Cached = get_field_value_in_bytes('Cached:') Slab = get_field_value_in_bytes('Slab:') SReclaimable = get_field_value_in_bytes('SReclaimable:') ! opinions here vary but this might work MemLikelyFree = MemFree + Buffers + Cached + SReclaimable CONTAINS INTEGER(int_8) FUNCTION get_field_value_in_bytes(field) CHARACTER(LEN=*) :: field INTEGER :: start INTEGER(KIND=int_8) :: value get_field_value_in_bytes = 0 start = INDEX(meminfo, field) IF (start .NE. 0) THEN start = start + LEN_TRIM(field) IF (start .LT. Nbuffer) THEN READ (meminfo(start:), *, ERR=999, END=999) value ! XXXXXXX convert from Kb to bytes XXXXXXXX get_field_value_in_bytes = value*1024 999 CONTINUE END IF END IF END FUNCTION END SUBROUTINE m_memory_details ! ***************************************************************************** SUBROUTINE m_mov(source, TARGET) CHARACTER(LEN=*), INTENT(IN) :: source, TARGET INTEGER :: istat INTERFACE FUNCTION unlink(path) BIND(C, name="unlink") RESULT(errno) IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: path INTEGER(KIND=C_INT) :: errno END FUNCTION END INTERFACE INTERFACE FUNCTION rename(src, dest) BIND(C, name="rename") RESULT(errno) IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: src, dest INTEGER(KIND=C_INT) :: errno END FUNCTION END INTERFACE IF (TARGET == source) THEN WRITE (*, *) "Warning: m_mov ", TRIM(TARGET), " equals ", TRIM(source) RETURN END IF ! first remove target (needed on windows / mingw) istat = unlink(TRIM(TARGET)//c_null_char) ! ignore istat of unlink ! now move istat = rename(TRIM(source)//c_null_char, TRIM(TARGET)//c_null_char) IF (istat .NE. 0) THEN WRITE (*, *) "Trying to move "//TRIM(source)//" to "//TRIM(TARGET)//"." WRITE (*, *) "rename returned status: ", istat WRITE (*, *) "Problem moving file" CALL m_abort() END IF END SUBROUTINE m_mov ! ***************************************************************************** SUBROUTINE m_hostnm(hname) CHARACTER(len=*), INTENT(OUT) :: hname INTEGER :: istat, i CHARACTER(len=default_path_length) :: buf INTERFACE FUNCTION gethostname(buf, buflen) BIND(C, name="gethostname") RESULT(errno) IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: buf INTEGER(KIND=C_INT), VALUE :: buflen INTEGER(KIND=C_INT) :: errno END FUNCTION END INTERFACE istat = gethostname(buf, LEN(buf)) IF (istat /= 0) THEN WRITE (*, *) "m_hostnm failed" CALL m_abort() END IF i = INDEX(buf, c_null_char) - 1 hname = buf(1:i) END SUBROUTINE m_hostnm ! ***************************************************************************** SUBROUTINE m_getcwd(curdir) CHARACTER(len=*), INTENT(OUT) :: curdir TYPE(C_PTR) :: stat INTEGER :: i CHARACTER(len=default_path_length), TARGET :: tmp INTERFACE FUNCTION getcwd(buf, buflen) BIND(C, name="getcwd") RESULT(stat) IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: buf INTEGER(KIND=C_INT), VALUE :: buflen TYPE(C_PTR) :: stat END FUNCTION END INTERFACE stat = getcwd(tmp, LEN(tmp)) IF (.NOT. C_ASSOCIATED(stat)) THEN WRITE (*, *) "m_getcwd failed" CALL m_abort() END IF i = INDEX(tmp, c_null_char) - 1 curdir = tmp(1:i) END SUBROUTINE m_getcwd ! ***************************************************************************** SUBROUTINE m_chdir(dir, ierror) CHARACTER(len=*), INTENT(IN) :: dir INTEGER, INTENT(OUT) :: ierror INTERFACE FUNCTION chdir(path) BIND(C, name="chdir") RESULT(errno) IMPORT CHARACTER(KIND=C_CHAR), DIMENSION(*) :: path INTEGER(KIND=C_INT) :: errno END FUNCTION END INTERFACE ierror = chdir(TRIM(dir)//c_null_char) END SUBROUTINE m_chdir ! ***************************************************************************** SUBROUTINE m_getlog(user) CHARACTER(len=*), INTENT(OUT) :: user INTEGER :: status ! on a posix system LOGNAME should be defined CALL get_environment_variable("LOGNAME", value=user, status=status) ! nope, check alternative IF (status /= 0) & CALL get_environment_variable("USER", value=user, status=status) ! fall back IF (status /= 0) & user = "root ;-)" END SUBROUTINE m_getlog ! ***************************************************************************** SUBROUTINE m_getpid(pid) INTEGER, INTENT(OUT) :: pid INTERFACE FUNCTION getpid() BIND(C, name="getpid") RESULT(pid) IMPORT INTEGER(KIND=C_INT) :: pid END FUNCTION END INTERFACE pid = getpid() END SUBROUTINE m_getpid ! ***************************************************************************** SUBROUTINE m_getarg(i, arg) INTEGER, INTENT(IN) :: i CHARACTER(len=*), INTENT(OUT) :: arg CHARACTER(len=1024) :: tmp INTEGER :: istat CALL GET_COMMAND_ARGUMENT(i, tmp, status=istat) IF (istat /= 0) THEN WRITE (*, *) "m_getarg failed" CALL m_abort() END IF arg = TRIM(tmp) END SUBROUTINE m_getarg dbcsr-2.8.0/src/block/000077500000000000000000000000001472627742600145205ustar00rootroot00000000000000dbcsr-2.8.0/src/block/PACKAGE000066400000000000000000000002721472627742600154770ustar00rootroot00000000000000{ "description": "DBCSR block level routines", "archive": "libdbcsr", "requires": ["../acc", "../core", "../utils", "../data", "../dist", "../base", "../mpi", "../work"], } dbcsr-2.8.0/src/block/dbcsr_block_access.F000066400000000000000000001420161472627742600204230ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_block_access !! DBCSR block access USE dbcsr_array_types, ONLY: array_data USE dbcsr_btree, ONLY: btree_add, & btree_data_cp2d, & btree_data_dp2d, & btree_data_sp2d, & btree_data_zp2d, & btree_find USE dbcsr_block_operations, ONLY: dbcsr_data_clear, & dbcsr_data_set USE dbcsr_config, ONLY: default_resize_factor USE dbcsr_data_methods, ONLY: dbcsr_data_clear_pointer, & dbcsr_data_ensure_size, & dbcsr_data_get_size_referenced, & dbcsr_data_set_pointer, & dbcsr_get_data, & dbcsr_get_data_p, & dbcsr_get_data_p_s, & dbcsr_get_data_p_d, & dbcsr_get_data_p_c USE dbcsr_dist_methods, ONLY: dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows, & dbcsr_distribution_mp USE dbcsr_dist_operations, ONLY: dbcsr_get_block_index, & dbcsr_get_stored_block_info, & dbcsr_get_stored_coordinates USE dbcsr_index_operations, ONLY: dbcsr_addto_index_array, & dbcsr_clearfrom_index_array, & dbcsr_expand_row_index, & dbcsr_make_dbcsr_index, & dbcsr_sort_indices, & merge_index_arrays USE dbcsr_methods, ONLY: & dbcsr_blk_column_size, dbcsr_blk_row_size, dbcsr_distribution, dbcsr_get_data_type, & dbcsr_get_num_blocks, dbcsr_mutable_instantiated, dbcsr_mutable_new, dbcsr_nblkrows_total, & dbcsr_use_mutable, dbcsr_wm_use_mutable USE dbcsr_mp_methods, ONLY: dbcsr_mp_mynode USE dbcsr_ptr_util, ONLY: pointer_rank_remap2, & pointer_view USE dbcsr_toollib, ONLY: make_coordinate_tuple, & swap USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_scalar_type, dbcsr_slot_blk_p, dbcsr_slot_col_i, dbcsr_slot_nblks, & dbcsr_slot_nze, dbcsr_type, dbcsr_type_complex_4, dbcsr_type_complex_4_2d, & dbcsr_type_complex_8, dbcsr_type_complex_8_2d, dbcsr_type_real_4, dbcsr_type_real_4_2d, & dbcsr_type_real_8, dbcsr_type_real_8_2d USE dbcsr_work_operations, ONLY: add_work_coordinate, & dbcsr_work_create USE dbcsr_kinds, ONLY: dp, & int_8, & real_4, & real_8 #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_block_access' PUBLIC :: dbcsr_get_block_p, & dbcsr_put_block, dbcsr_remove_block PUBLIC :: dbcsr_reserve_block2d, & dbcsr_reserve_blocks, dbcsr_reserve_all_blocks, dbcsr_reserve_diag_blocks INTERFACE dbcsr_get_block_p MODULE PROCEDURE dbcsr_get_block_p_d, dbcsr_get_block_p_s, & dbcsr_get_block_p_z, dbcsr_get_block_p_c MODULE PROCEDURE dbcsr_get_2d_block_p_d, dbcsr_get_2d_block_p_s, & dbcsr_get_2d_block_p_z, dbcsr_get_2d_block_p_c MODULE PROCEDURE dbcsr_get_block_p_area END INTERFACE INTERFACE dbcsr_put_block MODULE PROCEDURE dbcsr_put_block_area MODULE PROCEDURE dbcsr_put_block_d, dbcsr_put_block_s, & dbcsr_put_block_z, dbcsr_put_block_c MODULE PROCEDURE dbcsr_put_block2d_d, dbcsr_put_block2d_s, & dbcsr_put_block2d_z, dbcsr_put_block2d_c END INTERFACE INTERFACE dbcsr_reserve_block2d MODULE PROCEDURE dbcsr_reserve_block2d_s, dbcsr_reserve_block2d_d, & dbcsr_reserve_block2d_c, dbcsr_reserve_block2d_z END INTERFACE INTERFACE dbcsr_set_block_pointer MODULE PROCEDURE dbcsr_set_block_pointer_any MODULE PROCEDURE dbcsr_set_block_pointer_2d_s, & dbcsr_set_block_pointer_2d_d, & dbcsr_set_block_pointer_2d_c, & dbcsr_set_block_pointer_2d_z END INTERFACE LOGICAL, PARAMETER :: careful_mod = .FALSE. LOGICAL, PARAMETER :: debug_mod = .FALSE. INTEGER, PARAMETER, PRIVATE :: rpslot_owner = 1 INTEGER, PARAMETER, PRIVATE :: rpslot_addblks = 2 INTEGER, PARAMETER, PRIVATE :: rpslot_addoffset = 3 INTEGER, PARAMETER, PRIVATE :: rpslot_oldblks = 4 INTEGER, PARAMETER, PRIVATE :: rpslot_oldoffset = 5 INTEGER, PARAMETER, PRIVATE :: rpslot_totaloffset = 6 INTEGER, PARAMETER, PRIVATE :: rpnslots = 6 LOGICAL, PARAMETER, PRIVATE :: detailed_timing = .FALSE. TYPE block_parameters LOGICAL :: tr = .FALSE. INTEGER :: logical_rows = -1, logical_cols = -1 INTEGER :: offset = -1, nze = -1 END TYPE block_parameters TYPE dgemm_join INTEGER :: p_a = -1, p_b = -1, p_c = -1 INTEGER :: last_k = -1, last_n = -1 TYPE(dbcsr_scalar_type) :: alpha = dbcsr_scalar_type(), beta = dbcsr_scalar_type() END TYPE dgemm_join CONTAINS SUBROUTINE dbcsr_remove_block(matrix, row, col, block_nze, block_number) !! Marks a block for removal from a DBCSR matrix. Handles !! symmetric matrices. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col, block_nze !! row of block to remove !! column of block to remove INTEGER, INTENT(IN), OPTIONAL :: block_number !! the block number, if it is known CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_remove_block' INTEGER :: b, c, error_handle, r LOGICAL :: found, tr ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) IF (PRESENT(block_number)) THEN b = block_number IF (block_number .GT. matrix%nblks) & DBCSR_ABORT("Block number too big.") found = .TRUE. ELSE CALL dbcsr_get_block_index(matrix, row, col, r, c, tr, found, b) END IF b = ABS(b) IF (found .AND. b .GT. 0) THEN ! Mark the block for deletion. matrix%blk_p(b) = 0 matrix%valid = .FALSE. ! update nze accordingly matrix%nze = matrix%nze - block_nze IF (debug_mod) THEN IF (matrix%nze < 0) DBCSR_ABORT("nze < 0!") END IF ELSE IF (debug_mod) THEN IF (b .EQ. 0) & DBCSR_WARN("Block does not exist or is already deleted.") END IF END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_remove_block SUBROUTINE dbcsr_get_block_p_area(matrix, row, col, block, tr, found, & row_size, col_size) !! Gets a block from a dbcsr matrix as a data area !! !! Data area !! The pointer encapsulated in the data area points to data stored in the !! matrix. It must be 2-dimensional. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the row !! the column TYPE(dbcsr_data_obj), INTENT(INOUT) :: block !! the block to get LOGICAL, INTENT(OUT) :: tr, found !! whether the data is transposed !! whether the block exists in the matrix INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size !! logical row size of block !! logical column size of block CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_block_p_area' INTEGER :: blk, csize, error_handle, iw, offset, & rsize, stored_col, stored_row LOGICAL :: stored_tr TYPE(btree_data_cp2d) :: data_block_c TYPE(btree_data_dp2d) :: data_block_d TYPE(btree_data_sp2d) :: data_block_s TYPE(btree_data_zp2d) :: data_block_z ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) CALL dbcsr_get_block_index(matrix, row, col, stored_row, stored_col, & stored_tr, found, blk, offset) tr = stored_tr rsize = dbcsr_blk_row_size(matrix, stored_row) csize = dbcsr_blk_column_size(matrix, stored_col) IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize CALL dbcsr_data_clear_pointer(block) IF (found) THEN CALL dbcsr_set_block_pointer(matrix, block, rsize, csize, stored_tr, offset) ELSEIF (ASSOCIATED(matrix%wms)) THEN iw = 1 !$ iw = omp_get_thread_num() + 1 IF (.NOT. dbcsr_use_mutable(matrix)) & DBCSR_ABORT("Can not retrieve blocks from non-mutable work matrices.") IF (dbcsr_mutable_instantiated(matrix%wms(iw)%mutable)) THEN SELECT CASE (block%d%data_type) CASE (dbcsr_type_real_4_2d) CALL btree_find( & matrix%wms(iw)%mutable%m%btree_s, & make_coordinate_tuple(stored_row, stored_col), & data_block_s, found) IF (found) THEN CALL dbcsr_data_set_pointer(block, data_block_s%p) END IF CASE (dbcsr_type_real_8_2d) CALL btree_find( & matrix%wms(iw)%mutable%m%btree_d, & make_coordinate_tuple(stored_row, stored_col), & data_block_d, found) IF (found) THEN CALL dbcsr_data_set_pointer(block, data_block_d%p) END IF CASE (dbcsr_type_complex_4_2d) CALL btree_find( & matrix%wms(iw)%mutable%m%btree_c, & make_coordinate_tuple(stored_row, stored_col), & data_block_c, found) IF (found) THEN CALL dbcsr_data_set_pointer(block, data_block_c%p) END IF CASE (dbcsr_type_complex_8_2d) CALL btree_find( & matrix%wms(iw)%mutable%m%btree_z, & make_coordinate_tuple(stored_row, stored_col), & data_block_z, found) IF (found) THEN CALL dbcsr_data_set_pointer(block, data_block_z%p) END IF CASE default DBCSR_ABORT("Only 2-D data for block pointers!") END SELECT END IF END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_block_p_area SUBROUTINE dbcsr_put_block_area(matrix, row, col, block, lb_row_col, transposed, & summation, flop, scale) !! We allow : !! matrix(dp) [+]= [scale(dp)] * block(dp) !! matrix(dp) [+]= [scale(dp)] * block(sp) !! matrix(sp) [+]= [scale(dp)] * block(sp) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col TYPE(dbcsr_data_obj) :: block INTEGER, DIMENSION(2), INTENT(INOUT), OPTIONAL :: lb_row_col LOGICAL, INTENT(IN), OPTIONAL :: transposed, summation INTEGER(KIND=int_8), INTENT(INOUT), OPTIONAL :: flop TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_put_block_area' INTEGER :: data_type_m, error_handle LOGICAL :: do_scale ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) data_type_m = dbcsr_get_data_type(matrix) do_scale = PRESENT(scale) IF (do_scale) THEN !IF(data_type_m /= scale%data_type) & ! DBCSR_ABORT("Incompatible data types matrix="//data_type_m//" scale="//scale%data_type) END IF IF (.NOT. ASSOCIATED(block%d)) & DBCSR_ABORT("Can only add valid data block!") SELECT CASE (block%d%data_type) CASE (dbcsr_type_real_4) IF (do_scale) THEN IF (data_type_m .EQ. dbcsr_type_real_4) THEN CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_s(block), lb_row_col, transposed, & summation, flop, scale=scale%r_sp) ELSEIF (data_type_m .EQ. dbcsr_type_real_8) THEN CALL dbcsr_put_block(matrix, row, col, & REAL(dbcsr_get_data_p_s(block), real_8), lb_row_col, transposed, & summation, flop, scale=REAL(scale%r_sp, real_8)) END IF ELSE IF (data_type_m .EQ. dbcsr_type_real_4) THEN CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_s(block), lb_row_col, transposed, & summation, flop) ELSEIF (data_type_m .EQ. dbcsr_type_real_8) THEN CALL dbcsr_put_block(matrix, row, col, & REAL(dbcsr_get_data_p_s(block), real_8), lb_row_col, transposed, & summation, flop) END IF END IF CASE (dbcsr_type_real_8) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_d(block), lb_row_col, transposed, & summation, flop, scale=scale%r_dp) ELSE CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_d(block), lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_complex_4) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_c(block), lb_row_col, transposed, & summation, flop, scale=scale%c_sp) ELSE CALL dbcsr_put_block(matrix, row, col, dbcsr_get_data_p_c(block), lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_complex_8) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, block%d%c_dp, lb_row_col, transposed, & summation, flop, scale=scale%c_dp) ELSE CALL dbcsr_put_block(matrix, row, col, block%d%c_dp, lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_real_4_2d) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, block%d%r2_sp, lb_row_col, transposed, & summation, flop, scale=scale%r_sp) ELSE CALL dbcsr_put_block(matrix, row, col, block%d%r2_sp, lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_real_8_2d) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, block%d%r2_dp, lb_row_col, transposed, & summation, flop, scale=scale%r_dp) ELSE CALL dbcsr_put_block(matrix, row, col, block%d%r2_dp, lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_complex_4_2d) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, block%d%c2_sp, lb_row_col, transposed, & summation, flop, scale=scale%c_sp) ELSE CALL dbcsr_put_block(matrix, row, col, block%d%c2_sp, lb_row_col, transposed, & summation, flop) END IF CASE (dbcsr_type_complex_8_2d) IF (do_scale) THEN CALL dbcsr_put_block(matrix, row, col, block%d%c2_dp, lb_row_col, transposed, & summation, flop, scale=scale%c_dp) ELSE CALL dbcsr_put_block(matrix, row, col, block%d%c2_dp, lb_row_col, transposed, & summation, flop) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_put_block_area SUBROUTINE dbcsr_reserve_all_blocks(matrix) !! Inserts all blocks of a dbcsr matrix to make it a full matrix. !! Thus obviously not linear scaling. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Matrix into which blocks should be added. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_reserve_all_blocks' INTEGER :: blk_count, col, col_local, col_s, & error_handle, myrank, rank, row, & row_local, row_s INTEGER, ALLOCATABLE, DIMENSION(:) :: columns, rows INTEGER, DIMENSION(:), POINTER :: local_cols, local_rows LOGICAL :: tr CALL timeset(routineN, error_handle) myrank = dbcsr_mp_mynode(dbcsr_distribution_mp(dbcsr_distribution(matrix))) local_rows => dbcsr_distribution_local_rows(dbcsr_distribution(matrix)) local_cols => dbcsr_distribution_local_cols(dbcsr_distribution(matrix)) blk_count = 0 ! should be possible to loop only over the local blockrows/blockcols DO row_local = 1, SIZE(local_rows) DO col_local = 1, SIZE(local_cols) tr = .FALSE. row = local_rows(row_local) col = local_cols(col_local) row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix, row_s, col_s, rank) ! is that the correct condition for symmetric matrices ? IF (rank .EQ. myrank .AND. row_s .EQ. row .AND. col_s .EQ. col) blk_count = blk_count + 1 END DO END DO ALLOCATE (rows(blk_count), columns(blk_count)) blk_count = 0 DO row_local = 1, SIZE(local_rows) DO col_local = 1, SIZE(local_cols) tr = .FALSE. row = local_rows(row_local) col = local_cols(col_local) row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix, row_s, col_s, rank) IF (rank .EQ. myrank .AND. row_s .EQ. row .AND. col_s .EQ. col) THEN blk_count = blk_count + 1 rows(blk_count) = row columns(blk_count) = col END IF END DO END DO CALL dbcsr_reserve_blocks(matrix, rows, columns) CALL timestop(error_handle) END SUBROUTINE dbcsr_reserve_all_blocks SUBROUTINE dbcsr_reserve_diag_blocks(matrix) !! Inserts diagonal blocks of a dbcsr matrix to make it a matrix with at least all diagonal blocks present TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Matrix into which blocks should be added. INTEGER :: blk_count, col, col_s, myrank, rank, & row, row_s INTEGER, ALLOCATABLE, DIMENSION(:) :: columns, rows LOGICAL :: tr myrank = dbcsr_mp_mynode(dbcsr_distribution_mp(dbcsr_distribution(matrix))) blk_count = 0 ! should be possible to loop only over the local blockrows/blockcols DO row = 1, dbcsr_nblkrows_total(matrix) col = row tr = .FALSE. row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix, row_s, col_s, rank) IF (rank .EQ. myrank .AND. row_s .EQ. row .AND. col_s .EQ. col) blk_count = blk_count + 1 END DO ALLOCATE (rows(blk_count), columns(blk_count)) blk_count = 0 DO row = 1, dbcsr_nblkrows_total(matrix) col = row tr = .FALSE. row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix, row_s, col_s, rank) IF (rank .EQ. myrank .AND. row_s .EQ. row .AND. col_s .EQ. col) THEN blk_count = blk_count + 1 rows(blk_count) = row columns(blk_count) = col END IF END DO CALL dbcsr_reserve_blocks(matrix, rows, columns) END SUBROUTINE dbcsr_reserve_diag_blocks SUBROUTINE dbcsr_reserve_blocks(matrix, rows, columns, blk_pointers) !! Inserts block reservations into a matrix, avoiding the work matrix. !! !! Data !! No data can be specified; instead, space is reserved and zeroed. To !! add data, call dbcsr_put_block afterwards. !! !! Reserving existing blocks !! Duplicates are not added, but allocations may be greater than !! the minimum necessary. !! !! blk_pointers !! When blk_pointers is passed, the newly added blocks use these pointers. !! No data is cleared in this case TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Matrix into which blocks should be added. INTEGER, DIMENSION(:), INTENT(IN) :: rows, columns !! Rows of the blocks to add !! Columns of the blocks to add INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: blk_pointers !! block pointers to use for new blocks CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_reserve_blocks' INTEGER :: blk, blk_p, data_size_new, data_size_old, handle, nblkrows, nblks_actual_added, & nblks_added, nblks_new, nblks_old, new_data_sizes, nze INTEGER, ALLOCATABLE, DIMENSION(:) :: add_blkp, add_cols, add_rows, & added_sizes, new_blk_p, new_col_i, & new_row_i, old_row_i INTEGER, ALLOCATABLE, DIMENSION(:, :) :: added_blk_info ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (SIZE(rows) /= SIZE(columns)) & DBCSR_ABORT("Size of rows and columns array must match.") IF (PRESENT(blk_pointers)) THEN IF (SIZE(rows) /= SIZE(blk_pointers)) & DBCSR_ABORT("Size of rows and block pointecs arrays must match.") data_size_old = 0 ELSE ! Get current data size data_size_old = dbcsr_data_get_size_referenced(matrix%data_area) END IF ! Ensures that the rows and columns are sorted. nblks_added = SIZE(rows) ALLOCATE (add_rows(nblks_added)) add_rows(:) = rows(:) ALLOCATE (add_cols(nblks_added)) add_cols(:) = columns(:) IF (PRESENT(blk_pointers)) THEN ALLOCATE (add_blkp(nblks_added)) add_blkp(:) = blk_pointers(:) CALL dbcsr_sort_indices(nblks_added, add_rows, add_cols, & blk_p=add_blkp) ELSE CALL dbcsr_sort_indices(nblks_added, add_rows, add_cols) END IF nblks_old = dbcsr_get_num_blocks(matrix) nblkrows = dbcsr_nblkrows_total(matrix) IF (SIZE(rows) .GT. 0 .AND. nblkrows .LE. 0) & DBCSR_ABORT("Can not add blocks to matrix with no rows.") ! Adjust the index. ! Get the old row indices ALLOCATE (old_row_i(nblks_old)) CALL dbcsr_expand_row_index(matrix%row_p, old_row_i, & nblkrows, nblks_old) ! Calculate new block pointers. Possibly high estimates. new_data_sizes = 0 blk_p = data_size_old + 1 ! New blocks start at the end of the old ALLOCATE (added_blk_info(3, nblks_added)) ALLOCATE (added_sizes(nblks_added)) DO blk = 1, nblks_added IF (PRESENT(blk_pointers)) THEN blk_p = add_blkp(blk) END IF added_blk_info(1:3, blk) = (/add_rows(blk), add_cols(blk), blk_p/) nze = dbcsr_blk_row_size(matrix, add_rows(blk)) & *dbcsr_blk_column_size(matrix, add_cols(blk)) added_sizes(blk) = nze blk_p = blk_p + nze END DO DEALLOCATE (add_rows) DEALLOCATE (add_cols) IF (PRESENT(blk_pointers)) DEALLOCATE (add_blkp) ! nblks_new = nblks_old + nblks_added ! Possibly high estimate ALLOCATE (new_row_i(nblks_new)) ALLOCATE (new_col_i(nblks_new)) ALLOCATE (new_blk_p(nblks_new)) ! Merge the two indices IF (PRESENT(blk_pointers)) THEN CALL merge_index_arrays(new_row_i, new_col_i, new_blk_p, nblks_new, & old_row_i, matrix%col_i, matrix%blk_p, nblks_old, & added_blk_info, nblks_added, added_nblks=nblks_actual_added) data_size_new = 0 ELSE CALL merge_index_arrays(new_row_i, new_col_i, new_blk_p, nblks_new, & old_row_i, matrix%col_i, matrix%blk_p, nblks_old, & added_blk_info, nblks_added, added_nblks=nblks_actual_added, & added_sizes=added_sizes, added_size_offset=data_size_old + 1, & added_size=data_size_new) END IF nblks_new = nblks_actual_added + nblks_old ! Free some memory DEALLOCATE (added_blk_info) DEALLOCATE (added_sizes) DEALLOCATE (old_row_i) ! We can skip this if no block was actually added. IF (nblks_actual_added .GT. 0) THEN ! Write the new index matrix%nblks = nblks_new matrix%nze = matrix%nze + data_size_new matrix%index(dbcsr_slot_nblks) = matrix%nblks matrix%index(dbcsr_slot_nze) = matrix%index(dbcsr_slot_nze) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, & new_col_i(1:nblks_new), & extra=nblks_new) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & new_blk_p(1:nblks_new)) CALL dbcsr_make_dbcsr_index(matrix%row_p, new_row_i(1:nblks_new), & nblkrows, nblks_new) IF (.NOT. PRESENT(blk_pointers)) THEN ! Resize data area to fit the new blocks. CALL dbcsr_data_ensure_size(matrix%data_area, & data_size=matrix%nze) ! Zero the new data blocks. CALL dbcsr_data_clear(matrix%data_area, & lb=data_size_old + 1, ub=matrix%nze) END IF END IF CALL timestop(handle) END SUBROUTINE dbcsr_reserve_blocks SUBROUTINE dbcsr_set_block_pointer_any(matrix, pointer_any, & rsize, csize, main_tr, base_offset) !! Sets a pointer, possibly using the buffers. TYPE(dbcsr_type), INTENT(IN) :: matrix !! Matrix to use TYPE(dbcsr_data_obj), INTENT(INOUT) :: pointer_any !! The pointer to set INTEGER, INTENT(IN) :: rsize, csize !! Row sizes of block to point to !! Column sizes of block to point to LOGICAL, INTENT(IN) :: main_tr !! Whether block is transposed in the matrix INTEGER, INTENT(IN) :: base_offset !! The block pointer ! --------------------------------------------------------------------------- IF (main_tr) THEN CALL dbcsr_data_set_pointer(pointer_any, csize, rsize, & matrix%data_area, source_lb=base_offset) ELSE CALL dbcsr_data_set_pointer(pointer_any, rsize, csize, & matrix%data_area, source_lb=base_offset) END IF END SUBROUTINE dbcsr_set_block_pointer_any #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE dbcsr_get_2d_block_p_${nametype1}$ (matrix, row, col, block, tr, found, & row_size, col_size) !! Gets a 2-d block from a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the row !! the column ${type1}$, DIMENSION(:, :), POINTER :: block !! the block to get (rank-2 array) LOGICAL, INTENT(OUT) :: tr !! whether the data is transposed LOGICAL, INTENT(OUT) :: found !! whether the block exists in the matrix INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size !! logical row size of block !! logical column size of block CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_2d_block_p_${nametype1}$' ${type1}$, DIMENSION(:), POINTER :: block_1d INTEGER :: rsize, csize, & blk, nze, offset, & stored_row, & stored_col, iw, nwms INTEGER :: error_handle TYPE(btree_data_${nametype1}$p2d) :: data_block LOGICAL :: stored_tr ${type1}$, DIMENSION(1, 1), TARGET, SAVE :: block0 ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) IF (debug_mod) THEN IF (matrix%data_type /= ${dkind1}$) & DBCSR_ABORT("Data type mismatch for requested block.") END IF CALL dbcsr_get_block_index(matrix, row, col, stored_row, stored_col, & stored_tr, found, blk, offset) tr = stored_tr rsize = dbcsr_blk_row_size(matrix, stored_row) csize = dbcsr_blk_column_size(matrix, stored_col) IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize NULLIFY (block) IF (found) THEN nze = rsize*csize IF (nze .eq. 0) THEN found = .TRUE. block => block0(1:0, 1:0) ELSE block_1d => pointer_view(dbcsr_get_data_p( & matrix%data_area, ${zero1[n]}$), offset, offset + nze - 1) CALL dbcsr_set_block_pointer(matrix, block, rsize, csize, offset) END IF ELSEIF (ASSOCIATED(matrix%wms)) THEN nwms = SIZE(matrix%wms) iw = 1 !$ IF (nwms < omp_get_num_threads()) & !$ DBCSR_ABORT("Number of work matrices not equal to number of threads") !$ iw = omp_get_thread_num() + 1 IF (.NOT. dbcsr_use_mutable(matrix)) & DBCSR_ABORT("Can not retrieve blocks from non-mutable work matrices.") IF (dbcsr_use_mutable(matrix)) THEN IF (.NOT. dbcsr_mutable_instantiated(matrix%wms(iw)%mutable)) THEN CALL dbcsr_mutable_new(matrix%wms(iw)%mutable, & dbcsr_get_data_type(matrix)) END IF CALL btree_find( & matrix%wms(iw)%mutable%m%btree_${nametype1}$, & make_coordinate_tuple(stored_row, stored_col), & data_block, found) IF (found) THEN block => data_block%p END IF END IF END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_2d_block_p_${nametype1}$ SUBROUTINE dbcsr_get_block_p_${nametype1}$ (matrix, row, col, block, tr, found, & row_size, col_size) !! Gets a 1-d block from a dbcsr matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the row !! the column ${type1}$, DIMENSION(:), POINTER :: block !! the block to get (rank-1 array) LOGICAL, INTENT(OUT) :: tr !! whether the data is transposed LOGICAL, INTENT(OUT) :: found !! whether the block exists in the matrix INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size !! logical row size of block !! logical column size of block INTEGER :: blk, csize, & nze, offset, & rsize, stored_row, & stored_col LOGICAL :: stored_tr ! --------------------------------------------------------------------------- IF (debug_mod) THEN IF (matrix%data_type /= ${dkind1}$) & DBCSR_ABORT("Data type mismatch for requested block.") END IF CALL dbcsr_get_block_index(matrix, row, col, stored_row, stored_col, & stored_tr, found, blk, offset) tr = stored_tr rsize = dbcsr_blk_row_size(matrix, stored_row) csize = dbcsr_blk_column_size(matrix, stored_col) IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize NULLIFY (block) IF (found) THEN nze = rsize*csize ! block => pointer_view( & dbcsr_get_data_p(matrix%data_area, ${zero1[n]}$), offset, offset + nze - 1 & ) ELSEIF (ASSOCIATED(matrix%wms)) THEN IF (.NOT. dbcsr_use_mutable(matrix)) & DBCSR_ABORT("Can not retrieve blocks from non-mutable work matrices.") IF (dbcsr_use_mutable(matrix)) & DBCSR_ABORT("Can not retrieve rank-1 block pointers from mutable work matrices.") END IF END SUBROUTINE dbcsr_get_block_p_${nametype1}$ SUBROUTINE dbcsr_reserve_block2d_${nametype1}$ (matrix, row, col, block, & transposed, existed) !! Put a 2-D block in a DBCSR matrix using the btree TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the row !! the column ${type1}$, DIMENSION(:, :), POINTER :: block !! the block to reserve; added if not NULL LOGICAL, INTENT(IN), OPTIONAL :: transposed !! the block holds transposed data LOGICAL, INTENT(OUT), OPTIONAL :: existed !! block already existed TYPE(btree_data_${nametype1}$p2d) :: data_block, data_block2 INTEGER :: col_size, row_size, & stored_row, stored_col, & iw, nwms INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size LOGICAL :: found, gift, tr, sym_tr ${type1}$, DIMENSION(:, :), POINTER :: original_block ! --------------------------------------------------------------------------- gift = ASSOCIATED(block) IF (gift) THEN original_block => block ELSE NULLIFY (original_block) END IF row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) row_size = row_blk_size(row) col_size = col_blk_size(col) stored_row = row; stored_col = col IF (PRESENT(transposed)) THEN tr = transposed ELSE tr = .FALSE. END IF sym_tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, stored_row, stored_col) IF (.NOT. ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_create(matrix, work_mutable=.TRUE.) !$OMP MASTER matrix%valid = .FALSE. !$OMP END MASTER !$OMP BARRIER END IF NULLIFY (data_block%p) IF (.NOT. gift) THEN ALLOCATE (data_block%p(row_size, col_size)) block => data_block%p ELSE data_block%p => block END IF data_block%tr = tr nwms = SIZE(matrix%wms) iw = 1 !$ IF (nwms < omp_get_num_threads()) & !$ DBCSR_ABORT("Number of work matrices not equal to number of threads") !$ iw = omp_get_thread_num() + 1 CALL btree_add(matrix%wms(iw)%mutable%m%btree_${nametype1}$, & make_coordinate_tuple(stored_row, stored_col), & data_block, found, data_block2) IF (.NOT. found) THEN #if defined(_OPENMP) && (200711 <= _OPENMP) !$OMP ATOMIC WRITE matrix%valid = .FALSE. #else !$OMP CRITICAL (critical_reserve_block2d) matrix%valid = .FALSE. !$OMP END CRITICAL (critical_reserve_block2d) #endif matrix%wms(iw)%lastblk = matrix%wms(iw)%lastblk + 1 matrix%wms(iw)%datasize = matrix%wms(iw)%datasize + row_size*col_size ELSE IF (.NOT. gift) THEN DEALLOCATE (data_block%p) ELSE DEALLOCATE (original_block) END IF block => data_block2%p END IF IF (PRESENT(existed)) existed = found END SUBROUTINE dbcsr_reserve_block2d_${nametype1}$ SUBROUTINE dbcsr_put_block2d_${nametype1}$ (matrix, row, col, block, lb_row_col, transposed, & summation, flop, scale) !! Put a 2-D block in a DBCSR matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the row !! the column ${type1}$, DIMENSION(:, :), INTENT(IN), & CONTIGUOUS, TARGET :: block !! the block to put INTEGER, DIMENSION(2), OPTIONAL, INTENT(INOUT) :: lb_row_col LOGICAL, INTENT(IN), OPTIONAL :: transposed, summation !! the block is transposed !! if block exists, then sum the new block to the old one instead of replacing it INTEGER(KIND=int_8), INTENT(INOUT), OPTIONAL :: flop ${type1}$, INTENT(IN), OPTIONAL :: scale !! scale the block being added ${type1}$, DIMENSION(:), POINTER :: block_1d NULLIFY (block_1d) block_1d(1:SIZE(block)) => block CALL dbcsr_put_block(matrix, row, col, block_1d, lb_row_col, transposed, summation, flop, scale) END SUBROUTINE dbcsr_put_block2d_${nametype1}$ SUBROUTINE dbcsr_put_block_${nametype1}$ (matrix, row, col, block, lb_row_col, transposed, & summation, flop, scale) !! Inserts a block in a dbcsr matrix. !! If the block exists, the current data is overwritten. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, col !! the logical row !! the logical column ${type1}$, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: block !! the block to put INTEGER, DIMENSION(2), OPTIONAL, INTENT(INOUT) :: lb_row_col LOGICAL, INTENT(IN), OPTIONAL :: transposed, summation !! the block is transposed !! if block exists, then sum the new block to the old one instead of replacing it INTEGER(KIND=int_8), INTENT(INOUT), OPTIONAL :: flop ${type1}$, INTENT(IN), OPTIONAL :: scale !! scale the OBblock being added TYPE(btree_data_${nametype1}$p2d) :: data_block, data_block2 INTEGER :: blk, col_size, & nze, offset, & row_size, blk_p, & stored_row, stored_col, & iw, nwms LOGICAL :: found, tr, do_sum, tr_diff ${type1}$, DIMENSION(:), POINTER :: block_1d INTEGER(KIND=int_8) :: my_flop ! --------------------------------------------------------------------------- IF (PRESENT(transposed)) THEN tr = transposed ELSE tr = .FALSE. END IF IF (PRESENT(summation)) THEN do_sum = summation ELSE do_sum = .FALSE. END IF my_flop = 0 row_size = dbcsr_blk_row_size(matrix, row) col_size = dbcsr_blk_column_size(matrix, col) IF (tr) CALL swap(row_size, col_size) stored_row = row; stored_col = col nze = row_size*col_size ! IF (debug_mod .AND. SIZE(block) < nze) & DBCSR_ABORT("Invalid block dimensions") CALL dbcsr_get_stored_block_info(matrix, stored_row, stored_col, & found, blk, lb_row_col, offset) IF (found) THEN ! let's copy the block offset = ABS(offset) ! Fix the index if the new block's transpose flag is different ! from the old one. tr_diff = .FALSE. IF (matrix%blk_p(blk) .LT. 0 .NEQV. tr) THEN tr_diff = .TRUE. matrix%blk_p(blk) = -matrix%blk_p(blk) END IF block_1d => pointer_view(dbcsr_get_data_p( & matrix%data_area, ${zero1[n]}$), offset, offset + nze - 1) IF (nze .GT. 0) THEN IF (do_sum) THEN IF (tr_diff) & block_1d = RESHAPE(TRANSPOSE(RESHAPE(block_1d, (/col_size, row_size/))), (/nze/)) IF (PRESENT(scale)) THEN CALL ${nametype1}$axpy(nze, scale, block(1:nze), 1, & block_1d, 1) ELSE CALL ${nametype1}$axpy(nze, ${one1[n]}$, block(1:nze), 1, & block_1d, 1) END IF my_flop = my_flop + nze*2 ELSE IF (PRESENT(scale)) THEN CALL ${nametype1}$copy(nze, scale*block(1:nze), 1, & block_1d, 1) ELSE CALL ${nametype1}$copy(nze, block(1:nze), 1, & block_1d, 1) END IF END IF END IF ELSE !!@@@ !call dbcsr_assert (associated (matrix%wms), dbcsr_fatal_level,& ! dbcsr_caller_error, routineN, "Work matrices not prepared") IF (.NOT. ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_create(matrix, nblks_guess=1, & sizedata_guess=nze) END IF nwms = SIZE(matrix%wms) iw = 1 !$ IF (debug_mod .AND. nwms < omp_get_num_threads()) & !$ DBCSR_ABORT("Number of work matrices not equal to number of threads") !$ iw = omp_get_thread_num() + 1 blk_p = matrix%wms(iw)%datasize + 1 IF (.NOT. dbcsr_wm_use_mutable(matrix%wms(iw))) THEN IF (tr) blk_p = -blk_p CALL add_work_coordinate(matrix%wms(iw), row, col, blk_p) CALL dbcsr_data_ensure_size(matrix%wms(iw)%data_area, & matrix%wms(iw)%datasize + nze, & factor=default_resize_factor) IF (PRESENT(scale)) THEN CALL dbcsr_data_set(matrix%wms(iw)%data_area, ABS(blk_p), & data_size=nze, src=scale*block, source_lb=1) ELSE CALL dbcsr_data_set(matrix%wms(iw)%data_area, ABS(blk_p), & data_size=nze, src=block, source_lb=1) END IF ELSE ALLOCATE (data_block%p(row_size, col_size)) IF (PRESENT(scale)) THEN data_block%p(:, :) = scale*RESHAPE(block, (/row_size, col_size/)) ELSE data_block%p(:, :) = RESHAPE(block, (/row_size, col_size/)) END IF data_block%tr = tr IF (.NOT. dbcsr_mutable_instantiated(matrix%wms(iw)%mutable)) THEN CALL dbcsr_mutable_new(matrix%wms(iw)%mutable, & dbcsr_get_data_type(matrix)) END IF IF (.NOT. do_sum) THEN CALL btree_add( & matrix%wms(iw)%mutable%m%btree_${nametype1}$, & make_coordinate_tuple(stored_row, stored_col), & data_block, found, data_block2, replace=.TRUE.) IF (found) THEN IF (.NOT. ASSOCIATED(data_block2%p)) & DBCSR_WARN("Data was not present in block") IF (ASSOCIATED(data_block2%p)) DEALLOCATE (data_block2%p) END IF ELSE CALL btree_add( & matrix%wms(iw)%mutable%m%btree_${nametype1}$, & make_coordinate_tuple(stored_row, stored_col), & data_block, found, data_block2, replace=.FALSE.) IF (found) THEN IF (nze > 0) & CALL ${nametype1}$axpy(nze, ${one1[n]}$, block, 1, & data_block2%p, 1) IF (.NOT. ASSOCIATED(data_block%p)) & DBCSR_WARN("Data was not present in block") IF (ASSOCIATED(data_block%p)) DEALLOCATE (data_block%p) END IF END IF IF (.NOT. found) THEN matrix%wms(iw)%lastblk = matrix%wms(iw)%lastblk + 1 END IF END IF IF (.NOT. found) THEN matrix%wms(iw)%datasize = matrix%wms(iw)%datasize + nze END IF !$OMP ATOMIC WRITE matrix%valid = .FALSE. END IF IF (PRESENT(flop)) flop = flop + my_flop END SUBROUTINE dbcsr_put_block_${nametype1}$ SUBROUTINE dbcsr_set_block_pointer_2d_${nametype1}$ ( & matrix, pointer_any, rsize, csize, base_offset) !! Sets a pointer, possibly using the buffers. TYPE(dbcsr_type), INTENT(IN) :: matrix !! Matrix to use ${type1}$, DIMENSION(:, :), POINTER :: pointer_any !! The pointer to set INTEGER, INTENT(IN) :: rsize, csize !! Row size of block to point to !! Column size of block to point to INTEGER, INTENT(IN) :: base_offset !! The block pointer CHARACTER(len=*), PARAMETER :: & routineN = 'dbcsr_set_block_pointer_2d_${nametype1}$' INTEGER :: error_handler ${type1}$, DIMENSION(:), POINTER :: lin_blk_p ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handler) CALL dbcsr_get_data(matrix%data_area, lin_blk_p, & lb=base_offset, ub=base_offset + rsize*csize - 1) CALL pointer_rank_remap2(pointer_any, rsize, csize, & lin_blk_p) IF (careful_mod) CALL timestop(error_handler) END SUBROUTINE dbcsr_set_block_pointer_2d_${nametype1}$ #:endfor END MODULE dbcsr_block_access dbcsr-2.8.0/src/block/dbcsr_block_operations.F000066400000000000000000002565161472627742600213600ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_block_operations !! Routines for basic block transformations. USE dbcsr_acc_devmem, ONLY: acc_devmem_allocated, & acc_devmem_setzero_bytes USE dbcsr_data_methods_low, ONLY: dbcsr_data_exists, & dbcsr_data_get_size, & dbcsr_data_get_size_referenced, & dbcsr_data_get_type, & dbcsr_data_verify_bounds, & dbcsr_type_2d_to_1d, & dbcsr_type_is_2d USE dbcsr_ptr_util, ONLY: memory_copy USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_datatype_sizeof, dbcsr_scalar_type, dbcsr_type_complex_4, & dbcsr_type_complex_4_2d, dbcsr_type_complex_8, dbcsr_type_complex_8_2d, dbcsr_type_real_4, & dbcsr_type_real_4_2d, dbcsr_type_real_8, dbcsr_type_real_8_2d USE dbcsr_kinds, ONLY: dp, & real_4, & real_8, & sp #include "base/dbcsr_base_uses.f90" IMPLICIT NONE #if defined(__LIBXSMM) && TO_VERSION(1, 10) < TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) # define __LIBXSMM_BLOCKOPS #endif #if defined(__LIBXSMM) && TO_VERSION(1, 10) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) # define __LIBXSMM_TRANS #endif #if defined(__MKL) || defined(__LIBXSMM_TRANS) || defined(__LIBXSMM_BLOCKOPS) || !defined(NDEBUG) ! MKL: mkl_trans.fi header is obsolescent (use implicit "interface") # define PURE_BLOCKOPS #else ! MKL: routines are impure, LIBXSMM: C_LOC is impure (F-standard mistake) # define PURE_BLOCKOPS PURE #endif PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_block_operations' PUBLIC :: dbcsr_block_transpose, dbcsr_block_transpose_aa, dbcsr_data_set PUBLIC :: dbcsr_block_copy_aa, dbcsr_block_partial_copy PUBLIC :: dbcsr_data_clear PUBLIC :: dbcsr_block_scale, dbcsr_block_conjg, dbcsr_block_real_neg PUBLIC :: dbcsr_data_copy PUBLIC :: block_add ! For quick access PUBLIC :: block_copy_s, block_copy_d, & block_copy_c, block_copy_z INTERFACE dbcsr_block_transpose MODULE PROCEDURE block_transpose_inplace_s, block_transpose_inplace_d, & block_transpose_inplace_c, block_transpose_inplace_z MODULE PROCEDURE block_transpose_copy_d, block_transpose_copy_s, & block_transpose_copy_z, block_transpose_copy_c MODULE PROCEDURE block_transpose_copy_2d1d_d, & block_transpose_copy_2d1d_s, & block_transpose_copy_2d1d_z, & block_transpose_copy_2d1d_c MODULE PROCEDURE block_transpose_copy_1d2d_d, & block_transpose_copy_1d2d_s, & block_transpose_copy_1d2d_z, & block_transpose_copy_1d2d_c MODULE PROCEDURE dbcsr_block_transpose_aa, dbcsr_block_transpose_a END INTERFACE INTERFACE dbcsr_block_copy MODULE PROCEDURE block_copy_2d1d_s, block_copy_2d1d_d, & block_copy_2d1d_c, block_copy_2d1d_z MODULE PROCEDURE block_copy_1d2d_s, block_copy_1d2d_d, & block_copy_1d2d_c, block_copy_1d2d_z MODULE PROCEDURE block_copy_1d1d_s, block_copy_1d1d_d, & block_copy_1d1d_c, block_copy_1d1d_z MODULE PROCEDURE block_copy_2d2d_s, block_copy_2d2d_d, & block_copy_2d2d_c, block_copy_2d2d_z END INTERFACE INTERFACE dbcsr_data_clear MODULE PROCEDURE dbcsr_data_clear_nt MODULE PROCEDURE dbcsr_data_clear0 END INTERFACE ! Supports copy between two data areas, or to a data area from a ! given explicit array. INTERFACE dbcsr_data_set MODULE PROCEDURE dbcsr_data_copy_aa, dbcsr_data_set_as, & dbcsr_data_set_ad, dbcsr_data_set_ac, dbcsr_data_set_az END INTERFACE INTERFACE dbcsr_data_copy MODULE PROCEDURE dbcsr_data_copy_aa2, dbcsr_data_set_as, & dbcsr_data_set_ad, dbcsr_data_set_ac, dbcsr_data_set_az END INTERFACE INTERFACE block_add MODULE PROCEDURE block_add_anytype MODULE PROCEDURE block_add_anytype_bounds MODULE PROCEDURE block_add_s, block_add_d, block_add_c, block_add_z END INTERFACE block_add LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. CONTAINS SUBROUTINE dbcsr_block_transpose_aa(dst, src, & row_size, col_size, lb, source_lb, scale, lb2, source_lb2) !! Copy data from one data area to another. !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! destination data area TYPE(dbcsr_data_obj), INTENT(IN) :: src !! source data area INTEGER, INTENT(IN) :: row_size, col_size !! row size of existing block !! column size of existing block INTEGER, INTENT(IN), OPTIONAL :: lb, source_lb !! lower bound for destination (and source if not given explicitly) !! lower bound of source TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale !! scale data INTEGER, INTENT(IN), OPTIONAL :: lb2, source_lb2 !! lower bound of 2nd dimension for target !! lower bound of 2nd dimension for source INTEGER :: data_size, lb2_s, lb2_t, lb_s, lb_t, & ub_s, ub_t ! --------------------------------------------------------------------------- IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d) .OR. .NOT. ASSOCIATED(src%d)) & DBCSR_ABORT("Data areas must be setup.") IF (dst%d%data_type /= src%d%data_type) & DBCSR_ABORT("Data type must be the same.") IF (dst%d%data_type .NE. dbcsr_type_real_8 & .AND. dst%d%data_type .NE. dbcsr_type_real_4 & .AND. dst%d%data_type .NE. dbcsr_type_complex_8 & .AND. dst%d%data_type .NE. dbcsr_type_complex_4 & .AND. dst%d%data_type .NE. dbcsr_type_real_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_real_4_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_4_2d) & DBCSR_WARN("Incorrect data type.") IF (PRESENT(scale)) THEN IF (dbcsr_type_is_2d(src%d%data_type)) THEN IF (scale%data_type /= dbcsr_type_2d_to_1d(src%d%data_type)) & DBCSR_ABORT("Incompatible data types") ELSE IF (scale%data_type /= src%d%data_type) & DBCSR_ABORT("Incompatible data types") END IF END IF END IF data_size = row_size*col_size lb_t = 1 IF (PRESENT(lb)) lb_t = lb ub_t = lb_t + data_size - 1 IF (PRESENT(source_lb)) THEN lb_s = source_lb ub_s = source_lb + data_size - 1 ELSE lb_s = lb_t ub_s = ub_t END IF lb2_t = 1 IF (PRESENT(lb2)) lb2_t = lb2 IF (PRESENT(source_lb2)) THEN lb2_s = source_lb2 ELSE lb2_s = lb2_t END IF SELECT CASE (src%d%data_type) CASE (dbcsr_type_real_8) IF (PRESENT(scale)) THEN CALL dbcsr_block_transpose(dst%d%r_dp(lb_t:ub_t), & src%d%r_dp(lb_s:ub_s)*scale%r_dp, & row_size, col_size) ELSE CALL dbcsr_block_transpose(dst%d%r_dp(lb_t:ub_t), & src%d%r_dp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_real_4) IF (PRESENT(scale)) THEN CALL dbcsr_block_transpose(dst%d%r_sp(lb_t:ub_t), & src%d%r_sp(lb_s:ub_s)*scale%r_sp, & row_size, col_size) ELSE CALL dbcsr_block_transpose(dst%d%r_sp(lb_t:ub_t), & src%d%r_sp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_complex_8) IF (PRESENT(scale)) THEN CALL dbcsr_block_transpose(dst%d%c_dp(lb_t:ub_t), & src%d%c_dp(lb_s:ub_s)*scale%c_dp, & row_size, col_size) ELSE CALL dbcsr_block_transpose(dst%d%c_dp(lb_t:ub_t), & src%d%c_dp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_complex_4) IF (PRESENT(scale)) THEN CALL dbcsr_block_transpose(dst%d%c_sp(lb_t:ub_t), & src%d%c_sp(lb_s:ub_s)*scale%c_sp, & row_size, col_size) ELSE CALL dbcsr_block_transpose(dst%d%c_sp(lb_t:ub_t), & src%d%c_sp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_real_8_2d) IF (PRESENT(scale)) THEN dst%d%r2_dp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%r2_dp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1) & *scale%r_dp) ELSE dst%d%r2_dp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%r2_dp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1)) END IF CASE (dbcsr_type_real_4_2d) IF (PRESENT(scale)) THEN dst%d%r2_sp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%r2_sp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1) & *scale%r_sp) ELSE dst%d%r2_sp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%r2_sp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1)) END IF CASE (dbcsr_type_complex_8_2d) IF (PRESENT(scale)) THEN dst%d%c2_dp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%c2_dp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1) & *scale%c_dp) ELSE dst%d%c2_dp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%c2_dp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1)) END IF CASE (dbcsr_type_complex_4_2d) IF (PRESENT(scale)) THEN dst%d%c2_sp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%c2_sp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1) & *scale%c_sp) ELSE dst%d%c2_sp(lb_t:lb_t + col_size - 1, lb2_t:lb2_t + row_size - 1) = & TRANSPOSE( & src%d%c2_sp(lb_s:lb_s + row_size - 1, lb2_s:lb2_s + col_size - 1)) END IF CASE default DBCSR_ABORT("Incorrect data type.") END SELECT END SUBROUTINE dbcsr_block_transpose_aa SUBROUTINE dbcsr_block_copy_aa(dst, src, & row_size, col_size, lb, source_lb, scale) !! Copy data from one data area to another. !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! destination data area TYPE(dbcsr_data_obj), INTENT(IN) :: src !! source data area INTEGER, INTENT(IN) :: row_size, col_size !! row size of existing block !! column size of existing block INTEGER, INTENT(IN), OPTIONAL :: lb, source_lb !! lower bound for destination (and source if not given explicitly) !! lower bound of source TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale !! scale data INTEGER :: data_size, lb_s, lb_t, ub_s, ub_t ! --------------------------------------------------------------------------- IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d) .OR. .NOT. ASSOCIATED(src%d)) & DBCSR_ABORT("Data areas must be setup.") IF (dst%d%data_type /= src%d%data_type) & DBCSR_ABORT("Data type must be the same.") IF (dst%d%data_type .NE. dbcsr_type_real_8 & .AND. dst%d%data_type .NE. dbcsr_type_real_4 & .AND. dst%d%data_type .NE. dbcsr_type_complex_8 & .AND. dst%d%data_type .NE. dbcsr_type_complex_4) & DBCSR_WARN("Incorrect data type.") IF (PRESENT(scale)) THEN IF (dbcsr_type_is_2d(src%d%data_type)) THEN IF (scale%data_type /= dbcsr_type_2d_to_1d(src%d%data_type)) & DBCSR_ABORT("Incompatible data types") ELSE IF (scale%data_type /= src%d%data_type) & DBCSR_ABORT("Incompatible data types") END IF END IF END IF data_size = row_size*col_size lb_t = 1 IF (PRESENT(lb)) lb_t = lb ub_t = lb_t + data_size - 1 IF (PRESENT(source_lb)) THEN lb_s = source_lb ub_s = source_lb + data_size - 1 ELSE lb_s = lb_t ub_s = ub_t END IF SELECT CASE (src%d%data_type) CASE (dbcsr_type_real_8) IF (PRESENT(scale)) THEN CALL dbcsr_block_copy(dst%d%r_dp(lb_t:ub_t), & src%d%r_dp(lb_s:ub_s)*scale%r_dp, & row_size, col_size) ELSE CALL dbcsr_block_copy(dst%d%r_dp(lb_t:ub_t), & src%d%r_dp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_real_4) IF (PRESENT(scale)) THEN CALL dbcsr_block_copy(dst%d%r_sp(lb_t:ub_t), & src%d%r_sp(lb_s:ub_s)*scale%r_sp, & row_size, col_size) ELSE CALL dbcsr_block_copy(dst%d%r_sp(lb_t:ub_t), & src%d%r_sp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_complex_8) IF (PRESENT(scale)) THEN CALL dbcsr_block_copy(dst%d%c_dp(lb_t:ub_t), & src%d%c_dp(lb_s:ub_s)*scale%c_dp, & row_size, col_size) ELSE CALL dbcsr_block_copy(dst%d%c_dp(lb_t:ub_t), & src%d%c_dp(lb_s:ub_s), & row_size, col_size) END IF CASE (dbcsr_type_complex_4) IF (PRESENT(scale)) THEN CALL dbcsr_block_copy(dst%d%c_sp(lb_t:ub_t), & src%d%c_sp(lb_s:ub_s)*scale%c_sp, & row_size, col_size) ELSE CALL dbcsr_block_copy(dst%d%c_sp(lb_t:ub_t), & src%d%c_sp(lb_s:ub_s), & row_size, col_size) END IF CASE default DBCSR_ABORT("Incorrect data type.") END SELECT END SUBROUTINE dbcsr_block_copy_aa SUBROUTINE dbcsr_block_scale(dst, scale, & row_size, col_size, lb, lb2) !! Scale a data area. !! There are no checks done for correctness! !! !! History !! - 2010-09 [??] Copied from block_transpose? !! - 2010-09-20 [UB] Swaps/corrects row/column definitions for 2-D bounds TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst TYPE(dbcsr_scalar_type), INTENT(IN) :: scale !! scale data INTEGER, INTENT(IN) :: row_size, col_size !! row size of existing block !! column size of existing block INTEGER, INTENT(IN), OPTIONAL :: lb, lb2 !! lower bound for destination (and source if not given explicitly) !! lower bound of 2nd dimension for target CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_block_scale' INTEGER :: data_size, handle, lb2_t, lb_t, ub_t ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d)) & DBCSR_ABORT("Data area must be setup.") IF (dst%d%data_type .NE. dbcsr_type_real_8 & .AND. dst%d%data_type .NE. dbcsr_type_real_4 & .AND. dst%d%data_type .NE. dbcsr_type_complex_8 & .AND. dst%d%data_type .NE. dbcsr_type_complex_4 & .AND. dst%d%data_type .NE. dbcsr_type_real_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_real_4_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_4_2d) & DBCSR_WARN("Incorrect data type.") END IF IF (scale%data_type /= dbcsr_type_2d_to_1d(dst%d%data_type)) & DBCSR_ABORT("Incompatible data types") data_size = row_size*col_size lb_t = 1 IF (PRESENT(lb)) lb_t = lb ub_t = lb_t + data_size - 1 lb2_t = 1 IF (PRESENT(lb2)) lb2_t = lb2 SELECT CASE (dst%d%data_type) CASE (dbcsr_type_real_8) dst%d%r_dp(lb_t:ub_t) = dst%d%r_dp(lb_t:ub_t)*scale%r_dp CASE (dbcsr_type_real_4) dst%d%r_sp(lb_t:ub_t) = dst%d%r_sp(lb_t:ub_t)*scale%r_sp CASE (dbcsr_type_complex_8) dst%d%c_dp(lb_t:ub_t) = dst%d%c_dp(lb_t:ub_t)*scale%c_dp CASE (dbcsr_type_complex_4) dst%d%c_sp(lb_t:ub_t) = dst%d%c_sp(lb_t:ub_t)*scale%c_sp CASE (dbcsr_type_real_8_2d) dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)*scale%r_dp CASE (dbcsr_type_real_4_2d) dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)*scale%r_sp CASE (dbcsr_type_complex_8_2d) dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)*scale%c_dp CASE (dbcsr_type_complex_4_2d) dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)*scale%c_sp CASE default DBCSR_ABORT("Incorrect data type.") END SELECT IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_block_scale SUBROUTINE dbcsr_block_real_neg(dst, & row_size, col_size, lb, lb2) !! Negates the real part of a block !! There are no checks done for correctness! !! !! History !! - 2010-09 [??] Copied from block_transpose? !! - 2010-09-20 [UB] Swaps/corrects row/column definitions for 2-D bounds TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst INTEGER, INTENT(IN) :: row_size, col_size !! row size of existing block !! column size of existing block INTEGER, INTENT(IN), OPTIONAL :: lb, lb2 !! lower bound for destination (and source if not given explicitly) !! lower bound of 2nd dimension for target CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_block_real_neg' INTEGER :: data_size, handle, lb2_t, lb_t, ub_t ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d)) & DBCSR_ABORT("Data area must be setup.") IF (dst%d%data_type .NE. dbcsr_type_real_8 & .AND. dst%d%data_type .NE. dbcsr_type_real_4 & .AND. dst%d%data_type .NE. dbcsr_type_complex_8 & .AND. dst%d%data_type .NE. dbcsr_type_complex_4 & .AND. dst%d%data_type .NE. dbcsr_type_real_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_real_4_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_4_2d) & DBCSR_WARN("Incorrect data type.") END IF data_size = row_size*col_size lb_t = 1 IF (PRESENT(lb)) lb_t = lb ub_t = lb_t + data_size - 1 lb2_t = 1 IF (PRESENT(lb2)) lb2_t = lb2 SELECT CASE (dst%d%data_type) CASE (dbcsr_type_real_8) dst%d%r_dp(lb_t:ub_t) = -dst%d%r_dp(lb_t:ub_t) CASE (dbcsr_type_real_4) dst%d%r_sp(lb_t:ub_t) = -dst%d%r_sp(lb_t:ub_t) CASE (dbcsr_type_complex_8) dst%d%c_dp(lb_t:ub_t) = CMPLX( & -REAL(dst%d%c_dp(lb_t:ub_t), KIND=real_8), & AIMAG(dst%d%c_dp(lb_t:ub_t)), & KIND=real_8) CASE (dbcsr_type_complex_4) dst%d%c_sp(lb_t:ub_t) = CMPLX( & -REAL(dst%d%c_sp(lb_t:ub_t), KIND=real_4), & AIMAG(dst%d%c_sp(lb_t:ub_t)), & KIND=real_4) CASE (dbcsr_type_real_8_2d) dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & -dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) CASE (dbcsr_type_real_4_2d) dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & -dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) CASE (dbcsr_type_complex_8_2d) dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & CMPLX( & -REAL(dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1), KIND=real_8), & AIMAG(dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)), & KIND=real_8) CASE (dbcsr_type_complex_4_2d) dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & CMPLX( & -REAL(dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1), KIND=real_4), & AIMAG(dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)), & KIND=real_4) CASE default DBCSR_ABORT("Incorrect data type.") END SELECT IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_block_real_neg SUBROUTINE dbcsr_block_conjg(dst, & row_size, col_size, lb, lb2) !! Conjugate a data area. !! There are no checks done for correctness! !! !! History !! - 2010-09 [??] Copied from block_transpose? !! - 2010-09-20 [UB] Swaps/corrects row/column definitions for 2-D bounds TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst INTEGER, INTENT(IN) :: row_size, col_size !! row size of existing block !! column size of existing block INTEGER, INTENT(IN), OPTIONAL :: lb, lb2 !! lower bound for destination (and source if not given explicitly) !! lower bound of 2nd dimension for target CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_block_conjg' INTEGER :: data_size, handle, lb2_t, lb_t, ub_t ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d)) & DBCSR_ABORT("Data area must be setup.") IF (dst%d%data_type .NE. dbcsr_type_real_8 & .AND. dst%d%data_type .NE. dbcsr_type_real_4 & .AND. dst%d%data_type .NE. dbcsr_type_complex_8 & .AND. dst%d%data_type .NE. dbcsr_type_complex_4 & .AND. dst%d%data_type .NE. dbcsr_type_real_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_real_4_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_8_2d & .AND. dst%d%data_type .NE. dbcsr_type_complex_4_2d) & DBCSR_WARN("Incorrect data type.") END IF data_size = row_size*col_size lb_t = 1 IF (PRESENT(lb)) lb_t = lb ub_t = lb_t + data_size - 1 lb2_t = 1 IF (PRESENT(lb2)) lb2_t = lb2 SELECT CASE (dst%d%data_type) CASE (dbcsr_type_real_8) dst%d%r_dp(lb_t:ub_t) = dst%d%r_dp(lb_t:ub_t) CASE (dbcsr_type_real_4) dst%d%r_sp(lb_t:ub_t) = dst%d%r_sp(lb_t:ub_t) CASE (dbcsr_type_complex_8) dst%d%c_dp(lb_t:ub_t) = CONJG(dst%d%c_dp(lb_t:ub_t)) CASE (dbcsr_type_complex_4) dst%d%c_sp(lb_t:ub_t) = CONJG(dst%d%c_sp(lb_t:ub_t)) CASE (dbcsr_type_real_8_2d) dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%r2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) CASE (dbcsr_type_real_4_2d) dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & dst%d%r2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) CASE (dbcsr_type_complex_8_2d) dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & CONJG(dst%d%c2_dp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)) CASE (dbcsr_type_complex_4_2d) dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1) = & CONJG(dst%d%c2_sp(lb_t:lb_t + row_size - 1, lb2_t:lb2_t + col_size - 1)) CASE default DBCSR_ABORT("Incorrect data type.") END SELECT IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_block_conjg SUBROUTINE dbcsr_block_transpose_a(area, row_size, col_size) !! In-place transpose of encapsulated data !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! encapsulated data area INTEGER, INTENT(IN) :: row_size, col_size !! number of rows in existing block !! number of columns in existing block CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_block_transpose_a' INTEGER :: handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, handle) SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_block_transpose(area%d%r_dp, & row_size, col_size) CASE (dbcsr_type_real_4) CALL dbcsr_block_transpose(area%d%r_sp, & row_size, col_size) CASE (dbcsr_type_complex_8) CALL dbcsr_block_transpose(area%d%c_dp, & row_size, col_size) CASE (dbcsr_type_complex_4) CALL dbcsr_block_transpose(area%d%c_sp, & row_size, col_size) CASE default DBCSR_ABORT("Invalid data type") END SELECT IF (careful_mod) & CALL timestop(handle) END SUBROUTINE dbcsr_block_transpose_a SUBROUTINE dbcsr_data_copy_aa(dst, lb, data_size, src, source_lb, scale, & lb2, data_size2, source_lb2) !! Copy data from one data area to another. !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! destination data area INTEGER, INTENT(IN) :: lb, data_size !! lower bound for destination (and source if not given explicitly) !! number of elements to copy TYPE(dbcsr_data_obj), INTENT(IN) :: src !! source data area INTEGER, INTENT(IN), OPTIONAL :: source_lb !! lower bound of source TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale !! scale by this factor INTEGER, INTENT(IN), OPTIONAL :: lb2, data_size2, source_lb2 !! 2nd dimension lower bound !! 2nd dimension data size !! 2nd dimension lower bound for source INTEGER :: lb2_s, lb_s, ub, ub2, ub2_s, ub_s ! --------------------------------------------------------------------------- lb2_s = 0 ub2_s = 0 IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d) .OR. .NOT. ASSOCIATED(src%d)) & DBCSR_ABORT("Data areas must be setup.") IF (dst%d%data_type .NE. src%d%data_type) & DBCSR_ABORT("Data type must be the same.") END IF IF (PRESENT(scale) .AND. careful_mod) THEN IF (dbcsr_type_is_2d(src%d%data_type)) THEN IF (scale%data_type .NE. dbcsr_type_2d_to_1d(src%d%data_type)) & DBCSR_ABORT("Incomptable data types") ELSE IF (scale%data_type .NE. src%d%data_type) & DBCSR_ABORT("Incomptable data types") END IF END IF ub = lb + data_size - 1 IF (PRESENT(source_lb)) THEN lb_s = source_lb ub_s = source_lb + data_size - 1 ELSE lb_s = lb ub_s = ub END IF IF (careful_mod) THEN IF (dbcsr_type_is_2d(src%d%data_type) .AND. .NOT. PRESENT(lb2)) & DBCSR_ABORT("Must specify lb2 for 2-D data area") IF (dbcsr_type_is_2d(src%d%data_type) .AND. .NOT. PRESENT(data_size2)) & DBCSR_ABORT("Must specify data_size2 for 2-D data area") END IF IF (PRESENT(lb2)) THEN IF (careful_mod) THEN IF (.NOT. dbcsr_type_is_2d(src%d%data_type)) & DBCSR_WARN("Should not specify lb2 for 1-D data") END IF ub2 = lb2 + data_size2 - 1 IF (PRESENT(source_lb2)) THEN lb2_s = source_lb2 ub2_s = source_lb2 + data_size2 - 1 ELSE lb2_s = lb2 ub2_s = ub2 END IF END IF SELECT CASE (src%d%data_type) CASE (dbcsr_type_real_4) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d%r_sp)) & DBCSR_ABORT("associated(dst%d%r_sp)") IF (.NOT. ASSOCIATED(src%d%r_sp)) & DBCSR_ABORT("associated(src%d%r_sp)") IF (lb < LBOUND(dst%d%r_sp, 1)) & DBCSR_ABORT("lb dst%d%r_sp") IF (ub > UBOUND(dst%d%r_sp, 1)) & DBCSR_ABORT("ub dst%d%r_sp") IF (lb_s < LBOUND(src%d%r_sp, 1)) & DBCSR_ABORT("lb src%d%r_sp") IF (ub_s > UBOUND(src%d%r_sp, 1)) & DBCSR_ABORT("ub src%d%r_sp") END IF IF (PRESENT(scale)) THEN dst%d%r_sp(lb:ub) = scale%r_sp*src%d%r_sp(lb_s:ub_s) ELSE dst%d%r_sp(lb:ub) = src%d%r_sp(lb_s:ub_s) END IF CASE (dbcsr_type_real_8) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d%r_dp)) & DBCSR_ABORT("associated(dst%d%r_dp)") IF (.NOT. ASSOCIATED(src%d%r_dp)) & DBCSR_ABORT("associated(src%d%r_dp)") IF (lb < LBOUND(dst%d%r_dp, 1)) & DBCSR_ABORT("lb dst%d%r_dp") IF (ub > UBOUND(dst%d%r_dp, 1)) & DBCSR_ABORT("ub dst%d%r_dp") IF (lb_s < LBOUND(src%d%r_dp, 1)) & DBCSR_ABORT("lb src%d%r_dp") IF (ub_s > UBOUND(src%d%r_dp, 1)) & DBCSR_ABORT("ub src%d%r_dp") END IF IF (PRESENT(scale)) THEN dst%d%r_dp(lb:ub) = scale%r_dp*src%d%r_dp(lb_s:ub_s) ELSE dst%d%r_dp(lb:ub) = src%d%r_dp(lb_s:ub_s) END IF CASE (dbcsr_type_complex_4) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d%c_sp)) & DBCSR_ABORT("associated(dst%d%c_sp)") IF (.NOT. ASSOCIATED(src%d%c_sp)) & DBCSR_ABORT("associated(src%d%c_sp)") IF (lb < LBOUND(dst%d%c_sp, 1)) & DBCSR_ABORT("lb dst%d%c_sp") IF (ub > UBOUND(dst%d%c_sp, 1)) & DBCSR_ABORT("ub dst%d%c_sp") IF (lb_s < LBOUND(src%d%c_sp, 1)) & DBCSR_ABORT("lb src%d%c_sp") IF (ub_s > UBOUND(src%d%c_sp, 1)) & DBCSR_ABORT("ub src%d%c_sp") END IF IF (PRESENT(scale)) THEN dst%d%c_sp(lb:ub) = scale%c_sp*src%d%c_sp(lb_s:ub_s) ELSE dst%d%c_sp(lb:ub) = src%d%c_sp(lb_s:ub_s) END IF CASE (dbcsr_type_complex_8) IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d%c_dp)) & DBCSR_ABORT("associated(dst%d%c_dp)") IF (.NOT. ASSOCIATED(src%d%c_dp)) & DBCSR_ABORT("associated(src%d%c_dp)") IF (lb < LBOUND(dst%d%c_dp, 1)) & DBCSR_ABORT("lb dst%d%c_dp") IF (ub > UBOUND(dst%d%c_dp, 1)) & DBCSR_ABORT("ub dst%d%c_dp") IF (lb_s < LBOUND(src%d%c_dp, 1)) & DBCSR_ABORT("lb src%d%c_dp") IF (ub_s > UBOUND(src%d%c_dp, 1)) & DBCSR_ABORT("ub src%d%c_dp") END IF IF (PRESENT(scale)) THEN dst%d%c_dp(lb:ub) = scale%c_dp*src%d%c_dp(lb_s:ub_s) ELSE dst%d%c_dp(lb:ub) = src%d%c_dp(lb_s:ub_s) END IF CASE (dbcsr_type_real_4_2d) IF (PRESENT(scale)) THEN dst%d%r2_sp(lb:ub, lb2:ub2) = & scale%r_sp*src%d%r2_sp(lb_s:ub_s, lb2_s:ub2_s) ELSE dst%d%r2_sp(lb:ub, lb2:ub2) = src%d%r2_sp(lb_s:ub_s, lb2_s:ub2_s) END IF CASE (dbcsr_type_real_8_2d) IF (PRESENT(scale)) THEN dst%d%r2_dp(lb:ub, lb2:ub2) = & scale%r_dp*src%d%r2_dp(lb_s:ub_s, lb2_s:ub2_s) ELSE dst%d%r2_dp(lb:ub, lb2:ub2) = src%d%r2_dp(lb_s:ub_s, lb2_s:ub2_s) END IF CASE (dbcsr_type_complex_4_2d) IF (PRESENT(scale)) THEN dst%d%c2_sp(lb:ub, lb2:ub2) = & scale%c_sp*src%d%c2_sp(lb_s:ub_s, lb2_s:ub2_s) ELSE dst%d%c2_sp(lb:ub, lb2:ub2) = src%d%c2_sp(lb_s:ub_s, lb2_s:ub2_s) END IF CASE (dbcsr_type_complex_8_2d) IF (PRESENT(scale)) THEN dst%d%c2_dp(lb:ub, lb2:ub2) = & scale%c_dp*src%d%c2_dp(lb_s:ub_s, lb2_s:ub2_s) ELSE dst%d%c2_dp(lb:ub, lb2:ub2) = src%d%c2_dp(lb_s:ub_s, lb2_s:ub2_s) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT END SUBROUTINE dbcsr_data_copy_aa SUBROUTINE dbcsr_data_copy_aa2(dst, dst_lb, dst_sizes, & src, src_lb, src_sizes) !! Copy data from one data area to another, the most basic form. !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! destination data area INTEGER, DIMENSION(:), INTENT(IN) :: dst_lb, dst_sizes !! lower bounds for destination !! sizes for destination TYPE(dbcsr_data_obj), INTENT(IN) :: src !! source data area INTEGER, DIMENSION(:), INTENT(IN) :: src_lb, src_sizes !! lower bounds for source !! sizes for source CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_copy_aa2' INTEGER :: dst_d, dst_dt, handle, src_d, src_dt INTEGER, DIMENSION(2) :: dst_ub, src_ub ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! src_dt = dbcsr_data_get_type(src) dst_dt = dbcsr_data_get_type(dst) IF (dbcsr_type_is_2d(src_dt)) THEN src_d = 2 ELSE src_d = 1 END IF IF (dbcsr_type_is_2d(dst_dt)) THEN dst_d = 2 ELSE dst_d = 1 END IF src_ub(1:src_d) = src_lb(1:src_d) + src_sizes(1:src_d) - 1 dst_ub(1:dst_d) = dst_lb(1:dst_d) + dst_sizes(1:dst_d) - 1 IF (careful_mod) THEN IF (.NOT. dbcsr_data_exists(dst)) & DBCSR_ABORT("Invalid target data area") IF (.NOT. dbcsr_data_exists(src)) & DBCSR_ABORT("Invalid source data area") IF (dbcsr_type_2d_to_1d(src_dt) /= dbcsr_type_2d_to_1d(dst_dt)) & DBCSR_ABORT("Data types must be comptable: ") IF (dbcsr_type_is_2d(dst_dt)) THEN IF (SIZE(dst_lb) /= 2) & DBCSR_ABORT("size must be 2 for 2-d dst_lb") IF (SIZE(dst_sizes) /= 2) & DBCSR_ABORT("size must be 2 for 2-d dst_sizes") ELSE IF (SIZE(dst_lb) /= 1) & DBCSR_ABORT("size must be 1 for 1-d dst_lb") IF (SIZE(dst_sizes) /= 1) & DBCSR_ABORT("size must be 1 for 1-d dst_sizes") END IF IF (dbcsr_type_is_2d(src_dt)) THEN IF (SIZE(src_lb) /= 2) & DBCSR_ABORT("size must be 2 for 2-d src_lb") IF (SIZE(src_sizes) /= 2) & DBCSR_ABORT("size must be 2 for 2-d src_sizes") ELSE IF (SIZE(src_lb) /= 1) & DBCSR_ABORT("size must be 1 for 1-d src_lb") IF (SIZE(src_sizes) /= 1) & DBCSR_ABORT("size must be 1 for 1-d src_sizes") END IF IF (debug_mod) THEN CALL dbcsr_data_verify_bounds(dst, dst_lb(1:dst_d), dst_ub(1:dst_d)) CALL dbcsr_data_verify_bounds(src, src_lb(1:src_d), src_ub(1:src_d)) END IF END IF ! SELECT CASE (src_dt) CASE (dbcsr_type_real_4) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%r2_sp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%r_sp(src_lb(1):src_ub(1)), & src_sizes(1), 1) ELSE CALL dbcsr_block_copy(dst%d%r_sp(dst_lb(1):dst_ub(1)), & src%d%r_sp(src_lb(1):src_ub(1)), & src_sizes(1), 1) END IF CASE (dbcsr_type_real_8) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%r2_dp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%r_dp(src_lb(1):src_ub(1)), & src_sizes(1), 1) ELSE CALL dbcsr_block_copy(dst%d%r_dp(dst_lb(1):dst_ub(1)), & src%d%r_dp(src_lb(1):src_ub(1)), & src_sizes(1), 1) END IF CASE (dbcsr_type_complex_4) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%c2_sp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%c_sp(src_lb(1):src_ub(1)), & src_sizes(1), 1) ELSE CALL dbcsr_block_copy(dst%d%c_sp(dst_lb(1):dst_ub(1)), & src%d%c_sp(src_lb(1):src_ub(1)), & src_sizes(1), 1) END IF CASE (dbcsr_type_complex_8) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%c2_dp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%c_dp(src_lb(1):src_ub(1)), & src_sizes(1), 1) ELSE CALL dbcsr_block_copy(dst%d%c_dp(dst_lb(1):dst_ub(1)), & src%d%c_dp(src_lb(1):src_ub(1)), & src_sizes(1), 1) END IF CASE (dbcsr_type_real_4_2d) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%r2_sp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%r2_sp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) ELSE CALL dbcsr_block_copy(dst%d%r_sp(dst_lb(1):dst_ub(1)), & src%d%r2_sp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) END IF CASE (dbcsr_type_real_8_2d) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%r2_dp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%r2_dp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) ELSE CALL dbcsr_block_copy(dst%d%r_dp(dst_lb(1):dst_ub(1)), & src%d%r2_dp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) END IF CASE (dbcsr_type_complex_4_2d) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%c2_sp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%c2_sp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) ELSE CALL dbcsr_block_copy(dst%d%c_sp(dst_lb(1):dst_ub(1)), & src%d%c2_sp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) END IF CASE (dbcsr_type_complex_8_2d) IF (dbcsr_type_is_2d(dst_dt)) THEN CALL dbcsr_block_copy(dst%d%c2_dp(dst_lb(1):dst_ub(1), & dst_lb(2):dst_ub(2)), & src%d%c2_dp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) ELSE CALL dbcsr_block_copy(dst%d%c_dp(dst_lb(1):dst_ub(1)), & src%d%c2_dp(src_lb(1):src_ub(1), & src_lb(2):src_ub(2)), & dst_sizes(1), dst_sizes(2)) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT CALL timestop(handle) END SUBROUTINE dbcsr_data_copy_aa2 SUBROUTINE dbcsr_data_clear_nt(area, lb, ub, value, lb2, ub2, tr) !! Clears a data area, possibly transposed. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area INTEGER, INTENT(IN), OPTIONAL :: lb, ub TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: value INTEGER, INTENT(IN), OPTIONAL :: lb2, ub2 LOGICAL, INTENT(in) :: tr ! --------------------------------------------------------------------------- IF (tr) THEN CALL dbcsr_data_clear0(area, lb=lb2, ub=ub2, value=value, lb2=lb, ub2=ub) ELSE CALL dbcsr_data_clear0(area, lb=lb, ub=ub, value=value, lb2=lb2, ub2=ub2) END IF END SUBROUTINE dbcsr_data_clear_nt SUBROUTINE dbcsr_data_clear0(area, lb, ub, value, lb2, ub2) !! Clears a data area TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! area with encapsulated data INTEGER, INTENT(IN), OPTIONAL :: lb, ub !! lower bound for clearing !! lower bound for clearing TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: value !! value to use for clearing INTEGER, INTENT(IN), OPTIONAL :: lb2, ub2 !! upper bound for clearing !! upper bound for clearing INTEGER :: l, l2, s, u, u2 ! --------------------------------------------------------------------------- IF (.NOT. ASSOCIATED(area%d)) & DBCSR_ABORT("Data area must be setup.") IF (PRESENT(value)) THEN IF (area%d%data_type .NE. value%data_type) & DBCSR_ABORT("Incompatible data types") END IF l = 0 u = 0 SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_4) l = LBOUND(area%d%r_sp, 1) u = UBOUND(area%d%r_sp, 1) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(value)) THEN area%d%r_sp(l:u) = value%r_sp ELSE area%d%r_sp(l:u) = 0.0_real_4 END IF CASE (dbcsr_type_real_8) l = LBOUND(area%d%r_dp, 1) u = UBOUND(area%d%r_dp, 1) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(value)) THEN area%d%r_dp(l:u) = value%r_dp ELSE area%d%r_dp(l:u) = 0.0_real_8 END IF CASE (dbcsr_type_complex_4) l = LBOUND(area%d%c_sp, 1) u = UBOUND(area%d%c_sp, 1) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(value)) THEN area%d%c_sp(l:u) = value%c_sp ELSE area%d%c_sp(l:u) = CMPLX(0.0, 0.0, real_4) END IF CASE (dbcsr_type_complex_8) l = LBOUND(area%d%c_dp, 1) u = UBOUND(area%d%c_dp, 1) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(value)) THEN area%d%c_dp(l:u) = value%c_dp ELSE area%d%c_dp(l:u) = CMPLX(0.0, 0.0, real_8) END IF CASE (dbcsr_type_real_4_2d) l = LBOUND(area%d%r2_sp, 1) u = UBOUND(area%d%r2_sp, 1) l2 = LBOUND(area%d%r2_sp, 2) u2 = UBOUND(area%d%r2_sp, 2) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(lb2)) THEN IF (lb2 < l2) DBCSR_ABORT("lower2 bound too low") l2 = lb2 END IF IF (PRESENT(ub2)) THEN IF (ub2 > u2) DBCSR_ABORT("upper2 bound too high") u2 = ub2 END IF IF (PRESENT(value)) THEN area%d%r2_sp(l:u, l2:u2) = value%r_sp ELSE area%d%r2_sp(l:u, l2:u2) = 0.0_real_4 END IF CASE (dbcsr_type_real_8_2d) l = LBOUND(area%d%r2_dp, 1) u = UBOUND(area%d%r2_dp, 1) l2 = LBOUND(area%d%r2_dp, 2) u2 = UBOUND(area%d%r2_dp, 2) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(lb2)) THEN IF (lb2 < l2) DBCSR_ABORT("lower2 bound too low") l2 = lb2 END IF IF (PRESENT(ub2)) THEN IF (ub2 > u2) DBCSR_ABORT("upper2 bound too high") u2 = ub2 END IF IF (PRESENT(value)) THEN area%d%r2_dp(l:u, l2:u2) = value%r_dp ELSE area%d%r2_dp(l:u, l2:u2) = 0.0_real_8 END IF CASE (dbcsr_type_complex_4_2d) l = LBOUND(area%d%c2_sp, 1) u = UBOUND(area%d%c2_sp, 1) l2 = LBOUND(area%d%c2_sp, 2) u2 = UBOUND(area%d%c2_sp, 2) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(lb2)) THEN IF (lb2 < l2) DBCSR_ABORT("lower2 bound too low") l2 = lb2 END IF IF (PRESENT(ub2)) THEN IF (ub2 > u2) DBCSR_ABORT("upper2 bound too high") u2 = ub2 END IF IF (PRESENT(value)) THEN area%d%c2_sp(l:u, l2:u2) = value%c_sp ELSE area%d%c2_sp(l:u, l2:u2) = CMPLX(0.0, 0.0, real_4) END IF CASE (dbcsr_type_complex_8_2d) l = LBOUND(area%d%c2_dp, 1) u = UBOUND(area%d%c2_dp, 1) l2 = LBOUND(area%d%c2_dp, 2) u2 = UBOUND(area%d%c2_dp, 2) IF (PRESENT(lb)) THEN IF (lb < l) DBCSR_ABORT("lower bound too low") l = lb END IF IF (PRESENT(ub)) THEN IF (ub > u) DBCSR_ABORT("upper bound too high") u = ub END IF IF (PRESENT(lb2)) THEN IF (lb2 < l2) DBCSR_ABORT("lower2 bound too low") l2 = lb2 END IF IF (PRESENT(ub2)) THEN IF (ub2 > u2) DBCSR_ABORT("upper2 bound too high") u2 = ub2 END IF IF (PRESENT(value)) THEN area%d%c2_dp(l:u, l2:u2) = value%c_dp ELSE area%d%c2_dp(l:u, l2:u2) = CMPLX(0.0, 0.0, real_8) END IF CASE default DBCSR_ABORT("Invalid or unsupported data type.") END SELECT IF (acc_devmem_allocated(area%d%acc_devmem)) THEN IF (PRESENT(value)) & DBCSR_ABORT("dbcsr_data_clear0 with value not implemented for acc_devmem") s = dbcsr_datatype_sizeof(area%d%data_type) CALL acc_devmem_setzero_bytes(area%d%acc_devmem, s*l, s*u, area%d%memory_type%acc_stream) END IF ! CALL timestop(handle) END SUBROUTINE dbcsr_data_clear0 SUBROUTINE dbcsr_block_partial_copy(dst, dst_rs, dst_cs, dst_tr, & src, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset, src_offset) !! Copies a block subset TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! target data area INTEGER, INTENT(IN) :: dst_rs, dst_cs !! target block row size (logical) !! target block column size (logical) LOGICAL :: dst_tr !! whether target block is transposed TYPE(dbcsr_data_obj), INTENT(IN) :: src !! source data area INTEGER, INTENT(IN) :: src_rs, src_cs !! source block row size (logical) !! source block column size (logical) LOGICAL :: src_tr !! whether source block is transposed INTEGER, INTENT(IN) :: dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, & nrow, ncol !! first row in target !! first column in target !! first_row in source !! first column in target !! number of rows to copy !! number of columns to copy INTEGER, INTENT(IN), OPTIONAL :: dst_offset, src_offset !! offset in target !! offset in source LOGICAL, PARAMETER :: verification = careful_mod INTEGER :: dst_o, src_o LOGICAL :: src_is_2d ! --------------------------------------------------------------------------- IF (careful_mod) THEN IF (dbcsr_type_2d_to_1d(dbcsr_data_get_type(dst)) /= dbcsr_type_2d_to_1d(dbcsr_data_get_type(src))) & DBCSR_ABORT("Incompatible data types.") END IF dst_o = 0; src_o = 0 IF (PRESENT(dst_offset)) dst_o = dst_offset IF (PRESENT(src_offset)) src_o = src_offset IF (verification) THEN IF (dst_r_lb + nrow - 1 > dst_rs) & DBCSR_ABORT("Incompatible dst row sizes") IF (dst_c_lb + ncol - 1 > dst_cs) & DBCSR_ABORT("Incompatible dst col sizes") IF (src_r_lb + nrow - 1 > src_rs) & DBCSR_ABORT("Incompatible src row sizes") IF (src_c_lb + ncol - 1 > src_cs) & DBCSR_ABORT("Incompatible src col sizes") END IF ! src_is_2d = dbcsr_type_is_2d(dbcsr_data_get_type(src)) SELECT CASE (dbcsr_data_get_type(dst)) CASE (dbcsr_type_real_4) IF (src_is_2d) THEN CALL block_partial_copy_1d2d_s(dst%d%r_sp, dst_rs, dst_cs, dst_tr, & src%d%r2_sp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o) ELSE CALL block_partial_copy_s(dst%d%r_sp, dst_rs, dst_cs, dst_tr, & src%d%r_sp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o, src_offset=src_o) END IF CASE (dbcsr_type_real_8) IF (src_is_2d) THEN CALL block_partial_copy_1d2d_d(dst%d%r_dp, dst_rs, dst_cs, dst_tr, & src%d%r2_dp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o) ELSE CALL block_partial_copy_d(dst%d%r_dp, dst_rs, dst_cs, dst_tr, & src%d%r_dp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o, src_offset=src_o) END IF CASE (dbcsr_type_complex_4) IF (src_is_2d) THEN CALL block_partial_copy_1d2d_c(dst%d%c_sp, dst_rs, dst_cs, dst_tr, & src%d%c2_sp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o) ELSE CALL block_partial_copy_c(dst%d%c_sp, dst_rs, dst_cs, dst_tr, & src%d%c_sp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o, src_offset=src_o) END IF CASE (dbcsr_type_complex_8) IF (src_is_2d) THEN CALL block_partial_copy_1d2d_z(dst%d%c_dp, dst_rs, dst_cs, dst_tr, & src%d%c2_dp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o) ELSE CALL block_partial_copy_z(dst%d%c_dp, dst_rs, dst_cs, dst_tr, & src%d%c_dp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset=dst_o, src_offset=src_o) END IF CASE (dbcsr_type_real_4_2d) IF (src_is_2d) THEN CALL block_partial_copy_2d2d_s(dst%d%r2_sp, dst_tr, & src%d%r2_sp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol) ELSE CALL block_partial_copy_2d1d_s(dst%d%r2_sp, dst_tr, & src%d%r_sp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & src_offset=src_o) END IF CASE (dbcsr_type_real_8_2d) IF (src_is_2d) THEN CALL block_partial_copy_2d2d_d(dst%d%r2_dp, dst_tr, & src%d%r2_dp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol) ELSE CALL block_partial_copy_2d1d_d(dst%d%r2_dp, dst_tr, & src%d%r_dp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & src_offset=src_o) END IF CASE (dbcsr_type_complex_4_2d) IF (src_is_2d) THEN CALL block_partial_copy_2d2d_c(dst%d%c2_sp, dst_tr, & src%d%c2_sp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol) ELSE CALL block_partial_copy_2d1d_c(dst%d%c2_sp, dst_tr, & src%d%c_sp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & src_offset=src_o) END IF CASE (dbcsr_type_complex_8_2d) IF (src_is_2d) THEN CALL block_partial_copy_2d2d_z(dst%d%c2_dp, dst_tr, & src%d%c2_dp, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol) ELSE CALL block_partial_copy_2d1d_z(dst%d%c2_dp, dst_tr, & src%d%c_dp, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & src_offset=src_o) END IF CASE default DBCSR_ABORT("Invalid data type.") END SELECT END SUBROUTINE dbcsr_block_partial_copy SUBROUTINE block_add_anytype(block_a, block_b, len) !! Adds two blocks TYPE(dbcsr_data_obj), INTENT(INOUT) :: block_a !! Block to add to TYPE(dbcsr_data_obj), INTENT(IN) :: block_b !! Block to add to block_a INTEGER, INTENT(IN), OPTIONAL :: len INTEGER :: n ! --------------------------------------------------------------------------- IF (careful_mod) THEN IF (dbcsr_data_get_type(block_a) /= dbcsr_data_get_type(block_a)) & DBCSR_ABORT("Mismatched data types.") END IF IF (PRESENT(len)) THEN n = len IF (dbcsr_data_get_size(block_b) < n) & DBCSR_ABORT("Block B too small.") ELSE n = dbcsr_data_get_size_referenced(block_b) END IF IF (dbcsr_data_get_size(block_a) < n) & DBCSR_ABORT("Block A too small.") SELECT CASE (dbcsr_data_get_type(block_a)) CASE (dbcsr_type_real_4) CALL block_add_s(block_a%d%r_sp, block_b%d%r_sp, n) CASE (dbcsr_type_real_8) CALL block_add_d(block_a%d%r_dp, block_b%d%r_dp, n) CASE (dbcsr_type_complex_4) CALL block_add_c(block_a%d%c_sp, block_b%d%c_sp, n) CASE (dbcsr_type_complex_8) CALL block_add_z(block_a%d%c_dp, block_b%d%c_dp, n) CASE (dbcsr_type_real_4_2d) CALL block_add_s(block_a%d%r2_sp, block_b%d%r2_sp, n) CASE (dbcsr_type_real_8_2d) CALL block_add_d(block_a%d%r2_dp, block_b%d%r2_dp, n) CASE (dbcsr_type_complex_4_2d) CALL block_add_c(block_a%d%c2_sp, block_b%d%c2_sp, n) CASE (dbcsr_type_complex_8_2d) CALL block_add_z(block_a%d%c2_dp, block_b%d%c2_dp, n) CASE default DBCSR_ABORT("Invalid data type!") END SELECT END SUBROUTINE block_add_anytype SUBROUTINE block_add_anytype_bounds(block_a, block_b, lb_a, lb_b, len) !! Adds two blocks TYPE(dbcsr_data_obj), INTENT(INOUT) :: block_a !! Block to add to TYPE(dbcsr_data_obj), INTENT(IN) :: block_b !! Block to add to block_a INTEGER, INTENT(IN) :: lb_a, lb_b, len ! --------------------------------------------------------------------------- IF (careful_mod) THEN IF (dbcsr_data_get_type(block_a) /= dbcsr_data_get_type(block_a)) & DBCSR_ABORT("Mismatched data types.") END IF IF (dbcsr_data_get_size(block_b) < lb_b + len - 1) & DBCSR_ABORT("Block B too small.") IF (dbcsr_data_get_size(block_a) < lb_a + len - 1) & DBCSR_ABORT("Block A too small.") SELECT CASE (dbcsr_data_get_type(block_a)) CASE (dbcsr_type_real_4) CALL block_add_s(block_a%d%r_sp(lb_a:), block_b%d%r_sp(lb_b:), len) CASE (dbcsr_type_real_8) CALL block_add_d(block_a%d%r_dp(lb_a:), block_b%d%r_dp(lb_b:), len) CASE (dbcsr_type_complex_4) CALL block_add_c(block_a%d%c_sp(lb_a:), block_b%d%c_sp(lb_b:), len) CASE (dbcsr_type_complex_8) CALL block_add_z(block_a%d%c_dp(lb_a:), block_b%d%c_dp(lb_b:), len) CASE default DBCSR_ABORT("Invalid data type!") END SELECT END SUBROUTINE block_add_anytype_bounds #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float PURE_BLOCKOPS SUBROUTINE block_partial_copy_${nametype1}$ (dst, dst_rs, dst_cs, dst_tr, & src, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset, src_offset) !! Copies a block subset !! @note see block_partial_copy_a #if defined(__LIBXSMM_BLOCKOPS) USE libxsmm, ONLY: libxsmm_matcopy, libxsmm_otrans, libxsmm_ptr0 #endif ${type1}$, DIMENSION(:), & INTENT(INOUT) :: dst INTEGER, INTENT(IN) :: dst_rs, dst_cs INTEGER, INTENT(IN) :: src_offset, dst_offset LOGICAL, INTENT(IN) :: dst_tr ${type1}$, DIMENSION(:), & INTENT(IN) :: src INTEGER, INTENT(IN) :: src_rs, src_cs LOGICAL, INTENT(IN) :: src_tr INTEGER, INTENT(IN) :: dst_r_lb, dst_c_lb, src_r_lb, & src_c_lb, nrow, ncol INTEGER :: col, row ! --------------------------------------------------------------------------- ! Factors out the 4 combinations to remove branches from the inner loop. ! rs is the logical row size so it always remains the leading dimension. IF (.NOT. dst_tr .AND. .NOT. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_offset + dst_r_lb + (dst_c_lb - 1)*dst_rs)), & libxsmm_ptr0(src(src_offset + src_r_lb + (src_c_lb - 1)*src_rs)), & ${typesize1[n]}$, nrow, ncol, src_rs, dst_rs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_r_lb + row + (dst_c_lb + col - 1)*dst_rs) & = src(src_offset + src_r_lb + row + (src_c_lb + col - 1)*src_rs) END DO END DO #endif ELSEIF (dst_tr .AND. .NOT. src_tr) THEN DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_c_lb + col + (dst_r_lb + row - 1)*dst_cs) & = src(src_offset + src_r_lb + row + (src_c_lb + col - 1)*src_rs) END DO END DO ELSEIF (.NOT. dst_tr .AND. src_tr) THEN DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_r_lb + row + (dst_c_lb + col - 1)*dst_rs) & = src(src_offset + src_c_lb + col + (src_r_lb + row - 1)*src_cs) END DO END DO ELSE DBCSR_ASSERT(dst_tr .AND. src_tr) #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_offset + dst_c_lb + (dst_r_lb - 1)*dst_cs)), & libxsmm_ptr0(src(src_offset + src_c_lb + (src_r_lb - 1)*src_cs)), & ${typesize1[n]}$, nrow, ncol, src_cs, dst_cs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_c_lb + col + (dst_r_lb + row - 1)*dst_cs) & = src(src_offset + src_c_lb + col + (src_r_lb + row - 1)*src_cs) END DO END DO #endif END IF END SUBROUTINE block_partial_copy_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_partial_copy_1d2d_${nametype1}$ (dst, dst_rs, dst_cs, dst_tr, & src, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & dst_offset) !! Copies a block subset !! @note see block_partial_copy_a #if defined(__LIBXSMM_BLOCKOPS) USE libxsmm, ONLY: libxsmm_matcopy, libxsmm_otrans, libxsmm_ptr0 #else INTEGER :: col, row #endif ${type1}$, DIMENSION(:), & INTENT(INOUT) :: dst INTEGER, INTENT(IN) :: dst_rs, dst_cs INTEGER, INTENT(IN) :: dst_offset LOGICAL, INTENT(IN) :: dst_tr ${type1}$, DIMENSION(:, :), & INTENT(IN) :: src LOGICAL, INTENT(IN) :: src_tr INTEGER, INTENT(IN) :: dst_r_lb, dst_c_lb, src_r_lb, & src_c_lb, nrow, ncol ! --------------------------------------------------------------------------- ! Factors out the 4 combinations to remove branches from the inner loop. ! rs is the logical row size so it always remains the leading dimension. IF (.NOT. dst_tr .AND. .NOT. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_offset + dst_r_lb + (dst_c_lb - 1)*dst_rs)), & libxsmm_ptr0(src(src_r_lb, src_c_lb)), & ${typesize1[n]}$, nrow, ncol, SIZE(src, 1), dst_rs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_r_lb + row + (dst_c_lb + col - 1)*dst_rs) & = src(src_r_lb + row, src_c_lb + col) END DO END DO #endif ELSEIF (dst_tr .AND. .NOT. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_otrans(libxsmm_ptr0(dst(dst_offset + dst_c_lb + (dst_r_lb - 1)*dst_cs)), & libxsmm_ptr0(src(src_r_lb, src_c_lb)), & ${typesize1[n]}$, nrow, ncol, SIZE(src, 1), dst_cs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_c_lb + col + (dst_r_lb + row - 1)*dst_cs) & = src(src_r_lb + row, src_c_lb + col) END DO END DO #endif ELSEIF (.NOT. dst_tr .AND. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_otrans(libxsmm_ptr0(dst(dst_offset + dst_r_lb + (dst_c_lb - 1)*dst_rs)), & libxsmm_ptr0(src(src_c_lb, src_r_lb)), & ${typesize1[n]}$, nrow, ncol, SIZE(src, 2), dst_rs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_r_lb + row + (dst_c_lb + col - 1)*dst_rs) & = src(src_c_lb + col, src_r_lb + row) END DO END DO #endif ELSE DBCSR_ASSERT(dst_tr .AND. src_tr) #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_offset + dst_c_lb + (dst_r_lb - 1)*dst_cs)), & libxsmm_ptr0(src(src_c_lb, src_r_lb)), & ${typesize1[n]}$, nrow, ncol, SIZE(src, 2), dst_cs) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_offset + dst_c_lb + col + (dst_r_lb + row - 1)*dst_cs) & = src(src_c_lb + col, src_r_lb + row) END DO END DO #endif END IF END SUBROUTINE block_partial_copy_1d2d_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_partial_copy_2d1d_${nametype1}$ (dst, dst_tr, & src, src_rs, src_cs, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol, & src_offset) !! Copies a block subset !! @note see block_partial_copy_a #if defined(__LIBXSMM_BLOCKOPS) USE libxsmm, ONLY: libxsmm_matcopy, libxsmm_otrans, libxsmm_ptr0 #endif ${type1}$, DIMENSION(:, :), & INTENT(INOUT) :: dst INTEGER, INTENT(IN) :: src_offset LOGICAL, INTENT(IN) :: dst_tr ${type1}$, DIMENSION(:), & INTENT(IN) :: src INTEGER, INTENT(IN) :: src_rs, src_cs LOGICAL, INTENT(IN) :: src_tr INTEGER, INTENT(IN) :: dst_r_lb, dst_c_lb, src_r_lb, & src_c_lb, nrow, ncol INTEGER :: col, row ! --------------------------------------------------------------------------- ! Factors out the 4 combinations to remove branches from the inner loop. ! rs is the logical row size so it always remains the leading dimension. IF (.NOT. dst_tr .AND. .NOT. src_tr) THEN DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_r_lb + row, dst_c_lb + col) & = src(src_offset + src_r_lb + row + (src_c_lb + col - 1)*src_rs) END DO END DO ELSEIF (dst_tr .AND. .NOT. src_tr) THEN DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_c_lb + col, dst_r_lb + row) & = src(src_offset + src_r_lb + row + (src_c_lb + col - 1)*src_rs) END DO END DO ELSEIF (.NOT. dst_tr .AND. src_tr) THEN DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_r_lb + row, dst_c_lb + col) & = src(src_offset + src_c_lb + col + (src_r_lb + row - 1)*src_cs) END DO END DO ELSE DBCSR_ASSERT(dst_tr .AND. src_tr) DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_c_lb + col, dst_r_lb + row) & = src(src_offset + src_c_lb + col + (src_r_lb + row - 1)*src_cs) END DO END DO END IF END SUBROUTINE block_partial_copy_2d1d_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_partial_copy_2d2d_${nametype1}$ (dst, dst_tr, & src, src_tr, & dst_r_lb, dst_c_lb, src_r_lb, src_c_lb, nrow, ncol) !! Copies a block subset !! @note see block_partial_copy_a #if defined(__LIBXSMM_BLOCKOPS) USE libxsmm, ONLY: libxsmm_matcopy, libxsmm_otrans, libxsmm_ptr0 #else INTEGER :: col, row #endif ${type1}$, DIMENSION(:, :), & INTENT(INOUT) :: dst LOGICAL, INTENT(IN) :: dst_tr ${type1}$, DIMENSION(:, :), & INTENT(IN) :: src LOGICAL, INTENT(IN) :: src_tr INTEGER, INTENT(IN) :: dst_r_lb, dst_c_lb, src_r_lb, & src_c_lb, nrow, ncol ! --------------------------------------------------------------------------- ! Factors out the 4 combinations to remove branches from the inner loop. ! rs is the logical row size so it always remains the leading dimension. IF (.NOT. dst_tr .AND. .NOT. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_r_lb, dst_c_lb)), & libxsmm_ptr0(src(src_r_lb, src_c_lb)), & ${typesize1[n]}$, nrow, ncol, & SIZE(src, 1), SIZE(dst, 1)) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_r_lb + row, dst_c_lb + col) & = src(src_r_lb + row, src_c_lb + col) END DO END DO #endif ELSEIF (dst_tr .AND. .NOT. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_otrans(libxsmm_ptr0(dst(dst_c_lb, dst_r_lb)), & libxsmm_ptr0(src(src_r_lb, src_c_lb)), & ${typesize1[n]}$, nrow, ncol, & SIZE(src, 1), SIZE(dst, 2)) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_c_lb + col, dst_r_lb + row) & = src(src_r_lb + row, src_c_lb + col) END DO END DO #endif ELSEIF (.NOT. dst_tr .AND. src_tr) THEN #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_otrans(libxsmm_ptr0(dst(dst_r_lb, dst_c_lb)), & libxsmm_ptr0(src(src_c_lb, src_r_lb)), & ${typesize1[n]}$, nrow, ncol, & SIZE(src, 2), SIZE(dst, 1)) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_r_lb + row, dst_c_lb + col) & = src(src_c_lb + col, src_r_lb + row) END DO END DO #endif ELSE DBCSR_ASSERT(dst_tr .AND. src_tr) #if defined(__LIBXSMM_BLOCKOPS) IF ((0 .LT. ncol) .AND. (0 .LT. nrow)) THEN CALL libxsmm_matcopy(libxsmm_ptr0(dst(dst_c_lb, dst_r_lb)), & libxsmm_ptr0(src(src_c_lb, src_r_lb)), & ${typesize1[n]}$, nrow, ncol, & SIZE(src, 2), SIZE(dst, 2)) END IF #else DO col = 0, ncol - 1 DO row = 0, nrow - 1 dst(dst_c_lb + col, dst_r_lb + row) & = src(src_c_lb + col, src_r_lb + row) END DO END DO #endif END IF END SUBROUTINE block_partial_copy_2d2d_${nametype1}$ PURE SUBROUTINE block_copy_${nametype1}$ (extent_out, extent_in, n, out_fe, in_fe) !! Copy a block INTEGER, INTENT(IN) :: n, out_fe, in_fe !! number of elements to copy !! first element of output !! first element of input ${type1}$, DIMENSION(*), INTENT(OUT) :: extent_out !! output data ${type1}$, DIMENSION(*), INTENT(IN) :: extent_in !! input data ! --------------------------------------------------------------------------- extent_out(out_fe:out_fe + n - 1) = extent_in(in_fe:in_fe + n - 1) END SUBROUTINE block_copy_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_transpose_copy_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy and transpose block. #if defined(__LIBXSMM_TRANS) USE libxsmm, ONLY: libxsmm_otrans, libxsmm_ptr1 #endif ${type1}$, DIMENSION(:), INTENT(OUT), TARGET :: extent_out !! output matrix in the form of a 1-d array ${type1}$, DIMENSION(:), INTENT(IN) :: extent_in !! input matrix in the form of a 1-d array INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ! --------------------------------------------------------------------------- #if defined(__LIBXSMM_TRANS) CALL libxsmm_otrans(libxsmm_ptr1(extent_out), libxsmm_ptr1(extent_in), & ${typesize1[n]}$, rows, columns, rows, columns) #elif defined(__MKL) CALL mkl_${nametype1}$omatcopy('C', 'T', rows, columns, ${one1[n]}$, extent_in, rows, extent_out, columns) #else extent_out(1:rows*columns) = RESHAPE(TRANSPOSE( & RESHAPE(extent_in(1:rows*columns), (/rows, columns/))), (/rows*columns/)) #endif END SUBROUTINE block_transpose_copy_${nametype1}$ PURE SUBROUTINE block_copy_2d1d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy a block INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(rows, columns), INTENT(OUT) :: extent_out !! output matrix in the form of a 2-d array ${type1}$, DIMENSION(:), INTENT(IN) :: extent_in !! input matrix in the form of a 1-d array ! --------------------------------------------------------------------------- extent_out = RESHAPE(extent_in, (/rows, columns/)) END SUBROUTINE block_copy_2d1d_${nametype1}$ PURE SUBROUTINE block_copy_1d1d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy a block INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(rows*columns), INTENT(OUT) :: extent_out !! output matrix in the form of a 1-d array ${type1}$, DIMENSION(rows*columns), INTENT(IN) :: extent_in !! input matrix in the form of a 1-d array ! --------------------------------------------------------------------------- extent_out(:) = extent_in(:) END SUBROUTINE block_copy_1d1d_${nametype1}$ PURE SUBROUTINE block_copy_2d2d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy a block INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(rows, columns), INTENT(OUT) :: extent_out !! output matrix in the form of a 2-d array ${type1}$, DIMENSION(rows, columns), INTENT(IN) :: extent_in !! input matrix in the form of a 2-d array ! --------------------------------------------------------------------------- extent_out(:, :) = extent_in(:, :) END SUBROUTINE block_copy_2d2d_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_transpose_copy_2d1d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy and transpose block. #if defined(__LIBXSMM_TRANS) USE libxsmm, ONLY: libxsmm_otrans, libxsmm_ptr1, libxsmm_ptr2 #endif INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(columns, rows), INTENT(OUT), TARGET :: extent_out !! output matrix in the form of a 2-d array ${type1}$, DIMENSION(:), INTENT(IN) :: extent_in !! input matrix in the form of a 1-d array ! --------------------------------------------------------------------------- #if defined(__LIBXSMM_TRANS) CALL libxsmm_otrans(libxsmm_ptr2(extent_out), libxsmm_ptr1(extent_in), & ${typesize1[n]}$, rows, columns, rows, columns) #elif defined(__MKL) CALL mkl_${nametype1}$omatcopy('C', 'T', rows, columns, ${one1[n]}$, extent_in, rows, extent_out, columns) #else extent_out = TRANSPOSE(RESHAPE(extent_in, (/rows, columns/))) #endif END SUBROUTINE block_transpose_copy_2d1d_${nametype1}$ PURE SUBROUTINE block_copy_1d2d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy and transpose block. INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(:), INTENT(OUT) :: extent_out !! output matrix in the form of a 1-d array ${type1}$, DIMENSION(rows, columns), INTENT(IN) :: extent_in !! input matrix in the form of a 2-d array ! --------------------------------------------------------------------------- extent_out = RESHAPE(extent_in, (/rows*columns/)) END SUBROUTINE block_copy_1d2d_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_transpose_copy_1d2d_${nametype1}$ (extent_out, extent_in, & rows, columns) !! Copy and transpose block. #if defined(__LIBXSMM_TRANS) USE libxsmm, ONLY: libxsmm_otrans, libxsmm_ptr1, libxsmm_ptr2 #endif INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(:), INTENT(OUT), TARGET :: extent_out !! output matrix in the form of a 1-d array ${type1}$, DIMENSION(rows, columns), INTENT(IN) :: extent_in !! input matrix in the form of a 2-d array ! --------------------------------------------------------------------------- #if defined(__LIBXSMM_TRANS) CALL libxsmm_otrans(libxsmm_ptr1(extent_out), libxsmm_ptr2(extent_in), & ${typesize1[n]}$, rows, columns, rows, columns) #elif defined(__MKL) CALL mkl_${nametype1}$omatcopy('C', 'T', rows, columns, ${one1[n]}$, extent_in, rows, extent_out, columns) #else extent_out = RESHAPE(TRANSPOSE(extent_in), (/rows*columns/)) #endif END SUBROUTINE block_transpose_copy_1d2d_${nametype1}$ PURE_BLOCKOPS SUBROUTINE block_transpose_inplace_${nametype1}$ (extent, rows, columns) !! In-place block transpose. #if defined(__LIBXSMM_TRANS) && 0 USE libxsmm, ONLY: libxsmm_itrans, libxsmm_ptr1 #endif INTEGER, INTENT(IN) :: rows, columns !! input matrix size !! input matrix size ${type1}$, DIMENSION(rows*columns), INTENT(INOUT) :: extent !! Matrix in the form of a 1-d array ! --------------------------------------------------------------------------- #if defined(__LIBXSMM_TRANS) && 0 CALL libxsmm_itrans(libxsmm_ptr1(extent), ${typesize1[n]}$, rows, columns, rows) #elif defined(__MKL) CALL mkl_${nametype1}$imatcopy('C', 'T', rows, columns, ${one1[n]}$, extent, rows, columns) #else ${type1}$, DIMENSION(rows*columns) :: extent_tr INTEGER :: r, c DO r = 1, columns DO c = 1, rows extent_tr(r + (c - 1)*columns) = extent(c + (r - 1)*rows) END DO END DO DO r = 1, columns DO c = 1, rows extent(r + (c - 1)*columns) = extent_tr(r + (c - 1)*columns) END DO END DO #endif END SUBROUTINE block_transpose_inplace_${nametype1}$ SUBROUTINE dbcsr_data_set_a${nametype1}$ (dst, lb, data_size, src, source_lb) !! Copy data from a double real array to a data area !! There are no checks done for correctness! TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! destination data area INTEGER, INTENT(IN) :: lb, data_size !! lower bound for destination (and source if not given explicitly) !! number of elements to copy ${type1}$, DIMENSION(:), INTENT(IN), CONTIGUOUS :: src !! source data array INTEGER, INTENT(IN), OPTIONAL :: source_lb !! lower bound of source INTEGER :: lb_s, ub, ub_s ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: cont_data ! --------------------------------------------------------------------------- IF (debug_mod) THEN IF (.NOT. ASSOCIATED(dst%d)) & DBCSR_ABORT("Target data area must be setup.") IF (SIZE(src) .LT. data_size) & DBCSR_ABORT("Not enough source data.") IF (dst%d%data_type .NE. ${dkind1}$) & DBCSR_ABORT("Data type mismatch.") END IF ub = lb + data_size - 1 IF (PRESENT(source_lb)) THEN lb_s = source_lb ub_s = source_lb + data_size - 1 ELSE lb_s = lb ub_s = ub END IF cont_data => dst%d%${base1}$_${prec1}$ (lb:ub) CALL memory_copy(cont_data, src(lb_s:ub_s), data_size) END SUBROUTINE dbcsr_data_set_a${nametype1}$ PURE SUBROUTINE block_add_${nametype1}$ (block_a, block_b, len) INTEGER, INTENT(IN) :: len ${type1}$, DIMENSION(len), INTENT(INOUT) :: block_a ${type1}$, DIMENSION(len), INTENT(IN) :: block_b block_a(1:len) = block_a(1:len) + block_b(1:len) END SUBROUTINE block_add_${nametype1}$ #:endfor END MODULE dbcsr_block_operations dbcsr-2.8.0/src/block/dbcsr_index_operations.F000066400000000000000000001671501472627742600213700ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_index_operations !! Operations on the DBCSR index USE dbcsr_array_types, ONLY: array_data, & array_size USE dbcsr_config, ONLY: default_resize_factor USE dbcsr_dist_methods, ONLY: dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows, & dbcsr_distribution_ncols, & dbcsr_distribution_nlocal_cols, & dbcsr_distribution_nlocal_rows, & dbcsr_distribution_nrows, & dbcsr_distribution_thread_dist USE dbcsr_dist_operations, ONLY: get_stored_canonical USE dbcsr_kinds, ONLY: int_4, & int_8 USE dbcsr_methods, ONLY: dbcsr_distribution, & dbcsr_get_index_memory_type USE dbcsr_ptr_util, ONLY: ensure_array_size, & memory_allocate, & memory_deallocate USE dbcsr_toollib, ONLY: joaat_hash, & sort, & swap USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_meta_size, dbcsr_num_slots, dbcsr_slot_blk_p, & dbcsr_slot_col_i, dbcsr_slot_coo_l, dbcsr_slot_home_prow, dbcsr_slot_home_vprow, & dbcsr_slot_nblkcols_local, dbcsr_slot_nblkcols_total, dbcsr_slot_nblkrows_local, & dbcsr_slot_nblkrows_total, dbcsr_slot_nblks, dbcsr_slot_nfullcols_local, dbcsr_slot_nze, & dbcsr_slot_row_p, dbcsr_slot_size, dbcsr_slot_thr_c, dbcsr_type #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_index_operations' LOGICAL, PARAMETER :: careful_mod = .FALSE. LOGICAL, PARAMETER :: debug_mod = .FALSE. ! Index transformations PUBLIC :: dbcsr_make_index_canonical, & transpose_index_local PUBLIC :: dbcsr_make_index_local_row, dbcsr_has_local_row_index PUBLIC :: dbcsr_make_index_list ! Dense/Sparse PUBLIC :: make_dense_index, make_undense_index ! Working with DBCSR and linear indices PUBLIC :: dbcsr_make_dbcsr_index, dbcsr_sort_indices, & merge_index_arrays, & dbcsr_expand_row_index, & dbcsr_count_row_index, dbcsr_build_row_index, & dbcsr_index_prune_deleted, & dbcsr_index_compact PUBLIC :: dbcsr_index_checksum ! Index array manipulation PUBLIC :: dbcsr_addto_index_array, dbcsr_clearfrom_index_array, & dbcsr_repoint_index, dbcsr_make_index_exist INTERFACE dbcsr_count_row_index MODULE PROCEDURE dbcsr_count_row_index_copy, & dbcsr_count_row_index_inplace END INTERFACE INTERFACE dbcsr_build_row_index MODULE PROCEDURE dbcsr_build_row_index_copy, & dbcsr_build_row_index_inplace END INTERFACE CONTAINS SUBROUTINE make_index_canonical(new_row_p, new_col_i, new_blk_p, & old_row_p, old_col_i, old_blk_p, matrix) !! Makes a canonical index given the index arrays !! !! Description of canonical ordering !! A non-(anti)symmetric matrix is left as is. Otherwise, the row and column !! are stored in the position prescribed by the distribution. !! @note !! This routine uses hard-coded logic as to what constitutes a !! canonical ordering INTEGER, DIMENSION(:), INTENT(OUT) :: new_row_p, new_col_i, new_blk_p INTEGER, DIMENSION(:), INTENT(IN) :: old_row_p, old_col_i, old_blk_p TYPE(dbcsr_type), INTENT(IN) :: matrix CHARACTER(len=*), PARAMETER :: routineN = 'make_index_canonical' INTEGER :: blk, col, nblks, row, stored_col, & stored_row INTEGER, ALLOCATABLE, DIMENSION(:) :: row_i LOGICAL :: tr ! --------------------------------------------------------------------------- nblks = SIZE(old_blk_p) ALLOCATE (row_i(nblks)) IF (debug_mod) THEN WRITE (*, *) "old row_p", old_row_p WRITE (*, *) "old col_i", old_col_i WRITE (*, *) "old blk_p", old_blk_p END IF DO row = 1, SIZE(old_row_p) - 1 DO blk = old_row_p(row) + 1, old_row_p(row + 1) col = old_col_i(blk) stored_row = row stored_col = col tr = .FALSE. CALL get_stored_canonical(matrix, stored_row, stored_col, tr) IF (debug_mod) & WRITE (*, '(A,2(1X,I5),A,2(1X,I5),";",I7,1X,L1)') & routineN//" X->", row, col, "->", & stored_row, stored_col, blk, tr row_i(blk) = stored_row new_col_i(blk) = stored_col IF (.NOT. tr) THEN new_blk_p(blk) = old_blk_p(blk) ELSE new_blk_p(blk) = -old_blk_p(blk) END IF END DO END DO CALL dbcsr_sort_indices(nblks, row_i, new_col_i, blk_p=new_blk_p) ! Re-create the index CALL dbcsr_make_dbcsr_index(new_row_p, row_i, SIZE(new_row_p) - 1, nblks) IF (debug_mod) THEN WRITE (*, *) "new row_p", new_row_p WRITE (*, *) "new row_i", row_i WRITE (*, *) "new col_i", new_col_i WRITE (*, *) "new blk_p", new_blk_p END IF END SUBROUTINE make_index_canonical SUBROUTINE make_index_triangular(new_row_p, new_col_i, new_blk_p, & old_row_p, old_col_i, old_blk_p, matrix) !! Makes a CP2K triangular index given the index arrays !! !! Description of canonical ordering !! A non-(anti)symmetric matrix is left as is. Otherwise, the row and column !! are stored in the position prescribed by the distribution. !! @note !! This routine uses hard-coded logic as to what constitutes a !! canonical ordering INTEGER, DIMENSION(:), INTENT(OUT) :: new_row_p, new_col_i, new_blk_p INTEGER, DIMENSION(:), INTENT(IN) :: old_row_p, old_col_i, old_blk_p TYPE(dbcsr_type), INTENT(IN) :: matrix CHARACTER(len=*), PARAMETER :: routineN = 'make_index_triangular' INTEGER :: blk, col, nblks, row, stored_col, & stored_row INTEGER, ALLOCATABLE, DIMENSION(:) :: row_i LOGICAL :: tr ! --------------------------------------------------------------------------- nblks = SIZE(old_blk_p) ALLOCATE (row_i(nblks)) IF (debug_mod) THEN WRITE (*, *) "old row_p", old_row_p WRITE (*, *) "old col_i", old_col_i WRITE (*, *) "old blk_p", old_blk_p END IF DO row = 1, SIZE(old_row_p) - 1 DO blk = old_row_p(row) + 1, old_row_p(row + 1) col = old_col_i(blk) stored_row = row stored_col = col tr = .FALSE. CALL get_stored_canonical(matrix, stored_row, stored_col, tr) IF (stored_row .GT. stored_col) THEN CALL swap(stored_row, stored_col) tr = .NOT. tr END IF IF (debug_mod) & WRITE (*, '(A,2(1X,I5),A,2(1X,I5),";",I7,1X,L1)') & routineN//" X->", row, col, "->", & stored_row, stored_col, blk, tr row_i(blk) = stored_row new_col_i(blk) = stored_col IF (.NOT. tr) THEN new_blk_p(blk) = old_blk_p(blk) ELSE new_blk_p(blk) = -old_blk_p(blk) END IF END DO END DO CALL dbcsr_sort_indices(nblks, row_i, new_col_i, blk_p=new_blk_p) ! Re-create the index CALL dbcsr_make_dbcsr_index(new_row_p, row_i, SIZE(new_row_p) - 1, nblks) IF (debug_mod) THEN WRITE (*, *) "new row_p", new_row_p WRITE (*, *) "new row_i", row_i WRITE (*, *) "new col_i", new_col_i WRITE (*, *) "new blk_p", new_blk_p END IF END SUBROUTINE make_index_triangular SUBROUTINE dbcsr_make_dbcsr_index(row_p, row_i, nrows, nblks) !! Collapses a row_p index INTEGER, INTENT(in) :: nrows, nblks INTEGER, DIMENSION(1:nrows + 1), INTENT(out) :: row_p INTEGER, DIMENSION(1:nblks), INTENT(in) :: row_i CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_dbcsr_index' INTEGER :: blk, error_handle, row CALL timeset(routineN, error_handle) row_p(1) = 0 row_p(nrows + 1) = nblks row = 1 blk = 1 DO WHILE (row .LE. nrows) IF (blk .LE. nblks) THEN DO WHILE (row_i(blk) .EQ. row) blk = blk + 1 IF (blk .GT. nblks) THEN row_p(row + 1) = nblks - 1 EXIT END IF END DO END IF row_p(row + 1) = blk - 1 row = row + 1 END DO CALL timestop(error_handle) END SUBROUTINE dbcsr_make_dbcsr_index PURE SUBROUTINE dbcsr_expand_row_index(row_p, row_i, nrows, nblks) !! Expands a row_p index INTEGER, INTENT(IN) :: nrows, nblks INTEGER, DIMENSION(1:nrows + 1), INTENT(IN) :: row_p INTEGER, DIMENSION(1:nblks), INTENT(OUT) :: row_i INTEGER :: row DO row = 1, nrows row_i(row_p(row) + 1:row_p(row + 1)) = row END DO END SUBROUTINE dbcsr_expand_row_index PURE SUBROUTINE dbcsr_expand_row_index_2d(row_p, row_i, nrows, dst_i) !! Expands a row_p index INTEGER, INTENT(IN) :: nrows, dst_i INTEGER, DIMENSION(1:nrows + 1), INTENT(IN) :: row_p INTEGER, DIMENSION(:, :), INTENT(OUT) :: row_i INTEGER :: row DO row = 1, nrows row_i(dst_i, row_p(row) + 1:row_p(row + 1)) = row END DO END SUBROUTINE dbcsr_expand_row_index_2d PURE SUBROUTINE dbcsr_count_row_index_inplace(rows, nrows) !! Counts columns-per-row count from row index array, in-place. INTEGER, INTENT(IN) :: nrows !! number of rows INTEGER, DIMENSION(1:nrows + 1), INTENT(INOUT) :: rows !! the row_p index (input); the count of the number of columns per row (output) INTEGER :: row DO row = 1, nrows rows(row) = rows(row + 1) - rows(row) END DO rows(nrows + 1) = 0 END SUBROUTINE dbcsr_count_row_index_inplace PURE SUBROUTINE dbcsr_count_row_index_copy(rows, counts, nrows) !! Counts columns-per-row count from row index array. INTEGER, INTENT(IN) :: nrows !! number of rows INTEGER, DIMENSION(1:nrows), INTENT(OUT) :: counts !! the count of the number of columns per row INTEGER, DIMENSION(1:nrows + 1), INTENT(IN) :: rows !! the row_p index (input) INTEGER :: row DO row = 1, nrows counts(row) = rows(row + 1) - rows(row) END DO END SUBROUTINE dbcsr_count_row_index_copy PURE SUBROUTINE dbcsr_build_row_index_inplace(rows, nrows) !! Builds row index array from a columns-per-row count, in-place. INTEGER, INTENT(IN) :: nrows !! number of rows INTEGER, DIMENSION(1:nrows + 1), INTENT(INOUT) :: rows !! count of the number of columns per row (input); the row_p index (output) INTEGER :: o, old_count, row old_count = rows(1) rows(1) = 0 IF (nrows .GE. 1) THEN DO row = 2, nrows + 1 o = rows(row) rows(row) = rows(row - 1) + old_count old_count = o END DO END IF END SUBROUTINE dbcsr_build_row_index_inplace PURE SUBROUTINE dbcsr_build_row_index_copy(counts, rows, nrows) !! Builds row index array from a columns-per-row count. INTEGER, INTENT(IN) :: nrows !! number of rows INTEGER, DIMENSION(1:nrows + 1), INTENT(OUT) :: rows !! count of the number of columns per row (input); the row_p index (output) INTEGER, DIMENSION(1:nrows), INTENT(IN) :: counts !! count of the number of columns per row !WTF?!rows(1) = 0 !WTF?!IF (nrows .GE. 1) THEN !WTF?! DO row = 2, nrows+1 !WTF?! rows(row) = rows(row-1) + counts(rows-1) !WTF?! ENDDO !WTF?!ENDIF rows(1:nrows) = counts(1:nrows) CALL dbcsr_build_row_index_inplace(rows, nrows) END SUBROUTINE dbcsr_build_row_index_copy SUBROUTINE dbcsr_addto_index_array(matrix, slot, DATA, reservation, extra) !! Adds data to the index. Increases the index size when necessary. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! bcsr matrix INTEGER, INTENT(IN) :: slot !! which index array to add (e.g., dbcsr_slot_row_blk_sizes) INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: DATA !! array holding the index data to add to the index array INTEGER, INTENT(IN), OPTIONAL :: reservation, extra !! only reserve space for subsequent array !! reserve extra space for later additions CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_addto_index_array', & routineP = moduleN//':'//routineN INTEGER :: deplus, space, ub, ub_new ! --------------------------------------------------------------------------- IF (debug_mod) THEN IF (.NOT. ASSOCIATED(matrix%index)) & DBCSR_ABORT("Index must be preallocated.") IF (UBOUND(matrix%index, 1) < dbcsr_num_slots) & DBCSR_ABORT("Actual index size less than declared size") IF (.NOT. PRESENT(DATA) .AND. .NOT. PRESENT(reservation)) & DBCSR_ABORT('Either an array or its size must be specified.') WRITE (*, *) routineP//' index', matrix%index(:dbcsr_num_slots) END IF IF (PRESENT(reservation)) THEN space = reservation ELSE space = SIZE(DATA) END IF IF (PRESENT(extra)) THEN deplus = extra ELSE deplus = 0 END IF ub = UBOUND(matrix%index, 1) ! The data area was not defined or the new area is greater than the old: IF (matrix%index(slot) .EQ. 0 .OR. & space .GT. matrix%index(slot + 1) - matrix%index(slot) + 1) THEN IF (debug_mod) WRITE (*, *) routineP//' Slot', slot, 'not filled, adding at', & matrix%index(dbcsr_slot_size) + 1, 'sized', space matrix%index(slot) = matrix%index(dbcsr_slot_size) + 1 matrix%index(slot + 1) = matrix%index(slot) + space - 1 matrix%index(dbcsr_slot_size) = matrix%index(slot + 1) END IF ! Shorten an index entry. IF (space .LT. matrix%index(slot + 1) - matrix%index(slot) + 1) THEN IF (debug_mod) WRITE (*, *) routineP//' Shortening index' matrix%index(slot + 1) = matrix%index(slot) + space - 1 CALL dbcsr_repoint_index(matrix, slot) END IF ub_new = matrix%index(slot + 1) + deplus IF (debug_mod) WRITE (*, *) routineP//' need', space, 'at', matrix%index(slot), & 'to', matrix%index(slot + 1), '(', ub_new, ')', 'have', ub IF (ub_new .GT. ub) THEN IF (debug_mod) WRITE (*, *) routineP//' Reallocating index to ubound', ub_new !CALL reallocate(matrix%index, 1, ub_new) CALL ensure_array_size(matrix%index, lb=1, ub=ub_new, & factor=default_resize_factor, & nocopy=.FALSE., & memory_type=matrix%index_memory_type) CALL dbcsr_repoint_index(matrix) END IF IF (debug_mod) WRITE (*, *) routineP//' Adding slot', slot, 'at', & matrix%index(slot), 'sized', space CALL dbcsr_repoint_index(matrix, slot) IF (PRESENT(DATA)) & matrix%index(matrix%index(slot):matrix%index(slot + 1)) = DATA(:) END SUBROUTINE dbcsr_addto_index_array SUBROUTINE dbcsr_clearfrom_index_array(matrix, slot) !! Removes data from the index. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! bcsr matrix INTEGER, INTENT(IN) :: slot !! which index array to remove (e.g., dbcsr_slot_row_blk_sizes) CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_clearfrom_index_array', & routineP = moduleN//':'//routineN INTEGER :: space INTEGER, DIMENSION(5) :: max_extents ! --------------------------------------------------------------------------- IF (.NOT. ASSOCIATED(matrix%index)) & DBCSR_ABORT("Index must be preallocated.") IF (UBOUND(matrix%index, 1) < dbcsr_num_slots) & DBCSR_ABORT("Actual index size less than declared size") IF (debug_mod) WRITE (*, *) routineP//' index', & matrix%index(:dbcsr_num_slots) ! Clear index entry pointer matrix%index(slot) = 1 matrix%index(slot + 1) = 0 CALL dbcsr_repoint_index(matrix, slot) ! Update the declared index size max_extents = (/ & matrix%index(dbcsr_slot_row_p + 1), & matrix%index(dbcsr_slot_col_i + 1), & matrix%index(dbcsr_slot_blk_p + 1), & matrix%index(dbcsr_slot_thr_c + 1), & matrix%index(dbcsr_slot_coo_l + 1)/) space = MAX(MAXVAL(max_extents), dbcsr_num_slots) matrix%index(dbcsr_slot_size) = space END SUBROUTINE dbcsr_clearfrom_index_array SUBROUTINE dbcsr_repoint_index(m, slot) !! Updates the index pointers of a bcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: m !! matrix for which index pointers are updated INTEGER, INTENT(IN), OPTIONAL :: slot !! only repoint this index INTEGER :: s LOGICAL :: all ! --------------------------------------------------------------------------- IF (m%nblks .NE. m%index(dbcsr_slot_nblks)) THEN m%nblks = m%index(dbcsr_slot_nblks) m%nze = m%index(dbcsr_slot_nze) END IF all = .TRUE. IF (PRESENT(slot)) THEN all = .FALSE. s = slot ELSE s = 0 END IF IF (m%index(dbcsr_slot_row_p) .GT. 0 .AND. all .OR. & s .EQ. dbcsr_slot_row_p) THEN IF (m%index(dbcsr_slot_row_p) .GT. 0) THEN m%row_p => m%index(m%index(dbcsr_slot_row_p): & m%index(dbcsr_slot_row_p + 1)) ELSE NULLIFY (m%row_p) END IF END IF IF (m%index(dbcsr_slot_col_i) .GT. 0 .AND. all .OR. & s .EQ. dbcsr_slot_col_i) THEN IF (m%index(dbcsr_slot_col_i) .GT. 0) THEN m%col_i => m%index(m%index(dbcsr_slot_col_i): & m%index(dbcsr_slot_col_i + 1)) ELSE NULLIFY (m%col_i) END IF END IF IF (m%index(dbcsr_slot_blk_p) .GT. 0 .AND. all .OR. & s .EQ. dbcsr_slot_blk_p) THEN IF (m%index(dbcsr_slot_blk_p) .GT. 0) THEN m%blk_p => m%index(m%index(dbcsr_slot_blk_p): & m%index(dbcsr_slot_blk_p + 1)) ELSE NULLIFY (m%blk_p) END IF END IF IF (m%index(dbcsr_slot_thr_c) .GT. 0 .AND. all .OR. & s .EQ. dbcsr_slot_thr_c) THEN IF (m%index(dbcsr_slot_thr_c) .GT. 0) THEN m%thr_c => m%index(m%index(dbcsr_slot_thr_c): & m%index(dbcsr_slot_thr_c + 1)) ELSE NULLIFY (m%thr_c) END IF END IF IF (m%index(dbcsr_slot_coo_l) .GT. 0 .AND. all .OR. & s .EQ. dbcsr_slot_coo_l) THEN IF (m%index(dbcsr_slot_coo_l) .GT. 0) THEN m%coo_l => m%index(m%index(dbcsr_slot_coo_l): & m%index(dbcsr_slot_coo_l + 1)) ELSE NULLIFY (m%coo_l) END IF END IF IF (all) THEN m%index(dbcsr_slot_nblks) = m%nblks m%index(dbcsr_slot_nze) = m%nze END IF END SUBROUTINE dbcsr_repoint_index SUBROUTINE dbcsr_make_index_exist(m) TYPE(dbcsr_type), INTENT(INOUT) :: m !! Create index for this matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_index_exist' INTEGER :: error_handle ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (.NOT. ASSOCIATED(m%index)) & DBCSR_ABORT("Index array does not yet exist.") IF (.NOT. ASSOCIATED(m%row_p)) THEN CALL dbcsr_addto_index_array(m, dbcsr_slot_row_p, & reservation=m%nblkrows_total + 1) m%row_p(:) = 0 END IF IF (.NOT. ASSOCIATED(m%col_i)) THEN CALL dbcsr_addto_index_array(m, dbcsr_slot_col_i, & reservation=0) END IF IF (.NOT. ASSOCIATED(m%blk_p)) THEN CALL dbcsr_addto_index_array(m, dbcsr_slot_blk_p, & reservation=0) END IF CALL dbcsr_repoint_index(m) CALL timestop(error_handle) END SUBROUTINE dbcsr_make_index_exist SUBROUTINE dbcsr_sort_indices(n, row_i, col_i, blk_p, blk_d) !! Sorts the rows & columns of a work matrix !! !! Description !! Sorts the row and column indices so that the rows monotonically !! increase and the columns monotonically increase within each row. !! Passing the blk_p array rearranges the block pointers accordingly. !! This must be done if they are pointing to valid data, otherwise !! they become invalid. INTEGER, INTENT(IN) :: n !! number of blocks (elements) to sort INTEGER, DIMENSION(1:), INTENT(INOUT) :: row_i, col_i !! row indices !! column indices INTEGER, DIMENSION(1:), INTENT(INOUT), OPTIONAL :: blk_p, blk_d !! block pointers !! data storage CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_sort_indices', & routineP = moduleN//':'//routineN INTEGER(KIND=int_8), PARAMETER :: lmask8 = 4294967295_int_8 INTEGER :: error_handle, i INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:) :: sort_keys INTEGER, ALLOCATABLE, DIMENSION(:) :: buf, buf_d ! --------------------------------------------------------------------------- IF (n .LE. 0) RETURN IF (SIZE(row_i) .EQ. 0) RETURN CALL timeset(routineN, error_handle) IF (SIZE(row_i) < n) DBCSR_ABORT('row_i too small') IF (SIZE(col_i) < n) DBCSR_ABORT('col_i too small') IF (PRESENT(blk_p)) THEN IF (SIZE(blk_p) < n) DBCSR_ABORT('blk_p too small') ALLOCATE (buf(n)) buf(1:n) = blk_p(1:n) END IF IF (PRESENT(blk_d)) THEN ALLOCATE (buf_d(n)) buf_d(1:n) = blk_d(1:n) END IF ! Create an ordering for both rows and columns. If the blk_p must ! be rearranged, then the col_i array will be used as a ! permutation vector. ALLOCATE (sort_keys(n)) sort_keys(:) = IOR(ISHFT(INT(row_i(1:n), int_8), 32), INT(col_i(1:n), int_8)) IF (PRESENT(blk_p)) col_i(1:n) = (/(i, i=1, n)/) ! Now do a nice quicksort. CALL sort(sort_keys, n, col_i) ! Since blk_d is usually not present we can have two loops that ! are essentially the same. IF (PRESENT(blk_p)) THEN DO i = 1, n blk_p(i) = buf(col_i(i)) END DO DEALLOCATE (buf) END IF IF (PRESENT(blk_d)) THEN DO i = 1, n blk_d(i) = buf_d(col_i(i)) END DO DEALLOCATE (buf_d) END IF DO i = 1, n col_i(i) = INT(IAND(sort_keys(i), lmask8), int_4) row_i(i) = INT(ISHFT(sort_keys(i), -32), int_4) END DO DEALLOCATE (sort_keys) IF (debug_mod .AND. PRESENT(blk_p)) & WRITE (*, *) routineP//' sort, blk_p =', blk_p CALL timestop(error_handle) END SUBROUTINE dbcsr_sort_indices SUBROUTINE dbcsr_index_prune_deleted(matrix) !! Removes the deleted blocks from the index. !! !! Description TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Prune the index of this matrix. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_index_prune_deleted' INTEGER :: error_handle, nblks_max, new_blk, nrows, & old_blk, row INTEGER, ALLOCATABLE, DIMENSION(:) :: new_blk_p, new_col_i, new_row_count INTEGER, DIMENSION(:), POINTER :: old_blk_p, old_col_i, old_row_p ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! old_row_p => matrix%row_p old_col_i => matrix%col_i old_blk_p => matrix%blk_p ! nrows = matrix%nblkrows_total nblks_max = old_row_p(nrows + 1) ALLOCATE (new_row_count(nrows)) ALLOCATE (new_col_i(nblks_max)) ALLOCATE (new_blk_p(nblks_max)) ! ! Build up the new index from all non-deleted blocks in the ! existing index. new_blk = 0 DO row = 1, nrows new_row_count(row) = 0 DO old_blk = old_row_p(row) + 1, old_row_p(row + 1) IF (old_blk_p(old_blk) .GT. 0) THEN new_blk = new_blk + 1 new_row_count(row) = new_row_count(row) + 1 new_col_i(new_blk) = old_col_i(old_blk) new_blk_p(new_blk) = old_blk_p(old_blk) END IF END DO END DO ! CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, & reservation=nrows + 1, extra=2*new_blk) old_row_p => matrix%row_p CALL dbcsr_build_row_index(counts=new_row_count, rows=old_row_p, & nrows=nrows) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, DATA=new_col_i(1:new_blk)) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, DATA=new_blk_p(1:new_blk)) matrix%nblks = new_blk matrix%index(dbcsr_slot_nblks) = new_blk ! DEALLOCATE (new_col_i, new_blk_p, new_row_count) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_index_prune_deleted SUBROUTINE transpose_index_local(new_col_p, new_row_i, old_row_p, & old_col_i, new_blk_p, old_blk_p) !! Re-indexes row_p and blk_i according to columns. !! !! The re-indexing is equivalent to a local-only transpose. INTEGER, DIMENSION(:), INTENT(OUT) :: new_col_p, new_row_i !! new column pointer !! new row index INTEGER, DIMENSION(:), INTENT(IN) :: old_row_p, old_col_i !! old row pointer !! old column index INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: new_blk_p !! new block pointer INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: old_blk_p !! old block pointer CHARACTER(len=*), PARAMETER :: routineN = 'transpose_index_local' INTEGER :: error_handle, nblks, ncols_new, nrows_old INTEGER, ALLOCATABLE, DIMENSION(:) :: new_col_i LOGICAL :: blks ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) blks = PRESENT(new_blk_p) .AND. PRESENT(old_blk_p) nblks = SIZE(old_col_i) nrows_old = SIZE(old_row_p) - 1 ncols_new = SIZE(new_col_p) - 1 IF (blks) new_blk_p(:) = old_blk_p(:) ALLOCATE (new_col_i(nblks)) CALL dbcsr_expand_row_index(old_row_p, new_row_i, nrows_old, nblks) new_col_i(:) = old_col_i(:) CALL dbcsr_sort_indices(nblks, new_col_i, new_row_i, new_blk_p) CALL dbcsr_make_dbcsr_index(new_col_p, new_col_i, ncols_new, nblks) DEALLOCATE (new_col_i) CALL timestop(error_handle) END SUBROUTINE transpose_index_local SUBROUTINE dbcsr_make_index_canonical(matrix, cp2k) !! Makes a canonical index to the distribution. !! !! Canonical means that it respects the distribution. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to make canonical index LOGICAL, INTENT(IN), OPTIONAL :: cp2k !! make CP2K triangular index from canonical; default is false INTEGER :: nb, nc, nr INTEGER, ALLOCATABLE, DIMENSION(:) :: new_blk_p, new_col_i, new_row_p LOGICAL :: rev ! --------------------------------------------------------------------------- rev = .FALSE. IF (PRESENT(cp2k)) rev = cp2k nr = SIZE(matrix%row_p) ALLOCATE (new_row_p(nr)) nc = SIZE(matrix%col_i) ALLOCATE (new_col_i(nc)) nb = SIZE(matrix%blk_p) ALLOCATE (new_blk_p(nb)) IF (rev) THEN CALL make_index_triangular(new_row_p, new_col_i, new_blk_p, & matrix%row_p, matrix%col_i, matrix%blk_p, matrix) ELSE CALL make_index_canonical(new_row_p, new_col_i, new_blk_p, & matrix%row_p, matrix%col_i, matrix%blk_p, matrix) END IF matrix%row_p(:) = new_row_p matrix%col_i(:) = new_col_i matrix%blk_p(:) = new_blk_p END SUBROUTINE dbcsr_make_index_canonical SUBROUTINE make_dense_index(row_p, col_i, blk_p, & nblkrows_total, nblkcols_total, myblkrows, myblkcols, & row_blk_offsets, col_blk_offsets, meta, make_tr) !! Makes the index for a dense matrix !! @note Used for making matrices dense/undense !INTEGER, DIMENSION(:), INTENT(OUT) :: row_p, col_i, blk_p INTEGER, INTENT(IN) :: nblkrows_total !! Total blocked rows INTEGER, DIMENSION(:), INTENT(OUT) :: blk_p, col_i !! Storage for new index !! Storage for new index INTEGER, DIMENSION(1:nblkrows_total + 1), & INTENT(OUT) :: row_p !! Storage for new index INTEGER, INTENT(IN) :: nblkcols_total !! Total blocked columns INTEGER, DIMENSION(:), INTENT(IN) :: myblkrows, myblkcols, row_blk_offsets, & col_blk_offsets !! List of blocked rows in my process row !! List of blocked columns in my process column INTEGER, DIMENSION(dbcsr_meta_size), INTENT(INOUT) :: meta !! Metadata updates for new index LOGICAL, INTENT(IN), OPTIONAL :: make_tr !! Dense blocks are transposed CHARACTER(len=*), PARAMETER :: routineN = 'make_dense_index' INTEGER :: blk, c, col_l, mynblkcols, mynblkrows, & nblks, nze, prev_row, row, row_l, & sign_carrier, sz ! --------------------------------------------------------------------------- sign_carrier = 1 IF (PRESENT(make_tr)) THEN IF (make_tr) sign_carrier = -1 END IF mynblkrows = SIZE(myblkrows) mynblkcols = SIZE(myblkcols) meta(dbcsr_slot_nblkrows_local) = mynblkrows meta(dbcsr_slot_nblkcols_local) = mynblkcols nblks = mynblkrows*mynblkcols nze = 1 IF (nblks .EQ. 0) THEN row_p(1:) = 0 ELSE row_p(1) = 0 !row_p(nrows+1) = nblks prev_row = 1 blk = 0 DO row_l = 1, mynblkrows row = myblkrows(row_l) row_p(prev_row + 1:row) = blk DO col_l = 1, mynblkcols c = myblkcols(col_l) col_i(blk + col_l) = c sz = (row_blk_offsets(row + 1) - row_blk_offsets(row))* & (col_blk_offsets(c + 1) - col_blk_offsets(c)) IF (sz .GT. 0) THEN blk_p(blk + col_l) = SIGN(nze, sign_carrier) nze = nze + sz ELSE blk_p(blk + col_l) = 0 END IF END DO prev_row = row blk = blk + mynblkcols END DO IF (blk /= nblks) DBCSR_ABORT("Block mismatch") row_p(prev_row + 1:nblkrows_total + 1) = nblks END IF IF (debug_mod) THEN WRITE (*, *) routineN//" new index" WRITE (*, *) "row_p=", row_p WRITE (*, *) "col_i=", col_i WRITE (*, *) "blk_p=", blk_p END IF meta(dbcsr_slot_nblkrows_total) = nblkrows_total meta(dbcsr_slot_nblkcols_total) = nblkcols_total END SUBROUTINE make_dense_index SUBROUTINE make_undense_index( & row_p, col_i, blk_p, & distribution, local_row_offsets, local_col_offsets, & meta) !! Makes a blocked index from a dense matrix !! @note Used for making matrices dense/undense INTEGER, DIMENSION(:), INTENT(OUT) :: row_p, col_i, blk_p !! Storage for new index !! Storage for new index !! Storage for new index TYPE(dbcsr_distribution_obj) :: distribution !! Blocked distribution INTEGER, DIMENSION(:), INTENT(IN) :: local_row_offsets, local_col_offsets INTEGER, DIMENSION(dbcsr_meta_size), INTENT(INOUT) :: meta !! Metadata updates for new index INTEGER :: col, lr, lrow, nblkcols_local, & nblkrows_local, nblkrows_total, & nfullcols_local, prev_row, row INTEGER, DIMENSION(:), POINTER :: local_cols, local_rows ! --------------------------------------------------------------------------- local_cols => dbcsr_distribution_local_cols(distribution) local_rows => dbcsr_distribution_local_rows(distribution) meta(dbcsr_slot_nblkrows_total) = dbcsr_distribution_nrows(distribution) meta(dbcsr_slot_nblkcols_total) = dbcsr_distribution_ncols(distribution) meta(dbcsr_slot_nblkrows_local) = dbcsr_distribution_nlocal_rows(distribution) meta(dbcsr_slot_nblkcols_local) = dbcsr_distribution_nlocal_cols(distribution) nblkrows_total = meta(dbcsr_slot_nblkrows_total) nblkcols_local = meta(dbcsr_slot_nblkcols_local) nblkrows_local = meta(dbcsr_slot_nblkrows_local) nfullcols_local = meta(dbcsr_slot_nfullcols_local) ! Fill the row_p array. lr = 0 row_p(1) = 0 prev_row = 1 DO lrow = 1, nblkrows_local row = local_rows(lrow) row_p(prev_row + 1:row) = lr lr = lr + nblkcols_local row_p(row + 1) = lr prev_row = row END DO row_p(prev_row + 1:nblkrows_total + 1) = lr ! DO row = 1, nblkrows_local DO col = 1, nblkcols_local col_i(nblkcols_local*(row - 1) + col) = local_cols(col) blk_p(nblkcols_local*(row - 1) + col) = 1 + & (local_row_offsets(row) - 1)*nfullcols_local & + (local_col_offsets(col) - 1)* & (local_row_offsets(row + 1) - local_row_offsets(row)) END DO END DO END SUBROUTINE make_undense_index SUBROUTINE merge_index_arrays(new_row_i, new_col_i, new_blk_p, new_size, & old_row_i, old_col_i, old_blk_p, old_size, & add_ip, add_size, new_blk_d, old_blk_d, & added_size_offset, added_sizes, added_size, added_nblks) !! Merges two indices !! !! Added sizes !! added_size_offset and added_sizes can be optionally !! specified. This is meant for cases where the added blocks may !! be duplicates of existing blocks. In this way it is possible !! to recalculate new block pointers to avoid wasted space. !! @note Used in local multiply !! Assumes they are both pre-sorted INTEGER, INTENT(IN) :: new_size !! size of merged index INTEGER, DIMENSION(new_size), INTENT(OUT) :: new_blk_p, new_col_i, new_row_i !! merged result !! merged result !! merged result INTEGER, INTENT(IN) :: old_size !! size of current index INTEGER, DIMENSION(old_size), INTENT(IN) :: old_blk_p, old_col_i, old_row_i !! current index !! current index !! current index INTEGER, INTENT(IN) :: add_size !! size of index to add into the current index INTEGER, DIMENSION(3, add_size), INTENT(IN) :: add_ip !! index to add into the current index INTEGER, DIMENSION(new_size), INTENT(OUT), & OPTIONAL :: new_blk_d INTEGER, DIMENSION(old_size), INTENT(IN), OPTIONAL :: old_blk_d INTEGER, INTENT(IN), OPTIONAL :: added_size_offset !! specify base of added sizes INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: added_sizes !! specify sizes of added blocks INTEGER, INTENT(OUT), OPTIONAL :: added_size, added_nblks !! counts number of sizes of added blocks !! actual number of new elements INTEGER :: add_blk, bp, i, merge_from_whom, & new_blk, old_blk LOGICAL :: multidata ! --------------------------------------------------------------------------- bp = 0 multidata = PRESENT(old_blk_d) .AND. PRESENT(new_blk_d) IF (old_size + add_size .NE. new_size) & DBCSR_WARN("Mismatch of new and old size") IF (PRESENT(added_size_offset) .NEQV. PRESENT(added_sizes)) & DBCSR_ABORT("Must specify a set of arguments") IF (PRESENT(added_sizes) .NEQV. PRESENT(added_size)) & DBCSR_ABORT("Must specify a set of arguments") IF (debug_mod) THEN WRITE (*, *) " Old array", old_size DO i = 1, old_size WRITE (*, '(I7,2X,I7,2X,I7)') old_row_i(i), old_col_i(i), old_blk_p(i) END DO WRITE (*, *) " Add array", add_size DO i = 1, add_size WRITE (*, '(I7,2X,I7,2X,I7)') add_ip(1:3, i) END DO END IF IF (PRESENT(added_nblks)) added_nblks = 0 IF (PRESENT(added_size)) THEN added_size = 0 bp = added_size_offset END IF IF (add_size .GT. 0) THEN old_blk = 1 add_blk = 1 new_blk = 1 IF (old_size .EQ. 0) THEN new_row_i(1:add_size) = add_ip(1, 1:add_size) new_col_i(1:add_size) = add_ip(2, 1:add_size) new_blk_p(1:add_size) = add_ip(3, 1:add_size) !IF (multidata) new_blk_d(1:add_size) = add_ip(4, 1:add_size) IF (PRESENT(added_nblks)) added_nblks = add_size IF (PRESENT(added_size)) added_size = SUM(added_sizes) ELSE DO WHILE (new_blk .LE. new_size) merge_from_whom = 0 IF (old_blk .LE. old_size .AND. add_blk .LE. add_size) THEN IF (add_ip(1, add_blk) .EQ. old_row_i(old_blk) & .AND. add_ip(2, add_blk) .EQ. old_col_i(old_blk)) THEN IF (debug_mod) THEN WRITE (*, *) "Duplicate block! addblk", & add_blk, "oldblk", old_blk END IF END IF ! Rows come first IF (add_ip(1, add_blk) .LT. old_row_i(old_blk)) THEN merge_from_whom = 2 ELSEIF (add_ip(1, add_blk) .GT. old_row_i(old_blk)) THEN merge_from_whom = 1 ELSE ! Same rows, so now come the columns IF (add_ip(2, add_blk) .LT. old_col_i(old_blk)) THEN ! Merges from the add array merge_from_whom = 2 ELSEIF (add_ip(2, add_blk) .GT. old_col_i(old_blk)) THEN ! Merges from the old array merge_from_whom = 1 ELSE ! Merge from old array and skip one in the new array IF (debug_mod) THEN WRITE (*, *) "Duplicate, keeping old", & add_ip(1, add_blk), add_ip(2, add_blk) END IF merge_from_whom = 1 add_blk = add_blk + 1 END IF END IF ELSE IF (add_blk .LE. add_size) THEN ! Merges from the add array merge_from_whom = 2 ELSEIF (old_blk .LE. old_size) THEN ! Merges from the old array merge_from_whom = 1 ELSE ! Hmmm, nothing to merge... merge_from_whom = 0 !WRITE(*,*)"Ran out of data to merge" END IF END IF SELECT CASE (merge_from_whom) CASE (2) ! Merges from the add array new_row_i(new_blk) = add_ip(1, add_blk) new_col_i(new_blk) = add_ip(2, add_blk) new_blk_p(new_blk) = add_ip(3, add_blk) !IF (multidata) new_blk_d(new_blk) = add_ip(4, add_blk) IF (PRESENT(added_nblks)) added_nblks = added_nblks + 1 IF (PRESENT(added_sizes)) THEN new_blk_p(new_blk) = bp bp = bp + added_sizes(add_blk) added_size = added_size + added_sizes(add_blk) END IF add_blk = add_blk + 1 CASE (1) ! Merges from the old array new_row_i(new_blk) = old_row_i(old_blk) new_col_i(new_blk) = old_col_i(old_blk) new_blk_p(new_blk) = old_blk_p(old_blk) IF (multidata) new_blk_p(new_blk) = old_blk_d(old_blk) old_blk = old_blk + 1 CASE DEFAULT !WRITE(*,*)"Nothing to merge" END SELECT new_blk = new_blk + 1 END DO END IF ELSE new_row_i(1:old_size) = old_row_i(1:old_size) new_col_i(1:old_size) = old_col_i(1:old_size) new_blk_p(1:old_size) = old_blk_p(1:old_size) IF (multidata) new_blk_d(1:old_size) = old_blk_d(1:old_size) END IF IF (debug_mod) THEN WRITE (*, *) " New array" DO i = 1, new_size WRITE (*, '(4(2X,I7))') new_row_i(i), new_col_i(i), new_blk_p(i) END DO END IF END SUBROUTINE merge_index_arrays SUBROUTINE dbcsr_make_index_local_row(matrix) !! Converts BCSR global row index to local row index. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to make canonical index CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_index_local_row' INTEGER :: error_handle, lrow, nlocal_rows, & ntotal_rows, prow INTEGER, ALLOCATABLE, DIMENSION(:) :: local_row_p INTEGER, DIMENSION(:), POINTER :: local_rows ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (.NOT. ASSOCIATED(matrix%row_p)) & DBCSR_ABORT("The row index must be initialized.") IF (matrix%bcsc) & DBCSR_ABORT("Not support for BCSC yet.") ! prow = matrix%index(dbcsr_slot_home_vprow) IF (prow .LT. 0) THEN prow = matrix%index(dbcsr_slot_home_prow) END IF nlocal_rows = matrix%nblkrows_local ALLOCATE (local_row_p(nlocal_rows + 1)) ! The existing row_p is converted from an indexing array into a ! counting array. Because it is later discarded, the counting is ! done in-place. ntotal_rows = matrix%nblkrows_total CALL dbcsr_count_row_index(matrix%row_p, ntotal_rows) ! We first have to find the local rows for the given prow. local_rows => array_data(matrix%local_rows) IF (SIZE(local_rows) /= nlocal_rows) & DBCSR_ABORT("Mismatch in the number of local rows.") ! The counts are mapped to local rows, DO lrow = 1, nlocal_rows local_row_p(lrow) = matrix%row_p(local_rows(lrow)) END DO IF (SUM(matrix%row_p(1:ntotal_rows)) /= SUM(local_row_p(1:nlocal_rows))) & DBCSR_ABORT("Inconsistent row counts. Perhaps non-local rows contain data?.") ! then converted into an index. CALL dbcsr_build_row_index(local_row_p, nlocal_rows) ! The local row index replaces the global one. CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, DATA=local_row_p) ! Finally the matrix is designated as having a local-based index. matrix%local_indexing = .TRUE. IF (careful_mod) THEN IF (array_size(matrix%local_rows) /= nlocal_rows) & DBCSR_ABORT("Inconsistent local row counts.") IF (array_size(matrix%global_rows) /= ntotal_rows) & DBCSR_ABORT("Inconsistent global row counts.") IF (array_size(matrix%global_rows) .EQ. 0) THEN IF (nlocal_rows /= 0) & DBCSR_ABORT("Invalid number of local or global rows.") END IF END IF DEALLOCATE (local_row_p) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_make_index_local_row SUBROUTINE dbcsr_make_index_list(matrix, thread_redist) !! Converts BCSR index into list indices (similar to work matrices) TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to make canonical index LOGICAL, INTENT(IN) :: thread_redist !! make a thread subdistribution CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_index_list' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: blk, error_handle, ithread, my_cnt, & nblks, nrows, nthreads INTEGER, ALLOCATABLE, DIMENSION(:, :) :: blki INTEGER, DIMENSION(0) :: zero_len_array INTEGER, DIMENSION(:), POINTER :: global_cols, local_rows, td, thr_c ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (.NOT. ASSOCIATED(matrix%row_p)) & DBCSR_ABORT("The row index must be initialized.") IF (matrix%list_indexing) & DBCSR_ABORT("List index already exists?") IF (matrix%bcsc) & DBCSR_ABORT("Not support for BCSC yet.") IF (matrix%nblks /= SIZE(matrix%col_i)) & DBCSR_ABORT("Block count mismatch.") IF (matrix%nblks /= SIZE(matrix%blk_p)) & DBCSR_ABORT("Block count mismatch") ! IF (matrix%local_indexing) THEN IF (SIZE(matrix%row_p) - 1 /= matrix%nblkrows_local) & DBCSR_ABORT("Local row index incorrectly sized.") ELSE IF (SIZE(matrix%row_p) - 1 /= matrix%nblkrows_total) & DBCSR_ABORT("Global row index incorrectly sized") END IF ! matrix%list_indexing = .TRUE. ! IF (matrix%local_indexing) THEN nrows = matrix%nblkrows_local ELSE nrows = matrix%nblkrows_total END IF ! nblks = matrix%nblks ALLOCATE (blki(3, nblks)) CALL dbcsr_expand_row_index_2d(matrix%row_p, blki, nrows, 1) IF (matrix%local_indexing) THEN global_cols => array_data(matrix%global_cols) ! If local indexing is enabled, then the rows but not the ! columns are already localized IF (dbg) THEN WRITE (*, *) routineN//" Making local columns" WRITE (*, '(10(1X,i7))') global_cols WRITE (*, *) 'local' WRITE (*, '(10(1X,i7))') array_data(matrix%local_cols) END IF DO blk = 1, nblks blki(2, blk) = global_cols(matrix%col_i(blk)) blki(3, blk) = matrix%blk_p(blk) END DO ELSE IF (dbg) WRITE (*, *) routineN//" Not making local columns" DO blk = 1, nblks blki(2, blk) = matrix%col_i(blk) blki(3, blk) = matrix%blk_p(blk) END DO END IF CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) nthreads = 0 !$ nthreads = OMP_GET_MAX_THREADS() ! ! Reshuffle according to threads IF (nthreads .GT. 0 .AND. thread_redist) THEN td => array_data(dbcsr_distribution_thread_dist(dbcsr_distribution(matrix))) IF (matrix%local_indexing) THEN local_rows => array_data(matrix%local_rows) END IF !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (my_cnt, ithread, blk) & !$OMP SHARED (td, blki, nthreads, thr_c, nblks, matrix,local_rows) ! ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() !$OMP MASTER !$ nthreads = OMP_GET_NUM_THREADS() CALL dbcsr_addto_index_array(matrix, dbcsr_slot_thr_c, & reservation=nthreads + 1, extra=3*nblks) thr_c => matrix%thr_c CALL dbcsr_addto_index_array(matrix, dbcsr_slot_coo_l, & reservation=3*nblks) !$OMP END MASTER !$OMP BARRIER my_cnt = 0 IF (matrix%local_indexing) THEN my_cnt = COUNT(td(local_rows(blki(1, :))) .EQ. ithread) ELSE my_cnt = COUNT(td(blki(1, :)) .EQ. ithread) END IF !DO blk = 1, nblks ! IF (td(blki(1, blk)) .EQ. ithread) my_cnt = my_cnt+1 !ENDDO thr_c(ithread + 1) = my_cnt !$OMP BARRIER !$OMP MASTER CALL dbcsr_build_row_index_inplace(thr_c, nthreads) !$OMP END MASTER !$OMP BARRIER my_cnt = (thr_c(ithread + 1) + 1)*3 - 2 IF (matrix%local_indexing) THEN DO blk = 1, nblks IF (td(local_rows(blki(1, blk))) .EQ. ithread) THEN matrix%coo_l(my_cnt:my_cnt + 2) = blki(1:3, blk) my_cnt = my_cnt + 3 END IF END DO ELSE DO blk = 1, nblks IF (td(blki(1, blk)) .EQ. ithread) THEN matrix%coo_l(my_cnt:my_cnt + 2) = blki(1:3, blk) my_cnt = my_cnt + 3 END IF END DO END IF !$OMP END PARALLEL ELSE ! Small price to pay for avoiding infinite recursions. DO blk = 2, nblks IF (blki(1, blk) .EQ. blki(1, blk - 1) .AND. blki(2, blk) .EQ. blki(2, blk - 1)) THEN ! Weird assertion to give some idea of the two blocks. IF (-blki(1, blk) /= blki(2, blk)) & CALL dbcsr_abort(__LOCATION__, & "Should not have duplicate matrix blocks. (-row, col) is duplicated.") END IF END DO ! IF (nblks > 0) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_coo_l, & DATA=RESHAPE(blki, (/3*nblks/))) ELSE CALL dbcsr_addto_index_array(matrix, dbcsr_slot_coo_l, & DATA=zero_len_array) END IF END IF DEALLOCATE (blki) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_make_index_list SUBROUTINE dbcsr_index_compact(matrix) !! Compacts an index. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to make canonical index CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_index_compact' INTEGER :: error_handle, new_size, size_blk_p, & size_col_i, size_coo_l, size_row_p, & size_thr_c INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_p, col_i, coo_l, meta, row_p, thr_c LOGICAL :: compact, has_blk_p, has_col_i, & has_coo_l, has_row_p, has_thr_c ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! Ensures the index pointers are set. CALL dbcsr_repoint_index(matrix) ! Check that compaction is even needed. has_row_p = ASSOCIATED(matrix%row_p) IF (has_row_p) THEN size_row_p = SIZE(matrix%row_p) ELSE size_row_p = 0 END IF has_col_i = ASSOCIATED(matrix%col_i) IF (has_col_i) THEN size_col_i = SIZE(matrix%col_i) ELSE size_col_i = 0 END IF has_blk_p = ASSOCIATED(matrix%blk_p) IF (has_blk_p) THEN size_blk_p = SIZE(matrix%blk_p) ELSE size_blk_p = 0 END IF has_thr_c = ASSOCIATED(matrix%thr_c) IF (has_thr_c) THEN size_thr_c = SIZE(matrix%thr_c) ELSE size_thr_c = 0 END IF has_coo_l = ASSOCIATED(matrix%coo_l) IF (has_coo_l) THEN size_coo_l = SIZE(matrix%coo_l) ELSE size_coo_l = 0 END IF ! new_size = dbcsr_num_slots + & size_row_p + size_col_i + size_blk_p + size_thr_c + size_coo_l compact = new_size .LT. SIZE(matrix%index) IF (compact) THEN ! Store old index arrays. IF (has_row_p) THEN ALLOCATE (row_p(size_row_p)) row_p(:) = matrix%row_p(:) END IF IF (has_col_i) THEN ALLOCATE (col_i(size_col_i)) col_i(:) = matrix%col_i(:) END IF IF (has_blk_p) THEN ALLOCATE (blk_p(size_blk_p)) blk_p(:) = matrix%blk_p(:) END IF IF (has_thr_c) THEN ALLOCATE (thr_c(size_thr_c)) thr_c(:) = matrix%thr_c(:) END IF IF (has_coo_l) THEN ALLOCATE (coo_l(size_coo_l)) coo_l(:) = matrix%coo_l(:) END IF ALLOCATE (meta(dbcsr_num_slots)) meta(:) = matrix%index(1:dbcsr_num_slots) ! Clear the index. CALL memory_deallocate(matrix%index, & dbcsr_get_index_memory_type(matrix)) NULLIFY (matrix%index) CALL memory_allocate(matrix%index, new_size, & dbcsr_get_index_memory_type(matrix)) ! ! Now copy the old index arrays into the index. We must not ! copy the positions of the old pointers. matrix%index(1:dbcsr_meta_size) = meta(1:dbcsr_meta_size) matrix%index(dbcsr_meta_size + 1:) = 0 matrix%index(dbcsr_slot_size) = dbcsr_num_slots IF (has_thr_c) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_thr_c, thr_c) DEALLOCATE (thr_c) END IF IF (has_row_p) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, row_p) DEALLOCATE (row_p) END IF IF (has_col_i) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, col_i) DEALLOCATE (col_i) END IF IF (has_blk_p) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, blk_p) DEALLOCATE (blk_p) END IF IF (has_coo_l) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_coo_l, coo_l) DEALLOCATE (coo_l) END IF DEALLOCATE (meta) IF (careful_mod) THEN ! This is pretty strong but it should be true. IF (matrix%index(dbcsr_slot_size) /= new_size) & DBCSR_ABORT("Unexpected index size.") IF (SIZE(matrix%index) /= new_size) & DBCSR_ABORT("Unexpected index size.") END IF CALL dbcsr_repoint_index(matrix) END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_index_compact SUBROUTINE dbcsr_index_checksum(matrix, checksum) !! Calculates the checksum of an index. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to make canonical index INTEGER, INTENT(OUT) :: checksum CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_index_checksum' INTEGER :: error_handle ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! checksum = joaat_hash((/joaat_hash(matrix%row_p), & joaat_hash(matrix%col_i), & joaat_hash(matrix%blk_p)/)) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_index_checksum FUNCTION dbcsr_has_local_row_index(matrix) RESULT(local_indexing) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL :: local_indexing local_indexing = matrix%local_indexing END FUNCTION dbcsr_has_local_row_index END MODULE dbcsr_index_operations dbcsr-2.8.0/src/block/dbcsr_iterator_operations.F000066400000000000000000001056271472627742600221130ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_iterator_operations !! DBCSR iterator operations USE dbcsr_array_types, ONLY: array_data, & array_exists USE dbcsr_data_methods, ONLY: dbcsr_data_hold, & dbcsr_data_release, & dbcsr_data_set_pointer, & dbcsr_get_data USE dbcsr_dist_methods, ONLY: dbcsr_distribution_has_threads, & dbcsr_distribution_num_threads, & dbcsr_distribution_thread_dist USE dbcsr_methods, ONLY: dbcsr_distribution USE dbcsr_ptr_util, ONLY: pointer_rank_remap2 USE dbcsr_string_utilities, ONLY: stringify USE dbcsr_toollib, ONLY: swap USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_distribution_obj, & dbcsr_iterator, & dbcsr_scalar_type, & dbcsr_type USE dbcsr_kinds, ONLY: real_4, & real_8 #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads, omp_in_parallel IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_iterator_operations' INTEGER, PRIVATE, POINTER, SAVE :: common_int_pointer PUBLIC :: dbcsr_iterator_start, dbcsr_iterator_stop PUBLIC :: dbcsr_iterator_blocks_left, dbcsr_iterator_next_block INTERFACE dbcsr_iterator_next_block MODULE PROCEDURE iterator_next_block_index, & iterator_next_area_block MODULE PROCEDURE iterator_next_2d_block_d, & iterator_next_2d_block_s, & iterator_next_2d_block_c, & iterator_next_2d_block_z, & iterator_next_1d_block_d, & iterator_next_1d_block_s, & iterator_next_1d_block_c, & iterator_next_1d_block_z END INTERFACE LOGICAL, PARAMETER :: careful_mod = .FALSE. INTEGER, PARAMETER, PRIVATE :: rpslot_owner = 1 INTEGER, PARAMETER, PRIVATE :: rpslot_addblks = 2 INTEGER, PARAMETER, PRIVATE :: rpslot_addoffset = 3 INTEGER, PARAMETER, PRIVATE :: rpslot_oldblks = 4 INTEGER, PARAMETER, PRIVATE :: rpslot_oldoffset = 5 INTEGER, PARAMETER, PRIVATE :: rpslot_totaloffset = 6 INTEGER, PARAMETER, PRIVATE :: rpnslots = 6 LOGICAL, PARAMETER, PRIVATE :: detailed_timing = .FALSE. TYPE block_parameters LOGICAL :: tr = .FALSE. INTEGER :: logical_rows = -1, logical_cols = -1 INTEGER :: offset = -1, nze = -1 END TYPE block_parameters TYPE dgemm_join INTEGER :: p_a = -1, p_b = -1, p_c = -1 INTEGER :: last_k = -1, last_n = -1 TYPE(dbcsr_scalar_type) :: alpha = dbcsr_scalar_type(), beta = dbcsr_scalar_type() END TYPE dgemm_join CONTAINS ! ************************************************************************************************** ! Iterator functions ! ************************************************************************************************** SUBROUTINE dbcsr_iterator_start(iterator, matrix, shared, dynamic, & dynamic_byrows, contiguous_pointers, read_only) !! Sets up an iterator !! !! Contiguous pointers !! Contiguous pointers may incur reallocation penalties but enable quick !! passing of arrays to routines with unspecified interfaces (i.e., direct !! calls to BLACS or MPI). !! !! Threading !! The TYPE(dbcsr_iterator) variable should be thread-private. !! !! The iterator has several modes of operation when used with !! OpenMP. Two options can be set to influence the behavior. !! !! Threading: shared vs. non-shared !! The "shared" flag specifies that several threads will be !! iterating through the same matrix. !! - Sharing is the default when called from an active parallel !! region. In the shared mode no two threads will receive the !! same block; i.e., the work is split among the threads. !! - If each (or one) thread needs to iterator through all blocks !! then shared should be set to .FALSE.. (E.g., when called !! from an enclosing MASTER region or when each thread has its !! own matrix.) !! - It is safe to use an iterator in non-shared mode with only !! one thread. No thread synchronization constructs are used !! in this case) !! !! Threading in shared mode !! When in shared mode there are three possibilities to select !! how the blocks are distributed to the threads. !!

!!
Thread distribution
!!
The default is to use the thread distribution. The thread !! distribution statically maps rows to threads and should be !! used whenever retaining a consistent mapping among !! subsequent iterations is important.
!!
Dynamic scheduling
!!
If the dynamic flag is .TRUE., then blocks are given to !! threads dynamically. By default the assignment is grouped !! by rows (to minimize synchronization); however, if the !! dynamic_byrows flag is .FALSE. then every block is !! assigned dynamically.
TYPE(dbcsr_iterator), INTENT(OUT) :: iterator !! the iterator TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix LOGICAL, INTENT(IN), OPTIONAL :: shared, dynamic, dynamic_byrows, & contiguous_pointers, read_only !! The matrix is shared between several iterators. Default is .TRUE. !! Threads are given blocks regardless of the thread distribution; default is .FALSE. !! Threads are given blocks regardless of the thread distribution, but still grouped by rows; default is .FALSE. !! Whether returned pointers need to be contiguous; default is FALSE. !! User promises not to change returned data; default is FALSE CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iterator_start' INTEGER :: error_handle TYPE(dbcsr_distribution_obj) :: dist ! --------------------------------------------------------------------------- MARK_USED(dynamic) ! only used with OMP CALL timeset(routineN, error_handle) iterator%shared = .TRUE. !$ iterator%shared = omp_in_parallel() IF (PRESENT(shared)) iterator%shared = shared iterator%dynamic = .TRUE. !$ iterator%dynamic = .FALSE. !$ IF (PRESENT(dynamic)) iterator%dynamic = dynamic IF (PRESENT(dynamic_byrows)) THEN iterator%dynamic_byrows = dynamic_byrows IF (iterator%dynamic_byrows) iterator%dynamic = .TRUE. ELSE iterator%dynamic_byrows = iterator%dynamic !$ iterator%dynamic_byrows = iterator%dynamic END IF !$ IF (.NOT. iterator%shared) THEN !$ iterator%dynamic = .FALSE. !$ END IF dist = dbcsr_distribution(matrix) !$ IF (.NOT. dbcsr_distribution_has_threads(dist)) & !$ DBCSR_WARN("Thread distribution should be defined for OpenMP.") IF (.NOT. iterator%dynamic .AND. .NOT. dbcsr_distribution_has_threads(dist)) & DBCSR_ABORT("Thread distribution must be defined for non-dynamic iterator.") !$ IF (omp_in_parallel() .AND. omp_get_num_threads() /= dbcsr_distribution_num_threads(dist)) & !$ CALL dbcsr_abort(__LOCATION__, & !$ "Number of threads has changed from "// & !$ stringify(dbcsr_distribution_num_threads(dist))// & !$ " to "//stringify(omp_get_num_threads())//"!") !Synchronize the positions NULLIFY (iterator%common_pos) IF (iterator%dynamic) THEN ! All threads point into the master thread's data space ! (temporarily using the common_int_pointer variable). This is ! not the nicest OpenMP way of doing this but it is also not ! explicitly forbidden. ! !$OMP BARRIER !$OMP MASTER ALLOCATE (iterator%common_pos) common_int_pointer => iterator%common_pos common_int_pointer = 0 !$OMP FLUSH (common_int_pointer) !$OMP END MASTER !$OMP BARRIER IF (.NOT. ASSOCIATED(iterator%common_pos)) THEN iterator%common_pos => common_int_pointer END IF !$OMP BARRIER END IF ! IF (PRESENT(contiguous_pointers)) THEN iterator%contiguous_pointers = contiguous_pointers ELSE iterator%contiguous_pointers = .TRUE. END IF IF (PRESENT(read_only)) THEN iterator%read_only = read_only ELSE iterator%read_only = .FALSE. END IF iterator%row = 0 iterator%pos = 0 iterator%rbs => array_data(matrix%row_blk_size) iterator%cbs => array_data(matrix%col_blk_size) iterator%roff => array_data(matrix%row_blk_offset) iterator%coff => array_data(matrix%col_blk_offset) iterator%local_indexing = matrix%local_indexing !IF(iterator%local_indexing .AND. .NOT. iterator%dynamic) & ! DBCSR_ABORT("Locally-indexed matrices can only have a dynamic iterator.") IF (iterator%local_indexing .AND. .NOT. array_exists(matrix%local_rows)) & CALL dbcsr_abort(__LOCATION__, & "Local rows mapping array should exist when local indexing is used.") IF (iterator%local_indexing .AND. .NOT. array_exists(matrix%global_rows)) & CALL dbcsr_abort(__LOCATION__, & "Global rows mapping array should exist when local indexing is used.") iterator%global_rows => array_data(matrix%global_rows) iterator%local_rows => array_data(matrix%local_rows) iterator%transpose = .FALSE. !matrix%transpose iterator%nblks = matrix%nblks IF (iterator%transpose) THEN iterator%nblkrows_total = matrix%nblkcols_total ELSE iterator%nblkrows_total = matrix%nblkrows_total END IF iterator%row_p => matrix%row_p iterator%col_i => matrix%col_i iterator%blk_p => matrix%blk_p !$OMP CRITICAL (crit_data) iterator%data_area = matrix%data_area CALL dbcsr_data_hold(iterator%data_area) !$OMP END CRITICAL (crit_data) iterator%row_size = 0 IF (.NOT. iterator%dynamic) THEN iterator%tdist => array_data(dbcsr_distribution_thread_dist(dist)) ELSE NULLIFY (iterator%tdist) END IF !$ IF (iterator%dynamic) THEN !$OMP SINGLE !$ IF (iterator%dynamic_byrows) THEN !$ iterator%common_pos = omp_get_num_threads() !$ END IF !$OMP END SINGLE !$ CALL dbcsr_iterator_seek(iterator, omp_get_thread_num() + 1) !$ ELSE CALL dbcsr_iterator_seek(iterator, 1) !$ END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_iterator_start SUBROUTINE dbcsr_iterator_stop(iterator) !! Stops up an iterator TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iterator_stop' INTEGER :: error_handle ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) iterator%row = 0 iterator%pos = 0 NULLIFY (iterator%tdist) !$OMP CRITICAL (crit_data) CALL dbcsr_data_release(iterator%data_area) !$OMP END CRITICAL (crit_data) IF (iterator%dynamic) THEN !$OMP BARRIER !$OMP MASTER common_int_pointer => iterator%common_pos DEALLOCATE (common_int_pointer) !$OMP FLUSH (common_int_pointer) !$OMP END MASTER NULLIFY (iterator%common_pos) !$OMP BARRIER END IF IF (iterator%local_indexing) THEN NULLIFY (iterator%local_rows) NULLIFY (iterator%global_rows) END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_iterator_stop PURE SUBROUTINE find_first_valid_block(pos, maxpos, blk_p) !! Finds the first valid block, inclusive from the current position. !! If there is no valid block, pos is set to 0 INTEGER, INTENT(INOUT) :: pos !! input: current position; output: next valid position or 0 INTEGER, INTENT(IN) :: maxpos !! maximal allowed position INTEGER, DIMENSION(:), INTENT(IN) :: blk_p !! block pointers, used to check validity ! --------------------------------------------------------------------------- !IF (pos .LT. 1) pos = 1 DO WHILE (pos .LE. maxpos) IF (blk_p(pos) .EQ. 0) THEN pos = pos + 1 ELSE EXIT END IF END DO IF (pos .GT. maxpos) pos = 0 END SUBROUTINE find_first_valid_block PURE SUBROUTINE find_proper_row(pos, row, maxrows, row_p) !! Finds the row to which the current block belongs !! If there is no valid block, pos is set to 0 INTEGER, INTENT(IN) :: pos !! current position INTEGER, INTENT(INOUT) :: row !! input: current row; output: the row corresponding to the position INTEGER, INTENT(IN) :: maxrows !! maxmimum row INTEGER, DIMENSION(:), INTENT(IN) :: row_p !! row pointers ! --------------------------------------------------------------------------- IF (pos .GT. 0) THEN IF (row .LT. 1) THEN row = 1 ELSEIF (row .GT. maxrows) THEN row = maxrows END IF DO WHILE (row_p(row + 1) .LT. pos) row = row + 1 IF (row .GT. maxrows) THEN row = 0 EXIT END IF END DO ELSE row = 0 END IF END SUBROUTINE find_proper_row PURE SUBROUTINE find_proper_position(pos, row, maxpos, maxrows, & blk_p, row_p, tdist, tid, local2global) !! Finds the next proper position accounting for threads !! First time: pos and row are set to 0. !! If there is no valid block, pos is set to 0 INTEGER, INTENT(INOUT) :: pos, row !! current position and updated position !! input: current row; output: the row corresponding to the next proper position INTEGER, INTENT(IN) :: maxpos, maxrows !! maximum allowable position !! maxmimum row INTEGER, DIMENSION(:), INTENT(IN) :: blk_p, row_p !! block pointercs !! row pointers INTEGER, DIMENSION(1:maxrows), INTENT(IN), & OPTIONAL :: tdist !! thread distribution INTEGER, INTENT(IN), OPTIONAL :: tid !! my thread number INTEGER, DIMENSION(1:*), INTENT(IN), OPTIONAL :: local2global LOGICAL :: local, row_inrange, row_ok ! --------------------------------------------------------------------------- MARK_USED(tdist) ! only used with OMP MARK_USED(tid) ! only used with OMP local = PRESENT(local2global) IF (maxpos .GE. 1) THEN !IF (pos.EQ.0) pos = 1 CALL find_first_valid_block(pos, maxpos, blk_p) CALL find_proper_row(pos, row, maxrows, row_p) row_inrange = row .NE. 0 .AND. row .LE. maxrows row_ok = row_inrange !$ IF (present(tdist) .AND. PRESENT(tid) .AND. row_inrange) THEN !$ IF (.NOT. local) THEN !$ row_ok = tdist(row) .EQ. tid !$ ELSE !$ row_ok = tdist(local2global(row)) .EQ. tid !$ END IF !$ END IF DO WHILE (row_inrange .AND. .NOT. row_ok) row = row + 1 pos = row_p(row) + 1 IF (row .GT. maxrows) THEN row = 0 EXIT END IF CALL find_first_valid_block(pos, maxpos, blk_p) CALL find_proper_row(pos, row, maxrows, row_p) row_inrange = row .NE. 0 row_ok = row_inrange !$ IF (present(tdist) .AND. PRESENT(tid) .AND. row_inrange) THEN !$ IF (.NOT. local) THEN !$ row_ok = tdist(row) .EQ. tid !$ ELSE !$ row_ok = tdist(local2global(row)) .EQ. tid !$ END IF !$ END IF END DO IF (row .EQ. 0) pos = 0 ELSE pos = 0 row = 0 END IF END SUBROUTINE find_proper_position SUBROUTINE iterator_advance(iterator) !! Advances to the next block TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER :: ithread, my_old_row, p LOGICAL :: advance, jumped_row ! --------------------------------------------------------------------------- ithread = 0 !$ ithread = omp_get_thread_num() IF (iterator%dynamic .AND. iterator%shared) THEN IF (iterator%dynamic_byrows) THEN ! In this case common_row holds the last assigned row. ! ! The idea is to advance in this thread's row. If it gets bumped ! into the next row, then we have to find the correct one. advance = .TRUE. DO WHILE (advance) iterator%pos = iterator%pos + 1 my_old_row = iterator%row CALL find_proper_position_caller(iterator) jumped_row = iterator%row .GT. my_old_row advance = jumped_row IF (jumped_row) THEN !$OMP CRITICAL (crit_common_pos) ! Set the common_pos to the next available row. iterator%common_pos = MAX(iterator%row, iterator%common_pos + 1) iterator%row = iterator%common_pos !$OMP END CRITICAL (crit_common_pos) IF (iterator%row .GT. iterator%nblkrows_total) THEN iterator%pos = 0 iterator%row = 0 advance = .FALSE. ELSE ! To be incremented in the next loop. IF (.NOT. iterator%local_indexing) THEN iterator%pos = iterator%row_p(iterator%row) ELSE iterator%pos = iterator%row_p(iterator%global_rows(iterator%row)) END IF END IF END IF END DO ELSE ! In this case common_pos holds the last-assigned block. ! !$OMP CRITICAL (crit_common_pos) iterator%common_pos = iterator%common_pos + 1 iterator%pos = iterator%common_pos CALL find_proper_position_caller(iterator) p = iterator%pos iterator%common_pos = MAX(iterator%common_pos, p) !$OMP END CRITICAL (crit_common_pos) END IF ELSEIF (iterator%shared) THEN iterator%pos = iterator%pos + 1 ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() CALL find_proper_position_caller(iterator, use_ithread=ithread) ELSE iterator%pos = iterator%pos + 1 CALL find_proper_position_caller(iterator) END IF END SUBROUTINE iterator_advance SUBROUTINE find_proper_position_caller(iterator, use_ithread) TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator INTEGER, INTENT(in), OPTIONAL :: use_ithread INTEGER :: post_pos, post_row, pre_pos, pre_row, r pre_row = iterator%row pre_pos = iterator%pos IF (.NOT. iterator%local_indexing) THEN IF (PRESENT(use_ithread)) THEN CALL find_proper_position(iterator%pos, & iterator%row, iterator%nblks, iterator%nblkrows_total, & iterator%blk_p, iterator%row_p, & tdist=iterator%tdist, tid=use_ithread) ELSE CALL find_proper_position(iterator%pos, & iterator%row, iterator%nblks, iterator%nblkrows_total, & iterator%blk_p, iterator%row_p) END IF ELSE IF (iterator%row .GT. 0) THEN r = iterator%global_rows(iterator%row) ELSE r = 0 END IF IF (PRESENT(use_ithread)) THEN CALL find_proper_position(iterator%pos, & r, iterator%nblks, SIZE(iterator%local_rows), & iterator%blk_p, iterator%row_p, & local2global=iterator%local_rows, & tdist=iterator%tdist, tid=use_ithread) ELSE CALL find_proper_position(iterator%pos, & r, iterator%nblks, SIZE(iterator%local_rows), & iterator%blk_p, iterator%row_p, & local2global=iterator%local_rows) END IF IF (r .GT. 0) THEN iterator%row = iterator%local_rows(r) ELSE iterator%row = 0 END IF END IF post_row = iterator%row post_pos = iterator%pos END SUBROUTINE find_proper_position_caller PURE SUBROUTINE update_row_info(iterator) !! Updates the row info stored in the iterator !! @note Added to handle the complexity introduced with the transpose TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator IF (iterator%row .GT. 0) THEN IF (iterator%transpose) THEN iterator%row_size = iterator%cbs(iterator%row) iterator%row_offset = iterator%coff(iterator%row) ELSE iterator%row_size = iterator%rbs(iterator%row) iterator%row_offset = iterator%roff(iterator%row) END IF END IF END SUBROUTINE update_row_info SUBROUTINE dbcsr_iterator_seek(iterator, row) !! Places the iterator to the desired row. TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(in) :: row !! seek to this row CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iterator_seek' INTEGER :: error_handle ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (iterator%nblks .GT. 0 .AND. row .LE. iterator%nblkrows_total) THEN iterator%row = row ! This line is replaced because iterator_advance increments the block ! number !iterator%pos = iterator%row_p(row)+1 iterator%pos = iterator%row_p(row) ! +1-1 CALL iterator_advance(iterator) CALL update_row_info(iterator) ELSE iterator%row = 0 iterator%pos = 0 END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_iterator_seek SUBROUTINE iterator_next_block_index(iterator, row, column, blk, & transposed, blk_p, row_size, col_size, row_offset, col_offset) !! Gets the index information of the next block, no data. TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(OUT) :: row, column, blk !! row of the data block !! column of the data block !! block number LOGICAL, INTENT(OUT), OPTIONAL :: transposed !! whether block is transposed INTEGER, INTENT(OUT), OPTIONAL :: blk_p, row_size, col_size, row_offset, & col_offset !! index into block data array !! logical row size of block !! logical column size of block !! logical row offset of block !! logical column offset of block CHARACTER(len=*), PARAMETER :: routineN = 'iterator_next_block_index' INTEGER :: bp, error_handle ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) IF (iterator%pos .LE. iterator%nblks & .AND. iterator%pos .NE. 0) THEN row = iterator%row column = iterator%col_i(iterator%pos) IF (iterator%transpose) CALL swap(row, column) blk = iterator%pos IF (PRESENT(row_size)) row_size = iterator%row_size IF (PRESENT(col_size)) col_size = iterator%cbs(column) IF (PRESENT(row_offset)) row_offset = iterator%row_offset IF (PRESENT(col_offset)) col_offset = iterator%coff(column) IF (PRESENT(blk_p) .OR. PRESENT(transposed)) THEN bp = iterator%blk_p(iterator%pos) IF (PRESENT(blk_p)) blk_p = bp IF (PRESENT(transposed)) transposed = bp .LT. 0 END IF CALL iterator_advance(iterator) CALL update_row_info(iterator) ELSE row = 0 column = 0 END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE iterator_next_block_index SUBROUTINE iterator_next_area_block(iterator, row, column, block, & transposed, block_number, row_size, col_size, row_offset, col_offset) !! Gets the next data block encapsulated in an object. TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(OUT) :: row, column !! row of the data block !! column of the data block TYPE(dbcsr_data_obj), INTENT(INOUT) :: block !! encapsulated data LOGICAL, INTENT(OUT) :: transposed !! whether the block data is transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, col_size, & row_offset, col_offset !! block number !! logical row size of block !! logical column size of block !! logical row offset of block !! logical column offset of block CHARACTER(len=*), PARAMETER :: routineN = 'iterator_next_area_block' INTEGER :: blk_p, block_col_size, block_row_size, & bp, csize, error_handle, nze, rsize ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, error_handle) IF (iterator%pos .LE. iterator%nblks & .AND. iterator%pos .NE. 0) THEN row = iterator%row column = iterator%col_i(iterator%pos) IF (iterator%transpose) CALL swap(row, column) blk_p = iterator%blk_p(iterator%pos) transposed = blk_p .LT. 0 bp = ABS(blk_p) rsize = iterator%row_size csize = iterator%cbs(column) block_row_size = rsize block_col_size = csize nze = rsize*csize IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize IF (PRESENT(row_offset)) row_offset = iterator%row_offset IF (PRESENT(col_offset)) col_offset = iterator%coff(column) ! Redirect the encapsulated pointer to the correct pointer here. IF (transposed) CALL swap(rsize, csize) CALL dbcsr_data_set_pointer(block, rsize, csize, iterator%data_area, & source_lb=bp) IF (PRESENT(block_number)) block_number = iterator%pos ! Move to the next non-deleted position. CALL iterator_advance(iterator) CALL update_row_info(iterator) ELSE row = 0 column = 0 IF (PRESENT(block_number)) block_number = 0 END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE iterator_next_area_block PURE FUNCTION dbcsr_iterator_blocks_left(iterator) RESULT(blocks_left) !! Returns whether there any blocks left in the iterator. TYPE(dbcsr_iterator), INTENT(IN) :: iterator !! the iterator LOGICAL :: blocks_left blocks_left = iterator%pos .NE. 0 END FUNCTION dbcsr_iterator_blocks_left #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE iterator_next_1d_block_${nametype1}$ (iterator, row, column, block, & transposed, block_number, row_size, col_size, row_offset, col_offset) !! Gets the next data block, single/double precision real/complex TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(OUT) :: row, column !! row of the data block !! column of the data block ${type1}$, DIMENSION(:), POINTER :: block !! pointer to the data block LOGICAL, INTENT(OUT) :: transposed !! whether the block data is transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number !! block number INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size, & row_offset, col_offset !! logical row size of block !! logical column size of block INTEGER :: blk_p, bp, csize, nze, rsize ! --------------------------------------------------------------------------- ! If we're pointing to a valid block, return that block. IF (iterator%pos .LE. iterator%nblks & .AND. iterator%pos .NE. 0) THEN row = iterator%row column = iterator%col_i(iterator%pos) IF (iterator%transpose) CALL swap(row, column) blk_p = iterator%blk_p(iterator%pos) transposed = blk_p .LT. 0 bp = ABS(blk_p) rsize = iterator%row_size csize = iterator%cbs(column) nze = rsize*csize IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize IF (PRESENT(row_offset)) row_offset = iterator%row_offset IF (PRESENT(col_offset)) col_offset = iterator%coff(column) CALL dbcsr_get_data(iterator%data_area, block, & lb=bp, ub=bp + nze - 1) IF (PRESENT(block_number)) block_number = iterator%pos ! Move to the next non-deleted position. CALL iterator_advance(iterator) CALL update_row_info(iterator) ELSE row = 0 column = 0 NULLIFY (block) IF (PRESENT(block_number)) block_number = 0 END IF END SUBROUTINE iterator_next_1d_block_${nametype1}$ SUBROUTINE iterator_next_2d_block_${nametype1}$ (iterator, row, column, & block, transposed, & block_number, row_size, col_size, row_offset, col_offset) !! Gets the next data block, single/double precision real/complex TYPE(dbcsr_iterator), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(OUT) :: row, column !! row of the data block !! column of the data block ${type1}$, DIMENSION(:, :), & POINTER :: block !! pointer to the data block LOGICAL, INTENT(OUT) :: transposed !! whether the block data is transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number !! block number INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size, row_offset, col_offset !! logical row size of block !! logical column size of block CHARACTER(len=*), PARAMETER :: routineN = 'iterator_next_2d_block_${nametype1}$' INTEGER :: blk_p, bp, csize, nze, rsize, & block_row_size, block_col_size ${type1}$, DIMENSION(:), POINTER :: lin_blk_p INTEGER :: error_handle ! --------------------------------------------------------------------------- ! If we're pointing to a valid block, return that block. IF (careful_mod) CALL timeset(routineN, error_handle) IF (iterator%pos .LE. iterator%nblks & .AND. iterator%pos .NE. 0) THEN row = iterator%row column = iterator%col_i(iterator%pos) IF (iterator%transpose) CALL swap(row, column) blk_p = iterator%blk_p(iterator%pos) transposed = blk_p .LT. 0 bp = ABS(blk_p) rsize = iterator%row_size csize = iterator%cbs(column) block_row_size = rsize block_col_size = csize IF (PRESENT(row_size)) row_size = rsize IF (PRESENT(col_size)) col_size = csize IF (PRESENT(row_offset)) row_offset = iterator%row_offset IF (PRESENT(col_offset)) col_offset = iterator%coff(column) nze = rsize*csize IF (transposed) CALL swap(rsize, csize) CALL dbcsr_get_data(iterator%data_area, lin_blk_p, & lb=bp, ub=bp + nze - 1) CALL pointer_rank_remap2(block, rsize, csize, lin_blk_p) IF (PRESENT(block_number)) block_number = iterator%pos ! Move to the next non-deleted position. CALL iterator_advance(iterator) CALL update_row_info(iterator) ELSE row = 0 column = 0 NULLIFY (block) IF (PRESENT(block_number)) block_number = 0 END IF IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE iterator_next_2d_block_${nametype1}$ #:endfor END MODULE dbcsr_iterator_operations dbcsr-2.8.0/src/cmake/000077500000000000000000000000001472627742600145065ustar00rootroot00000000000000dbcsr-2.8.0/src/cmake/DBCSRConfig.cmake.in000066400000000000000000000013661472627742600201060ustar00rootroot00000000000000@PACKAGE_INIT@ include(CMakeFindDependencyMacro) # the following should only be needed when building statically if (@USE_MPI@) find_dependency(MPI) endif () if (@USE_OPENMP@) find_dependency(OpenMP) endif () if ("@USE_ACCEL@" MATCHES "cuda") enable_language(CUDA) find_dependency(CUDAToolkit) endif () if ("@USE_ACCEL@" MATCHES "hip") enable_language(HIP) find_dependency(hip) find_dependency(hipblas) endif () if (("@USE_SMM@" MATCHES "libxsmm") OR ("@USE_ACCEL@" MATCHES "opencl")) find_package(PkgConfig) pkg_check_modules(LIBXSMM IMPORTED_TARGET GLOBAL libxsmmf) if (@USE_OPENMP@) pkg_check_modules(LIBXSMMEXT IMPORTED_TARGET GLOBAL libxsmmext) endif () endif () include("${CMAKE_CURRENT_LIST_DIR}/DBCSRTargets.cmake") dbcsr-2.8.0/src/core/000077500000000000000000000000001472627742600143565ustar00rootroot00000000000000dbcsr-2.8.0/src/core/PACKAGE000066400000000000000000000002671472627742600153410ustar00rootroot00000000000000{ "description": "Core DBCSR matrix datastructure", "archive": "libdbcsr", "requires": ["../acc", "../acc/cuda", "../acc/hip", "../mpi", "../base", "../data", "../mm", "../utils"], } dbcsr-2.8.0/src/core/dbcsr_array_types.F000066400000000000000000000166301472627742600202120ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_array_types !! Array objects with reference counting. #include "base/dbcsr_base_uses.f90" #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) USE libxsmm, ONLY: libxsmm_diff # define PURE_ARRAY_EQUALITY #else # define PURE_ARRAY_EQUALITY PURE #endif IMPLICIT NONE PRIVATE PUBLIC :: array_i1d_obj PUBLIC :: array_new, & array_hold, & array_release, & array_nullify, & array_exists PUBLIC :: array_data, & array_size, & array_equality PUBLIC :: array_get INTERFACE array_new MODULE PROCEDURE array_new_i1d, array_new_i1d_lb END INTERFACE INTERFACE array_hold MODULE PROCEDURE array_hold_i1d END INTERFACE INTERFACE array_release MODULE PROCEDURE array_release_i1d END INTERFACE INTERFACE array_nullify MODULE PROCEDURE array_nullify_i1d END INTERFACE INTERFACE array_exists MODULE PROCEDURE array_exists_i1d END INTERFACE INTERFACE array_data MODULE PROCEDURE array_data_i1d END INTERFACE INTERFACE array_size MODULE PROCEDURE array_size_i1d END INTERFACE INTERFACE array_equality MODULE PROCEDURE array_equality_i1 MODULE PROCEDURE array_equality_i1d END INTERFACE INTERFACE array_get MODULE PROCEDURE array_get_i1d MODULE PROCEDURE array_get_i1 END INTERFACE TYPE array_i1d_type INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: DATA => Null() INTEGER :: refcount = 0 END TYPE array_i1d_type TYPE array_i1d_obj TYPE(array_i1d_type), POINTER :: low => Null() END TYPE array_i1d_obj CONTAINS SUBROUTINE array_new_i1d(array, DATA, gift) TYPE(array_i1d_obj), INTENT(OUT) :: array INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: DATA LOGICAL, INTENT(IN), OPTIONAL :: gift INTEGER :: lb, ub LOGICAL :: g ALLOCATE (array%low) array%low%refcount = 1 g = .FALSE. IF (PRESENT(gift)) g = gift IF (g) THEN array%low%data => DATA NULLIFY (DATA) ELSE lb = LBOUND(DATA, 1) ub = UBOUND(DATA, 1) ALLOCATE (array%low%data(lb:ub)) array%low%data(:) = DATA(:) END IF END SUBROUTINE array_new_i1d SUBROUTINE array_new_i1d_lb(array, DATA, lb) TYPE(array_i1d_obj), INTENT(OUT) :: array INTEGER, DIMENSION(:), INTENT(IN) :: DATA INTEGER, INTENT(IN) :: lb INTEGER :: ub ALLOCATE (array%low) array%low%refcount = 1 ub = lb + SIZE(DATA) - 1 ALLOCATE (array%low%data(lb:ub)) array%low%data(:) = DATA(:) END SUBROUTINE array_new_i1d_lb SUBROUTINE array_hold_i1d(array) TYPE(array_i1d_obj), INTENT(INOUT) :: array !$OMP ATOMIC array%low%refcount = array%low%refcount + 1 END SUBROUTINE array_hold_i1d SUBROUTINE array_release_i1d(array) TYPE(array_i1d_obj), INTENT(INOUT) :: array IF (ASSOCIATED(array%low)) THEN array%low%refcount = array%low%refcount - 1 IF (array%low%refcount .EQ. 0) THEN DEALLOCATE (array%low%data) DEALLOCATE (array%low) END IF END IF END SUBROUTINE array_release_i1d PURE SUBROUTINE array_nullify_i1d(array) TYPE(array_i1d_obj), INTENT(INOUT) :: array NULLIFY (array%low) END SUBROUTINE array_nullify_i1d PURE FUNCTION array_exists_i1d(array) RESULT(array_exists) TYPE(array_i1d_obj), INTENT(IN) :: array LOGICAL :: array_exists array_exists = ASSOCIATED(array%low) IF (array_exists) array_exists = array%low%refcount .GT. 0 END FUNCTION array_exists_i1d FUNCTION array_data_i1d(array) RESULT(DATA) TYPE(array_i1d_obj), INTENT(IN) :: array INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: DATA IF (ASSOCIATED(array%low)) THEN DATA => array%low%data ELSE NULLIFY (DATA) END IF END FUNCTION array_data_i1d PURE FUNCTION array_size_i1d(array) RESULT(the_size) TYPE(array_i1d_obj), INTENT(IN) :: array INTEGER :: the_size IF (ASSOCIATED(array%low)) THEN the_size = SIZE(array%low%data) ELSE the_size = 0 END IF END FUNCTION array_size_i1d PURE_ARRAY_EQUALITY FUNCTION array_equality_i1(array1, array2) RESULT(are_equal) INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: array1, array2 LOGICAL :: are_equal are_equal = .FALSE. IF (ASSOCIATED(array1) .AND. ASSOCIATED(array2)) THEN #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) are_equal = .NOT. libxsmm_diff(array1, array2) #else IF (SIZE(array1) .NE. SIZE(array2)) RETURN are_equal = ALL(array1 .EQ. array2) #endif END IF END FUNCTION array_equality_i1 PURE_ARRAY_EQUALITY FUNCTION array_equality_i1d(array1, array2) RESULT(are_equal) TYPE(array_i1d_obj), INTENT(IN) :: array1, array2 LOGICAL :: are_equal are_equal = .FALSE. IF (ASSOCIATED(array1%low) .AND. ASSOCIATED(array2%low)) THEN #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) are_equal = .NOT. libxsmm_diff(array1%low%data, array2%low%data) #else IF (SIZE(array1%low%data) .NE. SIZE(array2%low%data)) RETURN are_equal = ALL(array1%low%data .EQ. array2%low%data) #endif END IF END FUNCTION array_equality_i1d PURE FUNCTION array_get_i1d(array, index1) RESULT(value) TYPE(array_i1d_obj), INTENT(IN) :: array INTEGER, INTENT(IN) :: index1 INTEGER :: value value = array%low%data(index1) END FUNCTION array_get_i1d PURE FUNCTION array_get_i1(array, index1) RESULT(value) INTEGER, DIMENSION(:), INTENT(IN), POINTER :: array INTEGER, INTENT(IN) :: index1 INTEGER :: value value = array(index1) END FUNCTION array_get_i1 END MODULE dbcsr_array_types dbcsr-2.8.0/src/core/dbcsr_config.F000066400000000000000000000721621472627742600171170ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_config !! Configuration options for DBCSR USE dbcsr_acc_device, ONLY: dbcsr_acc_get_ndevices USE dbcsr_kinds, ONLY: default_string_length, & dp USE dbcsr_kinds, ONLY: real_8 USE dbcsr_mpiwrap, ONLY: mp_environ, mp_comm_world USE dbcsr_string_utilities, ONLY: uppercase, str2int #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_num_threads, omp_get_max_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_config' REAL(KIND=dp), PARAMETER :: default_resize_factor = 1.2_dp INTEGER, PARAMETER :: max_paramter_name_len = 100 INTEGER, PARAMETER :: max_paramter_value_len = 100 ! Possible drivers to use for matrix multiplications INTEGER, PARAMETER :: mm_driver_auto = 0 INTEGER, PARAMETER :: mm_driver_matmul = 1 INTEGER, PARAMETER :: mm_driver_blas = 2 INTEGER, PARAMETER :: mm_driver_smm = 3 INTEGER, PARAMETER :: mm_driver_xsmm = 4 CHARACTER(len=*), PARAMETER :: mm_name_auto = "AUTO", & mm_name_blas = "BLAS", & mm_name_matmul = "MATMUL", & mm_name_smm = "SMM", & mm_name_xsmm = "XSMM" #if defined (__HAS_smm_dnn) LOGICAL, PARAMETER :: has_smm = .TRUE. #else LOGICAL, PARAMETER :: has_smm = .FALSE. #endif #if defined(__HAS_smm_vec) LOGICAL, PARAMETER :: has_smm_vec = .TRUE. #else LOGICAL, PARAMETER :: has_smm_vec = .FALSE. #endif #if defined(__LIBXSMM) LOGICAL, PARAMETER :: has_xsmm = .TRUE. #else LOGICAL, PARAMETER :: has_xsmm = .FALSE. #endif #if defined (__DBCSR_ACC) LOGICAL, PARAMETER :: has_acc = .TRUE. #else LOGICAL, PARAMETER :: has_acc = .FALSE. #endif #if defined (__parallel) LOGICAL, PARAMETER :: has_MPI = .TRUE. #else LOGICAL, PARAMETER :: has_MPI = .FALSE. #endif INTEGER, PARAMETER :: mm_stack_default_size_cpu = 1000 INTEGER, PARAMETER :: mm_stack_default_size_gpu = 30000 #if defined(__HAS_smm_vec) || defined (__DBCSR_ACC) INTEGER, PARAMETER :: mm_stack_default_size = mm_stack_default_size_gpu #else INTEGER, PARAMETER :: mm_stack_default_size = mm_stack_default_size_cpu #endif LOGICAL, PARAMETER :: mm_dense_default_cpu = .TRUE. LOGICAL, PARAMETER :: mm_dense_default_gpu = .FALSE. #if defined (__DBCSR_ACC) LOGICAL, PARAMETER :: mm_dense_default = mm_dense_default_gpu #else LOGICAL, PARAMETER :: mm_dense_default = mm_dense_default_cpu #endif #if defined(__LIBXSMM) INTEGER, PARAMETER :: mm_default_driver = mm_driver_xsmm #elif defined (__HAS_smm_dnn) INTEGER, PARAMETER :: mm_default_driver = mm_driver_smm #else INTEGER, PARAMETER :: mm_default_driver = mm_driver_blas ! always available #endif TYPE, ABSTRACT :: CONF_PAR CHARACTER :: source = 'D' ! Possible values are: D=Default, E=Environment, U=User code CHARACTER(len=max_paramter_name_len) :: name = "" CONTAINS PROCEDURE, NON_OVERRIDABLE :: env_value => conf_par_env_value PROCEDURE, NON_OVERRIDABLE :: print_source END TYPE CONF_PAR TYPE, EXTENDS(CONF_PAR) :: CONF_PAR_INT INTEGER :: val = -1, defval = -1 LOGICAL :: ensure_positive = .TRUE. CONTAINS PROCEDURE :: set => set_conf_par_int END TYPE CONF_PAR_INT TYPE, EXTENDS(CONF_PAR) :: CONF_PAR_MM_DRIVER INTEGER :: val = -1, defval = -1 CONTAINS PROCEDURE :: set => set_conf_par_mm_driver END TYPE CONF_PAR_MM_DRIVER TYPE, EXTENDS(CONF_PAR) :: CONF_PAR_LOGICAL LOGICAL :: val = .FALSE., defval = .FALSE. CONTAINS PROCEDURE :: set => set_conf_par_logical END TYPE CONF_PAR_LOGICAL TYPE, EXTENDS(CONF_PAR) :: CONF_PAR_REAL REAL(KIND=real_8) :: val = -1, defval = -1 CONTAINS PROCEDURE :: set => set_conf_par_real END TYPE CONF_PAR_REAL ! Convenient macro to define a configuration parameter #define SET_PARAMETER_DEFAULT(parameter_name, parameter_type, default_val) \ TYPE(parameter_type) :: parameter_name = parameter_type(name="parameter_name", val=default_val, defval=default_val) TYPE dbcsr_config_type TYPE(CONF_PAR_MM_DRIVER) :: MM_DRIVER = & CONF_PAR_MM_DRIVER(name="MM_DRIVER", val=mm_default_driver, defval=mm_default_driver) TYPE(CONF_PAR_INT) :: MM_STACK_SIZE = & CONF_PAR_INT(name="MM_STACK_SIZE", val=mm_stack_default_size, defval=mm_stack_default_size) SET_PARAMETER_DEFAULT(AVG_ELEMENTS_IMAGES, CONF_PAR_INT, 0) SET_PARAMETER_DEFAULT(NUM_MULT_IMAGES, CONF_PAR_INT, 1) SET_PARAMETER_DEFAULT(N_STACKS, CONF_PAR_INT, 3) SET_PARAMETER_DEFAULT(USE_MPI_RMA, CONF_PAR_LOGICAL, .FALSE.) SET_PARAMETER_DEFAULT(NUM_LAYERS_3D, CONF_PAR_INT, 1) SET_PARAMETER_DEFAULT(USE_COMM_THREAD, CONF_PAR_LOGICAL, .TRUE.) SET_PARAMETER_DEFAULT(COMM_THREAD_LOAD, CONF_PAR_INT, 100) SET_PARAMETER_DEFAULT(MM_DENSE, CONF_PAR_LOGICAL, mm_dense_default) SET_PARAMETER_DEFAULT(MULTREC_LIMIT, CONF_PAR_INT, 512) SET_PARAMETER_DEFAULT(RUN_ON_GPU, CONF_PAR_LOGICAL, .TRUE.) SET_PARAMETER_DEFAULT(ACCDRV_THREAD_BUFFERS, CONF_PAR_INT, 8) TYPE(CONF_PAR_LOGICAL) :: ACCDRV_AVOID_AFTER_BUSY = & CONF_PAR_LOGICAL(name="ACCDRV_AVOID_AFTER_BUSY", val=.FALSE., defval=.FALSE.) SET_PARAMETER_DEFAULT(ACCDRV_MIN_FLOP_PROCESS, CONF_PAR_INT, 0) SET_PARAMETER_DEFAULT(ACCDRV_STACK_SORT, CONF_PAR_LOGICAL, .TRUE.) SET_PARAMETER_DEFAULT(ACCDRV_MIN_FLOP_SORT, CONF_PAR_INT, 4000) TYPE(CONF_PAR_LOGICAL) :: ACCDRV_DO_INHOMOGENOUS = & CONF_PAR_LOGICAL(name="ACCDRV_DO_INHOMOGENOUS", val=.TRUE., defval=.TRUE.) SET_PARAMETER_DEFAULT(ACCDRV_BINNING_NBINS, CONF_PAR_INT, 4096) SET_PARAMETER_DEFAULT(ACCDRV_BINNING_BINSIZE, CONF_PAR_INT, 16) SET_PARAMETER_DEFAULT(USE_MEMPOOLS_CPU, CONF_PAR_LOGICAL, .FALSE.) SET_PARAMETER_DEFAULT(USE_MPI_ALLOCATOR, CONF_PAR_LOGICAL, .FALSE.) SET_PARAMETER_DEFAULT(TAS_SPLIT_FACTOR, CONF_PAR_REAL, 1.0_real_8) SET_PARAMETER_DEFAULT(USE_ACC_G2G, CONF_PAR_LOGICAL, .FALSE.) END TYPE dbcsr_config_type TYPE(dbcsr_config_type), PROTECTED, SAVE :: dbcsr_cfg = dbcsr_config_type() ! defaults ! Max dimension for any block dimension INTEGER, PARAMETER :: max_kernel_dim = 80 ! Accelerator active device, default to -1, i.e. no device INTEGER, PARAMETER :: default_accdrv_active_device_id = -1 INTEGER :: accdrv_active_device_id = default_accdrv_active_device_id PUBLIC :: dbcsr_cfg, has_MPI, has_acc, default_resize_factor PUBLIC :: mm_driver_blas, mm_driver_matmul, mm_driver_smm, mm_driver_xsmm, mm_driver_auto PUBLIC :: dbcsr_set_config, dbcsr_get_default_config, dbcsr_print_config PUBLIC :: max_kernel_dim PUBLIC :: get_accdrv_active_device_id, set_accdrv_active_device_id, reset_accdrv_active_device_id PUBLIC :: use_acc CONTAINS FUNCTION print_source(this) CLASS(CONF_PAR), INTENT(IN) :: this CHARACTER(len=3) :: print_source print_source = "("//this%source//")" END FUNCTION print_source FUNCTION conf_par_env_value(this, env_val) result(status) CLASS(CONF_PAR), INTENT(INOUT) :: this CLASS(*), INTENT(OUT) :: env_val LOGICAL :: status CHARACTER(len=max_paramter_name_len) :: string_val INTEGER :: stat ! Do nothing is already set via environment variable IF (this%source == 'E') THEN status = .TRUE. RETURN END IF ! Check environment variable, only if default is set IF (this%source == 'D') THEN CALL uppercase(this%name) CALL get_environment_variable("DBCSR_"//this%name, string_val, status=stat) IF (stat .NE. 0 .AND. stat .NE. 1) DBCSR_ABORT("Invalid environment value") IF (stat == 0) THEN this%source = 'E' SELECT TYPE (env_val) TYPE IS (CHARACTER(len=*)) env_val = string_val TYPE IS (INTEGER) call str2int(string_val, env_val, stat) IF (stat .NE. 0) & DBCSR_ABORT("Wrong environment variable reading. Expecting an integer value.") CLASS DEFAULT DBCSR_ABORT("Unrecognized type") END SELECT END IF END IF status = .FALSE. END FUNCTION CONF_PAR_ENV_VALUE SUBROUTINE set_conf_par_int(this, integer_val) CLASS(CONF_PAR_INT), INTENT(INOUT) :: this INTEGER, INTENT(IN), OPTIONAL :: integer_val INTEGER :: my_integer_val IF (this%env_value(my_integer_val)) RETURN ! Use User-code value IF (PRESENT(integer_val) .AND. this%source .NE. 'E') THEN my_integer_val = integer_val this%source = 'U' END IF IF (PRESENT(integer_val) .OR. this%source .EQ. 'E') THEN ! Set default if the number is negative IF (this%ensure_positive .AND. my_integer_val < 0) THEN this%val = this%defval this%source = 'D' ELSE this%val = my_integer_val END IF END IF END SUBROUTINE set_conf_par_int SUBROUTINE set_conf_par_mm_driver(this, mm_driver) CLASS(CONF_PAR_MM_DRIVER), INTENT(INOUT) :: this CHARACTER(len=*), INTENT(IN), OPTIONAL :: mm_driver CHARACTER(len=max_paramter_value_len) :: my_mm_driver IF (this%env_value(my_mm_driver)) RETURN ! Use User-code value IF (PRESENT(mm_driver) .AND. this%source .NE. 'E') THEN my_mm_driver = TRIM(mm_driver) this%source = 'U' END IF ! Check input value IF (PRESENT(mm_driver) .OR. this%source .EQ. 'E') THEN CALL uppercase(my_mm_driver) IF (my_mm_driver .EQ. mm_name_auto) THEN this%val = this%defval ELSE IF (my_mm_driver .EQ. mm_name_blas) THEN this%val = mm_driver_blas ! always available ELSE IF (my_mm_driver .EQ. mm_name_matmul) THEN this%val = mm_driver_matmul ! always available ELSE IF (my_mm_driver .EQ. mm_name_smm) THEN IF (.NOT. has_smm) DBCSR_ABORT("Support for libsmm not compiled in.") this%val = mm_driver_smm ELSE IF (my_mm_driver .EQ. mm_name_xsmm) THEN IF (.NOT. has_xsmm) DBCSR_ABORT("Support for libxsmm not compiled in.") this%val = mm_driver_xsmm ELSE DBCSR_ABORT("Unknown MM driver: "//TRIM(mm_driver)) END IF END IF END SUBROUTINE set_conf_par_mm_driver SUBROUTINE set_conf_par_logical(this, logical_val) CLASS(CONF_PAR_LOGICAL), INTENT(INOUT) :: this LOGICAL, INTENT(IN), OPTIONAL :: logical_val INTEGER :: my_integer_val IF (this%env_value(my_integer_val)) RETURN ! Use env value IF (this%source .EQ. 'E') THEN this%val = (my_integer_val .NE. 0) RETURN END IF ! Use User-code value IF (PRESENT(logical_val)) THEN this%val = logical_val this%source = 'U' END IF END SUBROUTINE set_conf_par_logical SUBROUTINE set_conf_par_real(this, real_val) CLASS(CONF_PAR_REAL), INTENT(INOUT) :: this REAL(KIND=real_8), INTENT(IN), OPTIONAL :: real_val IF (PRESENT(real_val)) THEN this%val = real_val this%source = 'U' END IF END SUBROUTINE set_conf_par_real SUBROUTINE dbcsr_set_config( & mm_driver, & use_mpi_allocator, & mm_stack_size, & avg_elements_images, & num_mult_images, & nstacks, & use_mpi_rma, & num_layers_3D, & use_comm_thread, & comm_thread_load, & mm_dense, & multrec_limit, & run_on_gpu, & accdrv_thread_buffers, & accdrv_avoid_after_busy, & accdrv_min_flop_process, & accdrv_stack_sort, & accdrv_min_flop_sort, & accdrv_do_inhomogenous, & accdrv_binning_nbins, & accdrv_binning_binsize, & use_mempools_cpu, & tas_split_factor, & use_acc_g2g) CHARACTER(len=*), INTENT(IN), OPTIONAL :: mm_driver LOGICAL, INTENT(IN), OPTIONAL :: use_mpi_allocator INTEGER, INTENT(IN), OPTIONAL :: avg_elements_images !! Maximum number of elements for each image INTEGER, INTENT(IN), OPTIONAL :: num_mult_images !! Multiplicative factor for number of virtual images INTEGER, INTENT(IN), OPTIONAL :: nstacks !! Number of stacks to use INTEGER, INTENT(IN), OPTIONAL :: mm_stack_size LOGICAL, INTENT(IN), OPTIONAL :: use_mpi_rma !! use_mpi_rma RMA algorithm INTEGER, INTENT(IN), OPTIONAL :: num_layers_3D !! num_layers_3D 3D layers LOGICAL, INTENT(IN), OPTIONAL :: use_comm_thread INTEGER, INTENT(IN), OPTIONAL :: comm_thread_load LOGICAL, INTENT(IN), OPTIONAL :: mm_dense LOGICAL, INTENT(IN), OPTIONAL :: run_on_gpu INTEGER, INTENT(IN), OPTIONAL :: multrec_limit, accdrv_thread_buffers LOGICAL, INTENT(IN), OPTIONAL :: accdrv_avoid_after_busy INTEGER, INTENT(IN), OPTIONAL :: accdrv_min_flop_process LOGICAL, INTENT(IN), OPTIONAL :: accdrv_stack_sort INTEGER, INTENT(IN), OPTIONAL :: accdrv_min_flop_sort LOGICAL, INTENT(IN), OPTIONAL :: accdrv_do_inhomogenous INTEGER, INTENT(IN), OPTIONAL :: accdrv_binning_nbins, & accdrv_binning_binsize LOGICAL, INTENT(IN), OPTIONAL :: use_mempools_cpu REAL(KIND=real_8), INTENT(IN), OPTIONAL :: tas_split_factor LOGICAL, INTENT(IN), OPTIONAL :: use_acc_g2g INTEGER, SAVE :: nthreads = 0 CALL dbcsr_cfg%use_mpi_allocator%set(use_mpi_allocator) CALL dbcsr_cfg%avg_elements_images%set(avg_elements_images) CALL dbcsr_cfg%num_mult_images%set(num_mult_images) CALL dbcsr_cfg%use_mpi_rma%set(use_mpi_rma) CALL dbcsr_cfg%num_layers_3D%set(num_layers_3D) CALL dbcsr_cfg%use_comm_thread%set(use_comm_thread) CALL dbcsr_cfg%multrec_limit%set(multrec_limit) CALL dbcsr_cfg%run_on_gpu%set(run_on_gpu) CALL dbcsr_cfg%accdrv_thread_buffers%set(accdrv_thread_buffers) CALL dbcsr_cfg%accdrv_avoid_after_busy%set(accdrv_avoid_after_busy) CALL dbcsr_cfg%accdrv_min_flop_process%set(accdrv_min_flop_process) CALL dbcsr_cfg%accdrv_stack_sort%set(accdrv_stack_sort) CALL dbcsr_cfg%accdrv_min_flop_sort%set(accdrv_min_flop_sort) CALL dbcsr_cfg%accdrv_do_inhomogenous%set(accdrv_do_inhomogenous) CALL dbcsr_cfg%accdrv_binning_nbins%set(accdrv_binning_nbins) CALL dbcsr_cfg%accdrv_binning_binsize%set(accdrv_binning_binsize) CALL dbcsr_cfg%use_mempools_cpu%set(use_mempools_cpu) CALL dbcsr_cfg%tas_split_factor%set(tas_split_factor) CALL dbcsr_cfg%use_acc_g2g%set(use_acc_g2g) IF (0 == nthreads) THEN nthreads = 1 !$ nthreads = OMP_GET_MAX_THREADS() END IF ! Change default values IF (dbcsr_cfg%use_mpi_rma%val) THEN dbcsr_cfg%comm_thread_load%defval = 100 ELSE dbcsr_cfg%comm_thread_load%defval = MAX(0, 90 - (30*nthreads)/8) END IF CALL dbcsr_cfg%comm_thread_load%set(comm_thread_load) CALL dbcsr_cfg%n_stacks%set(nstacks) CALL dbcsr_cfg%mm_driver%set(mm_driver) ! If ACC is turned-off, use the CPU defaults IF (.NOT. PRESENT(mm_stack_size) .AND. .NOT. dbcsr_cfg%run_on_gpu%val) THEN CALL dbcsr_cfg%mm_stack_size%set(mm_stack_default_size_cpu) ELSE CALL dbcsr_cfg%mm_stack_size%set(mm_stack_size) END IF IF (.NOT. PRESENT(mm_dense) .AND. .NOT. dbcsr_cfg%run_on_gpu%val) THEN CALL dbcsr_cfg%mm_dense%set(mm_dense_default_cpu) ELSE CALL dbcsr_cfg%mm_dense%set(mm_dense) END IF END SUBROUTINE dbcsr_set_config SUBROUTINE dbcsr_get_default_config( & use_mpi_allocator, & mm_stack_size, & avg_elements_images, & num_mult_images, & nstacks, & use_mpi_rma, & num_layers_3D, & use_comm_thread, & comm_thread_load, & mm_dense, & run_on_gpu, & multrec_limit, & accdrv_thread_buffers, & accdrv_avoid_after_busy, & accdrv_min_flop_process, & accdrv_stack_sort, & accdrv_min_flop_sort, & accdrv_do_inhomogenous, & accdrv_binning_nbins, & accdrv_binning_binsize, & use_mempools_cpu, & tas_split_factor, & use_acc_g2g) ! LOGICAL, INTENT(OUT), OPTIONAL :: use_mpi_allocator INTEGER, INTENT(OUT), OPTIONAL :: mm_stack_size, avg_elements_images, & num_mult_images, nstacks LOGICAL, INTENT(OUT), OPTIONAL :: use_mpi_rma INTEGER, INTENT(OUT), OPTIONAL :: num_layers_3D LOGICAL, INTENT(OUT), OPTIONAL :: use_comm_thread INTEGER, INTENT(OUT), OPTIONAL :: comm_thread_load LOGICAL, INTENT(OUT), OPTIONAL :: mm_dense, run_on_gpu INTEGER, INTENT(OUT), OPTIONAL :: multrec_limit, accdrv_thread_buffers LOGICAL, INTENT(OUT), OPTIONAL :: accdrv_avoid_after_busy INTEGER, INTENT(OUT), OPTIONAL :: accdrv_min_flop_process LOGICAL, INTENT(OUT), OPTIONAL :: accdrv_stack_sort INTEGER, INTENT(OUT), OPTIONAL :: accdrv_min_flop_sort LOGICAL, INTENT(OUT), OPTIONAL :: accdrv_do_inhomogenous INTEGER, INTENT(OUT), OPTIONAL :: accdrv_binning_nbins, & accdrv_binning_binsize LOGICAL, INTENT(OUT), OPTIONAL :: use_mempools_cpu REAL(KIND=real_8), INTENT(OUT), OPTIONAL :: tas_split_factor LOGICAL, INTENT(OUT), OPTIONAL :: use_acc_g2g IF (PRESENT(use_mpi_allocator)) use_mpi_allocator = dbcsr_cfg%use_mpi_allocator%defval IF (PRESENT(mm_stack_size)) mm_stack_size = dbcsr_cfg%mm_stack_size%defval IF (PRESENT(avg_elements_images)) avg_elements_images = dbcsr_cfg%avg_elements_images%defval IF (PRESENT(num_mult_images)) num_mult_images = dbcsr_cfg%num_mult_images%defval IF (PRESENT(use_mpi_rma)) use_mpi_rma = dbcsr_cfg%use_mpi_rma%defval IF (PRESENT(num_layers_3D)) num_layers_3D = dbcsr_cfg%num_layers_3D%defval IF (PRESENT(use_comm_thread)) use_comm_thread = dbcsr_cfg%use_comm_thread%defval IF (PRESENT(comm_thread_load)) comm_thread_load = dbcsr_cfg%comm_thread_load%defval IF (PRESENT(mm_dense)) mm_dense = dbcsr_cfg%mm_dense%defval IF (PRESENT(multrec_limit)) multrec_limit = dbcsr_cfg%multrec_limit%defval IF (PRESENT(run_on_gpu)) run_on_gpu = dbcsr_cfg%run_on_gpu%defval IF (PRESENT(accdrv_thread_buffers)) accdrv_thread_buffers = dbcsr_cfg%accdrv_thread_buffers%defval IF (PRESENT(accdrv_avoid_after_busy)) accdrv_avoid_after_busy = dbcsr_cfg%accdrv_avoid_after_busy%defval IF (PRESENT(accdrv_min_flop_process)) accdrv_min_flop_process = dbcsr_cfg%accdrv_min_flop_process%defval IF (PRESENT(accdrv_stack_sort)) accdrv_stack_sort = dbcsr_cfg%accdrv_stack_sort%defval IF (PRESENT(accdrv_min_flop_sort)) accdrv_min_flop_sort = dbcsr_cfg%accdrv_min_flop_sort%defval IF (PRESENT(accdrv_do_inhomogenous)) accdrv_do_inhomogenous = dbcsr_cfg%accdrv_do_inhomogenous%defval IF (PRESENT(accdrv_binning_nbins)) accdrv_binning_nbins = dbcsr_cfg%accdrv_binning_nbins%defval IF (PRESENT(accdrv_binning_binsize)) accdrv_binning_binsize = dbcsr_cfg%accdrv_binning_binsize%defval IF (PRESENT(use_mempools_cpu)) use_mempools_cpu = dbcsr_cfg%use_mempools_cpu%defval IF (PRESENT(nstacks)) nstacks = dbcsr_cfg%n_stacks%defval IF (PRESENT(tas_split_factor)) tas_split_factor = dbcsr_cfg%tas_split_factor%defval IF (PRESENT(use_acc_g2g)) use_acc_g2g = dbcsr_cfg%use_acc_g2g%defval END SUBROUTINE dbcsr_get_default_config SUBROUTINE dbcsr_print_config(unit_nr) !! Prints configuration for DBCSR INTEGER, INTENT(IN) :: unit_nr CHARACTER(len=default_string_length) :: mm_name IF (unit_nr <= 0) & RETURN SELECT CASE (dbcsr_cfg%mm_driver%val) CASE (mm_driver_blas); mm_name = mm_name_blas CASE (mm_driver_matmul); mm_name = mm_name_matmul CASE (mm_driver_smm); mm_name = mm_name_smm CASE (mm_driver_xsmm); mm_name = mm_name_xsmm CASE DEFAULT DBCSR_ABORT("Unknown MM driver") END SELECT WRITE (UNIT=unit_nr, FMT='(1X,A,T41,A40,A4)') & "DBCSR| CPU Multiplication driver", ADJUSTR(mm_name(1:40)), & dbcsr_cfg%mm_driver%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Multrec recursion limit", dbcsr_cfg%multrec_limit%val, & dbcsr_cfg%multrec_limit%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Multiplication stack size", dbcsr_cfg%mm_stack_size%val, & dbcsr_cfg%mm_stack_size%print_source() IF (dbcsr_cfg%avg_elements_images%val > 0) THEN WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Average elements for images", dbcsr_cfg%avg_elements_images%val, & dbcsr_cfg%avg_elements_images%print_source() ELSE WRITE (UNIT=unit_nr, FMT='(1X,A,T72,A,A4)') & "DBCSR| Maximum elements for images", "UNLIMITED", & dbcsr_cfg%avg_elements_images%print_source() END IF WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Multiplicative factor virtual images", dbcsr_cfg%num_mult_images%val, & dbcsr_cfg%num_mult_images%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| Use multiplication densification", dbcsr_cfg%mm_dense%val, & dbcsr_cfg%mm_dense%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Multiplication size stacks", dbcsr_cfg%n_stacks%val, & dbcsr_cfg%n_stacks%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| Use memory pool for CPU allocation", dbcsr_cfg%use_mempools_cpu%val, & dbcsr_cfg%use_mempools_cpu%print_source() IF (has_mpi) THEN IF (dbcsr_cfg%num_layers_3D%val < 2) THEN WRITE (UNIT=unit_nr, FMT='(1X,A,T75,A,A4)') & "DBCSR| Number of 3D layers", "SINGLE", & dbcsr_cfg%use_mempools_cpu%print_source() ELSE WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Number of 3D layers", dbcsr_cfg%num_layers_3D%val, & dbcsr_cfg%use_mempools_cpu%print_source() END IF WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| Use MPI memory allocation", dbcsr_cfg%use_mpi_allocator%val, & dbcsr_cfg%use_mpi_allocator%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| Use RMA algorithm", dbcsr_cfg%use_mpi_rma%val, & dbcsr_cfg%use_mpi_rma%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| Use Communication thread", dbcsr_cfg%use_comm_thread%val, & dbcsr_cfg%use_comm_thread%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| Communication thread load", dbcsr_cfg%comm_thread_load%val, & dbcsr_cfg%comm_thread_load%print_source() BLOCK INTEGER :: numnodes, mynode CALL mp_environ(numnodes, mynode, mp_comm_world) WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11)') & "DBCSR| MPI: My process id", mynode WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11)') & "DBCSR| MPI: Number of processes", numnodes END BLOCK END IF BLOCK INTEGER :: numthreads, numthreads_max numthreads = -1 numthreads_max = -1 !$OMP PARALLEL DEFAULT(NONE) SHARED(numthreads, numthreads_max) !$OMP MASTER !$ numthreads = omp_get_num_threads() !$ numthreads_max = omp_get_max_threads() !$OMP END MASTER !$OMP END PARALLEL IF (numthreads_max > 0) THEN WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11)') & "DBCSR| OMP: Current number of threads", numthreads WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11)') & "DBCSR| OMP: Max number of threads", numthreads_max ELSE WRITE (UNIT=unit_nr, FMT='(1X,A,T70,A11)') & "DBCSR| OMP: Current number of threads", "" WRITE (UNIT=unit_nr, FMT='(1X,A,T70,A11)') & "DBCSR| OMP: Max number of threads", "" END IF END BLOCK IF (has_acc) THEN WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11)') & "DBCSR| ACC: Number of devices/node", dbcsr_acc_get_ndevices() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| ACC: Number of stack-buffers per thread", dbcsr_cfg%accdrv_thread_buffers%val, & dbcsr_cfg%accdrv_thread_buffers%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| ACC: Avoid driver after busy ", dbcsr_cfg%accdrv_avoid_after_busy%val, & dbcsr_cfg%accdrv_avoid_after_busy%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| ACC: Process inhomogeneous stacks", dbcsr_cfg%accdrv_do_inhomogenous%val, & dbcsr_cfg%accdrv_do_inhomogenous%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| ACC: Min. flop for processing", dbcsr_cfg%accdrv_min_flop_process%val, & dbcsr_cfg%accdrv_min_flop_process%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| ACC: Use G2G algorithm", dbcsr_cfg%use_acc_g2g%val, & dbcsr_cfg%use_acc_g2g%print_source() IF (dbcsr_cfg%accdrv_stack_sort%val) THEN WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| ACC: Min. flop for sorting", dbcsr_cfg%accdrv_min_flop_sort%val, & dbcsr_cfg%accdrv_min_flop_sort%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| ACC: Number of binning bins", dbcsr_cfg%accdrv_binning_nbins%val, & dbcsr_cfg%accdrv_binning_nbins%print_source() WRITE (UNIT=unit_nr, FMT='(1X,A,T70,I11,A4)') & "DBCSR| ACC: Size of binning bins", dbcsr_cfg%accdrv_binning_binsize%val, & dbcsr_cfg%accdrv_binning_binsize%print_source() END IF WRITE (UNIT=unit_nr, FMT='(1X,A,T80,L1,A4)') & "DBCSR| ACC: GPU backend is enabled", dbcsr_cfg%run_on_gpu%val, dbcsr_cfg%run_on_gpu%print_source() END IF WRITE (UNIT=unit_nr, FMT='(1X,A,T74,ES7.1,A4)') & "DBCSR| Split modifier for TAS multiplication algorithm", dbcsr_cfg%tas_split_factor%val, & dbcsr_cfg%tas_split_factor%print_source() END SUBROUTINE dbcsr_print_config FUNCTION get_accdrv_active_device_id() INTEGER :: get_accdrv_active_device_id get_accdrv_active_device_id = accdrv_active_device_id END FUNCTION get_accdrv_active_device_id SUBROUTINE set_accdrv_active_device_id(in_accdrv_active_device_id) INTEGER, INTENT(IN) :: in_accdrv_active_device_id ! Abort if device already assigned IF (dbcsr_acc_get_ndevices() .GT. 0) THEN IF (accdrv_active_device_id .GE. 0) & DBCSR_ABORT("Accelerator device ID already set") IF (in_accdrv_active_device_id .LT. 0 .OR. in_accdrv_active_device_id .GE. dbcsr_acc_get_ndevices()) & DBCSR_ABORT("Invalid accelerator device ID") accdrv_active_device_id = in_accdrv_active_device_id END IF END SUBROUTINE set_accdrv_active_device_id SUBROUTINE reset_accdrv_active_device_id() accdrv_active_device_id = default_accdrv_active_device_id END SUBROUTINE reset_accdrv_active_device_id PURE FUNCTION use_acc() LOGICAL :: use_acc IF (has_acc .AND. dbcsr_cfg%run_on_gpu%val) THEN use_acc = .TRUE. ELSE use_acc = .FALSE. END IF END FUNCTION use_acc END MODULE dbcsr_config dbcsr-2.8.0/src/core/dbcsr_dict.F000066400000000000000000000364211472627742600165730ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_dict.fypp' MODULE dbcsr_dict !! A dictionary (also known as hashtable or hashmap). !! Internally the dictionary uses an array to holds its data. !! If this array reaches a load-factor of 75%, a new array with twice the !! size will be allocated and the items are then copied over. !! This ensures that the dictionary will perform operations in O(1). USE dbcsr_kinds, ONLY: ${uselist(usekinds)}$ USE dbcsr_timings_base_type, ONLY: ${uselist(usetimings)}$ #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_dict' PUBLIC :: dict_init, dict_items, dict_haskey, & dict_set, dict_get, dict_size, dict_destroy #:for keytype, valuetype in keyvalue_list PUBLIC :: dict_${keytype}$_${valuetype}$_type PUBLIC :: dict_${keytype}$_${valuetype}$_item_type #:endfor #:for keytype, valuetype, keytype_fort, valuetype_fort, key_assign, value_assign, isequal, default_key, default_value in inst_params !this is an internal type !Calculating hashes might be expensive, therefore they are stored !for use during change_capacity(). TYPE private_item_type_${keytype}$_${valuetype}$ PRIVATE ${keytype_fort}$ :: key ${key_assign}$${default_key}$ ${valuetype_fort}$ :: value ${value_assign}$${default_value}$ INTEGER(KIND=int_8) :: hash = -1_int_8 TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: next => Null() END TYPE private_item_type_${keytype}$_${valuetype}$ !this is an internal type TYPE private_item_p_type_${keytype}$_${valuetype}$ PRIVATE TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: p => Null() END TYPE private_item_p_type_${keytype}$_${valuetype}$ ! this is the public type, which holds a dictionary-instance TYPE dict_${keytype}$_${valuetype}$_type PRIVATE TYPE(private_item_p_type_${keytype}$_${valuetype}$), DIMENSION(:), POINTER :: buckets => Null() INTEGER :: size = -1 END TYPE dict_${keytype}$_${valuetype}$_type ! this is a public type, its returned by dict_items() TYPE dict_${keytype}$_${valuetype}$_item_type ${keytype_fort}$ :: key ${key_assign}$${default_key}$ ${valuetype_fort}$ :: value ${value_assign}$${default_value}$ END TYPE dict_${keytype}$_${valuetype}$_item_type #:endfor INTERFACE dict_init #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_init #:endfor END INTERFACE INTERFACE dict_haskey #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_haskey #:endfor END INTERFACE INTERFACE dict_set #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_set #:endfor END INTERFACE INTERFACE dict_get #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_get #:endfor END INTERFACE INTERFACE dict_items #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_items #:endfor END INTERFACE INTERFACE dict_size #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_size #:endfor END INTERFACE INTERFACE dict_destroy #:for keytype, valuetype in keyvalue_list MODULE PROCEDURE dict_${keytype}$_${valuetype}$_destroy #:endfor END INTERFACE CONTAINS #:for fct in hash_fct $:fct #:endfor #:for keytype, valuetype, keytype_fort, valuetype_fort, key_assign, value_assign, isequal, default_key, default_value in inst_params SUBROUTINE dict_${keytype}$_${valuetype}$_init(dict, initial_capacity) !! Allocates the internal data-structures of the given dictionary. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict INTEGER, INTENT(in), OPTIONAL :: initial_capacity !! The initial size of the internal array (default=11). INTEGER :: initial_capacity_ initial_capacity_ = 11 IF (PRESENT(initial_capacity)) initial_capacity_ = initial_capacity IF (initial_capacity_ < 1) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_init: initial_capacity < 1") IF (ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_init: dictionary is already initialized.") ALLOCATE (dict%buckets(initial_capacity_)) dict%size = 0 END SUBROUTINE dict_${keytype}$_${valuetype}$_init SUBROUTINE dict_${keytype}$_${valuetype}$_destroy(dict) !! Deallocated the internal data-structures if the given dictionary. !! Caution: If the stored keys or values are pointers, their targets will !! not get deallocated by this routine. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item, prev_item INTEGER :: i IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_destroy: dictionary is not initialized.") do i = 1, size(dict%buckets) item => dict%buckets(i)%p do while (ASSOCIATED(item)) prev_item => item item => item%next deallocate (prev_item) end do end do deallocate (dict%buckets) dict%size = -1 END SUBROUTINE dict_${keytype}$_${valuetype}$_destroy SUBROUTINE dict_${keytype}$_${valuetype}$_set(dict, key, value) !! Stores, and possibly overwrites, a given value under a given key. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict ${keytype_fort}$, intent(in) :: key ${valuetype_fort}$, intent(in) :: value INTEGER(KIND=int_8) :: hash IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_set: dictionary is not initialized.") hash = hash_${keytype}$ (key) call set_hashed_${keytype}$_${valuetype}$ (dict, key, value, hash) END SUBROUTINE dict_${keytype}$_${valuetype}$_set RECURSIVE SUBROUTINE set_hashed_${keytype}$_${valuetype}$ (dict, key, value, hash) !! Common code used internally by dict_set() and change_capacity(). TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict ${keytype_fort}$, intent(in) :: key ${valuetype_fort}$, intent(in) :: value INTEGER(KIND=int_8), intent(in) :: hash TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item, new_item INTEGER(KIND=int_8) :: idx idx = MOD(hash, INT(size(dict%buckets), KIND=int_8)) + 1 ! if already in dict just update its value item => dict%buckets(idx)%p do while (ASSOCIATED(item)) IF (item%hash == hash) THEN IF (@{isequal(item%key, key)}@) THEN item%value ${value_assign}$value return END IF END IF item => item%next end do ! check load-factor IF (4*dict%size > 3*size(dict%buckets)) THEN ! load-factor > 75% call change_capacity_${keytype}$_${valuetype}$ (dict, 2*size(dict%buckets)) !double capacity idx = MOD(hash, INT(size(dict%buckets), KIND=int_8)) + 1 END IF ! create a new item allocate (new_item) new_item%hash = hash new_item%key ${key_assign}$key new_item%value ${value_assign}$value new_item%next => dict%buckets(idx)%p dict%buckets(idx)%p => new_item dict%size = dict%size + 1 END SUBROUTINE set_hashed_${keytype}$_${valuetype}$ RECURSIVE SUBROUTINE change_capacity_${keytype}$_${valuetype}$ (dict, new_capacity) !! Internal routine for changing the dictionary's capacity. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict INTEGER, intent(in) :: new_capacity INTEGER :: i, old_size, new_cap TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item, prev_item TYPE(private_item_p_type_${keytype}$_${valuetype}$), DIMENSION(:), POINTER :: old_buckets new_cap = new_capacity ! pre checks IF (new_cap > HUGE(i)) THEN IF (size(dict%buckets) == HUGE(i)) RETURN ! reached maximum - stay there. new_cap = HUGE(i) ! grow as far as possible END IF IF (new_cap < 1) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_change_capacity: new_capacity < 1.") IF (4*dict%size > 3*new_cap) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_change_capacity: new_capacity too small.") old_size = dict%size old_buckets => dict%buckets ALLOCATE (dict%buckets(new_capacity)) dict%size = 0 do i = 1, size(old_buckets) item => old_buckets(i)%p do while (ASSOCIATED(item)) call set_hashed_${keytype}$_${valuetype}$ (dict, item%key, item%value, item%hash) prev_item => item item => item%next deallocate (prev_item) end do end do deallocate (old_buckets) IF (old_size /= dict%size) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_change_capacity: assertion failed") END SUBROUTINE change_capacity_${keytype}$_${valuetype}$ FUNCTION dict_${keytype}$_${valuetype}$_get(dict, key, default_value) RESULT(value) !! Gets a value for a given key from the dictionary. !! If the key is not found the default_value will be returned. !! If the key is not found and default_value was not provided the program stops. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict ${keytype_fort}$ :: key ${valuetype_fort}$, intent(in), optional :: default_value ${valuetype_fort}$ :: value TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item INTEGER(KIND=int_8) :: hash, idx #:if valuetype_fort == 'INTEGER(kind=int_4)' value = 0 #:elif valuetype_fort == 'TYPE(call_stat_type), POINTER' NULLIFY (value) #:endif IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_get: dictionary is not initialized.") hash = hash_${keytype}$ (key) idx = MOD(hash, INT(size(dict%buckets), KIND=int_8)) + 1 item => dict%buckets(idx)%p do while (ASSOCIATED(item)) IF (item%hash == hash) THEN IF (@{isequal(item%key, key)}@) THEN value ${value_assign}$item%value return END IF END IF item => item%next end do IF (PRESENT(default_value)) THEN value ${value_assign}$default_value return END IF DBCSR_ABORT("dict_${keytype}$_${valuetype}$_get: Key not found in dictionary.") END FUNCTION dict_${keytype}$_${valuetype}$_get FUNCTION dict_${keytype}$_${valuetype}$_size(dict) RESULT(size) !! Returns the number of key/value-items currently stored in the dictionary. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict INTEGER :: size IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_size: dictionary is not initialized.") size = dict%size END FUNCTION dict_${keytype}$_${valuetype}$_size FUNCTION dict_${keytype}$_${valuetype}$_haskey(dict, key) RESULT(res) !! Checks whether a given key is currently stored in the dictionary. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict ${keytype_fort}$ :: key LOGICAL :: res TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item INTEGER(KIND=int_8) :: hash, idx IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_haskey: dictionary is not initialized.") res = .FALSE. IF (dict%size == 0) RETURN hash = hash_${keytype}$ (key) idx = MOD(hash, INT(size(dict%buckets), KIND=int_8)) + 1 item => dict%buckets(idx)%p do while (ASSOCIATED(item)) IF (item%hash == hash) THEN IF (@{isequal(item%key, key)}@) THEN res = .TRUE. return END IF END IF item => item%next end do END FUNCTION dict_${keytype}$_${valuetype}$_haskey FUNCTION dict_${keytype}$_${valuetype}$_items(dict) RESULT(items) !! Returns a pointer to an array of all key/value-items stored in the dictionary. !! Caution: The caller is responsible for deallocating targeted array after usage. TYPE(dict_${keytype}$_${valuetype}$_type), intent(inout) :: dict TYPE(dict_${keytype}$_${valuetype}$_item_type), dimension(:), POINTER :: items TYPE(private_item_type_${keytype}$_${valuetype}$), POINTER :: item INTEGER :: i, j IF (.not. ASSOCIATED(dict%buckets)) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_items: dictionary is not initialized.") allocate (items(dict%size)) j = 1 do i = 1, size(dict%buckets) item => dict%buckets(i)%p do while (ASSOCIATED(item)) items(j)%key ${key_assign}$item%key items(j)%value ${value_assign}$item%value j = j + 1 item => item%next end do end do IF (j /= dict%size + 1) & DBCSR_ABORT("dict_${keytype}$_${valuetype}$_items: assertion failed!") END FUNCTION dict_${keytype}$_${valuetype}$_items #:endfor END MODULE dbcsr_dict dbcsr-2.8.0/src/core/dbcsr_dict.fypp000066400000000000000000000057521472627742600173670ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #:set keytype = ['str', 'i4tuple'] #:set valuetype = ['i4', 'callstat'] #:set keyvalue_list = list(zip(keytype, valuetype)) #:set keytype_fort = ['CHARACTER(LEN=default_string_length)', 'INTEGER(kind=int_4), dimension(2)'] #:set valuetype_fort = ['INTEGER(kind=int_4)', 'TYPE(call_stat_type), POINTER'] #:set key_assign = ['=', '='] #:set value_assign = ['=', '=>'] #:set default_key = ['""', '-1_int_4'] #:set default_value = ['-1_int_4', 'NULL()'] #:def isequal_str(k1, k2) ${k1}$ == ${k2}$ #:enddef #:def isequal_i4tuple(k1, k2) ALL(${k1}$==${k2}$) #:enddef #:set isequal = [isequal_str, isequal_i4tuple] #:def hash_str() FUNCTION hash_str(key) RESULT(hash) !! This is joaat_hash from string_table.F, generates the hash of a given string !! @note !! http://en.wikipedia.org/wiki/Hash_table !! http://www.burtleburtle.net/bob/hash/doobs.html CHARACTER(LEN=*), INTENT(IN) :: key !! key a string of any length INTEGER(KIND=int_8) :: hash INTEGER(KIND=int_8), PARAMETER :: b32 = 2_int_8**32-1_int_8 INTEGER :: i hash=0_int_8 DO i=1,LEN(key) hash=IAND(hash+ICHAR(key(i:i)) ,b32) hash=IAND( hash+IAND(ISHFT(hash,10),b32) ,b32) hash=IAND(IEOR(hash,IAND(ISHFT(hash,-6),b32)) ,b32) ENDDO hash=IAND( hash+IAND(ISHFT(hash, 3),b32) ,b32) hash=IAND(IEOR(hash,IAND(ISHFT(hash,-11),b32)) ,b32) hash=IAND( hash+IAND(ISHFT(hash, 15),b32) ,b32) END FUNCTION hash_str #:enddef #:def hash_i4tuple() FUNCTION hash_i4tuple(key) RESULT(hash) INTEGER(kind=int_4), dimension(2), INTENT(IN) :: key INTEGER(kind=int_4) :: hash hash = SUM(key) END FUNCTION hash_i4tuple #:enddef #:set hash_fct = [hash_str(), hash_i4tuple()] #:set usekinds = ['default_string_length', 'int_8', 'int_4'] #:set usetimings = ['call_stat_type'] #:set inst_params = list(zip(keytype, valuetype, keytype_fort, valuetype_fort, key_assign, value_assign, isequal, default_key, default_value)) #:def uselist(list_in) #! comma-separated list of unique entries of list_in $: ", ".join(list(set(list_in))) #:enddef #:endmute dbcsr-2.8.0/src/core/dbcsr_error_handling.F000066400000000000000000000177461472627742600206560ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_error_handling !! Module that contains the routines for error handling USE dbcsr_base_hooks, ONLY: dbcsr_abort_hook, & dbcsr_warn_hook USE dbcsr_kinds, ONLY: dp USE dbcsr_log_handling, ONLY: dbcsr_logger_get_default_io_unit USE dbcsr_machine, ONLY: default_output_unit, & m_flush, & m_walltime USE dbcsr_mpiwrap, ONLY: mp_abort USE dbcsr_print_messages, ONLY: print_message USE dbcsr_timings, ONLY: print_stack !$ USE OMP_LIB, ONLY: omp_get_thread_num IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_error_handling' !API public routines PUBLIC :: dbcsr_error_handling_setup !API (via pointer assignment to hook, PR67982, not meant to be called directly) PUBLIC :: dbcsr_abort_handler, dbcsr_warn_handler INTEGER, PUBLIC, SAVE :: warning_counter = 0 CONTAINS SUBROUTINE dbcsr_error_handling_setup() !! Registers handlers with base_hooks.F dbcsr_abort_hook => dbcsr_abort_handler dbcsr_warn_hook => dbcsr_warn_handler END SUBROUTINE dbcsr_error_handling_setup SUBROUTINE dbcsr_abort_handler(location, message) !! Abort program with error message CHARACTER(len=*), INTENT(in) :: location, message INTEGER :: unit_nr CALL delay_non_master() ! cleaner output if all ranks abort simultaneously unit_nr = dbcsr_logger_get_default_io_unit() IF (unit_nr <= 0) & unit_nr = default_output_unit ! fall back to stdout CALL print_abort_message(message, location, unit_nr) CALL print_stack(unit_nr) CALL m_flush(unit_nr) CALL mp_abort() END SUBROUTINE dbcsr_abort_handler SUBROUTINE dbcsr_warn_handler(location, message) !! Signal a warning CHARACTER(len=*), INTENT(in) :: location, message INTEGER :: unit_nr !$OMP MASTER warning_counter = warning_counter + 1 !$OMP END MASTER unit_nr = dbcsr_logger_get_default_io_unit() IF (unit_nr > 0) THEN CALL print_message("WARNING in "//TRIM(location)//' :: '//TRIM(ADJUSTL(message)), unit_nr, 1, 1, 1) CALL m_flush(unit_nr) END IF END SUBROUTINE dbcsr_warn_handler SUBROUTINE delay_non_master() !! Delay non-master ranks/threads, used by dbcsr_abort_handler() INTEGER :: unit_nr REAL(KIND=dp) :: t1, wait_time wait_time = 0.0_dp ! we (ab)use the logger to determine the first MPI rank unit_nr = dbcsr_logger_get_default_io_unit() IF (unit_nr <= 0) & wait_time = wait_time + 1.0_dp ! rank-0 gets a head start of one second. !$ IF (omp_get_thread_num() /= 0) & !$ wait_time = wait_time + 1.0_dp ! master threads gets another second ! sleep IF (wait_time > 0.0_dp) THEN t1 = m_walltime() DO IF (m_walltime() - t1 > wait_time .OR. t1 < 0) EXIT END DO END IF END SUBROUTINE delay_non_master SUBROUTINE print_abort_message(message, location, output_unit) !! Prints a nicely formatted abort message box CHARACTER(LEN=*), INTENT(IN) :: message, location INTEGER, INTENT(IN) :: output_unit CHARACTER(LEN=*), PARAMETER :: img = " ___ "//" / \ "//" [ABORT] "//" \___/ "// & " | "//" O/| "//" /| | "//" / \ " INTEGER, PARAMETER :: img_height = 8, img_width = 9, screen_width = 80, & txt_width = screen_width - img_width - 5 CHARACTER(LEN=screen_width) :: msg_line INTEGER :: a, b, c, fill, i, img_start, indent, & msg_height, msg_start ! count message lines a = 1; b = -1; msg_height = 0 DO WHILE (b < LEN_TRIM(message)) b = next_linebreak(message, a, txt_width) a = b + 1 msg_height = msg_height + 1 END DO ! calculate message and image starting lines IF (img_height > msg_height) THEN msg_start = (img_height - msg_height)/2 + 1 img_start = 1 ELSE msg_start = 1 img_start = msg_height - img_height + 2 END IF ! print empty line WRITE (UNIT=output_unit, FMT="(A)") "" ! print opening line WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("*", screen_width - 1) ! print body a = 1; b = -1; c = 1 DO i = 1, MAX(img_height - 1, msg_height) WRITE (UNIT=output_unit, FMT="(A)", advance='no') " *" IF (i < img_start) THEN WRITE (UNIT=output_unit, FMT="(A)", advance='no') REPEAT(" ", img_width) ELSE WRITE (UNIT=output_unit, FMT="(A)", advance='no') img(c:c + img_width - 1) c = c + img_width END IF IF (i < msg_start) THEN WRITE (UNIT=output_unit, FMT="(A)", advance='no') REPEAT(" ", txt_width + 2) ELSE b = next_linebreak(message, a, txt_width) msg_line = message(a:b) a = b + 1 fill = (txt_width - LEN_TRIM(msg_line))/2 + 1 indent = txt_width - LEN_TRIM(msg_line) - fill + 2 WRITE (UNIT=output_unit, FMT="(A)", advance='no') REPEAT(" ", indent) WRITE (UNIT=output_unit, FMT="(A)", advance='no') TRIM(msg_line) WRITE (UNIT=output_unit, FMT="(A)", advance='no') REPEAT(" ", fill) END IF WRITE (UNIT=output_unit, FMT="(A)", advance='yes') "*" END DO ! print location line WRITE (UNIT=output_unit, FMT="(A)", advance='no') " *" WRITE (UNIT=output_unit, FMT="(A)", advance='no') img(c:c + img_width - 1) indent = txt_width - LEN_TRIM(location) + 1 WRITE (UNIT=output_unit, FMT="(A)", advance='no') REPEAT(" ", indent) WRITE (UNIT=output_unit, FMT="(A)", advance='no') TRIM(location) WRITE (UNIT=output_unit, FMT="(A)", advance='yes') " *" ! print closing line WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("*", screen_width - 1) ! print empty line WRITE (UNIT=output_unit, FMT="(A)") "" END SUBROUTINE print_abort_message FUNCTION next_linebreak(message, pos, rowlen) RESULT(ibreak) !! Helper routine for print_abort_message() CHARACTER(LEN=*), INTENT(IN) :: message INTEGER, INTENT(IN) :: pos, rowlen INTEGER :: ibreak INTEGER :: i, n n = LEN_TRIM(message) IF (n - pos <= rowlen) THEN ibreak = n ! remaining message shorter than line ELSE i = INDEX(message(pos + 1:pos + 1 + rowlen), " ", BACK=.TRUE.) IF (i == 0) THEN ibreak = pos + rowlen - 1 ! no space found, break mid-word ELSE ibreak = pos + i ! break at space closest to rowlen END IF END IF END FUNCTION next_linebreak END MODULE dbcsr_error_handling dbcsr-2.8.0/src/core/dbcsr_iter_types.F000066400000000000000000000135551472627742600200420ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_iter_types !! Collection of routines to handle the iteration info USE dbcsr_kinds, ONLY: default_path_length, & default_string_length #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE ! iteration_info PUBLIC :: dbcsr_iteration_info_type, & dbcsr_iteration_info_create, & dbcsr_iteration_info_retain, & dbcsr_iteration_info_release CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_iter_types' LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE. INTEGER, SAVE, PRIVATE :: last_it_info_id = 0 TYPE dbcsr_iteration_info_type !! contains the information about the current state of the program !! to be able to decide if output is necessary INTEGER :: ref_count = -1, id_nr = -1 INTEGER :: print_level = -1, n_rlevel = -1 INTEGER, DIMENSION(:), POINTER :: iteration => NULL() LOGICAL, DIMENSION(:), POINTER :: last_iter => NULL() CHARACTER(len=default_string_length) :: project_name = "" CHARACTER(LEN=default_string_length), & DIMENSION(:), POINTER :: level_name => NULL() END TYPE dbcsr_iteration_info_type CONTAINS SUBROUTINE dbcsr_iteration_info_create(iteration_info, project_name) !! creates an output info object TYPE(dbcsr_iteration_info_type), POINTER :: iteration_info !! the object to create CHARACTER(len=*), INTENT(in) :: project_name !! name of the project, used to create the filenames CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iteration_info_create', & routineP = moduleN//':'//routineN INTEGER :: stat ALLOCATE (iteration_info, stat=stat) IF (stat /= 0) & DBCSR_ABORT(routineP//" could not allocate iteration_info") last_it_info_id = last_it_info_id + 1 iteration_info%id_nr = last_it_info_id iteration_info%ref_count = 1 iteration_info%print_level = 2 iteration_info%n_rlevel = 1 iteration_info%project_name = project_name NULLIFY (iteration_info%iteration) NULLIFY (iteration_info%level_name) NULLIFY (iteration_info%last_iter) ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel), stat=stat) IF (stat /= 0) THEN DBCSR_ABORT(routineP//" iteration_info%iteration allocation") END IF ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel), stat=stat) IF (stat /= 0) THEN DBCSR_ABORT(routineP//" iteration_info%level_name allocation") END IF ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel), stat=stat) IF (stat /= 0) THEN DBCSR_ABORT(routineP//" iteration_info%last_iter allocation") END IF iteration_info%iteration(iteration_info%n_rlevel) = 1 iteration_info%level_name(iteration_info%n_rlevel) = "__ROOT__" iteration_info%last_iter(iteration_info%n_rlevel) = .FALSE. END SUBROUTINE dbcsr_iteration_info_create SUBROUTINE dbcsr_iteration_info_retain(iteration_info) !! retains the iteration_info (see doc/ReferenceCounting.html) TYPE(dbcsr_iteration_info_type), POINTER :: iteration_info !! the iteration_info to retain CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iteration_info_retain', & routineP = moduleN//':'//routineN IF (.NOT. ASSOCIATED(iteration_info)) THEN DBCSR_ABORT(routineP//" iteration_info not associated") END IF IF (iteration_info%ref_count <= 0) THEN DBCSR_ABORT(routineP//" iteration_info%ref_counf<=0") END IF iteration_info%ref_count = iteration_info%ref_count + 1 END SUBROUTINE dbcsr_iteration_info_retain SUBROUTINE dbcsr_iteration_info_release(iteration_info) !! releases the iteration_info (see doc/ReferenceCounting.html) TYPE(dbcsr_iteration_info_type), POINTER :: iteration_info !! the iteration_info to release CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_iteration_info_release', & routineP = moduleN//':'//routineN IF (ASSOCIATED(iteration_info)) THEN IF (iteration_info%ref_count <= 0) THEN DBCSR_ABORT(routineP//" iteration_info%ref_counf<=0") END IF iteration_info%ref_count = iteration_info%ref_count - 1 IF (iteration_info%ref_count == 0) THEN IF (ASSOCIATED(iteration_info%iteration)) THEN DEALLOCATE (iteration_info%iteration) END IF IF (ASSOCIATED(iteration_info%last_iter)) THEN DEALLOCATE (iteration_info%last_iter) END IF IF (ASSOCIATED(iteration_info%level_name)) THEN DEALLOCATE (iteration_info%level_name) END IF DEALLOCATE (iteration_info) END IF END IF END SUBROUTINE dbcsr_iteration_info_release END MODULE dbcsr_iter_types dbcsr-2.8.0/src/core/dbcsr_lib.F000066400000000000000000000335671472627742600164260ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_lib !! Routines that affect the DBCSR library as a whole USE dbcsr_acc_init, ONLY: acc_finalize, acc_init USE dbcsr_acc_device, ONLY: dbcsr_acc_get_ndevices USE dbcsr_config, ONLY: set_accdrv_active_device_id, & reset_accdrv_active_device_id, & dbcsr_set_config, & use_acc USE dbcsr_kinds, ONLY: int_1_size, & int_2_size, & int_4_size, & int_8_size, dp USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mpiwrap, ONLY: add_mp_perf_env, & describe_mp_perf_env, & has_mp_perf_env, & mp_environ, mp_cart_rank, & rm_mp_perf_env, & mp_comm_free, & mp_get_comm_count, mp_comm_type, mp_comm_null USE dbcsr_mm, ONLY: dbcsr_multiply_clear_mempools, & dbcsr_multiply_lib_finalize, & dbcsr_multiply_lib_init, & dbcsr_multiply_print_statistics USE dbcsr_timings, ONLY: add_timer_env, & rm_timer_env, & timings_register_hooks USE dbcsr_timings_report, ONLY: cost_type_time, & timings_report_callgraph, & timings_report_print USE dbcsr_log_handling, ONLY: dbcsr_add_default_logger, & dbcsr_logger_create, & dbcsr_logger_release, & dbcsr_logger_type, & dbcsr_rm_default_logger USE dbcsr_base_hooks, ONLY: timeset_hook, & timestop_hook, & dbcsr_abort_hook, & dbcsr_warn_hook, & dbcsr_abort_interface, dbcsr_warn_interface, & timeset_interface, timestop_interface use dbcsr_types, only: dbcsr_mp_obj use dbcsr_mp_methods, only: dbcsr_mp_new, dbcsr_mp_release, & dbcsr_mp_make_env use dbcsr_error_handling, only: dbcsr_error_handling_setup #include "base/dbcsr_base_uses.f90" #if defined (__DBCSR_ACC) USE ISO_C_BINDING, ONLY: C_INT #endif IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_lib' PUBLIC :: dbcsr_init_lib, dbcsr_finalize_lib, dbcsr_clear_mempools PUBLIC :: dbcsr_print_statistics LOGICAL, PRIVATE, SAVE :: is_initialized = .FALSE. LOGICAL, PRIVATE, SAVE :: check_comm_count = .FALSE. TYPE(dbcsr_logger_type), POINTER :: logger => Null() TYPE(dbcsr_mp_obj), SAVE :: mp_env TYPE(mp_comm_type), SAVE :: default_group = mp_comm_null INTEGER, SAVE :: ext_io_unit INTERFACE dbcsr_init_lib MODULE PROCEDURE dbcsr_init_lib_def MODULE PROCEDURE dbcsr_init_lib_hooks END INTERFACE #if defined (__DBCSR_ACC) INTERFACE FUNCTION libsmm_acc_is_thread_safe() & RESULT(thread_safe) & BIND(C, name="libsmm_acc_is_thread_safe") IMPORT INTEGER(KIND=C_INT) :: thread_safe END FUNCTION libsmm_acc_is_thread_safe END INTERFACE INTERFACE FUNCTION libsmm_acc_gpu_warp_size() & RESULT(warp_size) & BIND(C, name="libsmm_acc_gpu_warp_size") IMPORT INTEGER(KIND=C_INT) :: warp_size END FUNCTION libsmm_acc_gpu_warp_size END INTERFACE #endif CONTAINS SUBROUTINE dbcsr_init_lib_def(mp_comm, io_unit, accdrv_active_device_id) !! Initialize the DBCSR library using internal loggers and timer callbacks !! We do not need this routine within the library, so we keep the communicator as a handle !! and convert it here to a communicator type INTEGER, INTENT(IN) :: mp_comm INTEGER, INTENT(IN), OPTIONAL :: io_unit, accdrv_active_device_id TYPE(mp_comm_type) :: my_mp_comm IF (is_initialized) THEN ! Update ext_io_unit IF (.NOT. ASSOCIATED(logger) .AND. PRESENT(io_unit)) ext_io_unit = io_unit RETURN END IF CALL my_mp_comm%set_handle(mp_comm) CALL dbcsr_init_lib_pre(my_mp_comm, io_unit, accdrv_active_device_id) ! ! Declare loggers CALL dbcsr_logger_create(logger, mp_env=mp_env, & default_global_unit_nr=ext_io_unit, & close_global_unit_on_dealloc=.FALSE.) CALL dbcsr_add_default_logger(logger) CALL dbcsr_logger_release(logger) ! abort/warn hooks CALL dbcsr_error_handling_setup() ! timeset/timestop hooks CALL timings_register_hooks() ! timer environment CALL add_mp_perf_env() CALL add_timer_env() ! CALL dbcsr_init_lib_low() END SUBROUTINE dbcsr_init_lib_def SUBROUTINE dbcsr_init_lib_hooks(mp_comm, & in_timeset_hook, in_timestop_hook, & in_abort_hook, in_warn_hook, io_unit, & accdrv_active_device_id) !! Initialize the DBCSR library using external loggers and timer callbacks !! We do not need this routine within the library, so we keep the communicator as a handle !! and convert it here to a communicator type INTEGER, INTENT(IN) :: mp_comm PROCEDURE(timeset_interface), INTENT(IN), POINTER :: in_timeset_hook PROCEDURE(timestop_interface), INTENT(IN), POINTER :: in_timestop_hook PROCEDURE(dbcsr_abort_interface), INTENT(IN), POINTER :: in_abort_hook PROCEDURE(dbcsr_warn_interface), INTENT(IN), POINTER :: in_warn_hook INTEGER, INTENT(IN), OPTIONAL :: io_unit, accdrv_active_device_id TYPE(mp_comm_type) :: my_mp_comm IF (is_initialized) THEN ! Update ext_io_unit IF (.NOT. ASSOCIATED(logger) .AND. PRESENT(io_unit)) ext_io_unit = io_unit RETURN END IF CALL my_mp_comm%set_handle(mp_comm) CALL dbcsr_init_lib_pre(my_mp_comm, io_unit, accdrv_active_device_id) ! abort/warn hooks dbcsr_abort_hook => in_abort_hook dbcsr_warn_hook => in_warn_hook ! timeset/timestop hooks timeset_hook => in_timeset_hook timestop_hook => in_timestop_hook ! timer environment is assumed ! CALL dbcsr_init_lib_low() END SUBROUTINE dbcsr_init_lib_hooks SUBROUTINE dbcsr_init_lib_pre(mp_comm, io_unit, accdrv_active_device_id) !! Initialize the DBCSR library !! Prepares the DBCSR library for use. #if defined(__LIBXSMM) USE libxsmm, ONLY: libxsmm_init #endif TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER, INTENT(IN), OPTIONAL :: io_unit, accdrv_active_device_id INTEGER :: numnodes, mynode #if defined(__DBCSR_ACC) INTEGER :: dbcsr_thread_safe, libsmm_acc_thread_safe #endif ! construct defaults which were unknown at compile-time (dbcsr_config_type) CALL dbcsr_set_config() CALL mp_environ(numnodes, mynode, mp_comm) IF (PRESENT(io_unit)) THEN ext_io_unit = io_unit ELSE ext_io_unit = 0 IF (mynode .EQ. 0) ext_io_unit = default_output_unit END IF ! if MPI was not initialized in DBCSR, then need to check for the number of communicators ! when we finalize DBCSR IF (mp_get_comm_count() .EQ. 0) THEN check_comm_count = .TRUE. END IF CALL dbcsr_mp_make_env(mp_env, default_group, mp_comm) #if defined(__LIBXSMM) CALL libxsmm_init() #endif ! Initialize Acc and set active device IF (use_acc()) THEN IF (PRESENT(accdrv_active_device_id)) THEN CALL set_accdrv_active_device_id(accdrv_active_device_id) ELSEIF (dbcsr_acc_get_ndevices() > 0) THEN ! Use round-robin assignment per rank CALL set_accdrv_active_device_id(MOD(mynode, dbcsr_acc_get_ndevices())) ELSE DBCSR_ABORT("dbcsr_init_lib: No recognized GPU devices") END IF CALL acc_init() END IF #if defined(__DBCSR_ACC) ! Checks related to DBCSR's GPU backend: check consistency in threading level libsmm_acc_thread_safe = libsmm_acc_is_thread_safe() ! 0: not threaded, 1: threaded dbcsr_thread_safe = 0 ! not threaded !$ dbcsr_thread_safe = 1 ! if DBCSR is compiled with openmp, set to threaded ! Check whether DBCSR and libsmm_acc (GPU backend) have the same level of threading IF (dbcsr_thread_safe /= libsmm_acc_thread_safe) then IF (dbcsr_thread_safe /= 0) then CALL dbcsr_abort(__LOCATION__, & "DBCSR compiled w/ threading support while libsmm_acc compiled w/o threading support.") ELSE CALL dbcsr_abort(__LOCATION__, & "DBCSR compiled w/o threading support while libsmm_acc is compiled w/ threading support.") END IF END IF #endif END SUBROUTINE dbcsr_init_lib_pre SUBROUTINE dbcsr_init_lib_low() !! Initialize the DBCSR library !! Prepares the DBCSR library for use. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_init_lib_low' INTEGER :: error_handle CALL timeset(routineN, error_handle) ! IF (int_1_size /= 1) & DBCSR_ABORT("Incorrect assumption of an 8-bit integer size!") IF (int_2_size /= 2) & DBCSR_ABORT("Incorrect assumption of a 16-bit integer size!") IF (int_4_size /= 4) & DBCSR_ABORT("Incorrect assumption of a 32-bit integer size!") IF (int_8_size /= 8) & DBCSR_ABORT("Incorrect assumption of a 64-bit integer size!") IF (.NOT. has_mp_perf_env()) THEN CALL add_mp_perf_env() END IF !$OMP PARALLEL DEFAULT(NONE) CALL dbcsr_multiply_lib_init() !$OMP END PARALLEL is_initialized = .TRUE. CALL timestop(error_handle) END SUBROUTINE dbcsr_init_lib_low SUBROUTINE dbcsr_finalize_lib() !! Finalize the DBCSR library !! Cleans up after the DBCSR library. Used to deallocate persistent objects. #if defined(__LIBXSMM) USE libxsmm, ONLY: libxsmm_finalize #endif CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_finalize_lib' INTEGER :: error_handle IF (.NOT. is_initialized) RETURN CALL timeset(routineN, error_handle) !$OMP PARALLEL DEFAULT(NONE) SHARED(ext_io_unit, default_group) CALL dbcsr_multiply_lib_finalize() !$OMP END PARALLEL is_initialized = .FALSE. CALL timestop(error_handle) IF (ASSOCIATED(logger)) THEN CALL dbcsr_rm_default_logger() CALL rm_mp_perf_env() CALL rm_timer_env() NULLIFY (logger) END IF NULLIFY (timeset_hook) NULLIFY (timestop_hook) NULLIFY (dbcsr_abort_hook) NULLIFY (dbcsr_warn_hook) CALL dbcsr_mp_release(mp_env) CALL mp_comm_free(default_group) #if defined(__LIBXSMM) CALL libxsmm_finalize() #endif ! Reset Acc ID CALL reset_accdrv_active_device_id() IF (use_acc()) THEN CALL acc_finalize() END IF ! Check the number of communicators IF (check_comm_count .AND. mp_get_comm_count() .NE. 0) THEN DBCSR_ABORT("Number of DBCSR sub-communicators is not zero!") END IF END SUBROUTINE dbcsr_finalize_lib SUBROUTINE dbcsr_print_statistics(print_timers, callgraph_filename) !! Show the whole DBCSR statistics !! Prepares the DBCSR library for use. LOGICAL, INTENT(IN), OPTIONAL :: print_timers CHARACTER(len=*), INTENT(IN), OPTIONAL :: callgraph_filename LOGICAL :: my_print_timers IF (ext_io_unit > 0) THEN WRITE (UNIT=ext_io_unit, FMT="(/,T2,A)") REPEAT("-", 79) WRITE (UNIT=ext_io_unit, FMT="(T2,A,T80,A)") "-", "-" WRITE (UNIT=ext_io_unit, FMT="(T2,A,T35,A,T80,A)") "-", "DBCSR STATISTICS", "-" WRITE (UNIT=ext_io_unit, FMT="(T2,A,T80,A)") "-", "-" WRITE (UNIT=ext_io_unit, FMT="(T2,A)") REPEAT("-", 79) END IF call dbcsr_multiply_print_statistics(default_group, ext_io_unit) IF (ext_io_unit > 0) WRITE (UNIT=ext_io_unit, FMT="(T2,A)") REPEAT("-", 79) CALL describe_mp_perf_env(ext_io_unit) my_print_timers = .FALSE. IF (PRESENT(print_timers)) my_print_timers = print_timers IF (my_print_timers) CALL dbcsr_print_timers() ! Dump callgraph IF (PRESENT(callgraph_filename) .AND. ASSOCIATED(logger)) THEN CALL timings_report_callgraph(callgraph_filename) END IF END SUBROUTINE dbcsr_print_statistics SUBROUTINE dbcsr_print_timers() !! Print timers IF (ASSOCIATED(logger)) THEN CALL timings_report_print(ext_io_unit, 0.0_dp, .FALSE., cost_type_time, .TRUE., mp_env) END IF END SUBROUTINE dbcsr_print_timers SUBROUTINE dbcsr_clear_mempools() !! Deallocate memory contained in mempools !$OMP PARALLEL DEFAULT(NONE) CALL dbcsr_multiply_clear_mempools() !$OMP END PARALLEL END SUBROUTINE dbcsr_clear_mempools END MODULE dbcsr_lib dbcsr-2.8.0/src/core/dbcsr_list.F000066400000000000000000000072021472627742600166160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_list.fypp' MODULE dbcsr_list !! An array-based list which grows on demand. !! When the internal array is full, a new array of twice the size will be !! allocated and the items are copied over. !! This list can also be used as a stack. !! Have look at list_push(), list_pop() and list_peek(). !! @note it's not possible to put all templates in a single module because this would lead to circular !! dependencies (timer_env_type contains list_routinestat_type and list_callstackentry_type, and !! list_timerenv_type contains timer_env_type) USE dbcsr_timings_base_type, ONLY: ${uselist(usetimingsbase)}$ USE dbcsr_list_callstackentry, ONLY: @{uselist_listmethods(callstackentry)}@ USE dbcsr_list_routinereport, ONLY: @{uselist_listmethods(routinereport)}@ USE dbcsr_list_routinestat, ONLY: @{uselist_listmethods(routinestat)}@ USE dbcsr_list_timerenv, ONLY: @{uselist_listmethods(timerenv)}@ #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_list' PUBLIC :: list_init, list_isready, list_push, list_pop, list_peek, & list_get, list_size, list_destroy #:for vtype in valuetype PUBLIC :: list_${vtype}$_type #:endfor INTERFACE list_init #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_init #:endfor END INTERFACE INTERFACE list_isready #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_isready #:endfor END INTERFACE INTERFACE list_push #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_push #:endfor END INTERFACE INTERFACE list_pop #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_pop #:endfor END INTERFACE INTERFACE list_peek #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_peek #:endfor END INTERFACE INTERFACE list_insert #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_insert #:endfor END INTERFACE INTERFACE list_set #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_set #:endfor END INTERFACE INTERFACE list_get #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_get #:endfor END INTERFACE INTERFACE list_del #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_del #:endfor END INTERFACE INTERFACE list_clear #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_clear #:endfor END INTERFACE INTERFACE list_size #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_size #:endfor END INTERFACE INTERFACE list_destroy #:for vtype in valuetype MODULE PROCEDURE list_${vtype}$_destroy #:endfor END INTERFACE END MODULE dbcsr_list dbcsr-2.8.0/src/core/dbcsr_list.fypp000066400000000000000000000272331472627742600174150ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #:set valuetype = ['timerenv', 'routinestat', 'routinereport', 'callstackentry'] #:set usetimings = ['timer_env_type'] #:set usetimingsbase = ['routine_stat_type', 'routine_report_type', 'callstack_entry_type'] #:set valuetype_in = ['TYPE(timer_env_type), POINTER', 'TYPE(routine_stat_type), POINTER', 'TYPE(routine_report_type), POINTER', 'TYPE(callstack_entry_type)'] #:set valuetype_out = valuetype_in #:set value_assign = ['=>','=>','=>','='] #:set inst_params = list(zip(valuetype, valuetype_in, valuetype_out, value_assign)) #:def uselist(list_in) #! comma-separated list of unique entries of list_in $: ", ".join(list(set(list_in))) #:enddef #:def uselist_listmethods(t) $:", ".join(['list_'+t+'_type', 'list_'+t+'_init', 'list_'+t+'_push', 'list_'+t+'_pop', 'list_'+t+'_peek', & 'list_'+t+'_insert', 'list_'+t+'_set', 'list_'+t+'_get', 'list_'+t+'_del', 'list_'+t+'_clear', & 'list_'+t+'_size', 'list_'+t+'_destroy', 'list_'+t+'_isready']) #:enddef #:def list_body(valuetype, valuetype_in, valuetype_out, value_assign) #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: ${uselist_listmethods(valuetype)}$ !this is an internal type TYPE private_item_type_${valuetype}$ PRIVATE ${valuetype_out}$ :: value END TYPE private_item_type_${valuetype}$ !this is an internal type TYPE private_item_p_type_${valuetype}$ PRIVATE TYPE(private_item_type_${valuetype}$), POINTER :: p => Null() END TYPE private_item_p_type_${valuetype}$ ! this is the public type, which holds a list-instance TYPE list_${valuetype}$_type PRIVATE TYPE(private_item_p_type_${valuetype}$), DIMENSION(:), POINTER :: arr => Null() INTEGER :: size = -1 END TYPE list_${valuetype}$_type CONTAINS FUNCTION list_${valuetype}$_isready(list) RESULT(res) !! Test if the given list has been initialized. TYPE(list_${valuetype}$_type), intent(in) :: list LOGICAL :: res res = ASSOCIATED(list%arr) END FUNCTION list_${valuetype}$_isready SUBROUTINE list_${valuetype}$_init(list, initial_capacity) !! Allocates the internal data-structures of the given list. !! This has to be called before any of the other routines. !! For deallocation call list_[valuetype]_destroy. TYPE(list_${valuetype}$_type), intent(inout) :: list INTEGER, INTENT(in), OPTIONAL :: initial_capacity !! The initial size of the internal array (default=11). INTEGER :: stat INTEGER :: initial_capacity_ initial_capacity_ = 11 If(PRESENT(initial_capacity)) initial_capacity_ = initial_capacity IF(initial_capacity_ < 0) & DBCSR_ABORT("list_${valuetype}$_create: initial_capacity < 0") IF(ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_create: list is already initialized.") ALLOCATE(list%arr(initial_capacity_), stat=stat) IF (stat/=0)& DBCSR_ABORT("list_${valuetype}$_init: allocation failed") list%size = 0 END SUBROUTINE list_${valuetype}$_init SUBROUTINE list_${valuetype}$_destroy(list) !! Deallocated the internal data-structures of the given list. !! Caution: If the stored values are pointers, their targets will !! not get deallocated by this routine. TYPE(list_${valuetype}$_type), intent(inout) :: list INTEGER :: i IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_destroy: list is not initialized.") do i=1, list%size deallocate(list%arr(i)%p) end do deallocate(list%arr) list%size = -1 END SUBROUTINE list_${valuetype}$_destroy SUBROUTINE list_${valuetype}$_set(list, value, pos) !! Assings the given value to the given position in the list. !! Thereby, the former value at that position gets overwritten. !! If the position is out of bounds, the program stops. TYPE(list_${valuetype}$_type), intent(inout) :: list ${valuetype_in}$, intent(in) :: value INTEGER, intent(in) :: pos !! Position in the list - must fulfill 0 < pos < list_size+1. IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_set: list is not initialized.") IF(pos < 1)& DBCSR_ABORT("list_${valuetype}$_set: pos < 1") IF(pos > list%size)& DBCSR_ABORT("list_${valuetype}$_set: pos > size") list%arr(pos)%p%value ${value_assign}$ value END SUBROUTINE list_${valuetype}$_set SUBROUTINE list_${valuetype}$_push(list, value) !! Appends the given value at the end of the list. TYPE(list_${valuetype}$_type), intent(inout) :: list ${valuetype_in}$, intent(in) :: value INTEGER :: stat IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_push: list is not initialized.") if(list%size == size(list%arr)) & call change_capacity_${valuetype}$(list, 2*size(list%arr)+1) list%size = list%size + 1 ALLOCATE(list%arr(list%size)%p, stat=stat) IF (stat/=0)& DBCSR_ABORT("list_${valuetype}$_push: allocation failed") list%arr(list%size)%p%value ${value_assign}$ value END SUBROUTINE list_${valuetype}$_push SUBROUTINE list_${valuetype}$_insert(list, value, pos) !! Inserts the given value at the given position within the list. !! Values which lay behind the insertion-position move one position up. TYPE(list_${valuetype}$_type), intent(inout) :: list ${valuetype_in}$, intent(in) :: value INTEGER, intent(in) :: pos !! Position in the list - must fulfill 0 < pos < list_size+2 . INTEGER :: i, stat IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_insert: list is not initialized.") IF(pos < 1)& DBCSR_ABORT("list_${valuetype}$_insert: pos < 1") IF(pos > list%size+1)& DBCSR_ABORT("list_${valuetype}$_insert: pos > size+1") if(list%size == size(list%arr)) & call change_capacity_${valuetype}$(list, 2*size(list%arr)+1) list%size = list%size + 1 do i=list%size, pos+1, -1 list%arr(i)%p => list%arr(i-1)%p end do ALLOCATE(list%arr(pos)%p, stat=stat) IF (stat/=0)& DBCSR_ABORT("list_${valuetype}$_insert: allocation failed.") list%arr(pos)%p%value ${value_assign}$ value END SUBROUTINE list_${valuetype}$_insert FUNCTION list_${valuetype}$_peek(list) RESULT(value) !! Returns the last element in the list. !! Is equivalent to: list_${valuetype}$_get(list, list_${valuetype}$_size(list)) TYPE(list_${valuetype}$_type), intent(inout) :: list ${valuetype_out}$ :: value IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_peek: list is not initialized.") IF(list%size < 1) & DBCSR_ABORT("list_${valuetype}$_peek: list is empty.") value ${value_assign}$ list%arr(list%size)%p%value END FUNCTION list_${valuetype}$_peek FUNCTION list_${valuetype}$_pop(list) RESULT(value) !! Returns the last element in the list and removes it. !! Is equivialent to: !! value = list_${valuetype}$_get(list, list_${valuetype}$_size(list)) !! call list_${valuetype}$_del(list, list_${valuetype}$_size(list)) TYPE(list_${valuetype}$_type), intent(inout) :: list ${valuetype_out}$ :: value IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_pop: list is not initialized.") IF(list%size < 1) & DBCSR_ABORT("list_${valuetype}$_pop: list is empty.") value ${value_assign}$ list%arr(list%size)%p%value deallocate(list%arr(list%size)%p) list%size = list%size - 1 END FUNCTION list_${valuetype}$_pop SUBROUTINE list_${valuetype}$_clear(list) !! Removes all values from the list. The list itself is not deallocated. TYPE(list_${valuetype}$_type), intent(inout) :: list INTEGER :: i IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_clear: list is not initialized.") do i=1, list%size deallocate(list%arr(i)%p) end do list%size = 0 END SUBROUTINE list_${valuetype}$_clear ! FUNCTION list_${valuetype}$_get(list, pos) RESULT(value) !! Returns the value at the given position from the list. TYPE(list_${valuetype}$_type), intent(in) :: list INTEGER, intent(in) :: pos !! Position in the list - must fulfill 0 < pos < list_size+1 . ${valuetype_out}$ :: value IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_get: list is not initialized.") IF(pos < 1)& DBCSR_ABORT("list_${valuetype}$_get: pos < 1") IF(pos > list%size)& DBCSR_ABORT("list_${valuetype}$_get: pos > size") value ${value_assign}$ list%arr(pos)%p%value END FUNCTION list_${valuetype}$_get SUBROUTINE list_${valuetype}$_del(list, pos) !! Removes the value at the given position from the list. TYPE(list_${valuetype}$_type), intent(inout) :: list INTEGER, intent(in) :: pos !! Position in the list - must fulfill 0 < pos < list_size+1 . INTEGER :: i IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_del: list is not initialized.") IF(pos < 1)& DBCSR_ABORT("list_${valuetype}$_det: pos < 1") IF(pos > list%size)& DBCSR_ABORT("list_${valuetype}$_det: pos > size") deallocate(list%arr(pos)%p) do i=pos, list%size-1 list%arr(i)%p => list%arr(i+1)%p end do list%size = list%size - 1 END SUBROUTINE list_${valuetype}$_del FUNCTION list_${valuetype}$_size(list) RESULT(size) !! Returns the current size of the list. TYPE(list_${valuetype}$_type), intent(in) :: list INTEGER :: size IF(.not. ASSOCIATED(list%arr)) & DBCSR_ABORT("list_${valuetype}$_size: list is not initialized.") size = list%size END FUNCTION list_${valuetype}$_size SUBROUTINE change_capacity_${valuetype}$(list, new_capacity) !! Internal routine for changing the size of the internal array. TYPE(list_${valuetype}$_type), intent(inout) :: list INTEGER, intent(in) :: new_capacity INTEGER :: i, new_cap, stat TYPE(private_item_p_type_${valuetype}$), DIMENSION(:), POINTER :: old_arr new_cap = new_capacity IF(new_cap < 0) & DBCSR_ABORT("list_${valuetype}$_change_capacity: new_capacity < 0") IF(new_cap < list%size) & DBCSR_ABORT("list_${valuetype}$_change_capacity: new_capacity < size") IF(new_cap > HUGE(i)) THEN IF(size(list%arr) == HUGE(i)) & DBCSR_ABORT("list_${valuetype}$_change_capacity: list has reached integer limit.") new_cap = HUGE(i) ! grow as far as possible END IF old_arr => list%arr allocate(list%arr(new_cap), stat=stat) IF (stat/=0)& DBCSR_ABORT("list_${valuetype}$_change_capacity: allocation failed") do i=1, list%size allocate(list%arr(i)%p, stat=stat) IF (stat/=0)& DBCSR_ABORT("list_${valuetype}$_change_capacity: allocation failed") list%arr(i)%p%value ${value_assign}$ old_arr(i)%p%value deallocate(old_arr(i)%p) end do deallocate(old_arr) END SUBROUTINE change_capacity_${valuetype}$ #:enddef #:endmute dbcsr-2.8.0/src/core/dbcsr_list_callstackentry.F000066400000000000000000000025341472627742600217240ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_list.fypp' #:set n_inst = 3 !! An array-based list which grows on demand. !! When the internal array is full, a new array of twice the size will be !! allocated and the items are copied over. !! This list can also be used as a stack. !! Have look at list_push(), list_pop() and list_peek(). MODULE dbcsr_list_callstackentry USE dbcsr_timings_base_type, ONLY: ${uselist(usetimingsbase)}$ $:list_body(valuetype[n_inst], valuetype_in[n_inst], valuetype_out[n_inst], value_assign[n_inst]) END MODULE dbcsr_list_callstackentry dbcsr-2.8.0/src/core/dbcsr_list_routinereport.F000066400000000000000000000025321472627742600216200ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_list.fypp' #:set n_inst = 2 !! An array-based list which grows on demand. !! When the internal array is full, a new array of twice the size will be !! allocated and the items are copied over. !! This list can also be used as a stack. !! Have look at list_push(), list_pop() and list_peek(). MODULE dbcsr_list_routinereport USE dbcsr_timings_base_type, ONLY: ${uselist(usetimingsbase)}$ $:list_body(valuetype[n_inst], valuetype_in[n_inst], valuetype_out[n_inst], value_assign[n_inst]) END MODULE dbcsr_list_routinereport dbcsr-2.8.0/src/core/dbcsr_list_routinestat.F000066400000000000000000000025261472627742600212630ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_list.fypp' #:set n_inst = 1 !! An array-based list which grows on demand. !! When the internal array is full, a new array of twice the size will be !! allocated and the items are copied over. !! This list can also be used as a stack. !! Have look at list_push(), list_pop() and list_peek(). MODULE dbcsr_list_routinestat USE dbcsr_timings_base_type, ONLY: ${uselist(usetimingsbase)}$ $:list_body(valuetype[n_inst], valuetype_in[n_inst], valuetype_out[n_inst], value_assign[n_inst]) END MODULE dbcsr_list_routinestat dbcsr-2.8.0/src/core/dbcsr_list_timerenv.F000066400000000000000000000025101472627742600205240ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_list.fypp' #:set n_inst = 0 !! An array-based list which grows on demand. !! When the internal array is full, a new array of twice the size will be !! allocated and the items are copied over. !! This list can also be used as a stack. !! Have look at list_push(), list_pop() and list_peek(). MODULE dbcsr_list_timerenv USE dbcsr_timings_types, ONLY: ${uselist(usetimings)}$ $:list_body(valuetype[n_inst], valuetype_in[n_inst], valuetype_out[n_inst], value_assign[n_inst]) END MODULE dbcsr_list_timerenv dbcsr-2.8.0/src/core/dbcsr_log_handling.F000066400000000000000000000767431472627742600203100ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_log_handling !! various routines to log and control the output. !! The idea is that decisions about where to log should not be done in !! the code that generates the log, but should be globally changeable !! a central place. !! So some care has been taken to have enough information about the !! place from where the log comes so that in the future intelligent and !! flexible decisions can be taken by the logger, without having to change !! other code. !! @note !! contains also routines to convert to a string. !! in my idea they should have been with variable length, !! (i.e. they should have returned a trim(adjustl(actual_result))) !! As a logger should be robust, at the moment I have given up. !! At the moment logging and output refer to the same object !! (dbcsr_logger_type) !! as these are actually different it might be better to separate them !! (they have already separate routines in a separate module !! @see dbcsr_output_handling). !! some practices (use of print *, no dbcsr_error_type, !! manual retain release of some objects) are dictated by the need to !! have minimal dependency !! @endnote !! !! @see dbcsr_error_handling !! @version 12.2001 USE dbcsr_files, ONLY: close_file, & open_file USE dbcsr_iter_types, ONLY: dbcsr_iteration_info_create, & dbcsr_iteration_info_release, & dbcsr_iteration_info_retain, & dbcsr_iteration_info_type USE dbcsr_kinds, ONLY: default_path_length, & default_string_length, & dp USE dbcsr_machine, ONLY: default_output_unit, & m_getpid, & m_hostnm USE dbcsr_methods, ONLY: dbcsr_mp_release USE dbcsr_string_utilities, ONLY: compress USE dbcsr_timings, ONLY: print_stack USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE !API types PUBLIC :: dbcsr_logger_type, dbcsr_logger_p_type !API parameter vars PUBLIC :: dbcsr_note_level, dbcsr_warning_level, dbcsr_failure_level, dbcsr_fatal_level !API default loggers PUBLIC :: dbcsr_get_default_logger, dbcsr_add_default_logger, dbcsr_rm_default_logger, & dbcsr_default_logger_stack_size !API logger routines PUBLIC :: dbcsr_logger_create, dbcsr_logger_retain, dbcsr_logger_release, & dbcsr_logger_would_log, dbcsr_logger_set, dbcsr_logger_get_default_unit_nr, & dbcsr_logger_get_default_io_unit, dbcsr_logger_get_unit_nr, & dbcsr_logger_set_log_level, dbcsr_logger_generate_filename, & dbcsr_to_string CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_log_handling' LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE. !! level of an error INTEGER, PARAMETER :: dbcsr_fatal_level = 3 !! level of a failure INTEGER, PARAMETER :: dbcsr_failure_level = 2 !! level of a warning INTEGER, PARAMETER :: dbcsr_warning_level = 1 !! level of a note INTEGER, PARAMETER :: dbcsr_note_level = 0 !! a generic function to trasform different types to strings INTERFACE dbcsr_to_string MODULE PROCEDURE dbcsr_int_to_string, dbcsr_real_dp_to_string, dbcsr_logical_to_string END INTERFACE TYPE dbcsr_logger_type !! type of a logger, at the moment it contains just a print level !! starting at which level it should be logged !! (0 note, 1 warning, 2 failure, 3 fatal) !! it could be expanded with the ability to focus on one or more !! module/object/thread/processor !! @note !! This should be private, but as the output functions have been !! moved to another module and there is no "friend" keyword, they !! are public. !! DO NOT USE THE INTERNAL COMPONENTS DIRECTLY!!! INTEGER :: id_nr = -1, ref_count = -1 !! unique number to identify the logger !! reference count (see cp2k/doc/ReferenceCounting.html) INTEGER :: print_level = -1 !! the level starting at which something gets printed INTEGER :: default_local_unit_nr = -1 !! default unit for local logging (-1 if not yet initialized). Local logging guarantee to each task its own file. INTEGER :: default_global_unit_nr = -1 !! default unit for global logging (-1 if not yet initialized). This unit is valid only on the processor with !! %mp_env%mp%mynode==%mv_env%mp%source. LOGICAL :: close_local_unit_on_dealloc = .FALSE., close_global_unit_on_dealloc = .FALSE. !! if the local unit should be closed when this logger is deallocated !! whether the global unit should be closed when this logger is deallocated CHARACTER(len=default_string_length) :: suffix = "" !! a short string that is used as suffix in all the filenames created by this logger. Can be used to guarantee the !! uniqueness of generated filename CHARACTER(len=default_path_length) :: local_filename = "", global_filename = "" !! the root of the name of the file used for local logging (can be different from the name of the file corresponding to !! default_local_unit_nr, only the one used if the unit needs to be opened) !! the root of the name of the file used for global logging (can be different from the name of the file corresponding to !! default_global_unit_nr, only the one used if the unit needs to be opened) TYPE(dbcsr_mp_obj) :: mp_env = dbcsr_mp_obj() !! the parallel environment for the output. TYPE(dbcsr_iteration_info_type), POINTER :: iter_info => NULL() END TYPE dbcsr_logger_type TYPE dbcsr_logger_p_type TYPE(dbcsr_logger_type), POINTER :: p => Null() END TYPE dbcsr_logger_p_type ! ************************************************************************************************** TYPE default_logger_stack_type TYPE(dbcsr_logger_type), POINTER :: dbcsr_default_logger => Null() END TYPE default_logger_stack_type INTEGER, PRIVATE :: stack_pointer = 0 INTEGER, PARAMETER, PRIVATE :: max_stack_pointer = 10 TYPE(default_logger_stack_type), SAVE, DIMENSION(max_stack_pointer) :: default_logger_stack INTEGER, SAVE, PRIVATE :: last_logger_id_nr = 0 CONTAINS FUNCTION dbcsr_default_logger_stack_size() RESULT(res) INTEGER :: res res = stack_pointer END FUNCTION dbcsr_default_logger_stack_size SUBROUTINE dbcsr_add_default_logger(logger) !! adds a default logger. !! MUST be called before logging occurs !! @note !! increments a stack of default loggers the latest one will be !! available within the program TYPE(dbcsr_logger_type), POINTER :: logger CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_default_logger', & routineP = moduleN//':'//routineN IF (stack_pointer + 1 > max_stack_pointer) THEN CALL dbcsr_abort(__LOCATION__, routineP// & "too many default loggers, increase max_stack_pointer in "//moduleN) END IF stack_pointer = stack_pointer + 1 NULLIFY (default_logger_stack(stack_pointer)%dbcsr_default_logger) default_logger_stack(stack_pointer)%dbcsr_default_logger => logger CALL dbcsr_logger_retain(logger) END SUBROUTINE dbcsr_add_default_logger SUBROUTINE dbcsr_rm_default_logger() !! the cousin of dbcsr_add_default_logger, decrements the stack, so that !! the default logger is what it has !! been IF (stack_pointer - 1 < 0) THEN CALL dbcsr_abort(__LOCATION__, moduleN//":dbcsr_rm_default_logger"// & "can not destroy default logger "//moduleN) END IF CALL dbcsr_logger_release(default_logger_stack(stack_pointer)%dbcsr_default_logger) NULLIFY (default_logger_stack(stack_pointer)%dbcsr_default_logger) stack_pointer = stack_pointer - 1 END SUBROUTINE dbcsr_rm_default_logger FUNCTION dbcsr_get_default_logger() RESULT(res) !! returns the default logger !! @note !! initializes the default loggers if necessary TYPE(dbcsr_logger_type), POINTER :: res IF (.NOT. stack_pointer > 0) THEN CALL dbcsr_abort(__LOCATION__, "dbcsr_log_handling:dbcsr_get_default_logger"// & "default logger not yet initialized (CALL dbcsr_init_default_logger)") END IF res => default_logger_stack(stack_pointer)%dbcsr_default_logger IF (.NOT. ASSOCIATED(res)) THEN CALL dbcsr_abort(__LOCATION__, "dbcsr_log_handling:dbcsr_get_default_logger"// & "default logger is null (released too much ?)") END IF END FUNCTION dbcsr_get_default_logger ! ================== log ================== SUBROUTINE dbcsr_logger_create(logger, mp_env, print_level, & default_global_unit_nr, default_local_unit_nr, global_filename, & local_filename, close_global_unit_on_dealloc, iter_info, & close_local_unit_on_dealloc, suffix, template_logger) !! initializes a logger !! @note !! the handling of *_filename, default_*_unit_nr, close_*_unit_on_dealloc !! tries to take the right decision with different inputs, and thus is a !! little complex. TYPE(dbcsr_logger_type), POINTER :: logger !! the logger to initialize TYPE(dbcsr_mp_obj), OPTIONAL :: mp_env !! the parallel environment (this is most likely the global parallel environment INTEGER, INTENT(in), OPTIONAL :: print_level, default_global_unit_nr, & default_local_unit_nr !! the level starting with which something is written (defaults to dbcsr_note_level) !! the default unit_nr for output (if not given, and no file is given defaults to the standard output) !! the default unit number for local (i.e. task) output. If not given defaults to a out.taskid file created upon CHARACTER(len=*), INTENT(in), OPTIONAL :: global_filename, local_filename !! a new file to open (can be given instead of the global_unit_nr) !! a new file to open (with suffix and mp_env%mp%mynode appended). Can be given instead of the default_local_unit_nr). the !! file is created only upon the first local logging request LOGICAL, INTENT(in), OPTIONAL :: close_global_unit_on_dealloc !! if the unit should be closed when the logger is deallocated (defaults to true if a local_filename is given, to false !! otherwise) TYPE(dbcsr_iteration_info_type), OPTIONAL, POINTER :: iter_info LOGICAL, INTENT(in), OPTIONAL :: close_local_unit_on_dealloc !! if the unit should be closed when the logger is deallocated (defaults to true) CHARACTER(len=*), INTENT(in), OPTIONAL :: suffix !! the suffix that should be added to all the generated filenames TYPE(dbcsr_logger_type), OPTIONAL, POINTER :: template_logger !! a logger from where to take the unspecified things CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_create', & routineP = moduleN//':'//routineN INTEGER :: stat ALLOCATE (logger, stat=stat) IF (stat /= 0) & DBCSR_ABORT(routineP//" could not ALLOCATE a logger") NULLIFY (logger%iter_info) logger%ref_count = 1 last_logger_id_nr = last_logger_id_nr + 1 logger%id_nr = last_logger_id_nr IF (PRESENT(template_logger)) THEN IF (template_logger%ref_count < 1) & DBCSR_ABORT(routineP//" template_logger%ref_count<1") logger%print_level = template_logger%print_level logger%default_global_unit_nr = template_logger%default_global_unit_nr logger%close_local_unit_on_dealloc = template_logger%close_local_unit_on_dealloc IF (logger%close_local_unit_on_dealloc) THEN logger%default_local_unit_nr = -1 ELSE logger%default_local_unit_nr = template_logger%default_local_unit_nr END IF logger%close_global_unit_on_dealloc = template_logger%close_global_unit_on_dealloc IF (logger%close_global_unit_on_dealloc) THEN logger%default_global_unit_nr = -1 ELSE logger%default_global_unit_nr = template_logger%default_global_unit_nr END IF logger%local_filename = template_logger%local_filename logger%global_filename = template_logger%global_filename logger%mp_env = template_logger%mp_env logger%suffix = template_logger%suffix logger%iter_info => template_logger%iter_info ELSE ! create a file if nothing is specified, one can also get the unit from the default logger ! which should have something reasonable as the argument is required in that case logger%default_global_unit_nr = -1 logger%close_global_unit_on_dealloc = .TRUE. logger%local_filename = "localLog" logger%global_filename = "mainLog" logger%print_level = dbcsr_note_level ! generate a file for default local logger ! except the ionode that should write to the default global logger logger%default_local_unit_nr = -1 logger%close_local_unit_on_dealloc = .TRUE. logger%suffix = "" END IF IF (PRESENT(mp_env)) logger%mp_env = mp_env IF (.NOT. ASSOCIATED(logger%mp_env%mp)) & DBCSR_ABORT(routineP//" mp env not associated") IF (logger%mp_env%mp%refcount < 1) & DBCSR_ABORT(routineP//" mp_env%ref_count<1") logger%mp_env%mp%refcount = logger%mp_env%mp%refcount + 1 IF (PRESENT(print_level)) logger%print_level = print_level IF (PRESENT(default_global_unit_nr)) & logger%default_global_unit_nr = default_global_unit_nr IF (PRESENT(global_filename)) THEN logger%global_filename = global_filename logger%close_global_unit_on_dealloc = .TRUE. logger%default_global_unit_nr = -1 END IF IF (PRESENT(close_global_unit_on_dealloc)) THEN logger%close_global_unit_on_dealloc = close_global_unit_on_dealloc IF (PRESENT(default_global_unit_nr) .AND. PRESENT(global_filename) .AND. & (.NOT. close_global_unit_on_dealloc)) THEN logger%default_global_unit_nr = default_global_unit_nr END IF END IF IF (PRESENT(default_local_unit_nr)) & logger%default_local_unit_nr = default_local_unit_nr IF (PRESENT(local_filename)) THEN logger%local_filename = local_filename logger%close_local_unit_on_dealloc = .TRUE. logger%default_local_unit_nr = -1 END IF IF (PRESENT(suffix)) logger%suffix = suffix IF (PRESENT(close_local_unit_on_dealloc)) THEN logger%close_local_unit_on_dealloc = close_local_unit_on_dealloc IF (PRESENT(default_local_unit_nr) .AND. PRESENT(local_filename) .AND. & (.NOT. close_local_unit_on_dealloc)) THEN logger%default_local_unit_nr = default_local_unit_nr END IF END IF IF (logger%default_local_unit_nr == -1) THEN IF (logger%mp_env%mp%mynode == logger%mp_env%mp%source) THEN logger%default_local_unit_nr = logger%default_global_unit_nr logger%close_local_unit_on_dealloc = .FALSE. END IF END IF IF (PRESENT(iter_info)) logger%iter_info => iter_info IF (ASSOCIATED(logger%iter_info)) THEN CALL dbcsr_iteration_info_retain(logger%iter_info) ELSE CALL dbcsr_iteration_info_create(logger%iter_info, "") END IF END SUBROUTINE dbcsr_logger_create SUBROUTINE dbcsr_logger_retain(logger) !! retains the given logger (to be called to keep a shared copy of !! the logger) TYPE(dbcsr_logger_type), POINTER :: logger !! the logger to retain CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_retain', & routineP = moduleN//':'//routineN IF (.NOT. ASSOCIATED(logger)) & DBCSR_ABORT(routineP//" logger not associated") IF (logger%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") logger%ref_count = logger%ref_count + 1 END SUBROUTINE dbcsr_logger_retain SUBROUTINE dbcsr_logger_release(logger) !! releases this logger TYPE(dbcsr_logger_type), POINTER :: logger !! the logger to release CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_release', & routineP = moduleN//':'//routineN IF (ASSOCIATED(logger)) THEN IF (logger%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") logger%ref_count = logger%ref_count - 1 IF (logger%ref_count == 0) THEN IF (logger%close_global_unit_on_dealloc .AND. & logger%default_global_unit_nr >= 0) THEN CALL close_file(logger%default_global_unit_nr) logger%close_global_unit_on_dealloc = .FALSE. logger%default_global_unit_nr = -1 END IF IF (logger%close_local_unit_on_dealloc .AND. & logger%default_local_unit_nr >= 0) THEN CALL close_file(logger%default_local_unit_nr) logger%close_local_unit_on_dealloc = .FALSE. logger%default_local_unit_nr = -1 END IF CALL dbcsr_mp_release(logger%mp_env) CALL dbcsr_iteration_info_release(logger%iter_info) DEALLOCATE (logger) END IF END IF END SUBROUTINE dbcsr_logger_release FUNCTION dbcsr_logger_would_log(logger, level) RESULT(res) !! this function can be called to check if the logger would log !! a message with the given level from the given source !! you should use this function if you do direct logging !! (without using dbcsr_logger_log), or if you want to know if the generation !! of some costly log info is necessary TYPE(dbcsr_logger_type), POINTER :: logger !! the logger you want to log in INTEGER, INTENT(in) :: level !! describes the of the message: dbcsr_fatal_level(3), dbcsr_failure_level(2), dbcsr_warning_level(1), dbcsr_note_level(0). LOGICAL :: res CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_would_log', & routineP = moduleN//':'//routineN TYPE(dbcsr_logger_type), POINTER :: lggr lggr => logger IF (.NOT. ASSOCIATED(lggr)) lggr => dbcsr_get_default_logger() IF (lggr%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") res = level >= lggr%print_level END FUNCTION dbcsr_logger_would_log FUNCTION dbcsr_logger_get_unit_nr(logger, local) RESULT(res) !! returns the unit nr for the requested kind of log. TYPE(dbcsr_logger_type), POINTER :: logger !! the logger you want to log in LOGICAL, INTENT(in), OPTIONAL :: local !! if true returns a local logger (one per task), otherwise returns a global logger (only the process with !! mp_env%mp%mynode== mp_env%mp%source should write to the global logger). Defaults to false INTEGER :: res res = dbcsr_logger_get_default_unit_nr(logger, local=local) END FUNCTION dbcsr_logger_get_unit_nr FUNCTION dbcsr_logger_get_default_io_unit(logger) RESULT(res) !! returns the unit nr for the ionode (-1 on all other processors) !! skips as well checks if the procs calling this function is not the ionode TYPE(dbcsr_logger_type), OPTIONAL, POINTER :: logger !! the logger you want to log in INTEGER :: res TYPE(dbcsr_logger_type), POINTER :: local_logger IF (PRESENT(logger)) THEN local_logger => logger ELSE IF (stack_pointer == 0) THEN res = -1 ! edge case: default logger not yet/anymore available RETURN ELSE local_logger => dbcsr_get_default_logger() END IF res = dbcsr_logger_get_default_unit_nr(local_logger, local=.FALSE., skip_not_ionode=.TRUE.) END FUNCTION dbcsr_logger_get_default_io_unit ! *************************** dbcsr_logger_type settings *************************** SUBROUTINE dbcsr_logger_set_log_level(logger, level) !! changes the logging level. Log messages with a level less than the one !! given wo not be printed. TYPE(dbcsr_logger_type), POINTER :: logger !! the logger to change INTEGER, INTENT(in) :: level !! the new logging level for the logger CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_set_log_level', & routineP = moduleN//':'//routineN IF (.NOT. ASSOCIATED(logger)) & DBCSR_ABORT(routineP//" logger not associated") IF (logger%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") logger%print_level = level END SUBROUTINE dbcsr_logger_set_log_level RECURSIVE FUNCTION dbcsr_logger_get_default_unit_nr(logger, local, skip_not_ionode) RESULT(res) !! asks the default unit number of the given logger. !! try to use dbcsr_logger_get_unit_nr TYPE(dbcsr_logger_type), OPTIONAL, POINTER :: logger !! the logger you want info from LOGICAL, INTENT(in), OPTIONAL :: local, skip_not_ionode !! if you want the local unit nr (defaults to false) INTEGER :: res CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_get_default_unit_nr', & routineP = moduleN//':'//routineN CHARACTER(len=default_path_length) :: filename, host_name INTEGER :: iostat, pid LOGICAL :: loc, skip TYPE(dbcsr_logger_type), POINTER :: lggr loc = .TRUE. skip = .FALSE. IF (PRESENT(logger)) THEN lggr => logger ELSE NULLIFY (lggr) END IF IF (.NOT. ASSOCIATED(lggr)) lggr => dbcsr_get_default_logger() IF (lggr%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") IF (PRESENT(local)) loc = local IF (PRESENT(skip_not_ionode)) skip = skip_not_ionode IF (.NOT. loc) THEN IF (lggr%default_global_unit_nr <= 0) THEN IF (lggr%mp_env%mp%mynode == lggr%mp_env%mp%source) THEN CALL dbcsr_logger_generate_filename(lggr, filename, lggr%global_filename, & ".out", local=.FALSE.) CALL open_file(TRIM(filename), file_status="unknown", & file_action="WRITE", file_position="APPEND", & unit_number=lggr%default_global_unit_nr) ELSE IF (.NOT. skip) THEN lggr%default_global_unit_nr = dbcsr_logger_get_default_unit_nr(lggr, .TRUE.) lggr%close_global_unit_on_dealloc = .FALSE. ELSE lggr%default_global_unit_nr = -1 lggr%close_global_unit_on_dealloc = .FALSE. END IF END IF IF ((lggr%mp_env%mp%mynode /= lggr%mp_env%mp%source) .AND. (.NOT. skip)) THEN WRITE (UNIT=lggr%default_global_unit_nr, FMT='(/,T2,A)', IOSTAT=iostat) & ' *** WARNING non ionode asked for global logger ***' IF (iostat /= 0) THEN CALL m_getpid(pid) CALL m_hostnm(host_name) PRINT *, " *** Error trying to WRITE to the local logger ***" PRINT *, " *** MPI_id = ", lggr%mp_env%mp%mynode PRINT *, " *** MPI_Communicator = ", lggr%mp_env%mp%mp_group%get_handle() PRINT *, " *** PID = ", pid PRINT *, " *** Hostname = "//TRIM(host_name) CALL print_stack(default_output_unit) ELSE CALL print_stack(lggr%default_global_unit_nr) END IF END IF res = lggr%default_global_unit_nr ELSE IF (lggr%default_local_unit_nr <= 0) THEN CALL dbcsr_logger_generate_filename(lggr, filename, lggr%local_filename, & ".out", local=.TRUE.) CALL open_file(TRIM(filename), file_status="unknown", & file_action="WRITE", & file_position="APPEND", & unit_number=lggr%default_local_unit_nr) WRITE (UNIT=lggr%default_local_unit_nr, FMT='(/,T2,A,I0,A,I0,A)', IOSTAT=iostat) & '*** Local logger file of MPI task ', lggr%mp_env%mp%mynode, & ' in communicator ', lggr%mp_env%mp%mp_group%get_handle(), ' ***' IF (iostat == 0) THEN CALL m_getpid(pid) CALL m_hostnm(host_name) WRITE (UNIT=lggr%default_local_unit_nr, FMT='(T2,A,I0)', IOSTAT=iostat) & '*** PID = ', pid, & '*** Hostname = '//host_name CALL print_stack(lggr%default_local_unit_nr) END IF IF (iostat /= 0) THEN CALL m_getpid(pid) CALL m_hostnm(host_name) PRINT *, " *** Error trying to WRITE to the local logger ***" PRINT *, " *** MPI_id = ", lggr%mp_env%mp%mynode PRINT *, " *** MPI_Communicator = ", lggr%mp_env%mp%mp_group%get_handle() PRINT *, " *** PID = ", pid PRINT *, " *** Hostname = "//TRIM(host_name) CALL print_stack(default_output_unit) END IF END IF res = lggr%default_local_unit_nr END IF END FUNCTION dbcsr_logger_get_default_unit_nr SUBROUTINE dbcsr_logger_generate_filename(logger, res, root, postfix, & local) !! generates a unique filename (ie adding eventual suffixes and !! process ids) !! @note !! this should be a function returning a variable length string. !! All spaces are moved to the end of the string. !! Not fully optimized: result must be a little longer than the !! resulting compressed filename TYPE(dbcsr_logger_type), POINTER :: logger CHARACTER(len=*), INTENT(inout) :: res !! the resulting string CHARACTER(len=*), INTENT(in) :: root, postfix !! the start of filename !! the end of the name LOGICAL, INTENT(in), OPTIONAL :: local !! if the name should be local to this task (defaults to false) CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_generate_filename', & routineP = moduleN//':'//routineN LOGICAL :: loc TYPE(dbcsr_logger_type), POINTER :: lggr loc = .FALSE. res = ' ' lggr => logger IF (.NOT. ASSOCIATED(lggr)) lggr => dbcsr_get_default_logger() IF (lggr%ref_count < 1) & DBCSR_ABORT(routineP//" logger%ref_count<1") IF (PRESENT(local)) loc = local IF (loc) THEN res = TRIM(root)//TRIM(lggr%suffix)//'_p'// & dbcsr_to_string(lggr%mp_env%mp%mynode)//postfix ELSE res = TRIM(root)//TRIM(lggr%suffix)//postfix END IF CALL compress(res, full=.TRUE.) END SUBROUTINE dbcsr_logger_generate_filename SUBROUTINE dbcsr_logger_set(logger, local_filename, global_filename) !! sets various attributes of the given logger TYPE(dbcsr_logger_type), POINTER :: logger !! the logger you want to change CHARACTER(len=*), INTENT(in), OPTIONAL :: local_filename, global_filename !! the root of the name of the file used for local logging !! the root of the name of the file used for global logging CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_logger_set', & routineP = moduleN//':'//routineN IF (.NOT. ASSOCIATED(logger)) & DBCSR_ABORT(routineP//" unassociated logger") IF (PRESENT(local_filename)) logger%local_filename = local_filename IF (PRESENT(global_filename)) logger%global_filename = global_filename END SUBROUTINE dbcsr_logger_set FUNCTION dbcsr_int_to_string(i) RESULT(res) !! converts an int to a string !! (should be a variable length string, but that does not work with !! all the compilers) INTEGER, INTENT(in) :: i !! the integer to convert CHARACTER(len=6) :: res CHARACTER(len=6) :: t_res INTEGER :: iostat REAL(KIND=dp) :: tmp_r iostat = 0 IF (i > 999999 .OR. i < -99999) THEN tmp_r = i WRITE (t_res, fmt='(es6.1)', iostat=iostat) tmp_r ELSE WRITE (t_res, fmt='(i6)', iostat=iostat) i END IF res = t_res IF (iostat /= 0) THEN PRINT *, "dbcsr_int_to_string ioerror", iostat CALL print_stack(dbcsr_logger_get_default_unit_nr()) END IF END FUNCTION dbcsr_int_to_string FUNCTION dbcsr_real_dp_to_string(val) RESULT(res) !! convert a double precision real in a string !! (should be a variable length string, but that does not work with !! all the compilers) REAL(KIND=dp), INTENT(in) :: val !! the number to convert CHARACTER(len=11) :: res WRITE (res, '(es11.4)') val END FUNCTION dbcsr_real_dp_to_string FUNCTION dbcsr_logical_to_string(val) RESULT(res) !! convert a logical in a string ('T' or 'F') LOGICAL, INTENT(in) :: val !! the number to convert CHARACTER(len=1) :: res IF (val) THEN res = 'T' ELSE res = 'F' END IF END FUNCTION dbcsr_logical_to_string END MODULE dbcsr_log_handling dbcsr-2.8.0/src/core/dbcsr_methods.F000066400000000000000000001005101472627742600173020ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_methods !! Base methods on DBCSR data structures USE dbcsr_array_types, ONLY: array_data, & array_release USE dbcsr_btree, ONLY: btree_delete, & btree_new USE dbcsr_data_methods, ONLY: dbcsr_data_get_size, & dbcsr_data_release USE dbcsr_kinds, ONLY: default_string_length USE dbcsr_mpiwrap, ONLY: mp_comm_free USE dbcsr_ptr_util, ONLY: memory_deallocate USE dbcsr_types, ONLY: & dbcsr_1d_array_type, dbcsr_2d_array_type, dbcsr_data_obj, dbcsr_distribution_obj, & dbcsr_imagedistribution_obj, dbcsr_imagedistribution_type, dbcsr_memtype_type, & dbcsr_mp_obj, dbcsr_mutable_obj, dbcsr_type, dbcsr_type_antihermitian, & dbcsr_type_antisymmetric, dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_hermitian, dbcsr_type_invalid, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_8, dbcsr_type_symmetric, dbcsr_work_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_methods' INTEGER, PUBLIC, SAVE :: dbcsr_matrix_counter = 111111 PUBLIC :: dbcsr_release PUBLIC :: dbcsr_valid_index PUBLIC :: dbcsr_release_locals PUBLIC :: dbcsr_distribution, & dbcsr_get_matrix_type, dbcsr_get_data_type, dbcsr_get_replication_type, & dbcsr_row_block_sizes, dbcsr_col_block_sizes, & dbcsr_nblkrows_total, dbcsr_nblkcols_total, dbcsr_nfullrows_total, & dbcsr_nfullcols_total, dbcsr_nblkcols_local, dbcsr_nblkrows_local, & dbcsr_max_row_size, dbcsr_max_col_size, & dbcsr_get_index_memory_type, dbcsr_get_data_memory_type, & dbcsr_name, dbcsr_setname, dbcsr_get_data_size, & dbcsr_use_mutable, dbcsr_wm_use_mutable, dbcsr_has_symmetry, & dbcsr_get_nze, dbcsr_nfullrows_local, dbcsr_nfullcols_local PUBLIC :: dbcsr_get_data_size_used PUBLIC :: dbcsr_col_block_offsets, dbcsr_row_block_offsets PUBLIC :: dbcsr_data_area PUBLIC :: dbcsr_get_num_blocks PUBLIC :: dbcsr_blk_row_size, dbcsr_blk_column_size, & dbcsr_blk_row_offset, dbcsr_blk_col_offset PUBLIC :: dbcsr_destroy_array PUBLIC :: dbcsr_image_dist_init, dbcsr_image_dist_hold, dbcsr_image_dist_release PUBLIC :: dbcsr_mutable_init, dbcsr_mutable_new, dbcsr_mutable_destroy, & dbcsr_mutable_release, & dbcsr_mutable_instantiated PUBLIC :: dbcsr_distribution_release PUBLIC :: dbcsr_mp_release, dbcsr_mp_grid_remove ! For the 1-D and 2-D arrays INTERFACE dbcsr_destroy_array MODULE PROCEDURE dbcsr_destroy_1d_array, dbcsr_destroy_2d_array END INTERFACE CONTAINS PURE FUNCTION dbcsr_valid_index(matrix) RESULT(valid_index) !! Returns whether the index structure of the matrix is valid. TYPE(dbcsr_type), INTENT(IN) :: matrix !! verify index validity of this matrix LOGICAL :: valid_index !! index validity valid_index = matrix%valid END FUNCTION dbcsr_valid_index RECURSIVE SUBROUTINE dbcsr_release(matrix) !! Releases a reference for a DBCSR matrix !! If there are no references left, the matrix is destroyed. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix matrix%refcount = matrix%refcount - 1 IF (matrix%refcount .EQ. 0) THEN CALL dbcsr_destroy(matrix) END IF END SUBROUTINE dbcsr_release RECURSIVE SUBROUTINE dbcsr_destroy(matrix, force) !! Deallocates and destroys a matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix LOGICAL, INTENT(IN), OPTIONAL :: force !! force deallocation CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_destroy' INTEGER :: error_handle LOGICAL :: force_all ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) force_all = .FALSE. IF (PRESENT(force)) force_all = force IF (.NOT. force_all .AND. matrix%refcount .NE. 0) & DBCSR_WARN("You should not destroy referenced matrix.") IF (force_all .AND. matrix%refcount .GT. 1) & DBCSR_WARN("You should not destroy referenced matrix.") IF (force_all .OR. matrix%refcount .EQ. 0) THEN IF (ASSOCIATED(matrix%wms)) & DBCSR_WARN("Destroying unfinalized matrix") IF (ASSOCIATED(matrix%index)) THEN CALL memory_deallocate(matrix%index, matrix%index_memory_type) END IF CALL dbcsr_data_release(matrix%data_area) CALL array_release(matrix%row_blk_size) CALL array_release(matrix%col_blk_size) CALL array_release(matrix%row_blk_offset) CALL array_release(matrix%col_blk_offset) CALL dbcsr_distribution_release(matrix%dist) CALL dbcsr_release_locals(matrix) matrix%valid = .FALSE. matrix%refcount = 0 END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_destroy SUBROUTINE dbcsr_distribution_release(dist) !! Releases and potentially destroys a distribution TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist ! --------------------------------------------------------------------------- IF (ASSOCIATED(dist%d)) THEN dist%d%refcount = dist%d%refcount - 1 IF (dist%d%refcount .EQ. 0) THEN CALL array_release(dist%d%row_dist_block) CALL array_release(dist%d%col_dist_block) CALL array_release(dist%d%local_rows) CALL array_release(dist%d%local_cols) CALL dbcsr_mp_release(dist%d%mp_env) IF (dist%d%has_thread_dist) & CALL array_release(dist%d%thread_dist) CALL array_release(dist%d%row_map) CALL array_release(dist%d%col_map) CALL dbcsr_dist_release_locals(dist) DEALLOCATE (dist%d) END IF END IF END SUBROUTINE dbcsr_distribution_release SUBROUTINE dbcsr_dist_release_locals(dist) TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist INTEGER :: i IF (dist%d%has_other_l_rows) THEN DO i = LBOUND(dist%d%other_l_rows, 1), UBOUND(dist%d%other_l_rows, 1) CALL array_release(dist%d%other_l_rows(i)) END DO DEALLOCATE (dist%d%other_l_rows) END IF IF (dist%d%has_other_l_cols) THEN DO i = LBOUND(dist%d%other_l_cols, 1), UBOUND(dist%d%other_l_cols, 1) CALL array_release(dist%d%other_l_cols(i)) END DO DEALLOCATE (dist%d%other_l_cols) END IF IF (dist%d%has_global_row_map) THEN CALL array_release(dist%d%global_row_map) END IF IF (dist%d%has_global_col_map) THEN CALL array_release(dist%d%global_col_map) END IF dist%d%has_other_l_rows = .FALSE. dist%d%has_other_l_cols = .FALSE. dist%d%has_global_row_map = .FALSE. dist%d%has_global_col_map = .FALSE. END SUBROUTINE dbcsr_dist_release_locals SUBROUTINE dbcsr_mp_release(mp_env) !! Releases and potentially destroys an mp_env TYPE(dbcsr_mp_obj), INTENT(INOUT) :: mp_env !! multiprocessor environment ! --------------------------------------------------------------------------- IF (ASSOCIATED(mp_env%mp)) THEN mp_env%mp%refcount = mp_env%mp%refcount - 1 IF (mp_env%mp%refcount .LE. 0) THEN CALL dbcsr_mp_grid_remove(mp_env) DEALLOCATE (mp_env%mp%pgrid) DEALLOCATE (mp_env%mp) END IF END IF END SUBROUTINE dbcsr_mp_release SUBROUTINE dbcsr_mp_grid_remove(mp_env) !! Removes an MPI cartesian process grid TYPE(dbcsr_mp_obj), INTENT(INOUT) :: mp_env !! multiprocessor environment IF (mp_env%mp%subgroups_defined) THEN CALL mp_comm_free(mp_env%mp%prow_group) CALL mp_comm_free(mp_env%mp%pcol_group) END IF END SUBROUTINE dbcsr_mp_grid_remove SUBROUTINE dbcsr_release_locals(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix IF (matrix%has_local_rows) & CALL array_release(matrix%local_rows) IF (matrix%has_global_rows) & CALL array_release(matrix%global_rows) IF (matrix%has_local_cols) & CALL array_release(matrix%local_cols) IF (matrix%has_global_cols) & CALL array_release(matrix%global_cols) matrix%has_local_rows = .FALSE. matrix%has_global_rows = .FALSE. matrix%has_local_cols = .FALSE. matrix%has_global_cols = .FALSE. END SUBROUTINE dbcsr_release_locals ! SUBROUTINE dbcsr_release_vlocals (matrix) ! TYPE(dbcsr_type), INTENT(INOUT) :: matrix ! ! IF (matrix%has_local_vrows) & ! CALL array_release (matrix%local_vrows) ! IF (matrix%has_global_vrows) & ! CALL array_release (matrix%global_vrows) ! IF (matrix%has_local_vcols) & ! CALL array_release (matrix%local_vcols) ! IF (matrix%has_global_vcols) & ! CALL array_release (matrix%global_vcols) ! matrix%has_local_vrows = .FALSE. ! matrix%has_global_vrows = .FALSE. ! matrix%has_local_vcols = .FALSE. ! matrix%has_global_vcols = .FALSE. ! END SUBROUTINE dbcsr_release_vlocals ! ! Pertaining to the dbcsr matrix. FUNCTION dbcsr_nblkrows_total(matrix) RESULT(nblkrows_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkrows_total nblkrows_total = matrix%nblkrows_total END FUNCTION dbcsr_nblkrows_total FUNCTION dbcsr_nblkcols_total(matrix) RESULT(nblkcols_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkcols_total nblkcols_total = matrix%nblkcols_total END FUNCTION dbcsr_nblkcols_total FUNCTION dbcsr_nfullrows_total(matrix) RESULT(nfullrows_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullrows_total nfullrows_total = matrix%nfullrows_total END FUNCTION dbcsr_nfullrows_total FUNCTION dbcsr_nfullcols_total(matrix) RESULT(nfullcols_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullcols_total nfullcols_total = matrix%nfullcols_total END FUNCTION dbcsr_nfullcols_total FUNCTION dbcsr_nblkrows_local(matrix) RESULT(nblkrows_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkrows_local nblkrows_local = matrix%nblkrows_local END FUNCTION dbcsr_nblkrows_local FUNCTION dbcsr_nblkcols_local(matrix) RESULT(nblkcols_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkcols_local nblkcols_local = matrix%nblkcols_local END FUNCTION dbcsr_nblkcols_local FUNCTION dbcsr_nfullrows_local(matrix) RESULT(nfullrows_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullrows_local nfullrows_local = matrix%nfullrows_local END FUNCTION dbcsr_nfullrows_local FUNCTION dbcsr_nfullcols_local(matrix) RESULT(nfullcols_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullcols_local nfullcols_local = matrix%nfullcols_local END FUNCTION dbcsr_nfullcols_local FUNCTION dbcsr_max_row_size(matrix) RESULT(max_row_size) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: max_row_size max_row_size = matrix%max_rbs END FUNCTION dbcsr_max_row_size FUNCTION dbcsr_max_col_size(matrix) RESULT(max_col_size) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: max_col_size max_col_size = matrix%max_cbs END FUNCTION dbcsr_max_col_size FUNCTION dbcsr_distribution(matrix) RESULT(distribution) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_distribution_obj) :: distribution distribution = matrix%dist END FUNCTION dbcsr_distribution FUNCTION dbcsr_name(matrix) RESULT(name) TYPE(dbcsr_type), INTENT(IN) :: matrix CHARACTER(len=default_string_length) :: name name = matrix%name END FUNCTION dbcsr_name SUBROUTINE dbcsr_setname(matrix, newname) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CHARACTER(len=*), INTENT(IN) :: newname matrix%name = newname END SUBROUTINE dbcsr_setname PURE FUNCTION dbcsr_wm_use_mutable(wm) RESULT(use_mutable) !! Returns whether this work matrix uses the mutable type TYPE(dbcsr_work_type), INTENT(IN) :: wm !! work matrix LOGICAL :: use_mutable !! use the mutable and not append-only working structures ! --------------------------------------------------------------------------- use_mutable = dbcsr_mutable_instantiated(wm%mutable) END FUNCTION dbcsr_wm_use_mutable PURE FUNCTION dbcsr_use_mutable(matrix) RESULT(use_mutable) !! Returns whether work matrices should use the mutable data type TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix LOGICAL :: use_mutable !! use the mutable and not append-only working structures ! --------------------------------------------------------------------------- use_mutable = matrix%work_mutable END FUNCTION dbcsr_use_mutable FUNCTION dbcsr_row_block_sizes(matrix) RESULT(row_blk_sizes) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_blk_sizes row_blk_sizes => array_data(matrix%row_blk_size) END FUNCTION dbcsr_row_block_sizes FUNCTION dbcsr_col_block_sizes(matrix) RESULT(col_blk_sizes) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_sizes col_blk_sizes => array_data(matrix%col_blk_size) END FUNCTION dbcsr_col_block_sizes FUNCTION dbcsr_col_block_offsets(matrix) RESULT(col_blk_offsets) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_offsets col_blk_offsets => array_data(matrix%col_blk_offset) END FUNCTION dbcsr_col_block_offsets FUNCTION dbcsr_row_block_offsets(matrix) RESULT(row_blk_offsets) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_blk_offsets row_blk_offsets => array_data(matrix%row_blk_offset) END FUNCTION dbcsr_row_block_offsets PURE FUNCTION dbcsr_blk_row_size(matrix, row) RESULT(row_size) !! Returns the blocked row size of a row !! This routine is optimized for speed and no checks are performed. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row !! row number INTEGER :: row_size !! blocked row size row_size = matrix%row_blk_size%low%data(row) END FUNCTION dbcsr_blk_row_size PURE FUNCTION dbcsr_blk_row_offset(matrix, row) RESULT(row_offset) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: row INTEGER :: row_offset row_offset = matrix%row_blk_offset%low%data(row) END FUNCTION dbcsr_blk_row_offset PURE FUNCTION dbcsr_blk_column_size(matrix, column) RESULT(column_size) !! Returns the blocked column size of a column !! This routine is optimized for speed and no checks are performed. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: column !! column number INTEGER :: column_size !! blocked row size column_size = matrix%col_blk_size%low%data(column) END FUNCTION dbcsr_blk_column_size PURE FUNCTION dbcsr_blk_col_offset(matrix, col) RESULT(col_offset) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: col INTEGER :: col_offset col_offset = matrix%col_blk_offset%low%data(col) END FUNCTION dbcsr_blk_col_offset FUNCTION dbcsr_data_area(matrix) RESULT(data_area) !! Returns the data area TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix from which to get data TYPE(dbcsr_data_obj) :: data_area !! data area data_area = matrix%data_area END FUNCTION dbcsr_data_area PURE FUNCTION dbcsr_get_matrix_type(matrix) RESULT(matrix_type) !! Returns the matrix type TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix CHARACTER :: matrix_type !! matrix_type (see dbcsr_types.F for possible values) matrix_type = dbcsr_type_invalid IF (matrix%symmetry) THEN IF ((.NOT. matrix%negate_real) .AND. matrix%negate_imaginary) THEN matrix_type = dbcsr_type_hermitian ELSEIF (matrix%negate_real .AND. (.NOT. matrix%negate_imaginary)) THEN matrix_type = dbcsr_type_antihermitian ELSEIF (matrix%negate_real .AND. matrix%negate_imaginary) THEN matrix_type = dbcsr_type_antisymmetric ELSEIF ((.NOT. matrix%negate_real) .AND. (.NOT. matrix%negate_imaginary)) THEN matrix_type = dbcsr_type_symmetric END IF ELSE matrix_type = dbcsr_type_no_symmetry END IF END FUNCTION dbcsr_get_matrix_type PURE FUNCTION dbcsr_has_symmetry(matrix) RESULT(has_symmetry) !! Whether matrix has symmetry TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix LOGICAL :: has_symmetry !! matrix has symmetry has_symmetry = matrix%symmetry END FUNCTION dbcsr_has_symmetry PURE FUNCTION dbcsr_get_replication_type(matrix) RESULT(repl_type) !! Returns the data type stored in the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix CHARACTER :: repl_type !! repl_type (see dbcsr_types.F for possible values) repl_type = matrix%replication_type END FUNCTION dbcsr_get_replication_type PURE FUNCTION dbcsr_get_data_type(matrix) RESULT(data_type) !! Returns the data type stored in the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix INTEGER :: data_type !! data_type (see dbcsr_types.F for possible values) data_type = matrix%data_type END FUNCTION dbcsr_get_data_type FUNCTION dbcsr_get_data_memory_type(matrix) & RESULT(memory_type) !! Returns the type of memory used for data in the matrix !! @note It returns the declared data type, not the actually used type TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix TYPE(dbcsr_memtype_type) :: memory_type !! memory type used for data memory_type = matrix%data_memory_type END FUNCTION dbcsr_get_data_memory_type FUNCTION dbcsr_get_index_memory_type(matrix) RESULT(memory_type) !! Returns the type of memory used for the index in the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! query this matrix TYPE(dbcsr_memtype_type) :: memory_type !! memory type used for the index memory_type = matrix%index_memory_type END FUNCTION dbcsr_get_index_memory_type ! PURE FUNCTION uses_special_memory_matrix (matrix) RESULT (uses_special) ! !! Returns whether the matrix uses specially-allocated memory ! TYPE(dbcsr_type), INTENT(IN) :: matrix ! !! query this matrix ! LOGICAL :: uses_special ! !! whether the matrix uses specially allocated memory ! ! uses_special = matrix%data_memory_type .NE. dbcsr_memory_default ! END FUNCTION uses_special_memory_matrix ! ! ! PURE FUNCTION uses_special_memory_area (area) RESULT (uses_special) ! !! Returns whether the data area uses special-allocated memory ! TYPE(dbcsr_data_obj), INTENT(IN) :: area ! !! query this data area ! LOGICAL :: uses_special ! !! whether the data area uses specially allocated memory ! ! IF (ASSOCIATED (area%d)) THEN ! uses_special = area%d%memory_type .NE. dbcsr_memory_default ! ELSE ! uses_special = .FALSE. ! ENDIF ! END FUNCTION uses_special_memory_area ! FUNCTION dbcsr_get_data_size(matrix) RESULT(data_size) !! Returns the allocated data size of a DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix INTEGER :: data_size !! size of data INTEGER :: data_type data_size = 0 data_type = dbcsr_get_data_type(matrix) IF (data_type .NE. dbcsr_type_real_8 .AND. & data_type .NE. dbcsr_type_real_4 .AND. & data_type .NE. dbcsr_type_complex_8 .AND. & data_type .NE. dbcsr_type_complex_4) DBCSR_ABORT("Incorrect data type") data_size = dbcsr_data_get_size(matrix%data_area) END FUNCTION dbcsr_get_data_size FUNCTION dbcsr_get_data_size_used(matrix) RESULT(data_size) !! Count actual data storage used for matrix data. TYPE(dbcsr_type), INTENT(IN) :: matrix !! Count data of this matrix INTEGER :: data_size !! Data size used by matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_data_size_used' INTEGER :: blk, col, error_handle, nze, row INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes !type(dbcsr_iterator_type) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) row_blk_sizes => dbcsr_row_block_sizes(matrix) col_blk_sizes => dbcsr_col_block_sizes(matrix) data_size = 0 !$OMP DO DO row = 1, matrix%nblkrows_total DO blk = matrix%row_p(row) + 1, matrix%row_p(row + 1) col = matrix%col_i(blk) IF (matrix%blk_p(blk) .NE. 0) THEN nze = row_blk_sizes(row)*col_blk_sizes(col) data_size = data_size + nze END IF END DO END DO !$OMP END DO CALL timestop(error_handle) END FUNCTION dbcsr_get_data_size_used PURE FUNCTION dbcsr_get_num_blocks(matrix) RESULT(num_blocks) !! Returns the number of blocks in the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix from which to get data INTEGER :: num_blocks num_blocks = matrix%nblks END FUNCTION dbcsr_get_num_blocks PURE FUNCTION dbcsr_get_nze(matrix) RESULT(num_nze) !! Returns the number of non-zero elements in the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix from which to get data INTEGER :: num_nze num_nze = matrix%nze END FUNCTION dbcsr_get_nze ! ************************************************************************************************** ! Arrays ! ************************************************************************************************** SUBROUTINE dbcsr_destroy_1d_array(marray) !! Releases all matrices in a 1-d array. TYPE(dbcsr_1d_array_type), INTENT(INOUT) :: marray !! matrix array INTEGER :: i ! --------------------------------------------------------------------------- DO i = LBOUND(marray%mats, 1), UBOUND(marray%mats, 1) CALL dbcsr_destroy(marray%mats(i), force=.TRUE.) END DO CALL dbcsr_image_dist_release(marray%image_dist) DEALLOCATE (marray%mats) END SUBROUTINE dbcsr_destroy_1d_array SUBROUTINE dbcsr_destroy_2d_array(marray) !! Releases all matrices in 2-d array. TYPE(dbcsr_2d_array_type), INTENT(INOUT) :: marray !! matrix array INTEGER :: col, row ! --------------------------------------------------------------------------- DO row = LBOUND(marray%mats, 1), UBOUND(marray%mats, 1) DO col = LBOUND(marray%mats, 2), UBOUND(marray%mats, 2) CALL dbcsr_destroy(marray%mats(row, col), force=.TRUE.) END DO END DO CALL dbcsr_image_dist_release(marray%image_dist) DEALLOCATE (marray%mats) END SUBROUTINE dbcsr_destroy_2d_array SUBROUTINE dbcsr_image_dist_release(imgdist) !! Releases a reference to and possible deallocates an image !! distribution TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist IF (ASSOCIATED(imgdist%i)) THEN imgdist%i%refcount = imgdist%i%refcount - 1 IF (imgdist%i%refcount .EQ. 0) THEN CALL dbcsr_destroy_image_dist(imgdist%i) DEALLOCATE (imgdist%i) END IF END IF END SUBROUTINE dbcsr_image_dist_release SUBROUTINE dbcsr_image_dist_hold(imgdist) !! Retains a reference to an image distribution TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist imgdist%i%refcount = imgdist%i%refcount + 1 END SUBROUTINE dbcsr_image_dist_hold SUBROUTINE dbcsr_image_dist_init(imgdist) !! Initialized an image distribution !! !! Akin to nullify. TYPE(dbcsr_imagedistribution_obj), INTENT(OUT) :: imgdist NULLIFY (imgdist%i) END SUBROUTINE dbcsr_image_dist_init SUBROUTINE dbcsr_destroy_image_dist(imgdist) !! Destroys a DBCSR distribution for a matrix multiplication based on !! the right matrix TYPE(dbcsr_imagedistribution_type), INTENT(INOUT) :: imgdist !! product distribution repetition INTEGER :: i ! --------------------------------------------------------------------------- CALL array_release(imgdist%row_image) CALL array_release(imgdist%col_image) CALL dbcsr_distribution_release(imgdist%main) ! CALL array_release(imgdist%vrow_dist) CALL array_release(imgdist%vcol_dist) ! IF (imgdist%has_other_vl_rows) THEN DO i = LBOUND(imgdist%other_vl_rows, 1), UBOUND(imgdist%other_vl_rows, 1) CALL array_release(imgdist%other_vl_rows(i)) END DO DEALLOCATE (imgdist%other_vl_rows) imgdist%has_other_vl_rows = .FALSE. END IF ! IF (imgdist%has_other_vl_cols) THEN DO i = LBOUND(imgdist%other_vl_cols, 1), UBOUND(imgdist%other_vl_cols, 1) CALL array_release(imgdist%other_vl_cols(i)) END DO DEALLOCATE (imgdist%other_vl_cols) imgdist%has_other_vl_cols = .FALSE. END IF ! IF (imgdist%has_global_vrow_map) THEN CALL array_release(imgdist%global_vrow_map) END IF IF (imgdist%has_global_vcol_map) THEN CALL array_release(imgdist%global_vcol_map) END IF END SUBROUTINE dbcsr_destroy_image_dist ! ************************************************************************************************** ! Mutable data ! ************************************************************************************************** SUBROUTINE dbcsr_mutable_init(mutable) !! Initializes a mutable data type TYPE(dbcsr_mutable_obj), INTENT(OUT) :: mutable !! mutable data NULLIFY (mutable%m) END SUBROUTINE dbcsr_mutable_init SUBROUTINE dbcsr_mutable_destroy(mutable) !! Destroys a mutable data type TYPE(dbcsr_mutable_obj), INTENT(INOUT) :: mutable !! mutable data ! --------------------------------------------------------------------------- IF (ASSOCIATED(mutable%m)) THEN CALL btree_delete(mutable%m%btree_s) CALL btree_delete(mutable%m%btree_d) CALL btree_delete(mutable%m%btree_c) CALL btree_delete(mutable%m%btree_z) DEALLOCATE (mutable%m) END IF NULLIFY (mutable%m) END SUBROUTINE dbcsr_mutable_destroy SUBROUTINE dbcsr_mutable_release(mutable) !! Unregisters a reference to the mutable data type !! The object is destroy when there is no reference to it left. TYPE(dbcsr_mutable_obj), INTENT(INOUT) :: mutable !! mutable data ! --------------------------------------------------------------------------- IF (.NOT. ASSOCIATED(mutable%m)) & DBCSR_ABORT("Mutable data area not instantiated") mutable%m%refcount = mutable%m%refcount - 1 IF (mutable%m%refcount .EQ. 0) THEN CALL dbcsr_mutable_destroy(mutable) END IF END SUBROUTINE dbcsr_mutable_release SUBROUTINE dbcsr_mutable_new(mutable, data_type) !! Creates a new mutable instance. TYPE(dbcsr_mutable_obj), INTENT(INOUT) :: mutable !! mutable data INTEGER, INTENT(IN) :: data_type !! data type to be stored here (see dbcsr_types for possibilities) ! --------------------------------------------------------------------------- IF (ASSOCIATED(mutable%m)) & DBCSR_ABORT("Mutable data area already instantiated") IF (data_type .NE. dbcsr_type_real_4 & .AND. data_type .NE. dbcsr_type_real_8 & .AND. data_type .NE. dbcsr_type_complex_4 & .AND. data_type .NE. dbcsr_type_complex_8) & DBCSR_ABORT("Invalid data type") ALLOCATE (mutable%m) mutable%m%refcount = 1 mutable%m%data_type = data_type CALL btree_new(mutable%m%btree_s) CALL btree_new(mutable%m%btree_d) CALL btree_new(mutable%m%btree_c) CALL btree_new(mutable%m%btree_z) END SUBROUTINE dbcsr_mutable_new PURE FUNCTION dbcsr_mutable_instantiated(mutable) RESULT(instantiated) !! Unregisters a reference to the mutable data type !! The object is destroy when there is no reference to it left. TYPE(dbcsr_mutable_obj), INTENT(IN) :: mutable !! mutable data LOGICAL :: instantiated !! whether the object is instantiated ! --------------------------------------------------------------------------- instantiated = ASSOCIATED(mutable%m) END FUNCTION dbcsr_mutable_instantiated END MODULE dbcsr_methods dbcsr-2.8.0/src/core/dbcsr_print_messages.F000066400000000000000000000126651472627742600206770ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_print_messages !! Perform an abnormal program termination. !! @note These routines are low-level and thus provide also an error recovery !! when dependencies do not allow the use of the error logger. Only !! the master (root) process will dump, if para_env is available and !! properly specified. Otherwise (without any information about the !! parallel environment) most likely more than one process or even all !! processes will send their error dump to the default output unit. #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_print_messages' PUBLIC :: print_message CONTAINS SUBROUTINE print_message(message, output_unit, declev, before, after) !! Perform a basic blocking of the text in message and print it !! optionally decorated with a frame of stars as defined by declev. !! @note !! after : Number of empty lines after the message. !! before : Number of empty lines before the message. !! declev : Decoration level (0,1,2, ... star lines). !! message : String with the message text. !! output_unit: Logical unit number of output unit. CHARACTER(LEN=*), INTENT(IN) :: message INTEGER, INTENT(IN) :: output_unit INTEGER, INTENT(IN), OPTIONAL :: declev, before, after INTEGER :: blank_lines_after, blank_lines_before, & decoration_level, i, ibreak, ipos1, & ipos2, maxrowlen, msglen, nrow, rowlen IF (PRESENT(after)) THEN blank_lines_after = MAX(after, 0) ELSE blank_lines_after = 1 END IF IF (PRESENT(before)) THEN blank_lines_before = MAX(before, 0) ELSE blank_lines_before = 1 END IF IF (PRESENT(declev)) THEN decoration_level = MAX(declev, 0) ELSE decoration_level = 0 END IF IF (decoration_level == 0) THEN rowlen = 78 ELSE rowlen = 70 END IF msglen = LEN_TRIM(message) ! Calculate number of rows nrow = msglen/(rowlen + 1) + 1 ! Calculate appropriate row length rowlen = MIN(msglen, rowlen) ! Generate the blank lines before the message DO i = 1, blank_lines_before WRITE (UNIT=output_unit, FMT="(A)") "" END DO ! Scan for the longest row ipos1 = 1 ipos2 = rowlen maxrowlen = 0 DO IF (ipos2 < msglen) THEN i = INDEX(message(ipos1:ipos2), " ", BACK=.TRUE.) IF (i == 0) THEN ibreak = ipos2 ELSE ibreak = ipos1 + i - 2 END IF ELSE ibreak = ipos2 END IF maxrowlen = MAX(maxrowlen, ibreak - ipos1 + 1) ipos1 = ibreak + 2 ipos2 = MIN(msglen, ipos1 + rowlen - 1) ! When the last row is processed, exit loop IF (ipos1 > msglen) EXIT END DO ! Generate the first set of star rows IF (decoration_level > 1) THEN DO i = 1, decoration_level - 1 WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("*", maxrowlen + 8) END DO END IF ! Break long messages ipos1 = 1 ipos2 = rowlen DO IF (ipos2 < msglen) THEN i = INDEX(message(ipos1:ipos2), " ", BACK=.TRUE.) IF (i == 0) THEN ibreak = ipos2 ELSE ibreak = ipos1 + i - 2 END IF ELSE ibreak = ipos2 END IF IF (decoration_level == 0) THEN WRITE (UNIT=output_unit, FMT="(T2,A)") message(ipos1:ibreak) ELSE IF (decoration_level > 0) THEN WRITE (UNIT=output_unit, FMT="(T2,A)") & "*** "//message(ipos1:ibreak)//REPEAT(" ", ipos1 + maxrowlen - ibreak)//"***" END IF ipos1 = ibreak + 2 ipos2 = MIN(msglen, ipos1 + rowlen - 1) ! When the last row is processed, exit loop IF (ipos1 > msglen) EXIT END DO ! Generate the second set star rows IF (decoration_level > 1) THEN DO i = 1, decoration_level - 1 WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("*", maxrowlen + 8) END DO END IF ! Generate the blank lines after the message DO i = 1, blank_lines_after WRITE (UNIT=output_unit, FMT="(A)") "" END DO END SUBROUTINE print_message END MODULE dbcsr_print_messages dbcsr-2.8.0/src/core/dbcsr_timings.F000066400000000000000000000457711472627742600173320ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_timings !! Timing routines for accounting USE dbcsr_base_hooks, ONLY: timeset_hook, & timestop_hook USE dbcsr_cuda_profiling, ONLY: cuda_nvtx_range_pop, & cuda_nvtx_range_push USE dbcsr_acc_devmem, ONLY: acc_devmem_info USE dbcsr_dict, ONLY: dict_destroy, & dict_get, & dict_i4tuple_callstat_item_type, & dict_init, & dict_items, & dict_set, & dict_size USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8 USE dbcsr_list, ONLY: & list_destroy, list_get, list_init, list_isready, list_peek, list_pop, list_push, & list_size, list_timerenv_type USE dbcsr_machine, ONLY: m_energy, & m_flush, & m_memory, & m_walltime USE dbcsr_timings_base_type, ONLY: call_stat_type, & callstack_entry_type, & routine_stat_type USE dbcsr_timings_types, ONLY: timer_env_type USE dbcsr_hip_profiling, ONLY: roctxRangePushA, & roctxRangePop USE ISO_C_BINDING, ONLY: C_NULL_CHAR #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: print_stack, timings_register_hooks ! these routines are currently only used by environment.F and f77_interface.F PUBLIC :: add_timer_env, rm_timer_env, get_timer_env PUBLIC :: timer_env_retain, timer_env_release PUBLIC :: timings_setup_tracing ! global variables CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_timings' TYPE(list_timerenv_type), SAVE, PRIVATE :: timers_stack !API (via pointer assignment to hook, PR67982, not meant to be called directly) PUBLIC :: timeset_handler, timestop_handler INTEGER, PUBLIC, PARAMETER :: default_timings_level = 1 INTEGER, PUBLIC, SAVE :: global_timings_level = default_timings_level CONTAINS SUBROUTINE timings_register_hooks() !! Registers handlers with base_hooks.F timeset_hook => timeset_handler timestop_hook => timestop_handler END SUBROUTINE timings_register_hooks SUBROUTINE add_timer_env(timer_env) !! adds the given timer_env to the top of the stack !! @note !! for each init_timer_env there should be the symmetric call to !! rm_timer_env TYPE(timer_env_type), OPTIONAL, POINTER :: timer_env TYPE(timer_env_type), POINTER :: timer_env_ IF (PRESENT(timer_env)) timer_env_ => timer_env IF (.NOT. PRESENT(timer_env)) CALL timer_env_create(timer_env_) IF (.NOT. ASSOCIATED(timer_env_)) & DBCSR_ABORT("add_timer_env: not associated") CALL timer_env_retain(timer_env_) IF (.NOT. list_isready(timers_stack)) CALL list_init(timers_stack) CALL list_push(timers_stack, timer_env_) END SUBROUTINE add_timer_env SUBROUTINE timer_env_create(timer_env) !! creates a new timer env TYPE(timer_env_type), POINTER :: timer_env INTEGER :: stat ALLOCATE (timer_env, stat=stat) IF (stat /= 0) & DBCSR_ABORT("timer_env_create: allocation failed") timer_env%ref_count = 0 timer_env%trace_max = -1 ! tracing disabled by default timer_env%trace_all = .FALSE. CALL dict_init(timer_env%routine_names) CALL dict_init(timer_env%callgraph) CALL list_init(timer_env%routine_stats) CALL list_init(timer_env%callstack) END SUBROUTINE timer_env_create SUBROUTINE rm_timer_env() !! removes the current timer env from the stack !! @note !! for each rm_timer_env there should have been the symmetric call to !! add_timer_env TYPE(timer_env_type), POINTER :: timer_env timer_env => list_pop(timers_stack) CALL timer_env_release(timer_env) IF (list_size(timers_stack) == 0) CALL list_destroy(timers_stack) END SUBROUTINE rm_timer_env FUNCTION get_timer_env() RESULT(timer_env) !! returns the current timer env from the stack TYPE(timer_env_type), POINTER :: timer_env timer_env => list_peek(timers_stack) END FUNCTION get_timer_env SUBROUTINE timer_env_retain(timer_env) !! retains the given timer env TYPE(timer_env_type), POINTER :: timer_env !! the timer env to retain IF (.NOT. ASSOCIATED(timer_env)) & DBCSR_ABORT("timer_env_retain: not associated") IF (timer_env%ref_count < 0) & DBCSR_ABORT("timer_env_retain: negative ref_count") timer_env%ref_count = timer_env%ref_count + 1 END SUBROUTINE timer_env_retain SUBROUTINE timer_env_release(timer_env) !! releases the given timer env TYPE(timer_env_type), POINTER :: timer_env !! the timer env to release INTEGER :: i TYPE(dict_i4tuple_callstat_item_type), & DIMENSION(:), POINTER :: ct_items TYPE(routine_stat_type), POINTER :: r_stat IF (.NOT. ASSOCIATED(timer_env)) & DBCSR_ABORT("timer_env_release: not associated") IF (timer_env%ref_count < 0) & DBCSR_ABORT("timer_env_release: negative ref_count") timer_env%ref_count = timer_env%ref_count - 1 IF (timer_env%ref_count > 0) RETURN ! No more references left - let's tear down this timer_env... DO i = 1, list_size(timer_env%routine_stats) r_stat => list_get(timer_env%routine_stats, i) DEALLOCATE (r_stat) END DO ct_items => dict_items(timer_env%callgraph) DO i = 1, SIZE(ct_items) DEALLOCATE (ct_items(i)%value) END DO DEALLOCATE (ct_items) CALL dict_destroy(timer_env%routine_names) CALL dict_destroy(timer_env%callgraph) CALL list_destroy(timer_env%callstack) CALL list_destroy(timer_env%routine_stats) DEALLOCATE (timer_env) END SUBROUTINE timer_env_release SUBROUTINE timeset_handler(routineN, handle) !! Start timer CHARACTER(LEN=*), INTENT(IN) :: routineN INTEGER, INTENT(OUT) :: handle CHARACTER(LEN=400) :: line, mystring CHARACTER(LEN=60) :: sformat CHARACTER(LEN=default_string_length) :: routine_name_dsl INTEGER :: routine_id, stack_size #if defined( __HIP_PROFILING ) INTEGER :: ret #endif INTEGER(KIND=int_8) :: cpumem, gpumem_free, gpumem_total TYPE(callstack_entry_type) :: cs_entry TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env !$OMP MASTER ! Default value, using a negative value when timing is not taken cs_entry%walltime_start = -HUGE(1.0_dp) cs_entry%energy_start = -HUGE(1.0_dp) ! routine_name_dsl = routineN ! converts to default_string_length routine_id = routine_name2id(routine_name_dsl) ! ! Take timings when the timings_level is appropriated IF (global_timings_level .NE. 0) THEN cs_entry%walltime_start = m_walltime() cs_entry%energy_start = m_energy() END IF timer_env => list_peek(timers_stack) IF (LEN_TRIM(routineN) > default_string_length) THEN DBCSR_ABORT('timings_timeset: routineN too long: "'//TRIM(routineN)//"'") END IF ! update routine r_stats r_stat => list_get(timer_env%routine_stats, routine_id) stack_size = list_size(timer_env%callstack) r_stat%total_calls = r_stat%total_calls + 1 r_stat%active_calls = r_stat%active_calls + 1 r_stat%stackdepth_accu = r_stat%stackdepth_accu + stack_size + 1 ! add routine to callstack cs_entry%routine_id = routine_id CALL list_push(timer_env%callstack, cs_entry) !..if debug mode echo the subroutine name IF ((timer_env%trace_all .OR. r_stat%trace) .AND. & (r_stat%total_calls < timer_env%trace_max)) THEN WRITE (sformat, *) "(A,A,", MAX(1, 3*stack_size - 4), "X,I4,1X,I6,1X,A,A)" WRITE (mystring, sformat) timer_env%trace_str, ">>", stack_size + 1, & r_stat%total_calls, TRIM(r_stat%routineN), " start" CALL acc_devmem_info(gpumem_free, gpumem_total) CALL m_memory(cpumem) WRITE (line, '(A,A,I0,A,A,I0,A)') TRIM(mystring), & " Hostmem: ", (cpumem + 1024**2 - 1)/1024**2, " MiB", & " GPUmem: ", (gpumem_total - gpumem_free)/1024**2, " MiB" WRITE (timer_env%trace_unit, *) TRIM(line) CALL m_flush(timer_env%trace_unit) END IF handle = routine_id #if defined( __CUDA_PROFILING ) CALL cuda_nvtx_range_push(routineN) #endif #if defined( __HIP_PROFILING ) ret = roctxRangePushA(routineN//C_NULL_CHAR) #endif !$OMP END MASTER END SUBROUTINE timeset_handler SUBROUTINE timestop_handler(handle) !! End timer INTEGER, INTENT(in) :: handle CHARACTER(LEN=400) :: line, mystring CHARACTER(LEN=60) :: sformat INTEGER :: routine_id, stack_size INTEGER(KIND=int_8) :: cpumem, gpumem_free, gpumem_total INTEGER, DIMENSION(2) :: routine_tuple REAL(KIND=dp) :: en_elapsed, en_now, wt_elapsed, wt_now TYPE(call_stat_type), POINTER :: c_stat TYPE(callstack_entry_type) :: cs_entry, prev_cs_entry TYPE(routine_stat_type), POINTER :: prev_stat, r_stat TYPE(timer_env_type), POINTER :: timer_env routine_id = handle !$OMP MASTER #if defined( __CUDA_PROFILING ) CALL cuda_nvtx_range_pop() #endif #if defined( __HIP_PROFILING ) CALL roctxRangePop() #endif timer_env => list_peek(timers_stack) cs_entry = list_pop(timer_env%callstack) r_stat => list_get(timer_env%routine_stats, cs_entry%routine_id) IF (handle /= cs_entry%routine_id) THEN PRINT *, "list_size(timer_env%callstack) ", list_size(timer_env%callstack), & " list_size(timers_stack) ", list_size(timers_stack), & " got handle ", handle, " expected routineid ", cs_entry%routine_id DBCSR_ABORT('mismatched timestop '//TRIM(r_stat%routineN)//' in routine timestop') END IF wt_elapsed = 0 en_elapsed = 0 ! Take timings only when the start time is >=0, i.e. the timings_level is appropriated IF (cs_entry%walltime_start .GE. 0) THEN wt_now = m_walltime() en_now = m_energy() ! add the elapsed time for this timeset/timestop to the time accumulator wt_elapsed = wt_now - cs_entry%walltime_start en_elapsed = en_now - cs_entry%energy_start END IF r_stat%active_calls = r_stat%active_calls - 1 ! if we're the last instance in the stack, we do the accounting of the total time IF (r_stat%active_calls == 0) THEN r_stat%incl_walltime_accu = r_stat%incl_walltime_accu + wt_elapsed r_stat%incl_energy_accu = r_stat%incl_energy_accu + en_elapsed END IF ! exclusive time we always sum, since children will correct this time with their total time r_stat%excl_walltime_accu = r_stat%excl_walltime_accu + wt_elapsed r_stat%excl_energy_accu = r_stat%excl_energy_accu + en_elapsed stack_size = list_size(timer_env%callstack) IF (stack_size > 0) THEN prev_cs_entry = list_peek(timer_env%callstack) prev_stat => list_get(timer_env%routine_stats, prev_cs_entry%routine_id) ! we fixup the clock of the caller prev_stat%excl_walltime_accu = prev_stat%excl_walltime_accu - wt_elapsed prev_stat%excl_energy_accu = prev_stat%excl_energy_accu - en_elapsed !update callgraph routine_tuple = (/prev_cs_entry%routine_id, routine_id/) c_stat => dict_get(timer_env%callgraph, routine_tuple, default_value=Null(c_stat)) IF (.NOT. ASSOCIATED(c_stat)) THEN ALLOCATE (c_stat) c_stat%total_calls = 0 c_stat%incl_walltime_accu = 0.0_dp c_stat%incl_energy_accu = 0.0_dp CALL dict_set(timer_env%callgraph, routine_tuple, c_stat) END IF c_stat%total_calls = c_stat%total_calls + 1 c_stat%incl_walltime_accu = c_stat%incl_walltime_accu + wt_elapsed c_stat%incl_energy_accu = c_stat%incl_energy_accu + en_elapsed END IF !..if debug mode echo the subroutine name IF ((timer_env%trace_all .OR. r_stat%trace) .AND. & (r_stat%total_calls < timer_env%trace_max)) THEN WRITE (sformat, *) "(A,A,", MAX(1, 3*stack_size - 4), "X,I4,1X,I6,1X,A,F12.3)" WRITE (mystring, sformat) timer_env%trace_str, "<<", stack_size + 1, & r_stat%total_calls, TRIM(r_stat%routineN), wt_elapsed CALL acc_devmem_info(gpumem_free, gpumem_total) CALL m_memory(cpumem) WRITE (line, '(A,A,I0,A,A,I0,A)') TRIM(mystring), & " Hostmem: ", (cpumem + 1024*1024 - 1)/(1024*1024), " MB", & " GPUmem: ", (gpumem_total - gpumem_free)/(1024*1024), " MB" WRITE (timer_env%trace_unit, *) TRIM(line) CALL m_flush(timer_env%trace_unit) END IF !$OMP END MASTER END SUBROUTINE timestop_handler SUBROUTINE timings_setup_tracing(trace_max, unit_nr, trace_str, routine_names) !! Set routine tracer INTEGER, INTENT(IN) :: trace_max, unit_nr !! maximum number of calls reported per routine. Setting this to zero disables tracing. !! output unit used for printing the trace-messages CHARACTER(len=13), INTENT(IN) :: trace_str !! short info-string which is printed along with every message CHARACTER(len=default_string_length), & DIMENSION(:), INTENT(IN), OPTIONAL :: routine_names !! List of routine-names. If provided only these routines will be traced. If not present all routines will traced. INTEGER :: i, routine_id TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env timer_env => list_peek(timers_stack) timer_env%trace_max = trace_max timer_env%trace_unit = unit_nr timer_env%trace_str = trace_str timer_env%trace_all = .TRUE. IF (.NOT. PRESENT(routine_names)) RETURN ! setup routine-specific tracing timer_env%trace_all = .FALSE. DO i = 1, SIZE(routine_names) routine_id = routine_name2id(routine_names(i)) r_stat => list_get(timer_env%routine_stats, routine_id) r_stat%trace = .TRUE. END DO END SUBROUTINE timings_setup_tracing SUBROUTINE print_stack(unit_nr) !! Print current routine stack INTEGER, INTENT(IN) :: unit_nr INTEGER :: i TYPE(callstack_entry_type) :: cs_entry TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env ! catch edge cases where timer_env is not yet/anymore available IF (.NOT. list_isready(timers_stack)) & RETURN IF (list_size(timers_stack) == 0) & RETURN timer_env => list_peek(timers_stack) WRITE (unit_nr, '(/,A,/)') " ===== Routine Calling Stack ===== " DO i = list_size(timer_env%callstack), 1, -1 cs_entry = list_get(timer_env%callstack, i) r_stat => list_get(timer_env%routine_stats, cs_entry%routine_id) WRITE (unit_nr, '(T10,I4,1X,A)') i, TRIM(r_stat%routineN) END DO CALL m_flush(unit_nr) END SUBROUTINE print_stack FUNCTION routine_name2id(routineN) RESULT(routine_id) !! Internal routine used by timeset_handler and timings_setup_tracing. !! If no routine with given name is found in timer_env%routine_names !! then a new entry is created. CHARACTER(LEN=default_string_length), INTENT(IN) :: routineN INTEGER :: routine_id INTEGER :: stat TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env timer_env => list_peek(timers_stack) routine_id = dict_get(timer_env%routine_names, routineN, default_value=-1) IF (routine_id /= -1) RETURN ! found an id - let's return it ! routine not found - let's create it ! enforce space free timer names, to make the output of trace/timings of a fixed number fields IF (INDEX(routineN(1:LEN_TRIM(routineN)), ' ') /= 0) THEN DBCSR_ABORT("timings_name2id: routineN contains spaces: "//routineN) END IF ! register routine_name_dsl with new routine_id routine_id = dict_size(timer_env%routine_names) + 1 CALL dict_set(timer_env%routine_names, routineN, routine_id) ALLOCATE (r_stat, stat=stat) IF (stat /= 0) & DBCSR_ABORT("timings_name2id: allocation failed") r_stat%routine_id = routine_id r_stat%routineN = routineN r_stat%active_calls = 0 r_stat%excl_walltime_accu = 0.0_dp r_stat%incl_walltime_accu = 0.0_dp r_stat%excl_energy_accu = 0.0_dp r_stat%incl_energy_accu = 0.0_dp r_stat%total_calls = 0 r_stat%stackdepth_accu = 0 r_stat%trace = .FALSE. CALL list_push(timer_env%routine_stats, r_stat) IF (list_size(timer_env%routine_stats) /= dict_size(timer_env%routine_names)) & DBCSR_ABORT("timings_name2id: assertion failed") END FUNCTION routine_name2id END MODULE dbcsr_timings dbcsr-2.8.0/src/core/dbcsr_timings_base_type.F000066400000000000000000000060761472627742600213600ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_timings_base_type !! Types used by timings.F and timings_report.F !! The types in this module are used within dict or list, which are !! in turn used in timer_env_type from timings_type.F !! Due to the fortran restriction on circular module-dependencies these !! "inner-types" had to go into a separate module. USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8 IMPLICIT NONE PRIVATE TYPE routine_stat_type INTEGER :: routine_id = -1 CHARACTER(len=default_string_length) :: routineN = "" REAL(kind=dp) :: excl_walltime_accu = -1.0_dp REAL(kind=dp) :: incl_walltime_accu = -1.0_dp REAL(kind=dp) :: excl_energy_accu = -1.0_dp REAL(kind=dp) :: incl_energy_accu = -1.0_dp INTEGER :: active_calls = -1 INTEGER :: total_calls = -1 INTEGER :: stackdepth_accu = -1 LOGICAL :: trace = .FALSE. END TYPE routine_stat_type TYPE call_stat_type INTEGER :: total_calls = -1 REAL(kind=dp) :: incl_walltime_accu = -1.0_dp REAL(kind=dp) :: incl_energy_accu = -1.0_dp END TYPE call_stat_type TYPE callstack_entry_type INTEGER :: routine_id = -1 REAL(kind=dp) :: walltime_start = -1.0_dp REAL(kind=dp) :: energy_start = -1.0_dp END TYPE callstack_entry_type TYPE routine_report_type CHARACTER(LEN=default_string_length) :: routineN = "" REAL(KIND=dp) :: max_icost = 0.0_dp REAL(KIND=dp) :: sum_icost = 0.0_dp REAL(KIND=dp) :: max_ecost = 0.0_dp REAL(KIND=dp) :: sum_ecost = 0.0_dp INTEGER :: max_irank = 0 INTEGER :: max_erank = 0 INTEGER(kind=int_8) :: max_total_calls = 0 INTEGER(kind=int_8) :: sum_total_calls = 0 INTEGER(kind=int_8) :: sum_stackdepth = 0 END TYPE routine_report_type PUBLIC :: routine_stat_type, call_stat_type, callstack_entry_type, routine_report_type END MODULE dbcsr_timings_base_type ! ************************************************************************************************** dbcsr-2.8.0/src/core/dbcsr_timings_report.F000066400000000000000000000360211472627742600207110ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_timings_report !! Timing routines for accounting USE dbcsr_dict, ONLY: dict_get, & dict_haskey, & dict_i4tuple_callstat_item_type, & dict_items USE dbcsr_files, ONLY: close_file, & open_file USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8 USE dbcsr_list, ONLY: list_destroy, & list_get, & list_init, & list_isready, & list_pop, & list_push, & list_size USE dbcsr_list_routinereport, ONLY: list_routinereport_type USE dbcsr_mpiwrap, ONLY: mp_bcast, & mp_max, & mp_maxloc, & mp_sum USE dbcsr_timings, ONLY: get_timer_env USE dbcsr_timings_base_type, ONLY: call_stat_type, & routine_report_type, & routine_stat_type USE dbcsr_timings_types, ONLY: timer_env_type USE dbcsr_toollib, ONLY: sort USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE INTEGER, PUBLIC, PARAMETER :: cost_type_time = 17, cost_type_energy = 18 PUBLIC :: timings_report_print, timings_report_callgraph CONTAINS SUBROUTINE timings_report_print(iw, r_timings, sort_by_self_time, cost_type, report_maxloc, mp_env) !! Print accumulated information on timers INTEGER, INTENT(IN) :: iw REAL(KIND=dp), INTENT(IN) :: r_timings LOGICAL, INTENT(IN) :: sort_by_self_time INTEGER, INTENT(IN) :: cost_type LOGICAL, INTENT(IN) :: report_maxloc TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env !! is needed to collect statistics from other nodes. TYPE(list_routinereport_type) :: reports TYPE(routine_report_type), POINTER :: r_report CALL list_init(reports) CALL collect_reports_from_ranks(reports, cost_type, mp_env) IF (list_size(reports) > 0 .AND. iw > 0) & CALL print_reports(reports, iw, r_timings, sort_by_self_time, cost_type, report_maxloc, mp_env) ! deallocate reports DO WHILE (list_size(reports) > 0) r_report => list_pop(reports) DEALLOCATE (r_report) END DO CALL list_destroy(reports) END SUBROUTINE timings_report_print SUBROUTINE collect_reports_from_ranks(reports, cost_type, mp_env) !! Collects the timing or energy reports from all MPI ranks. TYPE(list_routinereport_type), INTENT(INOUT) :: reports INTEGER, INTENT(IN) :: cost_type TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env CHARACTER(LEN=default_string_length) :: routineN INTEGER :: local_routine_id, sending_rank INTEGER, ALLOCATABLE, DIMENSION(:) :: collected REAL(KIND=dp) :: foobar REAL(KIND=dp), DIMENSION(2) :: dbuf TYPE(routine_report_type), POINTER :: r_report TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env NULLIFY (r_stat, r_report, timer_env) IF (.NOT. list_isready(reports)) & DBCSR_ABORT("BUG") timer_env => get_timer_env() ! make sure all functions have been called so that list_size(timer_env%routine_stats) ! and the actual dictionary are consistent in the loop below, preventing out of bounds. ! this hack makes sure they are called before routineN = "" CALL mp_bcast(routineN, 0, mp_env%mp%mp_group) sending_rank = 0 CALL mp_max(sending_rank, mp_env%mp%mp_group) CALL mp_sum(sending_rank, mp_env%mp%mp_group) foobar = 0.0_dp CALL mp_max(foobar, mp_env%mp%mp_group) dbuf = 0.0_dp CALL mp_maxloc(dbuf, mp_env%mp%mp_group) CALL mp_sum(foobar, mp_env%mp%mp_group) ! end hack ! Array collected is used as a bit field. ! It's of type integer in order to use the convenient MINLOC routine. ALLOCATE (collected(list_size(timer_env%routine_stats))) collected(:) = 0 DO ! does any rank have uncollected stats? sending_rank = -1 IF (.NOT. ALL(collected == 1)) sending_rank = mp_env%mp%mynode CALL mp_max(sending_rank, mp_env%mp%mp_group) IF (sending_rank < 0) EXIT ! every rank got all routines collected IF (sending_rank == mp_env%mp%mynode) THEN local_routine_id = MINLOC(collected, dim=1) r_stat => list_get(timer_env%routine_stats, local_routine_id) routineN = r_stat%routineN END IF CALL mp_bcast(routineN, sending_rank, mp_env%mp%mp_group) ! Create new report for routineN ALLOCATE (r_report) CALL list_push(reports, r_report) r_report%routineN = routineN ! If routineN was called on local node, add local stats IF (dict_haskey(timer_env%routine_names, routineN)) THEN local_routine_id = dict_get(timer_env%routine_names, routineN) collected(local_routine_id) = 1 r_stat => list_get(timer_env%routine_stats, local_routine_id) r_report%max_total_calls = r_stat%total_calls r_report%sum_total_calls = r_stat%total_calls r_report%sum_stackdepth = r_stat%stackdepth_accu SELECT CASE (cost_type) CASE (cost_type_energy) r_report%max_icost = r_stat%incl_energy_accu r_report%sum_icost = r_stat%incl_energy_accu r_report%max_ecost = r_stat%excl_energy_accu r_report%sum_ecost = r_stat%excl_energy_accu CASE (cost_type_time) r_report%max_icost = r_stat%incl_walltime_accu r_report%sum_icost = r_stat%incl_walltime_accu r_report%max_ecost = r_stat%excl_walltime_accu r_report%sum_ecost = r_stat%excl_walltime_accu CASE DEFAULT DBCSR_ABORT("BUG") END SELECT END IF ! collect stats of routineN via MPI CALL mp_max(r_report%max_total_calls, mp_env%mp%mp_group) CALL mp_sum(r_report%sum_total_calls, mp_env%mp%mp_group) CALL mp_sum(r_report%sum_stackdepth, mp_env%mp%mp_group) ! get value and rank of the maximum inclusive cost dbuf = (/r_report%max_icost, REAL(mp_env%mp%mynode, KIND=dp)/) CALL mp_maxloc(dbuf, mp_env%mp%mp_group) r_report%max_icost = dbuf(1) r_report%max_irank = INT(dbuf(2)) CALL mp_sum(r_report%sum_icost, mp_env%mp%mp_group) ! get value and rank of the maximum exclusive cost dbuf = (/r_report%max_ecost, REAL(mp_env%mp%mynode, KIND=dp)/) CALL mp_maxloc(dbuf, mp_env%mp%mp_group) r_report%max_ecost = dbuf(1) r_report%max_erank = INT(dbuf(2)) CALL mp_sum(r_report%sum_ecost, mp_env%mp%mp_group) END DO END SUBROUTINE collect_reports_from_ranks SUBROUTINE print_reports(reports, iw, threshold, sort_by_exclusiv_cost, cost_type, report_maxloc, mp_env) !! Print the collected reports TYPE(list_routinereport_type), INTENT(IN) :: reports INTEGER, INTENT(IN) :: iw REAL(KIND=dp), INTENT(IN) :: threshold LOGICAL, INTENT(IN) :: sort_by_exclusiv_cost INTEGER, INTENT(IN) :: cost_type LOGICAL, INTENT(IN) :: report_maxloc TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env CHARACTER(LEN=4) :: label CHARACTER(LEN=default_string_length) :: fmt, title INTEGER :: decimals, i, j, num_routines INTEGER, ALLOCATABLE, DIMENSION(:) :: indices REAL(KIND=dp) :: asd, maxcost, mincost REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: max_costs TYPE(routine_report_type), POINTER :: r_report_i, r_report_j NULLIFY (r_report_i, r_report_j) IF (.NOT. list_isready(reports)) & DBCSR_ABORT("BUG") ! are we printing timing or energy ? SELECT CASE (cost_type) CASE (cost_type_energy) title = "E N E R G Y" label = "ENER" CASE (cost_type_time) title = "T I M I N G" label = "TIME" CASE DEFAULT DBCSR_ABORT("BUG") END SELECT ! write banner WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79) WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-" WRITE (UNIT=iw, FMT="(T2,A,T35,A,T80,A)") "-", TRIM(title), "-" WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-" WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79) IF (report_maxloc) THEN WRITE (UNIT=iw, FMT="(T2,A,T35,A,T41,A,T45,2A18,A8)") & "SUBROUTINE", "CALLS", " ASD", "SELF "//label, "TOTAL "//label, "MAXRANK" ELSE WRITE (UNIT=iw, FMT="(T2,A,T35,A,T41,A,T45,2A18)") & "SUBROUTINE", "CALLS", " ASD", "SELF "//label, "TOTAL "//label END IF WRITE (UNIT=iw, FMT="(T33,A)") & "MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM" ! sort statistics num_routines = list_size(reports) ALLOCATE (max_costs(num_routines)) DO i = 1, num_routines r_report_i => list_get(reports, i) IF (sort_by_exclusiv_cost) THEN max_costs(i) = r_report_i%max_ecost ELSE max_costs(i) = r_report_i%max_icost END IF END DO ALLOCATE (indices(num_routines)) CALL sort(max_costs, num_routines, indices) maxcost = MAXVAL(max_costs) mincost = maxcost*threshold ! adjust fmt dynamically based on the max walltime. ! few clocks have more than 3 digits resolution, so stop there decimals = 3 IF (maxcost >= 10000) decimals = 2 IF (maxcost >= 100000) decimals = 1 IF (maxcost >= 1000000) decimals = 0 IF (report_maxloc) THEN WRITE (UNIT=fmt, FMT="(A,I0,A)") & "(T2,A30,1X,I7,1X,F4.1,4(1X,F8.", decimals, "),I8)" ELSE WRITE (UNIT=fmt, FMT="(A,I0,A)") & "(T2,A30,1X,I7,1X,F4.1,4(1X,F8.", decimals, "))" END IF !write output DO i = num_routines, 1, -1 IF (max_costs(i) >= mincost) THEN j = indices(i) r_report_j => list_get(reports, j) ! average stack depth asd = REAL(r_report_j%sum_stackdepth, KIND=dp)/ & REAL(MAX(1_int_8, r_report_j%sum_total_calls), KIND=dp) IF (report_maxloc) THEN WRITE (UNIT=iw, FMT=fmt) & ADJUSTL(r_report_j%routineN(1:31)), & r_report_j%max_total_calls, & asd, & r_report_j%sum_ecost/mp_env%mp%numnodes, & r_report_j%max_ecost, & r_report_j%sum_icost/mp_env%mp%numnodes, & r_report_j%max_icost, & r_report_j%max_erank ELSE WRITE (UNIT=iw, FMT=fmt) & ADJUSTL(r_report_j%routineN(1:31)), & r_report_j%max_total_calls, & asd, & r_report_j%sum_ecost/mp_env%mp%numnodes, & r_report_j%max_ecost, & r_report_j%sum_icost/mp_env%mp%numnodes, & r_report_j%max_icost END IF END IF END DO WRITE (UNIT=iw, FMT="(T2,A,/)") REPEAT("-", 79) END SUBROUTINE print_reports SUBROUTINE timings_report_callgraph(filename) !! Write accumulated callgraph information as cachegrind-file. !! http://kcachegrind.sourceforge.net/cgi-bin/show.cgi/KcacheGrindCalltreeFormat CHARACTER(len=*), INTENT(in) :: filename INTEGER, PARAMETER :: E = 1000, T = 100000 INTEGER :: i, unit TYPE(call_stat_type), POINTER :: c_stat TYPE(dict_i4tuple_callstat_item_type), & DIMENSION(:), POINTER :: ct_items TYPE(routine_stat_type), POINTER :: r_stat TYPE(timer_env_type), POINTER :: timer_env CALL open_file(file_name=filename, file_status="REPLACE", file_action="WRITE", & file_form="FORMATTED", unit_number=unit) timer_env => get_timer_env() ! use outermost routine as total runtime r_stat => list_get(timer_env%routine_stats, 1) WRITE (UNIT=unit, FMT="(A)") "events: Walltime Energy" WRITE (UNIT=unit, FMT="(A,I0,1X,I0)") "summary: ", & INT(T*r_stat%incl_walltime_accu, KIND=int_8), & INT(E*r_stat%incl_energy_accu, KIND=int_8) DO i = 1, list_size(timer_env%routine_stats) r_stat => list_get(timer_env%routine_stats, i) WRITE (UNIT=unit, FMT="(A,I0,A,A)") "fn=(", r_stat%routine_id, ") ", r_stat%routineN WRITE (UNIT=unit, FMT="(A,I0,1X,I0)") "1 ", & INT(T*r_stat%excl_walltime_accu, KIND=int_8), & INT(E*r_stat%excl_energy_accu, KIND=int_8) END DO ct_items => dict_items(timer_env%callgraph) DO i = 1, SIZE(ct_items) c_stat => ct_items(i)%value WRITE (UNIT=unit, FMT="(A,I0,A)") "fn=(", ct_items(i)%key(1), ")" WRITE (UNIT=unit, FMT="(A,I0,A)") "cfn=(", ct_items(i)%key(2), ")" WRITE (UNIT=unit, FMT="(A,I0,A)") "calls=", c_stat%total_calls, " 1" WRITE (UNIT=unit, FMT="(A,I0,1X,I0)") "1 ", & INT(T*c_stat%incl_walltime_accu, KIND=int_8), & INT(E*c_stat%incl_energy_accu, KIND=int_8) END DO DEALLOCATE (ct_items) CALL close_file(unit_number=unit, file_status="KEEP") END SUBROUTINE timings_report_callgraph END MODULE dbcsr_timings_report dbcsr-2.8.0/src/core/dbcsr_timings_types.F000066400000000000000000000043661472627742600205510ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_timings_types !! Types used by timings.F and timings_report.F !! Due to the fortran restriction on circular module-dependencies !! the types, which are used through dict or list had to go !! into the separate module timings_base_type.F USE dbcsr_dict, ONLY: dict_i4tuple_callstat_type, & dict_str_i4_type USE dbcsr_list_callstackentry, ONLY: list_callstackentry_type USE dbcsr_list_routinestat, ONLY: list_routinestat_type IMPLICIT NONE PRIVATE TYPE timer_env_type INTEGER :: ref_count = -1 TYPE(dict_str_i4_type) :: routine_names = dict_str_i4_type() TYPE(list_routinestat_type) :: routine_stats = list_routinestat_type() TYPE(list_callstackentry_type) :: callstack = list_callstackentry_type() TYPE(dict_i4tuple_callstat_type) :: callgraph = dict_i4tuple_callstat_type() INTEGER :: trace_max = -1 INTEGER :: trace_unit = -1 CHARACTER(len=13) :: trace_str = "" LOGICAL :: trace_all = .FALSE. END TYPE timer_env_type PUBLIC :: timer_env_type END MODULE dbcsr_timings_types ! ************************************************************************************************** dbcsr-2.8.0/src/core/dbcsr_types.F000066400000000000000000000730321472627742600170130ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_types !! DBCSR data types USE dbcsr_array_types, ONLY: array_i1d_obj USE dbcsr_btree, ONLY: btree_i8_cp2d, & btree_i8_dp2d, & btree_i8_sp2d, & btree_i8_zp2d USE dbcsr_data_types, ONLY: & dbcsr_data_area_type, dbcsr_data_obj, dbcsr_datatype_sizeof, dbcsr_memtype_default, & dbcsr_memtype_type, dbcsr_scalar_type, dbcsr_type_complex_4, dbcsr_type_complex_4_2d, & dbcsr_type_complex_8, dbcsr_type_complex_8_2d, dbcsr_type_complex_default, & dbcsr_type_int_4, dbcsr_type_real_4, dbcsr_type_real_4_2d, dbcsr_type_real_8, & dbcsr_type_real_8_2d, dbcsr_type_real_default USE dbcsr_kinds, ONLY: default_string_length, & int_8 USE dbcsr_mpiwrap, ONLY: mp_comm_type, mp_comm_null IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_types' PUBLIC :: dbcsr_type, & dbcsr_scalar_type, & dbcsr_data_obj, & dbcsr_data_area_type, & dbcsr_work_type, & dbcsr_1d_array_type, & dbcsr_2d_array_type, & dbcsr_mp_obj, & dbcsr_distribution_obj, & dbcsr_imagedistribution_type, & dbcsr_imagedistribution_obj, & dbcsr_iterator, & dbcsr_mutable_obj, & dbcsr_type_p PUBLIC :: dbcsr_meta_size PUBLIC :: dbcsr_slot_size, & dbcsr_slot_row_p, & dbcsr_slot_col_i, & dbcsr_slot_blk_p, & dbcsr_slot_thr_c, & dbcsr_slot_coo_l, & dbcsr_slot_nblks, & dbcsr_slot_nze, & dbcsr_slot_dense, & dbcsr_slot_nblkrows_total, & dbcsr_slot_nblkcols_total, & dbcsr_slot_nfullrows_total, & dbcsr_slot_nfullcols_total, & dbcsr_slot_nblkrows_local, & dbcsr_slot_nblkcols_local, & dbcsr_slot_nfullrows_local, & dbcsr_slot_nfullcols_local, & dbcsr_slot_type, & dbcsr_slot_home_prow, & dbcsr_slot_home_pcol, & dbcsr_slot_home_rowi, & dbcsr_slot_home_coli, & dbcsr_slot_home_vprow, & dbcsr_slot_home_vpcol, & dbcsr_num_slots PUBLIC :: dbcsr_mpi_size_limits PUBLIC :: dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_real_default, dbcsr_type_complex_default, & dbcsr_type_real_4_2d, dbcsr_type_real_8_2d, & dbcsr_type_complex_4_2d, dbcsr_type_complex_8_2d, & dbcsr_type_int_4 PUBLIC :: dbcsr_datatype_sizeof PUBLIC :: dbcsr_memtype_type, & dbcsr_memtype_default PUBLIC :: dbcsr_type_invalid, dbcsr_type_no_symmetry, dbcsr_type_symmetric, & dbcsr_type_antisymmetric, dbcsr_type_hermitian, dbcsr_type_antihermitian PUBLIC :: dbcsr_no_transpose, dbcsr_transpose, dbcsr_conjugate_transpose PUBLIC :: dbcsr_repl_none, dbcsr_repl_row, dbcsr_repl_col, dbcsr_repl_full PUBLIC :: dbcsr_filter_frobenius PUBLIC :: dbcsr_norm_frobenius, dbcsr_norm_maxabsnorm, & dbcsr_norm_gershgorin, dbcsr_norm_column PUBLIC :: dbcsr_func_inverse, dbcsr_func_tanh, dbcsr_func_dtanh, & dbcsr_func_ddtanh, dbcsr_func_artanh, dbcsr_func_inverse_special, & dbcsr_func_spread_from_zero, & dbcsr_func_sin, & dbcsr_func_dsin, & dbcsr_func_ddsin, & dbcsr_func_asin, & dbcsr_func_truncate, & dbcsr_func_cos PUBLIC :: dbcsr_2d_array_obj PUBLIC :: dbcsr_mpi_statistics_type TYPE dbcsr_mp_type !! A processor (process) grid distribution INTEGER :: mynode = -1 !! my processor/node (process) number INTEGER :: numnodes = -1 !! number of processors/nodes (processes) INTEGER :: myprow = -1 !! my process grid row INTEGER :: mypcol = -1 !! my process grid column TYPE(mp_comm_type) :: mp_group = mp_comm_null !! message-passing group ID INTEGER, DIMENSION(:, :), POINTER, CONTIGUOUS :: pgrid => Null() !! processor grid INTEGER :: refcount = 0 !! reference counter LOGICAL :: subgroups_defined = .FALSE. !! whether the subgroups are defined TYPE(mp_comm_type) :: prow_group = mp_comm_null !! per-process-row communicator TYPE(mp_comm_type) :: pcol_group = mp_comm_null !! pre-process-column communicator INTEGER :: source = -1 END TYPE dbcsr_mp_type TYPE dbcsr_mp_obj !! Wrapper for the dbcsr_mp_type TYPE(dbcsr_mp_type), POINTER :: mp => Null() !! pointer to a dbcsr_mp_type instance END TYPE dbcsr_mp_obj TYPE dbcsr_distribution_type !! Matrix distribution on the processor grid TYPE(array_i1d_obj) :: row_dist_block = array_i1d_obj(), col_dist_block = array_i1d_obj() !! standard row distributions of matrix elements' rows into processor grid rows !! standard column distributions of matrix elements' columns into processor grid columns TYPE(array_i1d_obj) :: local_rows = array_i1d_obj(), local_cols = array_i1d_obj() !! list of rows local to the processor grid row !! list of columns local to the processor grid column INTEGER :: max_row_dist = -1, max_col_dist = -1 TYPE(array_i1d_obj), DIMENSION(:), POINTER :: other_l_rows => Null() !! local rows for each process row TYPE(array_i1d_obj), DIMENSION(:), POINTER :: other_l_cols => Null() !! local columns for each process column LOGICAL :: has_other_l_rows = .FALSE. !! other_rows is defined LOGICAL :: has_other_l_cols = .FALSE. !! other_cols is defined TYPE(array_i1d_obj) :: global_row_map = array_i1d_obj() !! mapping from rows to sequence in local rows (global to local mapping) TYPE(array_i1d_obj) :: global_col_map = array_i1d_obj() !! mapping from rows to sequence in local columns (global to local mapping) LOGICAL :: has_global_row_map = .FALSE. !! whether other_row_map is defined LOGICAL :: has_global_col_map = .FALSE. !! whether other_col_map is defined TYPE(array_i1d_obj) :: row_map = array_i1d_obj() !! distribution map for rows TYPE(array_i1d_obj) :: col_map = array_i1d_obj() !! distribution map for columns LOGICAL :: has_thread_dist = .FALSE. TYPE(array_i1d_obj) :: thread_dist = array_i1d_obj() !! thread distribution (of the rows) INTEGER :: num_threads = -1 !! number of threads in the environment TYPE(dbcsr_mp_obj) :: mp_env = dbcsr_mp_obj() !! multiprocessor environment on which the distribution is based INTEGER :: refcount = 0 !! reference counter END TYPE dbcsr_distribution_type TYPE dbcsr_distribution_obj TYPE(dbcsr_distribution_type), POINTER :: d => Null() END TYPE dbcsr_distribution_obj TYPE dbcsr_imagedistribution_type !! Image distributions are used to map incompatible processor row and !! column distributions. !! Used to ease storage or transfer between two different-sizes !! sets. For example, if there are 4 real processor rows that are !! mapped to 8 "virtual" processor rows, then there are two images for !! every real processor row. TYPE(dbcsr_distribution_obj) :: main = dbcsr_distribution_obj() !! the main distribution TYPE(array_i1d_obj) :: row_image = array_i1d_obj() !! distribution of matrix elements' rows into image rows TYPE(array_i1d_obj) :: col_image = array_i1d_obj() !! distribution of matrix elements' columns into image columns INTEGER :: row_decimation = -1 !! Number of imaged rows mapped to a real row INTEGER :: col_decimation = -1 !! Number of imaged columns mapped to a real column INTEGER :: row_multiplicity = -1 !! Number of real rows mapped to a virtual row INTEGER :: col_multiplicity = -1 !! Number of real columns mapped to a virtual column TYPE(array_i1d_obj) :: vrow_dist = array_i1d_obj() TYPE(array_i1d_obj) :: vcol_dist = array_i1d_obj() TYPE(array_i1d_obj), DIMENSION(:), POINTER :: other_vl_rows => Null() TYPE(array_i1d_obj), DIMENSION(:), POINTER :: other_vl_cols => Null() TYPE(array_i1d_obj) :: global_vrow_map = array_i1d_obj() TYPE(array_i1d_obj) :: global_vcol_map = array_i1d_obj() LOGICAL :: has_other_vl_rows = .FALSE. LOGICAL :: has_other_vl_cols = .FALSE. LOGICAL :: has_global_vrow_map = .FALSE. LOGICAL :: has_global_vcol_map = .FALSE. INTEGER :: id = -1 INTEGER :: refcount = 0 !! count of references END TYPE dbcsr_imagedistribution_type TYPE dbcsr_imagedistribution_obj TYPE(dbcsr_imagedistribution_type), POINTER :: i => Null() END TYPE dbcsr_imagedistribution_obj ! Different method for dbcsr_filter INTEGER, PARAMETER :: dbcsr_filter_frobenius = 1 ! Different norm for dbcsr_norm INTEGER, PARAMETER :: dbcsr_norm_frobenius = 1 INTEGER, PARAMETER :: dbcsr_norm_maxabsnorm = 2 INTEGER, PARAMETER :: dbcsr_norm_gershgorin = 3 INTEGER, PARAMETER :: dbcsr_norm_column = 4 TYPE dbcsr_block_buffer_type !! Buffer for blocks INTEGER :: refcount = 0 !! Reference counter LOGICAL, DIMENSION(:), POINTER :: dirty => Null() !! Whether any buffers are dirty TYPE(dbcsr_data_obj), DIMENSION(:), POINTER :: buffers => Null() !! Buffers INTEGER, DIMENSION(:, :), POINTER :: rcb => Null() !! Row and column and offset and dimensions of data in the buffer TYPE(dbcsr_data_obj) :: main = dbcsr_data_obj() !! Main memory TYPE(dbcsr_data_obj), DIMENSION(:), POINTER :: backing => Null() !! Backing memory (in lieu of main memory) INTEGER :: data_type = -1 !! Data type used for the buffers END TYPE dbcsr_block_buffer_type TYPE dbcsr_block_buffer_obj !! Object for the buffer of blocks TYPE(dbcsr_block_buffer_type), POINTER :: b => Null() !! Block buffer END TYPE dbcsr_block_buffer_obj TYPE dbcsr_iterator !! An iterator over a DBCSR matrix. !! @note This is briefly changed to allow being included in the dbcsr_type type !! What is written here is what the structure should be and not what it !! is. !! @endnote TYPE(dbcsr_type), POINTER :: matrix => Null() !! the matrix TYPE(dbcsr_block_buffer_obj) :: buffer_2d = dbcsr_block_buffer_obj() !! Buffers for repointing 2d pointers (1 per thread) INTEGER :: pos = -1 !! Current position (per thread) INTEGER :: row = -1 !! Current row (per thread) INTEGER :: row_size = -1 !! Size of current row INTEGER :: row_offset = -1 INTEGER, DIMENSION(:), POINTER :: rbs => Null() !! Pointer to row size array INTEGER, DIMENSION(:), POINTER :: cbs => Null() !! Pointer to column size array INTEGER, DIMENSION(:), POINTER :: roff => Null() !! Pointer to row offset array INTEGER, DIMENSION(:), POINTER :: coff => Null() !! Pointer to column offset array LOGICAL :: local_indexing = .FALSE. !! The matrix has local indexing LOGICAL :: contiguous_pointers = .FALSE. !! Whether pointers to data should be contiguous in memory. LOGICAL :: transpose = .FALSE. LOGICAL :: read_only = .FALSE. LOGICAL :: shared = .FALSE. !! Iterators share matrix LOGICAL :: dynamic = .FALSE. !! Ignores the thread distribution (FCFS by block) LOGICAL :: dynamic_byrows = .FALSE. !! Ignores the thread distribution (FCFS by row) INTEGER, POINTER :: common_pos => Null() !! Position when in mixed mode (row or block depending in dynamic_byrows ! Copies from the matrix. INTEGER :: nblks = -1 INTEGER :: nblkrows_total = -1 INTEGER, DIMENSION(:), POINTER :: row_p => Null() INTEGER, DIMENSION(:), POINTER :: col_i => Null() INTEGER, DIMENSION(:), POINTER :: blk_p => Null() INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: tdist => Null() INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: local_rows => Null() !! Mapping of local rows to global rows (if local indexing is enabled) INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: global_rows => Null() !! Mapping of global rows to local rows (if local indexing is enabled) TYPE(dbcsr_data_obj) :: data_area = dbcsr_data_obj() END TYPE dbcsr_iterator TYPE dbcsr_mutable_type !! Data area with random access reads, insertions, and deletions. TYPE(btree_i8_sp2d) :: btree_s = btree_i8_sp2d() !! Data types for the various types TYPE(btree_i8_dp2d) :: btree_d = btree_i8_dp2d() !! Data types for the various types TYPE(btree_i8_cp2d) :: btree_c = btree_i8_cp2d() !! Data types for the various types TYPE(btree_i8_zp2d) :: btree_z = btree_i8_zp2d() !! Data types for the various types INTEGER :: refcount = 0 !! Reference counter INTEGER :: data_type = -1 !! The data type that is stored END TYPE dbcsr_mutable_type TYPE dbcsr_mutable_obj !! Object for the mutable data type TYPE(dbcsr_mutable_type), POINTER :: m => Null() END TYPE dbcsr_mutable_obj TYPE dbcsr_work_type !! Used for assembling a real matrix. TYPE(dbcsr_data_obj) :: data_area = dbcsr_data_obj() !! holds actual values. INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_i => Null() !! the row index of all of the blocks. INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_i => Null() !! the column index of all of the blocks. INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_p => Null() !! the pointer into the data array of this block. INTEGER :: lastblk = -1 !! index of the last block entered into the row_i, col_i, and blk_p data structures INTEGER :: datasize = -1 !! the actual size of data present in the data element INTEGER :: datasize_after_filtering = -1 !TYPE(btree_i8_dp2d) :: tree = btree_i8_dp2d() !! tree used to index data blocks (alternative to the row_i, col_i, and blk_p indices when index is scattered). TYPE(dbcsr_mutable_obj) :: mutable = dbcsr_mutable_obj() !! the final bcsr matrix END TYPE dbcsr_work_type TYPE dbcsr_type !! The BCSR sparse matrix type. !! !! arrays data and index hold the bulk of the data. !! @note the pointers row_p, col_i, blk_p point into the index array. !! @endnote INTEGER :: serial_number = -1 !! a unique number of each created matrix LOGICAL :: valid = .FALSE. !! whether the matrix is valid (consistent) CHARACTER(LEN=default_string_length) :: name = "" !! name of the matrix TYPE(dbcsr_data_obj) :: data_area = dbcsr_data_obj() INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: index => Null() !! agglomeration of the indices and offsets of pointers into this array. INTEGER, DIMENSION(:), POINTER :: row_p => Null() !! points into the col_i and blk_p arrays, each element (1:nblkrows_total+1) points to the previous row's last element. So !! each rows has elements row_p(row)+1:row_p(row+1). INTEGER, DIMENSION(:), POINTER :: col_i => Null() !! the global blocked column number of this block. INTEGER, DIMENSION(:), POINTER :: blk_p => Null() !! the pointer into the data array of this block. INTEGER, DIMENSION(:), POINTER :: thr_c => Null() !! elements/thread for list index INTEGER, DIMENSION(:), POINTER :: coo_l => Null() !! coordinate list (used for direct indexing) TYPE(array_i1d_obj) :: row_blk_size = array_i1d_obj() !! sizes (rows in a block) of blocked rows TYPE(array_i1d_obj) :: col_blk_size = array_i1d_obj() !! sizes (columns in a block) of blocked columns TYPE(array_i1d_obj) :: row_blk_offset = array_i1d_obj() !! row offset (size = nrow+1) TYPE(array_i1d_obj) :: col_blk_offset = array_i1d_obj() !! col offset (size = ncol+1) TYPE(array_i1d_obj) :: local_rows = array_i1d_obj() !! Map of global to local rows when local indexing is enabled TYPE(array_i1d_obj) :: global_rows = array_i1d_obj() TYPE(array_i1d_obj) :: local_cols = array_i1d_obj() TYPE(array_i1d_obj) :: global_cols = array_i1d_obj() LOGICAL :: has_local_rows = .FALSE. LOGICAL :: has_global_rows = .FALSE. LOGICAL :: has_local_cols = .FALSE. LOGICAL :: has_global_cols = .FALSE. INTEGER :: max_rbs = -1 !! maximal row sizes INTEGER :: max_cbs = -1 !! maximal column sizes INTEGER :: sparsity_id = -1 INTEGER :: id_nr = -1 ! use in sm_pool INTEGER :: nblks = -1 !! number of blocks locally present INTEGER :: nze = -1 !! number of non-zero elements locally present INTEGER :: nblkrows_total = -1 !! size of entire matrix in blocked rows INTEGER :: nblkcols_total = -1 !! size of entire matrix in blocked columns INTEGER :: nfullrows_total = -1 !! size of entire matrix in full rows INTEGER :: nfullcols_total = -1 !! size of entire matrix in full columns INTEGER :: nblkrows_local = -1 !! size of local part of matrix in blocked rows INTEGER :: nblkcols_local = -1 !! size of local part of matrix in blocked columns INTEGER :: nfullrows_local = -1 !! size of local part of matrix in full rows INTEGER :: nfullcols_local = -1 !! size of local part of matrix in full columns INTEGER :: data_type = -1 !! 'r'/'R' for single/double precision real or 'c'/'C' for single/double precision complex data CHARACTER :: replication_type = "" !! multi-process replication used in the matrix LOGICAL :: symmetry = .FALSE. !! matrix has symmetry LOGICAL :: negate_real = .FALSE. !! symmetry is realized by negating the real part LOGICAL :: negate_imaginary = .FALSE. !! symmetry is realized by negating complex part (i.e., antisymmetric) LOGICAL :: bcsc = .FALSE. !! BCS Column instead of BCS Row LOGICAL :: local_indexing = .FALSE. !! Local indexing of rows instead of global indexing. LOGICAL :: list_indexing = .FALSE. TYPE(dbcsr_memtype_type) :: data_memory_type = dbcsr_memtype_type() !! memory type for data TYPE(dbcsr_memtype_type) :: index_memory_type = dbcsr_memtype_type() !! memory type for the index TYPE(dbcsr_block_buffer_obj) :: buffers = dbcsr_block_buffer_obj() !! Block buffers TYPE(dbcsr_work_type), DIMENSION(:), POINTER :: wms => Null() TYPE(dbcsr_distribution_obj) :: dist = dbcsr_distribution_obj() !! distribution used by this matrix INTEGER :: refcount = 0 !! reference count LOGICAL :: work_mutable = .FALSE. !! uses the mutable data for working and not the append-only data END TYPE dbcsr_type CHARACTER, PARAMETER :: dbcsr_type_invalid = '0' CHARACTER, PARAMETER :: dbcsr_type_no_symmetry = 'N' CHARACTER, PARAMETER :: dbcsr_type_symmetric = 'S' CHARACTER, PARAMETER :: dbcsr_type_antisymmetric = 'A' CHARACTER, PARAMETER :: dbcsr_type_hermitian = 'H' CHARACTER, PARAMETER :: dbcsr_type_antihermitian = 'K' ! ! multiply transpositions CHARACTER, PARAMETER :: dbcsr_no_transpose = 'N' CHARACTER, PARAMETER :: dbcsr_transpose = 'T' CHARACTER, PARAMETER :: dbcsr_conjugate_transpose = 'C' CHARACTER, PARAMETER :: dbcsr_repl_none = 'N' CHARACTER, PARAMETER :: dbcsr_repl_row = 'R' CHARACTER, PARAMETER :: dbcsr_repl_col = 'C' CHARACTER, PARAMETER :: dbcsr_repl_full = 'A' ! ! Function types INTEGER, PARAMETER :: dbcsr_func_inverse = 0 INTEGER, PARAMETER :: dbcsr_func_tanh = 1 INTEGER, PARAMETER :: dbcsr_func_dtanh = 2 INTEGER, PARAMETER :: dbcsr_func_ddtanh = 3 INTEGER, PARAMETER :: dbcsr_func_artanh = 4 INTEGER, PARAMETER :: dbcsr_func_inverse_special = 5 INTEGER, PARAMETER :: dbcsr_func_spread_from_zero = 6 INTEGER, PARAMETER :: dbcsr_func_sin = 7 INTEGER, PARAMETER :: dbcsr_func_dsin = 8 INTEGER, PARAMETER :: dbcsr_func_ddsin = 9 INTEGER, PARAMETER :: dbcsr_func_asin = 10 INTEGER, PARAMETER :: dbcsr_func_cos = 11 INTEGER, PARAMETER :: dbcsr_func_truncate = 12 ! These specify which array index in the index array is the start of the ! specified variable. For example, row_p => index(dbcsr_bcsr_slot_row_p) INTEGER, PARAMETER :: dbcsr_slot_size = 1 !! Size of the assigned values in the index array. INTEGER, PARAMETER :: dbcsr_slot_nblks = 2 INTEGER, PARAMETER :: dbcsr_slot_nze = 3 INTEGER, PARAMETER :: dbcsr_slot_dense = 4 INTEGER, PARAMETER :: dbcsr_slot_nblkrows_total = 5 INTEGER, PARAMETER :: dbcsr_slot_nblkcols_total = 6 INTEGER, PARAMETER :: dbcsr_slot_nfullrows_total = 7 INTEGER, PARAMETER :: dbcsr_slot_nfullcols_total = 8 INTEGER, PARAMETER :: dbcsr_slot_nblkrows_local = 9 INTEGER, PARAMETER :: dbcsr_slot_nblkcols_local = 10 INTEGER, PARAMETER :: dbcsr_slot_nfullrows_local = 11 INTEGER, PARAMETER :: dbcsr_slot_nfullcols_local = 12 INTEGER, PARAMETER :: dbcsr_slot_type = 13 INTEGER, PARAMETER :: dbcsr_slot_home_prow = 14 INTEGER, PARAMETER :: dbcsr_slot_home_pcol = 15 INTEGER, PARAMETER :: dbcsr_slot_home_rowi = 16 INTEGER, PARAMETER :: dbcsr_slot_home_coli = 17 INTEGER, PARAMETER :: dbcsr_slot_home_vprow = 18 INTEGER, PARAMETER :: dbcsr_slot_home_vpcol = 19 INTEGER, PARAMETER :: dbcsr_meta_size = 19 !! The number of meta fields. Its value should be the index of the last slot listed above. INTEGER, PARAMETER :: dbcsr_slot_row_p = dbcsr_meta_size + 2 INTEGER, PARAMETER :: dbcsr_slot_col_i = dbcsr_meta_size + 4 INTEGER, PARAMETER :: dbcsr_slot_blk_p = dbcsr_meta_size + 6 INTEGER, PARAMETER :: dbcsr_slot_thr_c = dbcsr_meta_size + 8 INTEGER, PARAMETER :: dbcsr_slot_coo_l = dbcsr_meta_size + 10 INTEGER, PARAMETER :: dbcsr_num_slots = dbcsr_meta_size + 11 ! previous + 1 INTEGER(KIND=int_8), DIMENSION(6), PARAMETER :: dbcsr_mpi_size_limits = & (/2**7, 2**13, 2**15, 2**17, 2**22, 2**24/) !! MPI message size limits (in bytes): 128, 8192, 32KB, 128KB, 4MB, 16MB TYPE dbcsr_work_type_p !! Pointer to a work matrix. TYPE(dbcsr_work_type), POINTER :: w => Null() !! the work matrix END TYPE dbcsr_work_type_p TYPE dbcsr_type_p !! Pointer to a object. TYPE(dbcsr_type), POINTER :: matrix => Null() !! the dbcsr_typeect END TYPE dbcsr_type_p TYPE dbcsr_1d_array_obj !! A 1-D array of DBCSR matrices TYPE(dbcsr_type_p), DIMENSION(:), POINTER :: mats => Null() !! the array of matrices END TYPE dbcsr_1d_array_obj TYPE dbcsr_2d_array_obj !! A 2-D array of DBCSR matrices TYPE(dbcsr_type_p), DIMENSION(:, :), POINTER :: mats => Null() !! the array of matrices END TYPE dbcsr_2d_array_obj TYPE dbcsr_1d_array_type !! An array of DBCSR matrices TYPE(dbcsr_type), DIMENSION(:), POINTER :: mats => Null() !! the matrices TYPE(dbcsr_imagedistribution_obj) :: image_dist = dbcsr_imagedistribution_obj() !! image distribution END TYPE dbcsr_1d_array_type TYPE dbcsr_2d_array_type !! A 2-d array of DBCSR matrices TYPE(dbcsr_type), DIMENSION(:, :), POINTER :: mats => Null() !! the matrices TYPE(dbcsr_imagedistribution_obj) :: image_dist = dbcsr_imagedistribution_obj() !! image distribution END TYPE dbcsr_2d_array_type TYPE dbcsr_mpi_statistics_type !! DBCSR MPI statistics INTEGER :: last_mpi_ranks_used = -1 INTEGER :: nimages = -1 INTEGER :: nexchanged = -1 INTEGER :: nfiltered = -1 ! rank 1: 1=right, 2=left ! rank 2: 1=total, 2=min, 3=max REAL, DIMENSION(2, 3) :: data_size = 0.0 ! message size breakdown INTEGER(KIND=int_8), DIMENSION(SIZE(dbcsr_mpi_size_limits) + 1, 2, 2) :: data_size_breakdown = -1 END TYPE dbcsr_mpi_statistics_type END MODULE dbcsr_types dbcsr-2.8.0/src/data/000077500000000000000000000000001472627742600143375ustar00rootroot00000000000000dbcsr-2.8.0/src/data/PACKAGE000066400000000000000000000002201472627742600153070ustar00rootroot00000000000000{ "description": "DBCSR data handling", "archive": "libdbcsr", "requires": ["../acc", "../mpi", "../base", "../core", "../dist", "../block"], } dbcsr-2.8.0/src/data/dbcsr.fypp000066400000000000000000000126601472627742600163410ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #! This file contains ALL fypp definitions for DBCSR #:mute #:set n_inst = [0, 1, 2, 3] #:set nametype1 = ['d','s','z','c'] #:set typesize1 = ['8','4','16','8'] #:set base1 = ['r', 'r', 'c', 'c'] #:set prec1 = ['dp','sp','dp','sp'] #:set bits1 = ['64','32','64','32'] #:set kind1 = ['real_8', 'real_4', 'real_8', 'real_4'] #:set type1 = ['REAL(kind=real_8)', 'REAL(kind=real_4)', 'COMPLEX(kind=real_8)', 'COMPLEX(kind=real_4)'] #:set dkind1 = ['dbcsr_type_real_8', 'dbcsr_type_real_4', 'dbcsr_type_complex_8', 'dbcsr_type_complex_4'] #:set gemmname1 = ['DGEMM', 'SGEMM', 'ZGEMM', 'CGEMM'] #:set normname1 = ['(DDOT', '(SDOT', '(DZNRM2', '(SCNRM2'] #:set one1 = ['1.0_real_8', '1.0_real_4', 'CMPLX(1.0, 0.0, real_8)', 'CMPLX(1.0, 0.0, real_4)'] #:set zero1 = ['0.0_real_8', '0.0_real_4', 'CMPLX(0.0, 0.0, real_8)', 'CMPLX(0.0, 0.0, real_4)'] #:set kind2 = ['real_8','real_8','real_8','real_8'] #:set xsmm_supported = ['1', '1', '0', '0'] #:set nametype_int1 = ['i', 'l'] #:set type_int1 = ['INTEGER(kind=int_4)', 'INTEGER(kind=int_8)'] #:set zero_int1 = ['0', '0'] #:set nametype_all1 = nametype1 + nametype_int1 #:set type_all1 = type1 + type_int1 #:set zero_all1 = zero1 + zero_int1 #:set inst_params_float = list(zip(n_inst, nametype1, base1, prec1, kind1, type1, dkind1, normname1)) #:set inst_params_all = list(zip(nametype_all1, type_all1, zero_all1)) #! Definitions for DBCSR_C #:set extype1 = ['double', 'float', 'double _Complex', 'float _Complex'] #:set ctype1 = ['REAL(kind=c_double)', 'REAL(kind=c_float)', 'COMPLEX(kind=c_double_complex)', 'COMPLEX(kind=c_float_complex)'] #:set c_inst_params_float = list(zip(n_inst, nametype1, base1, prec1, kind1, type1, dkind1, normname1, ctype1)) #:set c_exparams = list(zip(n_inst, nametype1, base1, prec1, ctype1, extype1)) #! Handling optional arguments for non-interoperable types #:def add_num(num,numout) #! binary number counter e.g. [1,0,0,0] -> [0,1,0,0] #:set carry = 1 #:for i in range(0,len(num)) #:set outi = 0 #:if carry == 1 #:if num[i] == 0 #:set outi = 1 #:set carry = 0 #:else #:set outi = 0 #:set carry = 1 #:endif #:else #:set outi = num[i] #:endif #:mute $: numout.append(outi) #:endmute #:endfor #:enddef #:def init(list,n) #:mute #! fill a list with n zeros #:for i in range(n) $: list.append(0) #:endfor #:endmute #:enddef #:def gen_permlist(permlist,n) #:mute #! generates a list of permutations from n entries #! example n = 2 -> [[0,0],[0,1],[1,0],[1,1]] where 0/1 means present/not present #:set idx = [] #:set newidx = [] ${init(idx,n)}$ #:set imax = pow(2,n) #:for i in range(0,imax) $: permlist.append(idx) ${add_num(idx,newidx)}$ #:set idx = newidx #:set newidx = [] #:endfor #:endmute #:enddef #:def gen_vargroups(varlist,vargroups) #:mute #! generates permuted groups of variables from a variable list #! optional variables that appear together may be grouped #! example: varlist = [[var1], [var2,var3]] #! this gives: vargroups = [ [[var1],[var2,var3]], [[var1]], [[var2,var3]], []] #:set permlist = [] ${gen_permlist(permlist,len(varlist))}$ #:for p in permlist #:set group = [] #:for i in range(len(varlist)) #:if p[i] == 0 $: group.append(varlist[i]) #:endif #:endfor $: vargroups.append(group) #:endfor #:endmute #:enddef #:def flatten(group,flatgroup) #:mute #! flattens an array by one level: #! [[var1],[var2,var3]] -> [var1,var2,var3] #:for sub in group #:for x in sub $: flatgroup.append(x) #:endfor #:endfor #:endmute #:enddef #:def print_group(group, prefix=", ") #! for a group [[var1],[var2,var3]] #! prints "var1 = var1, var2 = var2, var3 = var3" #:set flatgroup = [item for sublist in group for item in sublist] $: prefix * (bool(len(group))) + ", ".join([str(i) + ' = ' + str(i) for i in flatgroup]) #:enddef #:def print_groupif(vargroups,varlist,i,check='PRESENT',prefix='') #! for a group [[var1]] and a varlist [[var1]],[var2,var3]] #! prints "(ELSE) IF (PRESENT(var1) .AND. .NOT. PRESENT(var2) .AND. .NOT. PRESENT(var3)) THEN" #! to be used in a loop #:set group = vargroups[i] #:set diff = [item for item in varlist if item not in group] #:set stat = "ELSE IF" #:if i == 0 #:set stat = "IF" #:elif i == len(vargroups) - 1 #:set stat = "ELSE" #:endif #:if stat != "ELSE" #:set flatgroup = [] #:set flatdiff = [] #:mute ${flatten(group,flatgroup)}$ ${flatten(diff,flatdiff)}$ #:endmute $: stat + "(" + " .AND. ".join([check + "(" + prefix + str(i) + ")" for i in flatgroup]) & + " .AND. " * (bool(len(diff)) * bool(len(diff) - len(varlist))) & + " .AND. ".join([".NOT. " + check + "(" + prefix + str(i) + ")" for i in flatdiff]) + ") THEN " #:else ELSE #:endif #:enddef #:endmute dbcsr-2.8.0/src/data/dbcsr_data_methods.F000066400000000000000000000517471472627742600202750ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_data_methods !! DBCSR data methods USE dbcsr_acc_devmem, ONLY: acc_devmem_allocate_bytes, & acc_devmem_allocated, & acc_devmem_dev2host, & acc_devmem_ensure_size_bytes, & acc_devmem_host2dev, & acc_devmem_setzero_bytes, & acc_devmem_size_in_bytes USE dbcsr_acc_event, ONLY: acc_event_record USE dbcsr_data_methods_low, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_exists, dbcsr_data_get_memory_type, & dbcsr_data_get_size, dbcsr_data_get_size_referenced, dbcsr_data_get_sizes, & dbcsr_data_get_type, dbcsr_data_hold, dbcsr_data_init, dbcsr_data_set_pointer, & dbcsr_data_set_size_referenced, dbcsr_data_valid, dbcsr_data_zero, dbcsr_get_data, & dbcsr_get_data_p, dbcsr_get_data_p_c, dbcsr_get_data_p_d, dbcsr_get_data_p_s, & dbcsr_get_data_p_z, dbcsr_scalar, dbcsr_scalar_are_equal, dbcsr_scalar_fill_all, & dbcsr_scalar_get_type, dbcsr_scalar_get_value, dbcsr_scalar_negative, dbcsr_scalar_one, & dbcsr_scalar_set_type, dbcsr_scalar_zero, dbcsr_type_1d_to_2d, dbcsr_type_2d_to_1d, & dbcsr_type_is_2d, internal_data_allocate, internal_data_deallocate, dbcsr_scalar_multiply USE dbcsr_data_types, ONLY: & dbcsr_data_obj, dbcsr_datatype_sizeof, dbcsr_memtype_default, dbcsr_memtype_type, & dbcsr_type_complex_4, dbcsr_type_complex_8, dbcsr_type_int_4, dbcsr_type_int_8, & dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_kinds, ONLY: dp, & int_4, & int_8, & real_4, & real_8 USE dbcsr_mem_methods, ONLY: dbcsr_mempool_add, & dbcsr_mempool_get USE dbcsr_ptr_util, ONLY: ensure_array_size #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_data_methods' LOGICAL, PARAMETER :: careful_mod = .FALSE. INTEGER, SAVE :: id = 0 PUBLIC :: dbcsr_type_2d_to_1d, dbcsr_type_1d_to_2d PUBLIC :: dbcsr_scalar, dbcsr_scalar_one, dbcsr_scalar_zero, & dbcsr_scalar_are_equal, dbcsr_scalar_negative, & dbcsr_scalar_get_type, dbcsr_scalar_set_type, & dbcsr_scalar_fill_all, dbcsr_scalar_get_value, & dbcsr_data_valid, dbcsr_data_exists, dbcsr_scalar_multiply PUBLIC :: dbcsr_data_init, dbcsr_data_new, dbcsr_data_hold, & dbcsr_data_release, dbcsr_data_get_size, dbcsr_data_get_type PUBLIC :: dbcsr_get_data, & dbcsr_data_set_pointer, & dbcsr_data_clear_pointer, & dbcsr_data_ensure_size, & dbcsr_data_get_sizes, & dbcsr_data_get_memory_type PUBLIC :: dbcsr_data_set_size_referenced, dbcsr_data_get_size_referenced PUBLIC :: dbcsr_get_data_p, dbcsr_get_data_p_s, dbcsr_get_data_p_c, & dbcsr_get_data_p_d, dbcsr_get_data_p_z PUBLIC :: dbcsr_data_host2dev, dbcsr_data_dev2host CONTAINS SUBROUTINE dbcsr_data_host2dev(area) !! Transfers data from host- to device-buffer, asynchronously. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp INTEGER(KIND=int_4), DIMENSION(:), POINTER :: i4 INTEGER(KIND=int_8), DIMENSION(:), POINTER :: i8 REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp IF (.NOT. acc_devmem_allocated(area%d%acc_devmem)) RETURN !nothing to do IF (area%d%ref_size == 0) RETURN !nothing to do SELECT CASE (area%d%data_type) CASE (dbcsr_type_int_4) i4 => area%d%i4(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=i4, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_int_8) i8 => area%d%i8(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=i8, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_real_4) r_sp => area%d%r_sp(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=r_sp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_real_8) r_dp => area%d%r_dp(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=r_dp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_complex_4) c_sp => area%d%c_sp(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=c_sp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_complex_8) c_dp => area%d%c_dp(:area%d%ref_size) CALL acc_devmem_host2dev(area%d%acc_devmem, hostmem=c_dp, stream=area%d%memory_type%acc_stream) CASE default DBCSR_ABORT("Invalid data type.") END SELECT CALL acc_event_record(area%d%acc_ready, area%d%memory_type%acc_stream) END SUBROUTINE dbcsr_data_host2dev SUBROUTINE dbcsr_data_dev2host(area) !! Transfers data from device- to host-buffer, asynchronously. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp IF (area%d%ref_size == 0) RETURN !nothing to do SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_4) r_sp => area%d%r_sp(:area%d%ref_size) CALL acc_devmem_dev2host(area%d%acc_devmem, hostmem=r_sp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_real_8) r_dp => area%d%r_dp(:area%d%ref_size) CALL acc_devmem_dev2host(area%d%acc_devmem, hostmem=r_dp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_complex_4) c_sp => area%d%c_sp(:area%d%ref_size) CALL acc_devmem_dev2host(area%d%acc_devmem, hostmem=c_sp, stream=area%d%memory_type%acc_stream) CASE (dbcsr_type_complex_8) c_dp => area%d%c_dp(:area%d%ref_size) CALL acc_devmem_dev2host(area%d%acc_devmem, hostmem=c_dp, stream=area%d%memory_type%acc_stream) CASE default DBCSR_ABORT("Invalid data type.") END SELECT END SUBROUTINE dbcsr_data_dev2host SUBROUTINE dbcsr_data_new(area, data_type, data_size, data_size2, & memory_type) !! Initializes a data area and all the actual data pointers TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area INTEGER, INTENT(IN) :: data_type !! select data type to use INTEGER, INTENT(IN), OPTIONAL :: data_size, data_size2 !! allocate this much data !! second dimension data size TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: memory_type !! type of memory to use CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_new' INTEGER :: d, handle, total_size_oversized, & total_size_requested INTEGER, DIMENSION(2) :: sizes_oversized, sizes_requested TYPE(dbcsr_memtype_type) :: my_memory_type ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (ASSOCIATED(area%d)) & DBCSR_ABORT("area already associated") my_memory_type = dbcsr_memtype_default IF (PRESENT(memory_type)) my_memory_type = memory_type sizes_requested(:) = 0; d = 1 IF (PRESENT(data_size)) sizes_requested(1) = data_size IF (dbcsr_type_is_2d(data_type)) THEN d = 2 IF (PRESENT(data_size2)) sizes_requested(2) = data_size2 IF (PRESENT(data_size) .NEQV. PRESENT(data_size2)) & DBCSR_ABORT("Must specify 2 sizes for 2-D data") END IF sizes_oversized = INT(sizes_requested*my_memory_type%oversize_factor) total_size_requested = PRODUCT(sizes_requested(1:d)) total_size_oversized = PRODUCT(sizes_oversized(1:d)) IF (ANY(sizes_requested < 0) .OR. ANY(sizes_oversized < 0)) & DBCSR_ABORT("Negative data size requested, integer overflow?") IF (total_size_requested > 1 .AND. ASSOCIATED(my_memory_type%pool)) THEN area = dbcsr_mempool_get(my_memory_type, data_type, total_size_requested) END IF IF (.NOT. ASSOCIATED(area%d)) THEN ALLOCATE (area%d) !$OMP CRITICAL (crit_area_id) id = id + 1 area%d%id = id !$OMP END CRITICAL (crit_area_id) area%d%refcount = 1 area%d%memory_type = my_memory_type area%d%data_type = data_type IF (PRESENT(data_size)) THEN CALL internal_data_allocate(area%d, sizes_oversized(1:d)) END IF END IF area%d%ref_size = total_size_requested CALL timestop(handle) END SUBROUTINE dbcsr_data_new SUBROUTINE dbcsr_data_ensure_size(area, data_size, nocopy, zero_pad, factor, & area_resize) !! Ensures a minimum size of a previously-setup data area. !! The data area must have been previously setup with dbcsr_data_new. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area INTEGER, INTENT(IN) :: data_size !! allocate this much data LOGICAL, INTENT(IN), OPTIONAL :: nocopy, zero_pad !! do not keep potentially existing data, default is to keep it !! pad new data with zeros REAL(KIND=dp), INTENT(IN), OPTIONAL :: factor !! increase size by this factor TYPE(dbcsr_data_obj), INTENT(INOUT), OPTIONAL :: area_resize CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_ensure_size' INTEGER :: current_size, handle, wanted_size LOGICAL :: nocp, pad TYPE(dbcsr_data_obj) :: area_tmp ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) IF (.NOT. ASSOCIATED(area%d)) & DBCSR_ABORT("Data area must be setup.") current_size = dbcsr_data_get_size(area) IF (PRESENT(area_resize)) THEN ! Sanity check IF (.NOT. dbcsr_data_valid(area_resize)) & DBCSR_ABORT("Previous data area must be setup.") IF (dbcsr_data_exists(area_resize)) & DBCSR_ABORT("Previous data area must be not associated.") IF (area%d%memory_type%acc_devalloc) & DBCSR_ABORT("Cannot use dev memory with previous data area.") IF (ASSOCIATED(area%d%memory_type%pool)) & DBCSR_ABORT("Cannot use memory pool with previous data area.") END IF wanted_size = data_size #if defined(__HAS_smm_dnn) && defined(__HAS_smm_vec) ! allocate some more as padding for libsmm kernels which read over the end. IF (data_size .GT. 0) THEN wanted_size = data_size + 10 END IF #endif !IF(area%d%memory_type%acc_devalloc) THEN ! IF(current_size==acc_devmem_size(area%d%acc_devmem)) & ! WRITE (*,*) "dbcsr_data_ensure_size: Host and device buffer differ in size." !END IF !IF(current_size/=acc_devmem_size(area%d%acc_devmem)) & ! DBCSR_ABORT("Host and device buffer differ in size.") CALL dbcsr_data_set_size_referenced(area, data_size) IF (current_size .GT. 1 .AND. current_size .GE. wanted_size) THEN IF (careful_mod) CALL timestop(handle) RETURN END IF ! nocp = .FALSE. IF (PRESENT(nocopy)) nocp = nocopy pad = .FALSE. IF (PRESENT(zero_pad)) pad = zero_pad IF (dbcsr_data_exists(area)) THEN IF (nocp .AND. dbcsr_data_get_size(area) <= 1) THEN IF (PRESENT(area_resize)) THEN CALL dbcsr_data_set_pointer(area_resize, & dbcsr_data_get_size(area), 1, area) CALL dbcsr_data_clear_pointer(area) ELSE CALL internal_data_deallocate(area%d) END IF END IF END IF IF (.NOT. dbcsr_data_exists(area)) THEN IF (ASSOCIATED(area%d%memory_type%pool)) THEN area_tmp = dbcsr_mempool_get(area%d%memory_type, area%d%data_type, wanted_size) IF (ASSOCIATED(area_tmp%d)) THEN area_tmp%d%ref_size = wanted_size area_tmp%d%refcount = area%d%refcount DEALLOCATE (area%d) area = area_tmp END IF END IF IF (.NOT. dbcsr_data_exists(area)) & CALL internal_data_allocate(area%d, (/wanted_size/)) IF (pad) CALL dbcsr_data_zero(area, (/1/), (/wanted_size/)) ELSE SELECT CASE (area%d%data_type) CASE (dbcsr_type_int_8) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%i8, & array_resize=area_resize%d%i8, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%i8, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE (dbcsr_type_int_4) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%i4, & array_resize=area_resize%d%i4, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%i4, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE (dbcsr_type_real_8) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%r_dp, & array_resize=area_resize%d%r_dp, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%r_dp, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE (dbcsr_type_real_4) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%r_sp, & array_resize=area_resize%d%r_sp, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%r_sp, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE (dbcsr_type_complex_8) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%c_dp, & array_resize=area_resize%d%c_dp, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%c_dp, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE (dbcsr_type_complex_4) IF (PRESENT(area_resize)) THEN CALL ensure_array_size(area%d%c_sp, & array_resize=area_resize%d%c_sp, & ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) ELSE CALL ensure_array_size(area%d%c_sp, ub=wanted_size, & memory_type=area%d%memory_type, & nocopy=nocp, zero_pad=zero_pad, & factor=factor) END IF CASE default DBCSR_ABORT("Invalid data type are supported") END SELECT IF (area%d%memory_type%acc_devalloc) THEN IF (.NOT. acc_devmem_allocated(area%d%acc_devmem)) THEN CALL acc_devmem_allocate_bytes(area%d%acc_devmem, & dbcsr_datatype_sizeof(area%d%data_type)*dbcsr_data_get_size(area)) IF (pad) CALL acc_devmem_setzero_bytes(area%d%acc_devmem, stream=area%d%memory_type%acc_stream) ELSE CALL acc_devmem_ensure_size_bytes(area%d%acc_devmem, & area%d%memory_type%acc_stream, & dbcsr_datatype_sizeof(area%d%data_type)*dbcsr_data_get_size(area), & nocopy, zero_pad) END IF CALL acc_event_record(area%d%acc_ready, area%d%memory_type%acc_stream) IF (dbcsr_datatype_sizeof(area%d%data_type)*dbcsr_data_get_size(area) & /= acc_devmem_size_in_bytes(area%d%acc_devmem)) & DBCSR_ABORT("Host and device buffer differ in size.") END IF END IF IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_data_ensure_size SUBROUTINE dbcsr_data_release(area) !! Removes a reference and/or clears the data area. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_release' INTEGER :: handle ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. ASSOCIATED(area%d)) & DBCSR_WARN("Data seems to be unreferenced.") IF (ASSOCIATED(area%d)) THEN ! IF (careful_mod) THEN IF (area%d%refcount .LE. 0) & DBCSR_WARN("Data seems to be unreferenced.") END IF ! area%d%refcount = area%d%refcount - 1 ! If we're releasing the last reference, then free the memory. IF (area%d%refcount .EQ. 0) THEN IF (.NOT. dbcsr_data_exists(area)) THEN DEALLOCATE (area%d) ELSE IF (dbcsr_data_get_size(area) > 1 .AND. ASSOCIATED(area%d%memory_type%pool)) THEN area%d%ref_size = 0 CALL dbcsr_mempool_add(area) ELSE CALL internal_data_deallocate(area%d) DEALLOCATE (area%d) END IF NULLIFY (area%d) END IF END IF CALL timestop(handle) END SUBROUTINE dbcsr_data_release END MODULE dbcsr_data_methods dbcsr-2.8.0/src/data/dbcsr_data_methods_low.F000066400000000000000000001446541472627742600211560ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_data_methods_low !! DBCSR data methods USE dbcsr_acc_devmem, ONLY: acc_devmem_allocate_bytes, & acc_devmem_allocated, & acc_devmem_deallocate, & acc_devmem_set_cptr USE dbcsr_acc_event, ONLY: acc_event_create, & acc_event_destroy USE dbcsr_data_types, ONLY: & dbcsr_data_area_type, dbcsr_data_obj, dbcsr_datatype_sizeof, dbcsr_memtype_type, & dbcsr_scalar_type, dbcsr_type_complex_4, dbcsr_type_complex_4_2d, dbcsr_type_complex_8, & dbcsr_type_complex_8_2d, dbcsr_type_int_4, dbcsr_type_int_8, dbcsr_type_real_4, & dbcsr_type_real_4_2d, dbcsr_type_real_8, dbcsr_type_real_8_2d USE dbcsr_ptr_util, ONLY: memory_allocate, & memory_deallocate, & memory_zero, & pointer_rank_remap2 USE dbcsr_kinds, ONLY: dp, & real_4, & real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_data_methods_low' PUBLIC :: dbcsr_type_is_2d, dbcsr_type_2d_to_1d, dbcsr_type_1d_to_2d PUBLIC :: dbcsr_scalar, dbcsr_scalar_one, dbcsr_scalar_zero, & dbcsr_scalar_are_equal, dbcsr_scalar_negative, & dbcsr_scalar_get_type, dbcsr_scalar_set_type, & dbcsr_scalar_fill_all, dbcsr_scalar_get_value, & dbcsr_data_valid, dbcsr_scalar_multiply PUBLIC :: dbcsr_data_init, dbcsr_data_hold, & dbcsr_data_get_size, dbcsr_data_get_type PUBLIC :: dbcsr_get_data, & dbcsr_data_set_pointer, & dbcsr_data_clear_pointer, & dbcsr_data_get_sizes, dbcsr_data_verify_bounds, & dbcsr_data_exists, dbcsr_data_get_memory_type PUBLIC :: dbcsr_data_set_size_referenced, dbcsr_data_get_size_referenced PUBLIC :: dbcsr_get_data_p, dbcsr_get_data_p_s, dbcsr_get_data_p_c, & dbcsr_get_data_p_d, dbcsr_get_data_p_z, & dbcsr_get_data_p_2d_s, dbcsr_get_data_p_2d_d, & dbcsr_get_data_p_2d_c, dbcsr_get_data_p_2d_z PUBLIC :: dbcsr_data_zero PUBLIC :: internal_data_allocate, internal_data_deallocate INTERFACE dbcsr_scalar !! Encapsulates a scalar. MODULE PROCEDURE dbcsr_scalar_s, dbcsr_scalar_d, & dbcsr_scalar_c, dbcsr_scalar_z END INTERFACE INTERFACE dbcsr_scalar_get_value !! Encapsulates a scalar. MODULE PROCEDURE dbcsr_scalar_get_value_s, dbcsr_scalar_get_value_d, & dbcsr_scalar_get_value_c, dbcsr_scalar_get_value_z END INTERFACE INTERFACE dbcsr_data_set_pointer MODULE PROCEDURE set_data_p_s, set_data_p_d, set_data_p_c, set_data_p_z MODULE PROCEDURE set_data_p_2d_s, set_data_p_2d_d, & set_data_p_2d_c, set_data_p_2d_z MODULE PROCEDURE set_data_area_area END INTERFACE INTERFACE dbcsr_get_data MODULE PROCEDURE get_data_s, get_data_d, get_data_c, get_data_z MODULE PROCEDURE get_data_2d_s, get_data_2d_d, get_data_2d_c, get_data_2d_z END INTERFACE INTERFACE dbcsr_get_data_p MODULE PROCEDURE dbcsr_get_data_c_s, dbcsr_get_data_c_c, & dbcsr_get_data_c_d, dbcsr_get_data_c_z END INTERFACE INTERFACE dbcsr_get_data_cptr MODULE PROCEDURE dbcsr_get_data_c_s, dbcsr_get_data_c_c, & dbcsr_get_data_c_d, dbcsr_get_data_c_z END INTERFACE INTERFACE dbcsr_data_get_sizes MODULE PROCEDURE dbcsr_data_get_sizes_any MODULE PROCEDURE dbcsr_data_get_sizes_1, dbcsr_data_get_sizes_2 END INTERFACE LOGICAL, PARAMETER :: careful_mod = .FALSE. LOGICAL, PARAMETER :: debug_mod = .FALSE. CONTAINS PURE FUNCTION dbcsr_data_get_type(area) RESULT(data_type) !! Returns data type of a data area TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area INTEGER :: data_type !! data type of the data area data_type = area%d%data_type END FUNCTION dbcsr_data_get_type FUNCTION dbcsr_data_get_memory_type(area) RESULT(memory_type) TYPE(dbcsr_data_obj), INTENT(IN) :: area TYPE(dbcsr_memtype_type) :: memory_type memory_type = area%d%memory_type END FUNCTION dbcsr_data_get_memory_type SUBROUTINE dbcsr_data_init(area) !! Initializes a data area TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area NULLIFY (area%d) END SUBROUTINE dbcsr_data_init SUBROUTINE internal_data_allocate(area, sizes) !! Allocates pointers in the data type TYPE(dbcsr_data_area_type), INTENT(INOUT) :: area !! internal structure holding array pointers INTEGER, DIMENSION(:), INTENT(IN), CONTIGUOUS :: sizes !! sizes to allocate to CHARACTER(len=*), PARAMETER :: routineN = 'internal_data_allocate' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, error_handle) IF (debug_mod) & WRITE (*, *) routineN//" Setting to sizes", sizes IF (dbcsr_type_is_2d(area%data_type)) THEN IF (SIZE(sizes) /= 2) & DBCSR_ABORT("Sizes must have 2 elements for 2-D data") ELSE IF (SIZE(sizes) /= 1) & DBCSR_ABORT("Sizes must have 1 elements for 1-D data") END IF SELECT CASE (area%data_type) CASE (dbcsr_type_int_4) CALL memory_allocate(area%i4, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_int_8) CALL memory_allocate(area%i8, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_real_4) CALL memory_allocate(area%r_sp, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_real_8) CALL memory_allocate(area%r_dp, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_complex_4) CALL memory_allocate(area%c_sp, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_complex_8) CALL memory_allocate(area%c_dp, n=sizes(1), mem_type=area%memory_type) CASE (dbcsr_type_real_4_2d) CALL memory_allocate(area%r2_sp, sizes=sizes, mem_type=area%memory_type) CASE (dbcsr_type_real_8_2d) CALL memory_allocate(area%r2_dp, sizes=sizes, mem_type=area%memory_type) CASE (dbcsr_type_complex_4_2d) CALL memory_allocate(area%c2_sp, sizes=sizes, mem_type=area%memory_type) CASE (dbcsr_type_complex_8_2d) CALL memory_allocate(area%c2_dp, sizes=sizes, mem_type=area%memory_type) CASE default DBCSR_ABORT("Invalid data type.") END SELECT IF (area%memory_type%acc_devalloc) THEN IF (sizes(1) >= 0) & CALL acc_devmem_allocate_bytes(area%acc_devmem, dbcsr_datatype_sizeof(area%data_type)*sizes(1)) CALL acc_event_create(area%acc_ready) END IF IF (careful_mod) & CALL timestop(error_handle) END SUBROUTINE internal_data_allocate SUBROUTINE internal_data_deallocate(area) !! Allocates pointers in the data type TYPE(dbcsr_data_area_type), INTENT(INOUT) :: area !! internal structure holding array pointers CHARACTER(len=*), PARAMETER :: routineN = 'internal_data_deallocate' INTEGER :: handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, handle) SELECT CASE (area%data_type) CASE (dbcsr_type_int_4) CALL memory_deallocate(area%i4, mem_type=area%memory_type) NULLIFY (area%i4) CASE (dbcsr_type_int_8) CALL memory_deallocate(area%i8, mem_type=area%memory_type) NULLIFY (area%i8) CASE (dbcsr_type_real_4) CALL memory_deallocate(area%r_sp, mem_type=area%memory_type) NULLIFY (area%r_sp) CASE (dbcsr_type_real_8) CALL memory_deallocate(area%r_dp, mem_type=area%memory_type) NULLIFY (area%r_dp) CASE (dbcsr_type_complex_4) CALL memory_deallocate(area%c_sp, mem_type=area%memory_type) NULLIFY (area%c_sp) CASE (dbcsr_type_complex_8) CALL memory_deallocate(area%c_dp, mem_type=area%memory_type) NULLIFY (area%c_dp) CASE (dbcsr_type_real_4_2d) CALL memory_deallocate(area%r2_sp, mem_type=area%memory_type) NULLIFY (area%r2_sp) CASE (dbcsr_type_real_8_2d) CALL memory_deallocate(area%r2_dp, mem_type=area%memory_type) NULLIFY (area%r2_dp) CASE (dbcsr_type_complex_4_2d) CALL memory_deallocate(area%c2_sp, mem_type=area%memory_type) NULLIFY (area%c2_sp) CASE (dbcsr_type_complex_8_2d) CALL memory_deallocate(area%c2_dp, mem_type=area%memory_type) NULLIFY (area%c2_dp) CASE default DBCSR_ABORT("Invalid data type.") END SELECT IF (area%memory_type%acc_devalloc) THEN IF (acc_devmem_allocated(area%acc_devmem)) & CALL acc_devmem_deallocate(area%acc_devmem) CALL acc_event_destroy(area%acc_ready) END IF IF (careful_mod) & CALL timestop(handle) END SUBROUTINE internal_data_deallocate SUBROUTINE dbcsr_data_clear_pointer(area) !! Clears pointers from the data area. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area IF (.NOT. ASSOCIATED(area%d)) THEN RETURN END IF IF (area%d%refcount .LE. 0) & DBCSR_WARN("Data seems to be unreferenced.") SELECT CASE (area%d%data_type) CASE (dbcsr_type_int_4) NULLIFY (area%d%i4) CASE (dbcsr_type_int_8) NULLIFY (area%d%i8) CASE (dbcsr_type_real_4) NULLIFY (area%d%r_sp) CASE (dbcsr_type_real_8) NULLIFY (area%d%r_dp) CASE (dbcsr_type_complex_4) NULLIFY (area%d%c_sp) CASE (dbcsr_type_complex_8) NULLIFY (area%d%c_dp) CASE (dbcsr_type_real_8_2d) NULLIFY (area%d%r2_dp) CASE (dbcsr_type_real_4_2d) NULLIFY (area%d%r2_sp) CASE (dbcsr_type_complex_8_2d) NULLIFY (area%d%c2_dp) CASE (dbcsr_type_complex_4_2d) NULLIFY (area%d%c2_sp) CASE default DBCSR_ABORT("Invalid data type.") END SELECT END SUBROUTINE dbcsr_data_clear_pointer ELEMENTAL FUNCTION dbcsr_data_valid(area) RESULT(valid) !! Checks whether a data area is valid TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area LOGICAL :: valid !! whether the data area is valid valid = ASSOCIATED(area%d) END FUNCTION dbcsr_data_valid FUNCTION dbcsr_data_exists(area) RESULT(valid) !! Checks whether a data pointer exists TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area LOGICAL :: valid !! whether the data pointer exists CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_exists' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) THEN CALL timeset(routineN, error_handle) END IF ! valid = dbcsr_data_valid(area) IF (.NOT. valid) & DBCSR_ABORT("Data area is invalid.") SELECT CASE (area%d%data_type) CASE (dbcsr_type_int_4) valid = ASSOCIATED(area%d%i4) CASE (dbcsr_type_int_8) valid = ASSOCIATED(area%d%i8) CASE (dbcsr_type_real_4) valid = ASSOCIATED(area%d%r_sp) CASE (dbcsr_type_real_8) valid = ASSOCIATED(area%d%r_dp) CASE (dbcsr_type_complex_4) valid = ASSOCIATED(area%d%c_sp) CASE (dbcsr_type_complex_8) valid = ASSOCIATED(area%d%c_dp) CASE (dbcsr_type_real_4_2d) valid = ASSOCIATED(area%d%r2_sp) CASE (dbcsr_type_real_8_2d) valid = ASSOCIATED(area%d%r2_dp) CASE (dbcsr_type_complex_4_2d) valid = ASSOCIATED(area%d%c2_sp) CASE (dbcsr_type_complex_8_2d) valid = ASSOCIATED(area%d%c2_dp) CASE default DBCSR_ABORT("Invalid data type.") END SELECT IF (careful_mod) THEN CALL timestop(error_handle) END IF END FUNCTION dbcsr_data_exists SUBROUTINE dbcsr_data_hold(area) !! Registers another use of the data area TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area IF (careful_mod) THEN IF (.NOT. ASSOCIATED(area%d)) & DBCSR_ABORT("Can't hold an empty data area.") IF (area%d%refcount <= 0) & DBCSR_ABORT("Should not hold an area with zero references.") END IF IF (.NOT. ASSOCIATED(area%d)) THEN RETURN END IF !$OMP ATOMIC area%d%refcount = area%d%refcount + 1 END SUBROUTINE dbcsr_data_hold SUBROUTINE set_data_area_area(area, rsize, csize, pointee, source_lb) !! Points data area data pointers to another data area !! Assumes that no memory will be lost when repointing the pointer in the data !! area and that the area is initialized. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area to repoint INTEGER, INTENT(IN) :: rsize, csize !! size of data area to point to !! size of data area to point to TYPE(dbcsr_data_obj), INTENT(IN) :: pointee !! data area to point to INTEGER, INTENT(IN), OPTIONAL :: source_lb !! point to this offset in pointee COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp INTEGER :: bp, dt1, dt2, nze LOGICAL :: compatible, pointee_is_2d, rmp REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp ! --------------------------------------------------------------------------- bp = 1; IF (PRESENT(source_lb)) bp = source_lb nze = rsize*csize dt1 = area%d%data_type dt2 = pointee%d%data_type IF (careful_mod) THEN compatible = dt1 .EQ. dt2 .OR. dt1 .EQ. dbcsr_type_1d_to_2d(dt2) IF (.NOT. compatible) & DBCSR_ABORT("Can not point 1-d pointer to 2-d data") END IF pointee_is_2d = dbcsr_type_is_2d(dt2) IF (careful_mod) THEN IF (PRESENT(source_lb) .AND. pointee_is_2d) & DBCSR_ABORT("Lower bound specification not possible with 2-d data") ! Check if size is OK. IF (bp < 1) & DBCSR_ABORT("Attempt to point out of bounds") IF (bp + nze - 1 > dbcsr_data_get_size(pointee)) & DBCSR_ABORT("Attempt to point out of bounds") END IF ! There's a remap if the ranks are compatible but not equal. rmp = dt1 .NE. dt2 SELECT CASE (dt2) CASE (dbcsr_type_int_4) area%d%i4 => pointee%d%i4(bp:bp + nze - 1) CASE (dbcsr_type_real_4_2d) area%d%r2_sp => pointee%d%r2_sp(1:rsize, 1:csize) CASE (dbcsr_type_real_4) IF (rmp) THEN r_sp => dbcsr_get_data_p_s(pointee, bp, bp + nze - 1) CALL pointer_rank_remap2(area%d%r2_sp, rsize, csize, & r_sp) ELSE area%d%r_sp => dbcsr_get_data_p_s(pointee, bp, bp + nze - 1) END IF CASE (dbcsr_type_real_8_2d) area%d%r2_dp => pointee%d%r2_dp(1:rsize, 1:csize) CASE (dbcsr_type_real_8) IF (rmp) THEN r_dp => dbcsr_get_data_p_d(pointee, bp, bp + nze - 1) CALL pointer_rank_remap2(area%d%r2_dp, rsize, csize, & r_dp) ELSE area%d%r_dp => dbcsr_get_data_p_d(pointee, bp, bp + nze - 1) END IF CASE (dbcsr_type_complex_4_2d) area%d%c2_sp => pointee%d%c2_sp(1:rsize, 1:csize) CASE (dbcsr_type_complex_4) IF (rmp) THEN c_sp => dbcsr_get_data_p_c(pointee, bp, bp + nze - 1) CALL pointer_rank_remap2(area%d%c2_sp, rsize, csize, & c_sp) ELSE area%d%c_sp => dbcsr_get_data_p_c(pointee, bp, bp + nze - 1) END IF CASE (dbcsr_type_complex_8_2d) area%d%c2_dp => pointee%d%c2_dp(1:rsize, 1:csize) CASE (dbcsr_type_complex_8) IF (rmp) THEN c_dp => dbcsr_get_data_p_z(pointee, bp, bp + nze - 1) CALL pointer_rank_remap2(area%d%c2_dp, rsize, csize, & c_dp) ELSE area%d%c_dp => dbcsr_get_data_p_z(pointee, bp, bp + nze - 1) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT CALL dbcsr_data_set_size_referenced(area, rsize*csize) IF (debug_mod) THEN IF (dbcsr_data_get_size_referenced(area) /= dbcsr_data_get_size(area)) & DBCSR_ABORT("Size mismatch") END IF ! IF (area%d%memory_type%acc_devalloc .AND. pointee%d%memory_type%acc_devalloc) THEN IF (pointee_is_2d) & DBCSR_ABORT("Setting GPU pointers for 2D data is not available!") CALL acc_devmem_set_cptr(area%d%acc_devmem, & pointee%d%acc_devmem, & dbcsr_datatype_sizeof(area%d%data_type)*nze, & dbcsr_datatype_sizeof(area%d%data_type)*(bp - 1)) END IF END SUBROUTINE set_data_area_area FUNCTION dbcsr_data_get_size(area) RESULT(data_size) !! Returns the allocated data size TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area INTEGER :: data_size !! size of data data_size = 0 IF (ASSOCIATED(area%d)) THEN SELECT CASE (area%d%data_type) CASE (dbcsr_type_int_4) IF (ASSOCIATED(area%d%i4)) & data_size = SIZE(area%d%i4) CASE (dbcsr_type_int_8) IF (ASSOCIATED(area%d%i8)) & data_size = SIZE(area%d%i8) CASE (dbcsr_type_real_8) IF (ASSOCIATED(area%d%r_dp)) & data_size = SIZE(area%d%r_dp) CASE (dbcsr_type_real_4) IF (ASSOCIATED(area%d%r_sp)) & data_size = SIZE(area%d%r_sp) CASE (dbcsr_type_complex_8) IF (ASSOCIATED(area%d%c_dp)) & data_size = SIZE(area%d%c_dp) CASE (dbcsr_type_complex_4) IF (ASSOCIATED(area%d%c_sp)) & data_size = SIZE(area%d%c_sp) CASE (dbcsr_type_real_8_2d) IF (ASSOCIATED(area%d%r2_dp)) & data_size = SIZE(area%d%r2_dp) CASE (dbcsr_type_real_4_2d) IF (ASSOCIATED(area%d%r2_sp)) & data_size = SIZE(area%d%r2_sp) CASE (dbcsr_type_complex_8_2d) IF (ASSOCIATED(area%d%c2_dp)) & data_size = SIZE(area%d%c2_dp) CASE (dbcsr_type_complex_4_2d) IF (ASSOCIATED(area%d%c2_sp)) & data_size = SIZE(area%d%c2_sp) CASE default DBCSR_ABORT("Incorrect data type") END SELECT ELSE DBCSR_WARN("Uninitialized data area") data_size = 0 END IF END FUNCTION dbcsr_data_get_size SUBROUTINE dbcsr_data_verify_bounds(area, lb, ub) !! Verifies bounds of a data area TYPE(dbcsr_data_obj), INTENT(IN) :: area !! Data area INTEGER, DIMENSION(:), INTENT(IN) :: lb, ub !! lower bounds !! upper bounds CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_verify_bounds' INTEGER :: data_type, handle ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) data_type = dbcsr_data_get_type(area) IF (dbcsr_type_is_2d(data_type)) THEN IF (SIZE(lb) /= 2) & DBCSR_ABORT("size must be 2 for 2-d lb") IF (SIZE(ub) /= 2) & DBCSR_ABORT("size must be 2 for 2-d ub") ELSE IF (SIZE(lb) /= 1) & DBCSR_ABORT("size must be 1 for 1-d lb") IF (SIZE(ub) /= 1) & DBCSR_ABORT("size must be 1 for 1-d ub") END IF SELECT CASE (data_type) CASE (dbcsr_type_real_4) IF (lb(1) < LBOUND(area%d%r_sp, 1)) DBCSR_ABORT("lb r_sp") IF (ub(1) > UBOUND(area%d%r_sp, 1)) DBCSR_ABORT("ub r_sp") CASE (dbcsr_type_real_4_2d) IF (lb(1) < LBOUND(area%d%r2_sp, 1)) DBCSR_ABORT("lb r_sp 2d") IF (ub(1) > UBOUND(area%d%r2_sp, 1)) DBCSR_ABORT("ub r_sp 2d") IF (lb(2) < LBOUND(area%d%r2_sp, 2)) DBCSR_ABORT("lb r_sp 2d") IF (ub(2) > UBOUND(area%d%r2_sp, 2)) DBCSR_ABORT("ub r_sp 2d") CASE (dbcsr_type_real_8) IF (lb(1) < LBOUND(area%d%r_dp, 1)) DBCSR_ABORT("lb r_dp") IF (ub(1) > UBOUND(area%d%r_dp, 1)) DBCSR_ABORT("ub r_dp") CASE (dbcsr_type_real_8_2d) IF (lb(1) < LBOUND(area%d%r2_dp, 1)) DBCSR_ABORT("lb r_dp 2d") IF (ub(1) > UBOUND(area%d%r2_dp, 1)) DBCSR_ABORT("ub r_dp 2d") IF (lb(2) < LBOUND(area%d%r2_dp, 2)) DBCSR_ABORT("lb r_dp 2d") IF (ub(2) > UBOUND(area%d%r2_dp, 2)) DBCSR_ABORT("ub r_dp 2d") CASE (dbcsr_type_complex_4) IF (lb(1) < LBOUND(area%d%c_sp, 1)) DBCSR_ABORT("lb c_sp") IF (ub(1) > UBOUND(area%d%c_sp, 1)) DBCSR_ABORT("ub c_sp") CASE (dbcsr_type_complex_4_2d) IF (lb(1) < LBOUND(area%d%c2_sp, 1)) DBCSR_ABORT("lb c_sp 2d") IF (ub(1) > UBOUND(area%d%c2_sp, 1)) DBCSR_ABORT("ub c_sp 2d") IF (lb(2) < LBOUND(area%d%c2_sp, 2)) DBCSR_ABORT("lb c_sp 2d") IF (ub(2) > UBOUND(area%d%c2_sp, 2)) DBCSR_ABORT("ub c_sp 2d") CASE (dbcsr_type_complex_8) IF (lb(1) < LBOUND(area%d%c_dp, 1)) DBCSR_ABORT("lb c_dp") IF (ub(1) > UBOUND(area%d%c_dp, 1)) DBCSR_ABORT("ub c_dp") CASE (dbcsr_type_complex_8_2d) IF (lb(1) < LBOUND(area%d%c2_dp, 1)) DBCSR_ABORT("lb c_dp 2d") IF (ub(1) > UBOUND(area%d%c2_dp, 1)) DBCSR_ABORT("ub c_dp 2d") IF (lb(2) < LBOUND(area%d%c2_dp, 2)) DBCSR_ABORT("lb c_dp 2d") IF (ub(2) > UBOUND(area%d%c2_dp, 2)) DBCSR_ABORT("ub c_dp 2d") CASE default DBCSR_ABORT("Invalid data type") END SELECT CALL timestop(handle) END SUBROUTINE dbcsr_data_verify_bounds SUBROUTINE dbcsr_data_zero(area, lb, ub) !! Clears a part of the data area !! @note Optimized for clearing big 1-D data areas from all data types. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! data area INTEGER, DIMENSION(:), INTENT(in) :: lb, ub CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_zero' INTEGER :: error_handle REAL(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: r_dp COMPLEX(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: c_dp ! --------------------------------------------------------------------------- IF (careful_mod) THEN CALL timeset(routineN, error_handle) END IF SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_4) r_sp => area%d%r_sp(lb(1):ub(1)) CALL memory_zero(r_sp, SIZE(r_sp)) CASE (dbcsr_type_real_8) r_dp => area%d%r_dp(lb(1):ub(1)) CALL memory_zero(r_dp, SIZE(r_dp)) CASE (dbcsr_type_complex_4) c_sp => area%d%c_sp(lb(1):ub(1)) CALL memory_zero(c_sp, SIZE(c_sp)) CASE (dbcsr_type_complex_8) c_dp => area%d%c_dp(lb(1):ub(1)) CALL memory_zero(c_dp, SIZE(c_dp)) CASE (dbcsr_type_real_4_2d) area%d%r2_sp(lb(1):ub(1), lb(2):ub(2)) = 0.0_real_4 CASE (dbcsr_type_real_8_2d) area%d%r2_dp(lb(1):ub(1), lb(2):ub(2)) = 0.0_real_8 CASE (dbcsr_type_complex_4_2d) area%d%c2_sp(lb(1):ub(1), lb(2):ub(2)) = 0.0_real_4 CASE (dbcsr_type_complex_8_2d) area%d%c2_dp(lb(1):ub(1), lb(2):ub(2)) = 0.0_real_8 CASE default DBCSR_ABORT("Invalid data type.") END SELECT IF (area%d%memory_type%acc_devalloc) & DBCSR_ABORT("not yet supported for acc devmem") IF (careful_mod) THEN CALL timestop(error_handle) END IF END SUBROUTINE dbcsr_data_zero SUBROUTINE dbcsr_data_get_sizes_any(area, sizes, valid) !! Returns the allocated data size TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area to query for size INTEGER, DIMENSION(:), INTENT(OUT) :: sizes !! array with the data sizes LOGICAL, INTENT(OUT) :: valid !! whether the data is actually allocated CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_get_sizes_any' INTEGER :: handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, handle) valid = .FALSE. sizes(:) = 0 IF (ASSOCIATED(area%d)) THEN IF (careful_mod) THEN IF (dbcsr_type_is_2d(area%d%data_type)) THEN IF (SIZE(sizes) /= 2) & DBCSR_ABORT("Sizes must have 2 elements for 2-D data") ELSE IF (SIZE(sizes) /= 1) & DBCSR_ABORT("Sizes must have 1 elements for 1-D data") END IF END IF valid = dbcsr_data_exists(area) IF (valid) THEN SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_8) sizes(1) = SIZE(area%d%r_dp) CASE (dbcsr_type_real_4) sizes(1) = SIZE(area%d%r_sp) CASE (dbcsr_type_complex_8) sizes(1) = SIZE(area%d%c_dp) CASE (dbcsr_type_complex_4) sizes(1) = SIZE(area%d%c_sp) CASE (dbcsr_type_real_8_2d) sizes(1) = SIZE(area%d%r2_dp, 1) sizes(2) = SIZE(area%d%r2_dp, 2) CASE (dbcsr_type_real_4_2d) sizes(1) = SIZE(area%d%r2_sp, 1) sizes(2) = SIZE(area%d%r2_sp, 2) CASE (dbcsr_type_complex_8_2d) sizes(1) = SIZE(area%d%c2_dp, 1) sizes(2) = SIZE(area%d%c2_dp, 2) CASE (dbcsr_type_complex_4_2d) sizes(1) = SIZE(area%d%c2_sp, 1) sizes(2) = SIZE(area%d%c2_sp, 2) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END IF END IF IF (careful_mod) & CALL timestop(handle) END SUBROUTINE dbcsr_data_get_sizes_any SUBROUTINE dbcsr_data_get_sizes_2(area, row_size, col_size, valid) !! Returns the allocated data size TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area to query for size, should be 2-D INTEGER, INTENT(OUT) :: row_size, col_size !! row size !! column size LOGICAL, INTENT(OUT) :: valid !! whether the data is actually allocated CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_get_sizes_2' INTEGER :: handle INTEGER, DIMENSION(2) :: s ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, handle) IF (ASSOCIATED(area%d)) THEN IF (careful_mod .AND. .NOT. dbcsr_type_is_2d(area%d%data_type)) & DBCSR_ABORT("1-D data can not have column size") CALL dbcsr_data_get_sizes_any(area, s, valid) row_size = s(1) col_size = s(2) ELSE valid = .FALSE. row_size = 0 col_size = 0 END IF IF (careful_mod) & CALL timestop(handle) END SUBROUTINE dbcsr_data_get_sizes_2 SUBROUTINE dbcsr_data_get_sizes_1(area, total_size, valid) !! Returns the allocated data size TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area to query for size INTEGER, INTENT(OUT) :: total_size !! size of array LOGICAL, INTENT(OUT) :: valid !! whether the data is actually allocated CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_data_get_sizes_1' INTEGER :: handle INTEGER, DIMENSION(1) :: s ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (ASSOCIATED(area%d)) THEN IF (careful_mod .AND. dbcsr_type_is_2d(area%d%data_type)) & DBCSR_ABORT("Should not use 2-D data") CALL dbcsr_data_get_sizes_any(area, s, valid) total_size = s(1) ELSE valid = .FALSE. total_size = 0 END IF CALL timestop(handle) END SUBROUTINE dbcsr_data_get_sizes_1 ELEMENTAL FUNCTION dbcsr_scalar_one(data_type) RESULT(one) !! Returns an encapsulated scalar "1" INTEGER, INTENT(IN) :: data_type !! use the data type TYPE(dbcsr_scalar_type) :: one !! encapsulated value of one one = dbcsr_scalar_zero(data_type) SELECT CASE (data_type) CASE (dbcsr_type_real_4) one%r_sp = 1.0_real_4 CASE (dbcsr_type_real_8) one%r_dp = 1.0_real_8 CASE (dbcsr_type_complex_4) one%c_sp = CMPLX(1.0, 0.0, real_4) CASE (dbcsr_type_complex_8) one%c_dp = CMPLX(1.0, 0.0, real_8) END SELECT END FUNCTION dbcsr_scalar_one ELEMENTAL FUNCTION dbcsr_scalar_zero(data_type) RESULT(zero) !! Returns an encapsulated scalar "0" INTEGER, INTENT(IN) :: data_type !! use the data type TYPE(dbcsr_scalar_type) :: zero !! encapsulated value of zero zero%data_type = data_type zero%r_sp = 0.0_real_4 zero%r_dp = 0.0_real_8 zero%c_sp = CMPLX(0.0, 0.0, real_4) zero%c_dp = CMPLX(0.0, 0.0, real_8) END FUNCTION dbcsr_scalar_zero ELEMENTAL FUNCTION dbcsr_scalar_are_equal(s1, s2) RESULT(are_equal) !! Returns whether an encapsulated scalar is equal to another value TYPE(dbcsr_scalar_type), INTENT(IN) :: s1, s2 !! one value !! another value LOGICAL :: are_equal !! whether values are equal IF (s1%data_type .NE. s2%data_type) THEN are_equal = .FALSE. ELSE SELECT CASE (s1%data_type) CASE (dbcsr_type_real_4) are_equal = s1%r_sp .EQ. s2%r_sp CASE (dbcsr_type_real_8) are_equal = s1%r_dp .EQ. s2%r_dp CASE (dbcsr_type_complex_4) are_equal = s1%c_sp .EQ. s2%c_sp CASE (dbcsr_type_complex_8) are_equal = s1%c_dp .EQ. s2%c_dp CASE default are_equal = .FALSE. END SELECT END IF END FUNCTION dbcsr_scalar_are_equal ELEMENTAL FUNCTION dbcsr_scalar_negative(s) RESULT(negated) !! Returns an encapsulated scalar as a negation of the given TYPE(dbcsr_scalar_type), INTENT(IN) :: s !! given value TYPE(dbcsr_scalar_type) :: negated !! negated value negated = dbcsr_scalar_zero(s%data_type) SELECT CASE (s%data_type) CASE (dbcsr_type_real_4) negated%r_sp = -s%r_sp CASE (dbcsr_type_real_8) negated%r_dp = -s%r_dp CASE (dbcsr_type_complex_4) negated%c_sp = -s%c_sp CASE (dbcsr_type_complex_8) negated%c_dp = -s%c_dp CASE default negated = dbcsr_scalar_zero(s%data_type) END SELECT END FUNCTION dbcsr_scalar_negative ELEMENTAL FUNCTION dbcsr_scalar_multiply(s1, s2) RESULT(s_product) TYPE(dbcsr_scalar_type), INTENT(IN) :: s1, s2 TYPE(dbcsr_scalar_type) :: s_product s_product = dbcsr_scalar_zero(s1%data_type) SELECT CASE (s1%data_type) CASE (dbcsr_type_real_4) s_product%r_sp = s1%r_sp*s2%r_sp CASE (dbcsr_type_real_8) s_product%r_dp = s1%r_dp*s2%r_dp CASE (dbcsr_type_complex_4) s_product%c_sp = s1%c_sp*s2%c_sp CASE (dbcsr_type_complex_8) s_product%c_dp = s1%c_dp*s2%c_dp CASE default s_product = dbcsr_scalar_zero(s1%data_type) END SELECT END FUNCTION dbcsr_scalar_multiply ELEMENTAL FUNCTION dbcsr_scalar_get_type(scalar) RESULT(data_type) !! Returns data type of a scalar TYPE(dbcsr_scalar_type), INTENT(IN) :: scalar !! scalar INTEGER :: data_type !! data type of the scalar data_type = scalar%data_type END FUNCTION dbcsr_scalar_get_type ELEMENTAL SUBROUTINE dbcsr_scalar_set_type(scalar, data_type) !! Sets data type of a scalar TYPE(dbcsr_scalar_type), INTENT(INOUT) :: scalar !! scalar INTEGER, INTENT(IN) :: data_type scalar%data_type = data_type END SUBROUTINE dbcsr_scalar_set_type ELEMENTAL SUBROUTINE dbcsr_scalar_fill_all(scalar) !! Fills all data and precision types from the set one TYPE(dbcsr_scalar_type), INTENT(INOUT) :: scalar !! data area SELECT CASE (scalar%data_type) CASE (dbcsr_type_real_4) !scalar%r_sp = 0 scalar%r_dp = REAL(scalar%r_sp, KIND=real_8) scalar%c_sp = CMPLX(scalar%r_sp, 0, KIND=real_4) scalar%c_dp = CMPLX(scalar%r_sp, 0, KIND=real_8) CASE (dbcsr_type_real_8) scalar%r_sp = REAL(scalar%r_dp, KIND=real_4) !scalar%r_dp = REAL(scalar%r_dp, KIND=real_8) scalar%c_sp = CMPLX(scalar%r_dp, 0, KIND=real_4) scalar%c_dp = CMPLX(scalar%r_dp, 0, KIND=real_8) CASE (dbcsr_type_complex_4) scalar%r_sp = REAL(scalar%c_sp, KIND=real_4) scalar%r_dp = REAL(scalar%c_sp, KIND=real_8) !scalar%c_sp = CMPLX(scalar%c_sp, KIND=real_4) scalar%c_dp = CMPLX(scalar%c_sp, KIND=real_8) CASE (dbcsr_type_complex_8) scalar%r_sp = REAL(scalar%c_dp, KIND=real_4) scalar%r_dp = REAL(scalar%c_dp, KIND=real_8) scalar%c_sp = CMPLX(scalar%c_dp, KIND=real_4) !scalar%c_dp = CMPLX(scalar%r_dp, KIND=real_8) END SELECT END SUBROUTINE dbcsr_scalar_fill_all PURE FUNCTION dbcsr_type_is_2d(data_type) !! Checks whether the data type is 2-D. !! \return Data type is 2-D. INTEGER, INTENT(IN) :: data_type LOGICAL :: dbcsr_type_is_2d dbcsr_type_is_2d = data_type .EQ. dbcsr_type_real_4_2d .OR. & data_type .EQ. dbcsr_type_real_8_2d .OR. & data_type .EQ. dbcsr_type_complex_4_2d .OR. & data_type .EQ. dbcsr_type_complex_8_2d END FUNCTION dbcsr_type_is_2d PURE FUNCTION dbcsr_type_2d_to_1d(data_type) !! Returns 1-d data type corresponding to the given 2-D one. !! \return 1-D data type INTEGER, INTENT(IN) :: data_type INTEGER :: dbcsr_type_2d_to_1d SELECT CASE (data_type) CASE (dbcsr_type_real_4_2d) dbcsr_type_2d_to_1d = dbcsr_type_real_4 CASE (dbcsr_type_real_8_2d) dbcsr_type_2d_to_1d = dbcsr_type_real_8 CASE (dbcsr_type_complex_4_2d) dbcsr_type_2d_to_1d = dbcsr_type_complex_4 CASE (dbcsr_type_complex_8_2d) dbcsr_type_2d_to_1d = dbcsr_type_complex_8 CASE (dbcsr_type_real_4) dbcsr_type_2d_to_1d = dbcsr_type_real_4 CASE (dbcsr_type_real_8) dbcsr_type_2d_to_1d = dbcsr_type_real_8 CASE (dbcsr_type_complex_4) dbcsr_type_2d_to_1d = dbcsr_type_complex_4 CASE (dbcsr_type_complex_8) dbcsr_type_2d_to_1d = dbcsr_type_complex_8 CASE default dbcsr_type_2d_to_1d = -1 END SELECT END FUNCTION dbcsr_type_2d_to_1d PURE FUNCTION dbcsr_type_1d_to_2d(data_type) !! Returns 2-D data type corresponding to the given 1-D one. !! \return 2-D data type INTEGER, INTENT(IN) :: data_type INTEGER :: dbcsr_type_1d_to_2d SELECT CASE (data_type) CASE (dbcsr_type_real_4) dbcsr_type_1d_to_2d = dbcsr_type_real_4_2d CASE (dbcsr_type_real_8) dbcsr_type_1d_to_2d = dbcsr_type_real_8_2d CASE (dbcsr_type_complex_4) dbcsr_type_1d_to_2d = dbcsr_type_complex_4_2d CASE (dbcsr_type_complex_8) dbcsr_type_1d_to_2d = dbcsr_type_complex_8_2d CASE (dbcsr_type_real_4_2d) dbcsr_type_1d_to_2d = dbcsr_type_real_4_2d CASE (dbcsr_type_real_8_2d) dbcsr_type_1d_to_2d = dbcsr_type_real_8_2d CASE (dbcsr_type_complex_4_2d) dbcsr_type_1d_to_2d = dbcsr_type_complex_4_2d CASE (dbcsr_type_complex_8_2d) dbcsr_type_1d_to_2d = dbcsr_type_complex_8_2d CASE default dbcsr_type_1d_to_2d = -1 END SELECT END FUNCTION dbcsr_type_1d_to_2d PURE FUNCTION dbcsr_data_get_size_referenced(area) RESULT(data_size_referenced) !! Get actual data storage used for matrix TYPE(dbcsr_data_obj), INTENT(IN) :: area !! Count data of this matrix INTEGER :: data_size_referenced !! Data size used by matrix IF (ASSOCIATED(area%d)) THEN data_size_referenced = area%d%ref_size ELSE data_size_referenced = 0 END IF END FUNCTION dbcsr_data_get_size_referenced PURE SUBROUTINE dbcsr_data_set_size_referenced(data_area, referenced_size) !! Sets the referenced size of the data area TYPE(dbcsr_data_obj), INTENT(INOUT) :: data_area !! area for which to set referenced data size INTEGER, INTENT(IN) :: referenced_size !! set referenced data size to this value data_area%d%ref_size = referenced_size END SUBROUTINE dbcsr_data_set_size_referenced ! ************************************************************************************************** #:include 'dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE set_data_p_${nametype1}$ (area, p) !! Sets a data pointer. !! !! Assumptions !! Assumes that no memory will be lost when repointing the !! pointer in the data area and that the area is initialized. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! target data area ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: p !! source data pointer IF (area%d%data_type /= ${dkind1}$) & DBCSR_ABORT("set_data_p_${nametype1}$: data-area has wrong type") area%d%${base1}$_${prec1}$ => p END SUBROUTINE set_data_p_${nametype1}$ SUBROUTINE set_data_p_2d_${nametype1}$ (area, p) !! Sets a data pointer. !! !! Assumptions !! Assumes that no memory will be lost when repointing the !! pointer in the data area and that the area is initialized. TYPE(dbcsr_data_obj), INTENT(INOUT) :: area !! target data area ${type1}$, DIMENSION(:, :), POINTER :: p !! source data pointer IF (area%d%data_type /= ${dkind1}$_2d) & DBCSR_ABORT("set_data_p_2d_${nametype1}$: data-area has wrong type") area%d%${base1}$2_${prec1}$ => p END SUBROUTINE set_data_p_2d_${nametype1}$ FUNCTION dbcsr_get_data_c_${nametype1}$ (area, select_data_type, lb, ub) RESULT(DATA) !! Returns the single/double precision real/complex data !! !! Calling !! This routine is hidden behind the dbcsr_get_data interface, hence the !! need for the select_data_type argument. !! see dbcsr_get_data_p_${nametype1}$ TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area ${type1}$, INTENT(IN) :: select_data_type !! force datatype INTEGER, INTENT(IN), OPTIONAL :: lb, ub !! lower bound for pointer !! upper bound for pointer ${type1}$, DIMENSION(:), POINTER :: DATA !! pointer to data INTEGER :: l, u ! --------------------------------------------------------------------------- ! The select_data_type argument is needed to make this function unique ! enough to use in the interface. IF (KIND(select_data_type) .NE. KIND(DATA)) & DBCSR_ABORT("compiler borken") IF (ASSOCIATED(area%d)) THEN IF (area%d%data_type /= ${dkind1}$) & DBCSR_ABORT("dbcsr_get_data_c_${nametype1}$: data-area has wrong type") IF (PRESENT(lb) .OR. PRESENT(ub)) THEN l = LBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(lb)) l = lb u = UBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(ub)) u = ub IF (debug_mod) THEN IF (l .LT. LBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (u .GT. UBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") END IF DATA => area%d%${base1}$_${prec1}$ (l:u) ELSE DATA => area%d%${base1}$_${prec1}$ END IF ELSE NULLIFY (DATA) END IF END FUNCTION dbcsr_get_data_c_${nametype1}$ FUNCTION dbcsr_get_data_p_${nametype1}$ (area, lb, ub) RESULT(DATA) !! Returns the single/double precision real/complex data !! \brief dbcsr_get_data_c_${nametype1}$ !! !! Calling !! This routine can be called explicitly. TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: DATA !! pointer to data INTEGER, INTENT(IN), OPTIONAL :: lb, ub !! lower bound for pointer !! upper bound for pointer INTEGER :: l, u ! --------------------------------------------------------------------------- IF (ASSOCIATED(area%d)) THEN IF (area%d%data_type /= ${dkind1}$) & DBCSR_ABORT("dbcsr_get_data_p_${nametype1}$: data-area has wrong type") IF (PRESENT(lb) .OR. PRESENT(ub)) THEN l = LBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(lb)) l = lb u = UBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(ub)) u = ub IF (debug_mod) THEN IF (l .LT. LBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (u .GT. UBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") END IF DATA => area%d%${base1}$_${prec1}$ (l:u) ELSE DATA => area%d%${base1}$_${prec1}$ END IF ELSE NULLIFY (DATA) END IF END FUNCTION dbcsr_get_data_p_${nametype1}$ FUNCTION dbcsr_get_data_p_2d_${nametype1}$ (area, lb, ub) RESULT(DATA) !! Returns the single/double precision real/complex data !! \brief dbcsr_get_data_c_${nametype1}$ !! !! Calling !! This routine can be called explicitly. TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area ${type1}$, DIMENSION(:, :), POINTER :: DATA !! pointer to data INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: lb, ub !! lower bound for pointer !! upper bound for pointer INTEGER, DIMENSION(2) :: l, u ! --------------------------------------------------------------------------- IF (ASSOCIATED(area%d)) THEN IF (area%d%data_type /= ${dkind1}$_2d) & DBCSR_ABORT("dbcsr_get_data_p_2d_${nametype1}$: data-area has wrong type") IF (PRESENT(lb) .OR. PRESENT(ub)) THEN l = LBOUND(area%d%${base1}$2_${prec1}$) IF (PRESENT(lb)) l = lb u = UBOUND(area%d%${base1}$2_${prec1}$) IF (PRESENT(ub)) u = ub IF (debug_mod) THEN IF (l(1) .LT. LBOUND(area%d%${base1}$2_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (l(2) .LT. LBOUND(area%d%${base1}$2_${prec1}$, 2)) & DBCSR_ABORT("Out of bounds") IF (u(1) .GT. UBOUND(area%d%${base1}$2_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (u(2) .GT. UBOUND(area%d%${base1}$2_${prec1}$, 2)) & DBCSR_ABORT("Out of bounds") END IF DATA => area%d%${base1}$2_${prec1}$ (l(1):u(1), l(2):u(2)) ELSE DATA => area%d%${base1}$2_${prec1}$ END IF ELSE NULLIFY (DATA) END IF END FUNCTION dbcsr_get_data_p_2d_${nametype1}$ SUBROUTINE get_data_${nametype1}$ (area, DATA, lb, ub) !! Returns the single/double precision real/complex data TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area ${type1}$, DIMENSION(:), POINTER :: DATA !! pointer to data INTEGER, INTENT(IN), OPTIONAL :: lb, ub !! lower bound for pointer !! upper bound for pointer INTEGER :: l, u ! --------------------------------------------------------------------------- IF (ASSOCIATED(area%d)) THEN IF (area%d%data_type /= ${dkind1}$) & DBCSR_ABORT("get_data_${nametype1}$: data-area has wrong type") IF (PRESENT(lb) .OR. PRESENT(ub)) THEN l = LBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(lb)) l = lb u = UBOUND(area%d%${base1}$_${prec1}$, 1) IF (PRESENT(ub)) u = ub IF (debug_mod) THEN IF (l < LBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (u > UBOUND(area%d%${base1}$_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") END IF DATA => area%d%${base1}$_${prec1}$ (l:u) ELSE DATA => area%d%${base1}$_${prec1}$ END IF ELSE NULLIFY (DATA) END IF END SUBROUTINE get_data_${nametype1}$ SUBROUTINE get_data_2d_${nametype1}$ (area, DATA, lb, ub) !! Returns the single/double precision real/complex data TYPE(dbcsr_data_obj), INTENT(IN) :: area !! data area ${type1}$, DIMENSION(:, :), POINTER :: DATA !! pointer to data INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: lb, ub !! lower bound for pointer !! upper bound for pointer INTEGER, DIMENSION(2) :: l, u ! --------------------------------------------------------------------------- IF (ASSOCIATED(area%d)) THEN IF (area%d%data_type /= ${dkind1}$_2d) & DBCSR_ABORT("get_data_2d_${nametype1}$: data-area has wrong type") IF (PRESENT(lb) .OR. PRESENT(ub)) THEN l = LBOUND(area%d%${base1}$2_${prec1}$) IF (PRESENT(lb)) l = lb u = UBOUND(area%d%${base1}$2_${prec1}$) IF (PRESENT(ub)) u = ub IF (debug_mod) THEN IF (l(1) < LBOUND(area%d%${base1}$2_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (l(2) < LBOUND(area%d%${base1}$2_${prec1}$, 2)) & DBCSR_ABORT("Out of bounds") IF (u(1) > UBOUND(area%d%${base1}$2_${prec1}$, 1)) & DBCSR_ABORT("Out of bounds") IF (u(2) > UBOUND(area%d%${base1}$2_${prec1}$, 2)) & DBCSR_ABORT("Out of bounds") END IF DATA => area%d%${base1}$2_${prec1}$ (l(1):u(1), l(2):u(2)) ELSE DATA => area%d%${base1}$2_${prec1}$ END IF ELSE NULLIFY (DATA) END IF END SUBROUTINE get_data_2d_${nametype1}$ ELEMENTAL FUNCTION dbcsr_scalar_${nametype1}$ (scalar) RESULT(encapsulated_scalar) !! Sets a scalar in an encapsulated data structure ${type1}$, INTENT(IN) :: scalar !! scalar to encapsulate TYPE(dbcsr_scalar_type) :: encapsulated_scalar !! encapsulated scalar encapsulated_scalar = dbcsr_scalar_zero(${dkind1}$) encapsulated_scalar%${base1}$_${prec1}$ = scalar END FUNCTION dbcsr_scalar_${nametype1}$ ELEMENTAL SUBROUTINE dbcsr_scalar_get_value_${nametype1}$ (encapsulated_scalar, value) !! Sets a scalar in an encapsulated data structure TYPE(dbcsr_scalar_type), INTENT(IN) :: encapsulated_scalar !! encapsulated scalar ${type1}$, INTENT(OUT) :: value !! value of the scalar value = encapsulated_scalar%${base1}$_${prec1}$ END SUBROUTINE dbcsr_scalar_get_value_${nametype1}$ #:endfor END MODULE dbcsr_data_methods_low dbcsr-2.8.0/src/data/dbcsr_data_operations.F000066400000000000000000000435201472627742600210030ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_data_operations !! DBCSR data operations USE dbcsr_block_operations, ONLY: dbcsr_block_transpose, & dbcsr_data_copy, & dbcsr_data_set USE dbcsr_data_methods, ONLY: dbcsr_data_get_size, & dbcsr_data_get_size_referenced, & dbcsr_data_hold, & dbcsr_data_release, & dbcsr_data_set_size_referenced, & dbcsr_get_data USE dbcsr_dist_util, ONLY: sgn USE dbcsr_kinds, ONLY: real_4, & real_8 USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_type, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_data_operations' PUBLIC :: dbcsr_data_copyall, dbcsr_data_convert, & dbcsr_copy_sort_data, & dbcsr_sort_data PUBLIC :: dbcsr_switch_data_area CONTAINS SUBROUTINE dbcsr_switch_data_area(matrix, data_area, previous_data_area) !! Sets the data area of a matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix for which to set the data area TYPE(dbcsr_data_obj), INTENT(IN) :: data_area !! data area to set TYPE(dbcsr_data_obj), INTENT(OUT), OPTIONAL :: previous_data_area !! previous data area CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_switch_data_area' INTEGER :: handle ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (PRESENT(previous_data_area)) THEN previous_data_area = matrix%data_area ELSE CALL dbcsr_data_release(matrix%data_area) END IF matrix%data_area = data_area CALL dbcsr_data_hold(matrix%data_area) CALL timestop(handle) END SUBROUTINE dbcsr_switch_data_area SUBROUTINE dbcsr_data_copyall(target_area, source_area, shallow) !! Copies a data area, deep by default. TYPE(dbcsr_data_obj), INTENT(INOUT) :: target_area !! target data area TYPE(dbcsr_data_obj), INTENT(IN) :: source_area !! source data area LOGICAL, INTENT(IN), OPTIONAL :: shallow !! shallow copy (default is deep) INTEGER :: i, n LOGICAL :: shallow_copy ! --------------------------------------------------------------------------- IF (.NOT. ASSOCIATED(source_area%d)) & DBCSR_ABORT("Attempt to copy unassigned data") IF (source_area%d%refcount .LE. 0) & DBCSR_WARN("Attempt to copy unheld data") shallow_copy = .FALSE. IF (PRESENT(shallow)) shallow_copy = shallow IF (shallow_copy) THEN target_area = source_area CALL dbcsr_data_hold(target_area) ELSE IF (.NOT. ASSOCIATED(target_area%d)) & DBCSR_ABORT("Target area does not exist.") CALL dbcsr_data_set_size_referenced(target_area, & dbcsr_data_get_size_referenced(source_area)) n = dbcsr_data_get_size_referenced(source_area) SELECT CASE (target_area%d%data_type) CASE (dbcsr_type_real_4) !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(I) SHARED(target_area,source_area,n) DO i = 1, n target_area%d%r_sp(i) = source_area%d%r_sp(i) END DO CASE (dbcsr_type_real_8) !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(I) SHARED(target_area,source_area,n) DO i = 1, n target_area%d%r_dp(i) = source_area%d%r_dp(i) END DO CASE (dbcsr_type_complex_4) !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(I) SHARED(target_area,source_area,n) DO i = 1, n target_area%d%c_sp(i) = source_area%d%c_sp(i) END DO CASE (dbcsr_type_complex_8) !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(I) SHARED(target_area,source_area,n) DO i = 1, n target_area%d%c_dp(i) = source_area%d%c_dp(i) END DO CASE default DBCSR_ABORT("Invalid data type") END SELECT END IF ! CALL timestop(error_handle) END SUBROUTINE dbcsr_data_copyall SUBROUTINE dbcsr_data_convert(target_area, source_area, drop_real, & multiply_by_i) !! Copies a data area, converting data type TYPE(dbcsr_data_obj), INTENT(INOUT) :: target_area !! target data area TYPE(dbcsr_data_obj), INTENT(IN) :: source_area !! source data area LOGICAL, INTENT(IN), OPTIONAL :: drop_real, multiply_by_i !! drops real part of complex numbers instead of the imaginary part; default is false !! converts real to complex by placing into imaginary instead of real part COMPLEX(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: s_data_c, t_data_c COMPLEX(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: s_data_z, t_data_z INTEGER :: n, ns, nt LOGICAL :: keep_real, noimult REAL(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: s_data_r, t_data_r REAL(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: s_data_d, t_data_d ! --------------------------------------------------------------------------- IF (.NOT. ASSOCIATED(source_area%d)) & DBCSR_WARN("Attempt to copy unassigned data") IF (source_area%d%refcount .LE. 0) & DBCSR_WARN("Attempt to copy unheld data") IF (.NOT. ASSOCIATED(source_area%d)) THEN RETURN END IF keep_real = .TRUE. IF (PRESENT(drop_real)) keep_real = .NOT. drop_real noimult = .TRUE. IF (PRESENT(multiply_by_i)) noimult = .NOT. multiply_by_i ns = dbcsr_data_get_size_referenced(source_area) nt = dbcsr_data_get_size_referenced(target_area) n = MIN(ns, nt) IF (n .GT. 0) THEN SELECT CASE (source_area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(source_area, s_data_d) SELECT CASE (target_area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(target_area, t_data_d) t_data_d(1:n) = s_data_d(1:n) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(target_area, t_data_r) t_data_r(1:n) = REAL(s_data_d(1:n), KIND=real_4) CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(target_area, t_data_z) IF (noimult) THEN t_data_z(1:n) = CMPLX(s_data_d(1:n), KIND=real_8) ELSE t_data_z(1:n) = CMPLX(0.0, s_data_d(1:n), KIND=real_8) END IF CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(target_area, t_data_c) IF (noimult) THEN t_data_c(1:n) = CMPLX(s_data_d(1:n), KIND=real_4) ELSE t_data_c(1:n) = CMPLX(0.0, s_data_d(1:n), KIND=real_4) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE (dbcsr_type_real_4) CALL dbcsr_get_data(source_area, s_data_r) SELECT CASE (target_area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(target_area, t_data_d) t_data_d(1:n) = REAL(s_data_r(1:n), KIND=real_8) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(target_area, t_data_r) t_data_r(1:n) = s_data_r(1:n) CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(target_area, t_data_z) IF (noimult) THEN t_data_z(1:n) = CMPLX(s_data_r(1:n), KIND=real_8) ELSE t_data_z(1:n) = CMPLX(0.0, s_data_r(1:n), KIND=real_8) END IF CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(target_area, t_data_c) IF (noimult) THEN t_data_c(1:n) = CMPLX(s_data_r(1:n), KIND=real_4) ELSE t_data_c(1:n) = CMPLX(0.0, s_data_r(1:n), KIND=real_4) END IF CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(source_area, s_data_z) SELECT CASE (target_area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(target_area, t_data_d) IF (keep_real) THEN t_data_d(1:n) = REAL(s_data_z(1:n), KIND=real_8) ELSE t_data_d(1:n) = AIMAG(s_data_z(1:n)) END IF CASE (dbcsr_type_real_4) CALL dbcsr_get_data(target_area, t_data_r) IF (keep_real) THEN t_data_r(1:n) = REAL(s_data_z(1:n), KIND=real_4) ELSE t_data_r(1:n) = REAL(AIMAG(s_data_z(1:n)), KIND=real_4) END IF CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(target_area, t_data_z) t_data_z(1:n) = s_data_z(1:n) CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(target_area, t_data_c) t_data_c(1:n) = CMPLX(s_data_z(1:n), KIND=real_4) CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(source_area, s_data_c) SELECT CASE (target_area%d%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(target_area, t_data_d) IF (keep_real) THEN t_data_d(1:n) = REAL(s_data_c(1:n), KIND=real_8) ELSE t_data_d(1:n) = REAL(AIMAG(s_data_c(1:n)), KIND=real_8) END IF CASE (dbcsr_type_real_4) CALL dbcsr_get_data(target_area, t_data_r) IF (keep_real) THEN t_data_r(1:n) = REAL(s_data_c(1:n), KIND=real_4) ELSE t_data_r(1:n) = AIMAG(s_data_c(1:n)) END IF CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(target_area, t_data_z) t_data_z(1:n) = CMPLX(s_data_c(1:n), KIND=real_8) CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(target_area, t_data_c) t_data_c(1:n) = s_data_c(1:n) CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE default DBCSR_ABORT("Invalid data type") END SELECT END IF END SUBROUTINE dbcsr_data_convert SUBROUTINE dbcsr_copy_sort_data(blk_p, old_blk_p, row_p, col_i, rbs, cbs, & dst, src, mark_transposed, transpose_blocks) !! Sorts the data in a matrix so that the data blocks follow !! sequentially and does various transposing options. !! As opposed to dbcsr_sort_data, this routine calculates block sizes INTEGER, DIMENSION(:), INTENT(INOUT) :: blk_p !! re-arranged block pointers reflecting the new data order INTEGER, DIMENSION(:), INTENT(IN) :: old_blk_p, row_p, col_i, rbs, cbs !! current block pointers !! index !! index !! sizes of the blocked rows !! sizes of the blocked columns TYPE(dbcsr_data_obj), INTENT(INOUT) :: dst !! sorted data TYPE(dbcsr_data_obj), INTENT(IN) :: src !! existing unordered data LOGICAL, INTENT(IN), OPTIONAL :: mark_transposed, transpose_blocks !! mark data as transposed by negating the blk_p index entries !! transpose data blocks INTEGER :: blk, col_size, nblks, nrows, nze, & nze_prev, row, row_size LOGICAL :: mark, trb ! --------------------------------------------------------------------------- ! Analyze parameters mark = .FALSE. IF (PRESENT(mark_transposed)) mark = mark_transposed trb = .FALSE. IF (PRESENT(transpose_blocks)) trb = transpose_blocks ! nblks = SIZE(old_blk_p) nrows = SIZE(row_p) - 1 IF (SIZE(blk_p) < nblks) & DBCSR_ABORT('Destination blk_p too small.') IF (nblks .GE. 1) & blk_p(1) = SGN(1, old_blk_p(1), mark) nze_prev = 0 DO row = 1, nrows row_size = rbs(row) DO blk = row_p(row) + 1, row_p(row + 1) IF (old_blk_p(blk) .NE. 0) THEN col_size = cbs(col_i(blk)) nze = row_size*col_size IF (blk .GT. 1) THEN blk_p(blk) = SGN(ABS(blk_p(blk - 1)) + nze_prev, old_blk_p(blk), & mark) END IF IF (ABS(blk_p(blk)) + nze - 1 > dbcsr_data_get_size(dst)) & DBCSR_ABORT('Destination data space is too small.') IF (.NOT. trb) THEN CALL dbcsr_data_copy(dst=dst, dst_lb=(/ABS(blk_p(blk))/), & dst_sizes=(/nze/), & src=src, src_lb=(/ABS(old_blk_p(blk))/), & src_sizes=(/nze/)) !CALL dbcsr_data_set (dst, ABS(blk_p(blk)), nze,& ! src, source_lb=ABS(old_blk_p(blk))) ELSE CALL dbcsr_block_transpose(dst, src, & col_size, row_size, & lb=ABS(blk_p(blk)), source_lb=ABS(old_blk_p(blk))) END IF nze_prev = nze END IF ! blk exists END DO ! blk END DO ! row END SUBROUTINE dbcsr_copy_sort_data SUBROUTINE dbcsr_sort_data(blk_p, old_blk_p, sizes, dsts, src, & srcs, old_blk_d) !! Sorts the data in a matrix so that the data blocks follow !! sequentially. INTEGER, DIMENSION(:), INTENT(INOUT) :: blk_p !! re-arranged block pointers reflecting the new data order INTEGER, DIMENSION(:), INTENT(IN) :: old_blk_p, sizes !! current block pointers !! sizes of the data blocks TYPE(dbcsr_data_obj), INTENT(INOUT) :: dsts !! sorted data TYPE(dbcsr_data_obj), INTENT(IN) :: src !! existing unordered data TYPE(dbcsr_data_obj), DIMENSION(:), INTENT(IN), & OPTIONAL :: srcs !! multiple source areas INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: old_blk_d CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_sort_data' INTEGER :: handle, i, nblks LOGICAL :: multidata ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) multidata = PRESENT(srcs) .AND. PRESENT(old_blk_d) nblks = SIZE(old_blk_p) IF (nblks .GT. 0) THEN !$OMP BARRIER !$OMP MASTER blk_p(1) = SIGN(1, old_blk_p(1)) DO i = 2, nblks blk_p(i) = SIGN(ABS(blk_p(i - 1)) + sizes(i - 1), old_blk_p(i)) END DO CALL dbcsr_data_set_size_referenced(dsts, & ABS(blk_p(nblks)) + sizes(nblks) - 1) !$OMP END MASTER !$OMP BARRIER !$OMP DO DO i = 1, nblks IF (old_blk_p(i) .NE. 0) THEN IF (.NOT. multidata) THEN CALL dbcsr_data_set(dsts, & ABS(blk_p(i)), sizes(i), & src, source_lb=ABS(old_blk_p(i))) !dst(ABS(blk_p(i)):ABS(blk_p(i))+sizes(i)-1) =& ! src(ABS(old_blk_p(i)):ABS(old_blk_p(i))+sizes(i)-1) ELSE CALL dbcsr_data_set(dsts, & ABS(blk_p(i)), sizes(i), & srcs(old_blk_d(i)), source_lb=ABS(old_blk_p(i))) !dst(ABS(blk_p(i)):ABS(blk_p(i))+sizes(i)-1) =& ! srcs(old_blk_d(i))%d& ! %r_dp(ABS(old_blk_p(i)):ABS(old_blk_p(i))+sizes(i)-1) END IF END IF END DO !$OMP END DO NOWAIT END IF CALL timestop(handle) END SUBROUTINE dbcsr_sort_data END MODULE dbcsr_data_operations dbcsr-2.8.0/src/data/dbcsr_data_types.F000066400000000000000000000164621472627742600177710ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_data_types !! Types related to DBCSR data area USE dbcsr_acc_devmem, ONLY: acc_devmem_type USE dbcsr_acc_event, ONLY: acc_event_type USE dbcsr_acc_stream, ONLY: acc_stream_type USE dbcsr_kinds, ONLY: & dp, int_4, int_4_size, int_8, int_8_size, real_4, real_4_size, real_8, real_8_size !$ USE OMP_LIB, ONLY: omp_lock_kind #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_data_types' PUBLIC :: dbcsr_data_obj, dbcsr_data_area_type, dbcsr_scalar_type PUBLIC :: dbcsr_datatype_sizeof PUBLIC :: dbcsr_mempool_type, & dbcsr_mempool_entry_type, & dbcsr_memtype_type, & dbcsr_memtype_default PUBLIC :: dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_real_default, dbcsr_type_complex_default, & dbcsr_type_real_4_2d, dbcsr_type_real_8_2d, & dbcsr_type_complex_4_2d, dbcsr_type_complex_8_2d, & dbcsr_type_int_4, dbcsr_type_int_8 TYPE dbcsr_scalar_type !! Stores a scalar in any of the supported data types. !! !! Reasoning !! Easier routine interfaces REAL(KIND=real_4) :: r_sp = -1.0_real_4 !! stores real values in single precision REAL(KIND=real_8) :: r_dp = -1.0_real_8 !! stores real values in double precision COMPLEX(KIND=real_4) :: c_sp = (-1.0_real_4, -1.0_real_4) !! stores complex values in single precision COMPLEX(KIND=real_8) :: c_dp = (-1.0_real_8, -1.0_real_8) !! stores complex values in double precision INTEGER :: data_type = -1 !! which of the data types is actually used END TYPE dbcsr_scalar_type TYPE dbcsr_data_obj TYPE(dbcsr_data_area_type), POINTER :: d => Null() END TYPE dbcsr_data_obj TYPE dbcsr_mempool_type !! Memory related types TYPE(dbcsr_mempool_entry_type), POINTER :: root => Null() INTEGER :: capacity = 1 !$ INTEGER(KIND=omp_lock_kind) :: lock = -1_omp_lock_kind END TYPE dbcsr_mempool_type TYPE dbcsr_mempool_entry_type TYPE(dbcsr_data_obj) :: area = dbcsr_data_obj() TYPE(dbcsr_mempool_entry_type), POINTER :: next => Null() END TYPE dbcsr_mempool_entry_type TYPE dbcsr_memtype_type LOGICAL :: mpi = .FALSE. LOGICAL :: acc_hostalloc = .FALSE. LOGICAL :: acc_devalloc = .FALSE. TYPE(acc_stream_type) :: acc_stream = acc_stream_type() TYPE(dbcsr_mempool_type), POINTER :: pool => Null() REAL(KIND=dp) :: oversize_factor = 1.0 END TYPE dbcsr_memtype_type !providing pool=Null() explicitly to circumvent bug in ifort 12.1 TYPE(dbcsr_memtype_type), PARAMETER :: dbcsr_memtype_default = dbcsr_memtype_type(pool=Null()) TYPE dbcsr_data_area_type !! Stores actual data INTEGER(KIND=int_4), DIMENSION(:), POINTER, CONTIGUOUS :: i4 => Null() INTEGER(KIND=int_8), DIMENSION(:), POINTER, CONTIGUOUS :: i8 => Null() REAL(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: r_sp => Null() !! stores real values in single precision REAL(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: r_dp => Null() !! stores real values in double precision COMPLEX(KIND=real_4), DIMENSION(:), POINTER, CONTIGUOUS :: c_sp => Null() !! stores complex values in single precision COMPLEX(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: c_dp => Null() !! stores complex values in double precision REAL(KIND=real_4), DIMENSION(:, :), POINTER :: r2_sp => Null() REAL(KIND=real_8), DIMENSION(:, :), POINTER :: r2_dp => Null() COMPLEX(KIND=real_4), DIMENSION(:, :), POINTER :: c2_sp => Null() COMPLEX(KIND=real_8), DIMENSION(:, :), POINTER :: c2_dp => Null() INTEGER :: ref_size = -1 !! last data element in array actually referenced INTEGER :: refcount = -1 !! reference counter for current structure INTEGER :: id = -1 TYPE(dbcsr_memtype_type) :: memory_type = dbcsr_memtype_default !! type of memory where data lives INTEGER :: data_type = -1 !! which of the data types is actually used TYPE(acc_devmem_type) :: acc_devmem = acc_devmem_type() TYPE(acc_event_type) :: acc_ready = acc_event_type() END TYPE dbcsr_data_area_type ! Type definitions: ! * bit 0: always 1 ! * bit 1: single (0: 4) vs. double (1: 1) ! * bit 2: real (0) vs. complex (1) ! * bit 3: dimension (0: 1, 1: 2) ! * bit 4: floating point (0) or integer type (1) INTEGER, PARAMETER :: dbcsr_type_real_4 = 1 !001 INTEGER, PARAMETER :: dbcsr_type_real_8 = 3 !011 INTEGER, PARAMETER :: dbcsr_type_complex_4 = 5 !101 INTEGER, PARAMETER :: dbcsr_type_complex_8 = 7 !111 INTEGER, PARAMETER :: dbcsr_type_real_4_2d = 9 !1001 INTEGER, PARAMETER :: dbcsr_type_real_8_2d = 11 !1011 INTEGER, PARAMETER :: dbcsr_type_complex_4_2d = 13 !1101 INTEGER, PARAMETER :: dbcsr_type_complex_8_2d = 15 !1111 INTEGER, PARAMETER :: dbcsr_type_int_4 = 17 !10001 INTEGER, PARAMETER :: dbcsr_type_int_8 = 19 !10011 INTEGER, PARAMETER :: dbcsr_type_real_default = dbcsr_type_real_8 INTEGER, PARAMETER :: dbcsr_type_complex_default = dbcsr_type_complex_8 CONTAINS FUNCTION dbcsr_datatype_sizeof(datatype) RESULT(size) !! Helper-routine, returns size of given datatype in terms of bytes. INTEGER, INTENT(IN) :: datatype INTEGER :: size size = 0 SELECT CASE (datatype) CASE (dbcsr_type_int_4) size = int_4_size CASE (dbcsr_type_int_8) size = int_8_size CASE (dbcsr_type_real_4) size = real_4_size CASE (dbcsr_type_real_8) size = real_8_size CASE (dbcsr_type_complex_4) size = (2*real_4_size) CASE (dbcsr_type_complex_8) size = (2*real_8_size) CASE default DBCSR_ABORT("Invalid data type") END SELECT END FUNCTION dbcsr_datatype_sizeof END MODULE dbcsr_data_types dbcsr-2.8.0/src/data/dbcsr_mem_methods.F000066400000000000000000000243741472627742600201360ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mem_methods !! DBCSR Memory Pool to avoid slow allocations of accelerator memory USE dbcsr_acc_stream, ONLY: acc_stream_associated, & acc_stream_equal, & acc_stream_type USE dbcsr_data_methods_low, ONLY: dbcsr_data_exists, & dbcsr_data_get_size, & internal_data_deallocate USE dbcsr_data_types, ONLY: dbcsr_data_obj, & dbcsr_mempool_entry_type, & dbcsr_mempool_type, & dbcsr_memtype_type USE dbcsr_kinds, ONLY: dp !$ USE OMP_LIB, ONLY: omp_set_lock, omp_unset_lock, omp_init_lock, omp_destroy_lock #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mem_methods' PUBLIC :: dbcsr_mempool_get, dbcsr_mempool_add, dbcsr_mempool_limit_capacity PUBLIC :: dbcsr_mempool_destruct, dbcsr_mempool_clear PUBLIC :: dbcsr_memtype_setup, dbcsr_memtype_equal LOGICAL, PARAMETER :: debug = .FALSE. CONTAINS SUBROUTINE dbcsr_mempool_create(pool) !! Creates a memory pool. TYPE(dbcsr_mempool_type), POINTER :: pool IF (ASSOCIATED(pool)) DBCSR_ABORT("pool already allocated") ALLOCATE (pool) !$ CALL OMP_INIT_LOCK(pool%lock) ALLOCATE (pool%root) !root always allocated, but unused. Simplifies looping. END SUBROUTINE dbcsr_mempool_create SUBROUTINE dbcsr_mempool_limit_capacity(pool, capacity) !! Ensures that mempool has at least the given capacity. TYPE(dbcsr_mempool_type), POINTER :: pool INTEGER, INTENT(IN) :: capacity IF (.NOT. ASSOCIATED(pool)) RETURN !$ CALL OMP_SET_LOCK(pool%lock) pool%capacity = MAX(pool%capacity, capacity) !$ CALL OMP_UNSET_LOCK(pool%lock) END SUBROUTINE dbcsr_mempool_limit_capacity FUNCTION dbcsr_mempool_get(memtype, datatype, datasize) RESULT(res) !! Picks a suitable data_area from mempool, returns Null() if none found. TYPE(dbcsr_memtype_type) :: memtype INTEGER, INTENT(IN) :: datatype, datasize TYPE(dbcsr_data_obj) :: res INTEGER :: best_size, s TYPE(dbcsr_mempool_entry_type), POINTER :: best_cur, best_prev, cur, prev TYPE(dbcsr_mempool_type), POINTER :: pool pool => memtype%pool IF (.NOT. ASSOCIATED(pool)) DBCSR_ABORT("pool not allocated") !$ CALL OMP_SET_LOCK(pool%lock) res%d => Null() best_cur => Null() best_prev => Null() best_size = HUGE(1) prev => Null() cur => pool%root DO WHILE (ASSOCIATED(cur%next)) prev => cur cur => cur%next s = dbcsr_data_get_size(cur%area) IF (s < datasize) CYCLE IF (.NOT. dbcsr_memtype_equal(cur%area%d%memory_type, memtype)) CYCLE IF (cur%area%d%data_type /= datatype) CYCLE !we found a match IF (s < best_size) THEN best_cur => cur best_prev => prev best_size = s END IF END DO IF (ASSOCIATED(best_cur)) THEN IF (best_cur%area%d%refcount /= 0) DBCSR_ABORT("refcount /= 0") best_cur%area%d%refcount = 1 best_prev%next => best_cur%next res = best_cur%area DEALLOCATE (best_cur) END IF !$ CALL OMP_UNSET_LOCK(pool%lock) IF (.NOT. ASSOCIATED(res%d)) & CALL mempool_collect_garbage(pool) END FUNCTION dbcsr_mempool_get SUBROUTINE dbcsr_mempool_add(area) !! Adds an unused (refcount==0) data_area to the pool. TYPE(dbcsr_data_obj) :: area TYPE(dbcsr_mempool_entry_type), POINTER :: new_entry TYPE(dbcsr_mempool_type), POINTER :: pool pool => area%d%memory_type%pool IF (.NOT. ASSOCIATED(pool)) DBCSR_ABORT("pool not allocated") IF (.NOT. dbcsr_data_exists(area)) DBCSR_ABORT("area not allocated") IF (area%d%refcount /= 0) DBCSR_ABORT("refcount /= 0") CALL mempool_collect_garbage(pool) !$ CALL OMP_SET_LOCK(pool%lock) ALLOCATE (new_entry) new_entry%area = area new_entry%next => pool%root%next pool%root%next => new_entry !$ CALL OMP_UNSET_LOCK(pool%lock) END SUBROUTINE dbcsr_mempool_add SUBROUTINE mempool_collect_garbage(pool) !! Ensures that pool_size < max_size, e.g. that there is a free slot. TYPE(dbcsr_mempool_type), POINTER :: pool INTEGER :: n TYPE(dbcsr_mempool_entry_type), POINTER :: cur, prev IF (.NOT. ASSOCIATED(pool)) DBCSR_ABORT("pool not allocated") !$ CALL OMP_SET_LOCK(pool%lock) prev => pool%root cur => pool%root%next n = 0 DO WHILE (ASSOCIATED(cur)) n = n + 1 IF (n >= pool%capacity) THEN CALL internal_data_deallocate(cur%area%d) DEALLOCATE (cur%area%d) prev%next => cur%next DEALLOCATE (cur) cur => prev%next ELSE prev => cur cur => cur%next END IF END DO !$ CALL OMP_UNSET_LOCK(pool%lock) END SUBROUTINE mempool_collect_garbage SUBROUTINE dbcsr_mempool_destruct(pool) !! Finalizes mempool, includes deallocation of all contained data_areas. TYPE(dbcsr_mempool_type), POINTER :: pool IF (.NOT. ASSOCIATED(pool)) DBCSR_ABORT("pool not allocated") CALL dbcsr_mempool_clear(pool) !$ CALL OMP_DESTROY_LOCK(pool%lock) DEALLOCATE (pool%root) DEALLOCATE (pool) END SUBROUTINE dbcsr_mempool_destruct SUBROUTINE dbcsr_mempool_clear(pool) !! Deallocates all data_areas contained in given mempool. TYPE(dbcsr_mempool_type), POINTER :: pool CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_mempool_clear' INTEGER :: handle TYPE(dbcsr_mempool_entry_type), POINTER :: cur, prev IF (.NOT. ASSOCIATED(pool)) DBCSR_ABORT("pool not allocated") CALL timeset(routineN, handle) !$ CALL OMP_SET_LOCK(pool%lock) cur => pool%root%next DO WHILE (ASSOCIATED(cur)) CALL internal_data_deallocate(cur%area%d) DEALLOCATE (cur%area%d) prev => cur cur => cur%next DEALLOCATE (prev) END DO NULLIFY (pool%root%next) !$ CALL OMP_UNSET_LOCK(pool%lock) CALL timestop(handle) END SUBROUTINE dbcsr_mempool_clear SUBROUTINE dbcsr_memtype_setup(memtype, acc_hostalloc, acc_devalloc, mpi, & !! Ensures that given memtype has requested settings. acc_stream, oversize_factor, has_pool) TYPE(dbcsr_memtype_type), INTENT(INOUT) :: memtype LOGICAL, INTENT(IN), OPTIONAL :: acc_hostalloc, acc_devalloc, mpi TYPE(acc_stream_type), OPTIONAL :: acc_stream REAL(KIND=dp), OPTIONAL :: oversize_factor LOGICAL, INTENT(IN), OPTIONAL :: has_pool LOGICAL :: is_ok, my_has_pool TYPE(dbcsr_memtype_type) :: aim ! variable aim is initialized with default values from type definition my_has_pool = .FALSE. IF (PRESENT(has_pool)) my_has_pool = has_pool IF (PRESENT(acc_hostalloc)) aim%acc_hostalloc = acc_hostalloc IF (PRESENT(acc_devalloc)) aim%acc_devalloc = acc_devalloc IF (PRESENT(mpi)) aim%mpi = mpi IF (PRESENT(acc_stream)) aim%acc_stream = acc_stream IF (PRESENT(oversize_factor)) aim%oversize_factor = oversize_factor IF (.NOT. aim%acc_devalloc .EQV. acc_stream_associated(aim%acc_stream)) & DBCSR_ABORT("acc_stream missing") is_ok = .TRUE. is_ok = is_ok .AND. (memtype%acc_hostalloc .EQV. aim%acc_hostalloc) is_ok = is_ok .AND. (memtype%acc_devalloc .EQV. aim%acc_devalloc) is_ok = is_ok .AND. (memtype%mpi .EQV. aim%mpi) is_ok = is_ok .AND. acc_stream_equal(memtype%acc_stream, aim%acc_stream) is_ok = is_ok .AND. (memtype%oversize_factor == aim%oversize_factor) is_ok = is_ok .AND. (ASSOCIATED(memtype%pool) .EQV. my_has_pool) IF (.NOT. is_ok) THEN IF (ASSOCIATED(memtype%pool)) & CALL dbcsr_mempool_destruct(memtype%pool) memtype%acc_hostalloc = aim%acc_hostalloc memtype%acc_devalloc = aim%acc_devalloc memtype%mpi = aim%mpi memtype%acc_stream = aim%acc_stream memtype%oversize_factor = aim%oversize_factor IF (my_has_pool) & CALL dbcsr_mempool_create(memtype%pool) END IF END SUBROUTINE dbcsr_memtype_setup FUNCTION dbcsr_memtype_equal(mt1, mt2) RESULT(res) !! Test if two memtypes are equal TYPE(dbcsr_memtype_type), INTENT(in) :: mt1, mt2 LOGICAL :: res res = (mt1%mpi .EQV. mt2%mpi) .AND. & (mt1%acc_hostalloc .EQV. mt2%acc_hostalloc) .AND. & (mt1%acc_devalloc .EQV. mt2%acc_devalloc) .AND. & (ASSOCIATED(mt1%pool) .EQV. ASSOCIATED(mt2%pool)) .AND. & (.NOT. ASSOCIATED(mt1%pool) .OR. ASSOCIATED(mt1%pool, mt2%pool)) END FUNCTION dbcsr_memtype_equal END MODULE dbcsr_mem_methods dbcsr-2.8.0/src/data/dbcsr_ptr_util.F000066400000000000000000000424351472627742600174750ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_ptr_util !! DBCSR pointer and unmanaged array utilities USE dbcsr_acc_hostmem, ONLY: acc_hostmem_allocate, & acc_hostmem_deallocate USE dbcsr_config, ONLY: dbcsr_cfg USE dbcsr_data_types, ONLY: dbcsr_data_obj, & dbcsr_memtype_default, & dbcsr_memtype_type, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8 USE dbcsr_kinds, ONLY: dp, & int_4, & int_8, & real_4, & real_8 USE dbcsr_mpiwrap, ONLY: mp_allocate, & mp_deallocate #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_ptr_util' LOGICAL, PARAMETER :: careful_mod = .FALSE. PUBLIC :: ensure_array_size PUBLIC :: memory_allocate, memory_deallocate PUBLIC :: memory_zero PUBLIC :: pointer_view PUBLIC :: pointer_rank_remap2 PUBLIC :: memory_copy INTERFACE ensure_array_size MODULE PROCEDURE ensure_array_size_i, ensure_array_size_l MODULE PROCEDURE ensure_array_size_s, ensure_array_size_d, & ensure_array_size_c, ensure_array_size_z END INTERFACE INTERFACE pointer_view MODULE PROCEDURE pointer_view_s, pointer_view_d, & pointer_view_c, pointer_view_z MODULE PROCEDURE pointer_view_i, pointer_view_l MODULE PROCEDURE pointer_view_a END INTERFACE INTERFACE pointer_rank_remap2 MODULE PROCEDURE pointer_s_rank_remap2, pointer_d_rank_remap2, & pointer_c_rank_remap2, pointer_z_rank_remap2, & pointer_l_rank_remap2, pointer_i_rank_remap2 END INTERFACE INTERFACE memory_copy MODULE PROCEDURE mem_copy_i, mem_copy_l, & mem_copy_s, mem_copy_d, & mem_copy_c, mem_copy_z END INTERFACE INTERFACE memory_zero MODULE PROCEDURE mem_zero_i, mem_zero_l MODULE PROCEDURE mem_zero_s, mem_zero_d, mem_zero_c, mem_zero_z END INTERFACE INTERFACE memory_allocate MODULE PROCEDURE mem_alloc_i, mem_alloc_l, mem_alloc_s, mem_alloc_d, mem_alloc_c, mem_alloc_z MODULE PROCEDURE mem_alloc_i_2d, mem_alloc_l_2d, mem_alloc_s_2d, mem_alloc_d_2d, mem_alloc_c_2d, mem_alloc_z_2d END INTERFACE INTERFACE memory_deallocate MODULE PROCEDURE mem_dealloc_i, mem_dealloc_l, mem_dealloc_s, mem_dealloc_d, mem_dealloc_c, mem_dealloc_z MODULE PROCEDURE mem_dealloc_i_2d, mem_dealloc_l_2d, mem_dealloc_s_2d, mem_dealloc_d_2d, mem_dealloc_c_2d, mem_dealloc_z_2d END INTERFACE CONTAINS FUNCTION pointer_view_a(new_area, area, offset, len) RESULT(narea2) !! Repoints a pointer into a part of a data area TYPE(dbcsr_data_obj), INTENT(INOUT) :: new_area !! repoints this encapsulated pointer TYPE(dbcsr_data_obj), INTENT(IN) :: area !! area to point into INTEGER, INTENT(IN) :: offset !! point to this offset in area INTEGER, INTENT(IN), OPTIONAL :: len !! length of data area to point to TYPE(dbcsr_data_obj) :: narea2 !! copy of new_area IF (area%d%data_type /= new_area%d%data_type) & DBCSR_ABORT("Incompatible data types.") IF (PRESENT(len)) THEN SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_4) new_area%d%r_sp => area%d%r_sp(offset:offset + len - 1) CASE (dbcsr_type_real_8) new_area%d%r_dp => area%d%r_dp(offset:offset + len - 1) CASE (dbcsr_type_complex_4) new_area%d%c_sp => area%d%c_sp(offset:offset + len - 1) CASE (dbcsr_type_complex_8) new_area%d%c_dp => area%d%c_dp(offset:offset + len - 1) CASE default DBCSR_ABORT("Invalid data type.") END SELECT ELSE SELECT CASE (area%d%data_type) CASE (dbcsr_type_real_4) new_area%d%r_sp => area%d%r_sp(offset:) CASE (dbcsr_type_real_8) new_area%d%r_dp => area%d%r_dp(offset:) CASE (dbcsr_type_complex_4) new_area%d%c_sp => area%d%c_sp(offset:) CASE (dbcsr_type_complex_8) new_area%d%c_dp => area%d%c_dp(offset:) CASE default DBCSR_ABORT("Invalid data type.") END SELECT END IF narea2 = new_area END FUNCTION pointer_view_a #:include 'dbcsr.fypp' #:for nametype1, type1, zero1 in inst_params_all FUNCTION pointer_view_${nametype1}$ (original, lb, ub) RESULT(view) !! Returns a pointer with different bounds. ${type1}$, DIMENSION(:), POINTER :: original, view !! original data pointer !! new pointer INTEGER, INTENT(IN) :: lb, ub !! lower and upper bound for the new pointer view !! lower and upper bound for the new pointer view view => original(lb:ub) END FUNCTION pointer_view_${nametype1}$ SUBROUTINE ensure_array_size_${nametype1}$ (array, array_resize, lb, ub, factor, & nocopy, memory_type, zero_pad) !! Ensures that an array is appropriately large. ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: array !! array to verify and possibly resize ${type1}$, DIMENSION(:), POINTER, OPTIONAL :: array_resize INTEGER, INTENT(IN), OPTIONAL :: lb !! desired array lower bound INTEGER, INTENT(IN) :: ub !! desired array upper bound REAL(KIND=dp), INTENT(IN), OPTIONAL :: factor !! factor by which to exaggerate enlargements LOGICAL, INTENT(IN), OPTIONAL :: nocopy, zero_pad !! copy array on enlargement; default is to copy !! zero new allocations; default is to write nothing TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: memory_type !! use special memory CHARACTER(len=*), PARAMETER :: routineN = 'ensure_array_size_${nametype1}$', & routineP = moduleN//':'//routineN INTEGER :: lb_new, lb_orig, & ub_new, ub_orig, old_size, & size_increase TYPE(dbcsr_memtype_type) :: mem_type LOGICAL :: dbg, docopy, & pad ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: newarray ! --------------------------------------------------------------------------- !CALL timeset(routineN, error_handler) dbg = .FALSE. IF (PRESENT(array_resize)) NULLIFY (array_resize) IF (PRESENT(nocopy)) THEN docopy = .NOT. nocopy ELSE docopy = .TRUE. END IF IF (PRESENT(memory_type)) THEN mem_type = memory_type ELSE mem_type = dbcsr_memtype_default END IF lb_new = 1 IF (PRESENT(lb)) lb_new = lb pad = .FALSE. IF (PRESENT(zero_pad)) pad = zero_pad ! Creates a new array if it doesn't yet exist. IF (.NOT. ASSOCIATED(array)) THEN IF (lb_new /= 1) & DBCSR_ABORT("Arrays must start at 1") CALL mem_alloc_${nametype1}$ (array, ub, mem_type=mem_type) IF (pad .AND. ub .GT. 0) CALL mem_zero_${nametype1}$ (array, ub) !CALL timestop(error_handler) RETURN END IF lb_orig = LBOUND(array, 1) ub_orig = UBOUND(array, 1) old_size = ub_orig - lb_orig + 1 ! The existing array is big enough. IF (lb_orig .LE. lb_new .AND. ub_orig .GE. ub) THEN !CALL timestop(error_handler) RETURN END IF ! A reallocation must be performed IF (dbg) WRITE (*, *) routineP//' Current bounds are', lb_orig, ':', ub_orig, & '; special?' !,mem_type !CALL timeset(routineN,timing_handle) IF (lb_orig .GT. lb_new) THEN IF (PRESENT(factor)) THEN size_increase = lb_orig - lb_new size_increase = MAX(NINT(size_increase*factor), & NINT(old_size*(factor - 1)), 0) lb_new = MIN(lb_orig, lb_new - size_increase) ELSE lb_new = lb_orig END IF END IF IF (ub_orig .LT. ub) THEN IF (PRESENT(factor)) THEN size_increase = ub - ub_orig size_increase = MAX(NINT(size_increase*factor), & NINT(old_size*(factor - 1)), 0) ub_new = MAX(ub_orig, ub + size_increase) ELSE ub_new = ub END IF ELSE ub_new = ub END IF IF (dbg) WRITE (*, *) routineP//' Resizing to bounds', lb_new, ':', ub_new ! ! Deallocates the old array if it's not needed to copy the old data. IF (.NOT. docopy) THEN IF (PRESENT(array_resize)) THEN array_resize => array NULLIFY (array) ELSE CALL mem_dealloc_${nametype1}$ (array, mem_type=mem_type) END IF END IF ! ! Allocates the new array IF (lb_new /= 1) & DBCSR_ABORT("Arrays must start at 1") CALL mem_alloc_${nametype1}$ (newarray, ub_new - lb_new + 1, mem_type) ! ! Now copy and/or zero pad. IF (docopy) THEN IF (dbg .AND. (lb_new .GT. lb_orig .OR. ub_new .LT. ub_orig)) & DBCSR_ABORT("Old extent exceeds the new one.") IF (ub_orig - lb_orig + 1 .gt. 0) THEN !newarray(lb_orig:ub_orig) = array(lb_orig:ub_orig) CALL mem_copy_${nametype1}$ (newarray(lb_orig:ub_orig), & array(lb_orig:ub_orig), ub_orig - lb_orig + 1) END IF IF (pad) THEN !newarray(lb_new:lb_orig-1) = 0 CALL mem_zero_${nametype1}$ (newarray(lb_new:lb_orig - 1), (lb_orig - 1) - lb_new + 1) !newarray(ub_orig+1:ub_new) = 0 CALL mem_zero_${nametype1}$ (newarray(ub_orig + 1:ub_new), ub_new - (ub_orig + 1) + 1) END IF IF (PRESENT(array_resize)) THEN array_resize => array NULLIFY (array) ELSE CALL mem_dealloc_${nametype1}$ (array, mem_type=mem_type) END IF ELSEIF (pad) THEN !newarray(:) = ${zero1}$ CALL mem_zero_${nametype1}$ (newarray, SIZE(newarray)) END IF array => newarray IF (dbg) WRITE (*, *) routineP//' New array size', SIZE(array) !CALL timestop(error_handler) END SUBROUTINE ensure_array_size_${nametype1}$ SUBROUTINE mem_copy_${nametype1}$ (dst, src, n) !! Copies memory area INTEGER, INTENT(IN) :: n !! length of copy ${type1}$, DIMENSION(1:n), INTENT(OUT) :: dst !! destination memory ${type1}$, DIMENSION(1:n), INTENT(IN) :: src !! source memory dst(:) = src(:) END SUBROUTINE mem_copy_${nametype1}$ SUBROUTINE mem_zero_${nametype1}$ (dst, n) !! Zeros memory area INTEGER, INTENT(IN) :: n !! length of elements to zero ${type1}$, DIMENSION(1:n), INTENT(OUT) :: dst !! destination memory dst(:) = ${zero1}$ END SUBROUTINE mem_zero_${nametype1}$ SUBROUTINE mem_alloc_${nametype1}$ (mem, n, mem_type) !! Allocates memory ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: mem !! memory to allocate INTEGER, INTENT(IN) :: n !! length of elements to allocate TYPE(dbcsr_memtype_type), INTENT(IN) :: mem_type !! memory type CHARACTER(len=*), PARAMETER :: routineN = 'mem_alloc_${nametype1}$' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, error_handle) IF (mem_type%acc_hostalloc .AND. n > 1) THEN CALL acc_hostmem_allocate(mem, n, mem_type%acc_stream) ELSE IF (mem_type%mpi .AND. dbcsr_cfg%use_mpi_allocator%val) THEN CALL mp_allocate(mem, n) ELSE ALLOCATE (mem(n)) END IF IF (careful_mod) & CALL timestop(error_handle) END SUBROUTINE mem_alloc_${nametype1}$ SUBROUTINE mem_alloc_${nametype1}$_2d(mem, sizes, mem_type) !! Allocates memory ${type1}$, DIMENSION(:, :), POINTER :: mem !! memory to allocate INTEGER, DIMENSION(2), INTENT(IN) :: sizes !! length of elements to allocate TYPE(dbcsr_memtype_type), INTENT(IN) :: mem_type !! memory type CHARACTER(len=*), PARAMETER :: routineN = 'mem_alloc_${nametype1}$_2d' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, error_handle) IF (mem_type%acc_hostalloc) THEN DBCSR_ABORT("Accelerator hostalloc not supported for 2D arrays.") !CALL acc_hostmem_allocate(mem, n, mem_type%acc_stream) ELSE IF (mem_type%mpi) THEN DBCSR_ABORT("MPI allocate not supported for 2D arrays.") !CALL mp_allocate(mem, n) ELSE ALLOCATE (mem(sizes(1), sizes(2))) END IF IF (careful_mod) & CALL timestop(error_handle) END SUBROUTINE mem_alloc_${nametype1}$_2d SUBROUTINE mem_dealloc_${nametype1}$ (mem, mem_type) !! Deallocates memory ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: mem !! memory to allocate TYPE(dbcsr_memtype_type), INTENT(IN) :: mem_type !! memory type CHARACTER(len=*), PARAMETER :: routineN = 'mem_dealloc_${nametype1}$' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, error_handle) IF (mem_type%acc_hostalloc .AND. SIZE(mem) > 1) THEN CALL acc_hostmem_deallocate(mem, mem_type%acc_stream) ELSE IF (mem_type%mpi .AND. dbcsr_cfg%use_mpi_allocator%val) THEN CALL mp_deallocate(mem) ELSE DEALLOCATE (mem) END IF IF (careful_mod) & CALL timestop(error_handle) END SUBROUTINE mem_dealloc_${nametype1}$ SUBROUTINE mem_dealloc_${nametype1}$_2d(mem, mem_type) !! Deallocates memory ${type1}$, DIMENSION(:, :), POINTER :: mem !! memory to allocate TYPE(dbcsr_memtype_type), INTENT(IN) :: mem_type !! memory type CHARACTER(len=*), PARAMETER :: routineN = 'mem_dealloc_${nametype1}$' INTEGER :: error_handle ! --------------------------------------------------------------------------- IF (careful_mod) & CALL timeset(routineN, error_handle) IF (mem_type%acc_hostalloc) THEN DBCSR_ABORT("Accelerator host deallocate not supported for 2D arrays.") !CALL acc_hostmem_deallocate(mem, mem_type%acc_stream) ELSE IF (mem_type%mpi) THEN DBCSR_ABORT("MPI deallocate not supported for 2D arrays.") !CALL mp_deallocate(mem) ELSE DEALLOCATE (mem) END IF IF (careful_mod) & CALL timestop(error_handle) END SUBROUTINE mem_dealloc_${nametype1}$_2d SUBROUTINE pointer_${nametype1}$_rank_remap2(r2p, d1, d2, r1p) !! Sets a rank-2 pointer to rank-1 data using Fortran 2003 pointer !! rank remapping. INTEGER, INTENT(IN) :: d1, d2 ${type1}$, DIMENSION(:, :), & POINTER :: r2p ${type1}$, DIMENSION(:), & POINTER :: r1p r2p(1:d1, 1:d2) => r1p(1:d1*d2) END SUBROUTINE pointer_${nametype1}$_rank_remap2 #:endfor END MODULE dbcsr_ptr_util dbcsr-2.8.0/src/dbcsr.h000066400000000000000000000514501472627742600147010ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef DBCSR_H #define DBCSR_H #include #include /* we need bool from C99 */ #:include 'data/dbcsr.fypp' static const int dbcsr_type_real_4 = 1; static const int dbcsr_type_real_8 = 3; static const int dbcsr_type_complex_4 = 5; static const int dbcsr_type_complex_8 = 7; static const int dbcsr_filter_frobenius = 1; static const int dbcsr_norm_frobenius = 1; static const int dbcsr_norm_maxabsnorm = 2; static const int dbcsr_norm_gershgorin = 3; static const int dbcsr_norm_column = 4; static const int dbcsr_func_inverse = 0; static const int dbcsr_func_tanh = 1; static const int dbcsr_func_dtanh = 2; static const int dbcsr_func_ddtanh = 3; static const int dbcsr_func_artanh = 4; static const int dbcsr_func_inverse_special = 5; static const int dbcsr_func_spread_from_zero = 6; static const int dbcsr_func_sin = 7; static const int dbcsr_func_dsin = 8; static const int dbcsr_func_ddsin = 9; static const int dbcsr_func_asin = 10; static const int dbcsr_func_cos = 11; static const int dbcsr_func_truncate = 12; static const char dbcsr_type_invalid = '0'; static const char dbcsr_type_no_symmetry = 'N'; static const char dbcsr_type_symmetric = 'S'; static const char dbcsr_type_antisymmetric = 'A'; static const char dbcsr_type_hermitian = 'H'; static const char dbcsr_type_antihermitian = 'K'; static const char dbcsr_no_transpose = 'N'; static const char dbcsr_transpose = 'T'; static const char dbcsr_conjugate_transpose = 'C'; static const char dbcsr_repl_none = 'N'; static const char dbcsr_repl_row = 'R'; static const char dbcsr_repl_col = 'C'; static const char dbcsr_repl_full = 'A'; typedef void* dbcsr_matrix; typedef void* dbcsr_distribution; typedef void* dbcsr_iterator; #if defined(__cplusplus) extern "C" { #endif //----------------------------------------------------! // lib init/finalize ! //----------------------------------------------------! void c_dbcsr_clear_mempools(); void c_dbcsr_mp_grid_setup(void* c_dist); void c_dbcsr_init_lib_internal(MPI_Fint* fcomm, int* io_unit); inline void c_dbcsr_init_lib(MPI_Comm comm, int* io_unit) { MPI_Fint fcomm = MPI_Comm_c2f(comm); c_dbcsr_init_lib_internal(&fcomm, io_unit); } void c_dbcsr_print_statistics(const bool* c_print_timers, const char* c_callgraph_filename); void c_dbcsr_finalize_lib(void); //-------------------------------------------------------! // create/release ! //-------------------------------------------------------! void c_dbcsr_distribution_hold(const dbcsr_distribution c_dist); void c_dbcsr_distribution_new_aux( dbcsr_distribution* dist, MPI_Fint* fcomm, int* row_dist, int row_dist_size, int* col_dist, int col_dist_size); inline void c_dbcsr_distribution_new( dbcsr_distribution* dist, MPI_Comm comm, int* row_dist, int row_dist_size, int* col_dist, int col_dist_size) { MPI_Fint fcomm = MPI_Comm_c2f(comm); c_dbcsr_distribution_new_aux(dist, &fcomm, row_dist, row_dist_size, col_dist, col_dist_size); } void c_dbcsr_distribution_release(dbcsr_distribution* dist); void c_dbcsr_create_new(dbcsr_matrix* c_matrix, const char* c_name, const dbcsr_distribution, const char c_matrix_type, const int* c_row_blk_size, const int c_row_size, const int* c_col_blk_size, const int c_col_size, const int* c_nze, const int* c_data_type, const bool* c_reuse, const bool* c_reuse_arrays, const bool* c_mutable_work, const char* c_replication_type); void c_dbcsr_create_template(dbcsr_matrix* c_matrix, const char* c_name, const dbcsr_matrix c_template, const dbcsr_distribution c_dist, const char* c_matrix_type, const int* c_row_blk_size, const int c_row_size, const int* c_col_blk_size, const int c_col_size, const int* c_nze, const int* c_data_type, const bool* c_reuse_arrays, const bool* c_mutable_work, const char* c_replication_type); void c_dbcsr_finalize(const dbcsr_matrix matrix); void c_dbcsr_release(dbcsr_matrix* matrix); //----------------------------------------------------------! // primitive matrix operations ! //----------------------------------------------------------! #:for n_inst, nametype, base, prec, ctype, extype in c_exparams void c_dbcsr_set_${nametype}$(dbcsr_matrix c_matrix, const ${extype}$ c_alpha); void c_dbcsr_add_${nametype}$( dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, const ${extype}$ c_alpha_scalar, const ${extype}$ c_beta_scalar); void c_dbcsr_scale_${nametype}$(dbcsr_matrix c_matrix_a, const ${extype}$ c_alpha_scalar, const int* c_last_column); void c_dbcsr_scale_by_vector_${nametype}$( const dbcsr_matrix c_matrix_a, const ${extype}$* c_alpha, const int c_alpha_size, const char* c_side); void c_dbcsr_multiply_${nametype}$(char c_transa, char c_transb, const ${extype}$ c_alpha, const dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, const ${extype}$ c_beta, dbcsr_matrix c_matrix_c, const int* c_first_row, const int* c_last_row, const int* c_first_column, const int* c_last_column, const int* c_first_k, const int* c_last_k, const bool* c_retain_sparsity, const double* c_filter_eps, long long int* c_flop); void c_dbcsr_add_on_diag_${nametype}$(dbcsr_matrix c_matrix, const ${extype}$ c_alpha_scalar); void c_dbcsr_set_diag_${nametype}$(dbcsr_matrix c_matrix, const ${extype}$* c_diag, const int c_diag_size); void c_dbcsr_get_diag_${nametype}$(const dbcsr_matrix c_matrix, ${extype}$* c_diag, const int c_diag_size); void c_dbcsr_trace_${nametype}$(const dbcsr_matrix c_matrix_a, ${extype}$* c_trace); void c_dbcsr_dot_${nametype}$(const dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, ${extype}$* c_result); void c_dbcsr_get_block_p_${nametype}$(const dbcsr_matrix c_matrix, const int c_row, const int c_col, ${extype}$** c_block, bool* c_tr, bool* c_found, int* c_row_size, int* c_col_size); void c_dbcsr_get_block_notrans_p_${nametype}$(const dbcsr_matrix c_matrix, const int c_row, const int c_col, ${extype}$** c_block, bool* c_found, int* c_row_size, int* c_col_size); #:endfor void c_dbcsr_complete_redistribute( const dbcsr_matrix c_matrix, dbcsr_matrix c_redist, const bool* c_keep_sparsity, const bool* c_summation); void c_dbcsr_filter( dbcsr_matrix c_matrix, const double* c_eps, const int* c_method, const bool* c_use_absolute, const bool* c_filter_diag); void c_dbcsr_get_block_diag(const dbcsr_matrix c_matrix, void** c_diag); void c_dbcsr_transposed(dbcsr_matrix* c_transposed, dbcsr_matrix c_normal, const bool* c_shallow_data_copy, const bool* c_transpose_data, const bool* c_transpose_distribution, const bool* c_use_distribution); void c_dbcsr_copy(dbcsr_matrix* c_matrix_b, const dbcsr_matrix c_matrix_a, const char* c_name, const bool* c_keep_sparsity, const bool* c_shallow_data, const bool* c_keep_imaginary, const char* c_matrix_type); void c_dbcsr_copy_into_existing(dbcsr_matrix c_matrix_b, const dbcsr_matrix c_matrix_a); void c_dbcsr_desymmetrize(const dbcsr_matrix c_matrix_a, dbcsr_matrix* c_matrix_b); void c_dbcsr_clear(dbcsr_matrix* c_dbcsr_mat); //-----------------------------------------------------------------! // block_reservations ! //-----------------------------------------------------------------! void c_dbcsr_reserve_diag_blocks(dbcsr_matrix c_matrix); void c_dbcsr_reserve_blocks(dbcsr_matrix c_matrix, const int* c_rows, const int* c_cols, const int c_size); void c_dbcsr_reserve_all_blocks(dbcsr_matrix c_matrix); #:for n_inst, nametype, base, prec, ctype, extype in c_exparams void c_dbcsr_reserve_block2d_${nametype}$(dbcsr_matrix c_matrix, const int c_row, const int c_col, const ${extype}$* c_block, const int c_row_size, const int c_col_size, const bool* c_transposed, bool* c_existed); #:endfor //-------------------------------! // iterator ! //-------------------------------! void c_dbcsr_iterator_stop(dbcsr_iterator* c_iterator); void c_dbcsr_iterator_start(dbcsr_iterator* c_iterator, const dbcsr_matrix c_matrix, const bool* c_shared, const bool* c_dynamic, const bool* c_dynamic_byrows, const bool* c_contiguous_pointers, const bool* c_read_only); bool c_dbcsr_iterator_blocks_left(const dbcsr_iterator c_iterator); void c_dbcsr_iterator_next_block_index(const dbcsr_iterator c_iterator, int* c_row, int* c_column, int* c_blk, int* c_blk_p); #:for n_inst, nametype, base, prec, ctype, extype in c_exparams void c_dbcsr_iterator_next_2d_block_${nametype}$(const dbcsr_iterator c_iterator, int* c_row, int* c_column, ${extype}$** c_block, bool* c_transposed, int* c_block_number, int* c_row_size, int* c_col_size, int* c_row_offset, int* c_col_offset); #:endfor //--------------------------------------------------------! // work operations ! //--------------------------------------------------------! #:for n_inst, nametype, base, prec, ctype, extype in c_exparams void c_dbcsr_put_block2d_${nametype}$(dbcsr_matrix c_matrix, const int c_row, const int c_col, const ${extype}$* c_block, const int c_row_size, const int c_col_size, const bool* c_summation, const ${extype}$* c_scale); void c_dbcsr_get_data_${nametype}$(const dbcsr_matrix c_matrix, ${extype}$** c_data, long long int* c_data_size, ${extype}$* c_select_data_type, int* c_lb, int* c_ub); #:endfor //------------------------------------------------------------! // replication ! //------------------------------------------------------------! void c_dbcsr_replicate_all(dbcsr_matrix c_matrix); void c_dbcsr_distribute(dbcsr_matrix c_matrix, bool* c_fast); void c_dbcsr_sum_replicated(dbcsr_matrix c_matrix); //-----------------------------------------! // high level matrix functions ! //-----------------------------------------! void c_dbcsr_hadamard_product( const dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, dbcsr_matrix c_matrix_c, const double* c_b_assume_value); void c_dbcsr_print(const dbcsr_matrix matrix); void c_dbcsr_print_block_sum(const dbcsr_matrix c_matrix, const int* c_unit_nr); double c_dbcsr_checksum(const dbcsr_matrix c_matrix, const bool* c_local, const bool* c_pos); double c_dbcsr_maxabs(const dbcsr_matrix c_matrix); double c_dbcsr_gershgorin_norm(const dbcsr_matrix c_matrix); double c_dbcsr_frobenius_norm(const dbcsr_matrix c_matrix, const bool* c_local); void c_dbcsr_norm_scalar(const dbcsr_matrix c_matrix, const int c_which_norm, double* c_norm_scalar); void c_dbcsr_triu(const dbcsr_matrix c_matrix); void c_dbcsr_init_random(dbcsr_matrix c_matrix, const bool* c_keep_sparsity); void c_dbcsr_function_of_elements( dbcsr_matrix c_matrix, const int c_func, const double* c_a0, const double* c_a1, const double* c_a2); //--------------------------------------------------! // setters/getters ! //--------------------------------------------------! int c_dbcsr_nblkrows_total(const dbcsr_matrix c_matrix); int c_dbcsr_nblkcols_total(const dbcsr_matrix c_matrix); int c_dbcsr_nblkrows_local(const dbcsr_matrix c_matrix); int c_dbcsr_nblkcols_local(const dbcsr_matrix c_matrix); void c_dbcsr_get_info(const dbcsr_matrix c_matrix, int* c_nblkrows_total, int* c_nblkcols_total, int* c_nfullrows_total, int* c_nfullcols_total, int* c_nblkrows_local, int* c_nblkcols_local, int* c_nfullrows_local, int* c_nfullcols_local, int* c_my_prow, int* c_my_pcol, int* c_local_rows, int* c_local_cols, int* c_proc_row_dist, int* c_proc_col_dist, int* c_row_blk_size, int* c_col_blk_size, int* c_row_blk_offset, int* c_col_blk_offset, dbcsr_distribution* c_distribution, char** c_name, char* c_matrix_type, int* c_data_type, int* c_group); #:set infovars =['local_rows', 'local_cols', 'proc_row_dist', 'proc_col_dist', & 'row_blk_size', 'col_blk_size', 'row_blk_offset', 'col_blk_offset'] #:for var in infovars void c_dbcsr_get_${var}$ (dbcsr_matrix c_matrix, int* c_${var}$, int c_size); #:endfor void c_dbcsr_get_name(dbcsr_matrix c_matrix, char** c_name); void c_dbcsr_get_group_aux(dbcsr_matrix c_matrix, MPI_Fint* fgroup); inline void c_dbcsr_get_group(dbcsr_matrix c_matrix, MPI_Comm* c_group) { MPI_Fint fgroup; c_dbcsr_get_group_aux(c_matrix, &fgroup); *c_group = MPI_Comm_f2c(fgroup); }; void c_dbcsr_get_distribution(dbcsr_matrix c_matrix, dbcsr_distribution* c_dist); void c_dbcsr_distribution_get_aux(const dbcsr_distribution c_dist, int** c_row_dist, int** c_col_dist, int* c_nrows, int* c_ncols, bool* c_has_threads, MPI_Fint* c_group, int* c_mynode, int* c_numnodes, int* c_nprows, int* c_npcols, int* c_myprow, int* c_mypcol, int** c_pgrid, bool* c_subgroups_defined, int* c_prow_group, int* c_pcol_group); inline void c_dbcsr_distribution_get(const dbcsr_distribution c_dist, int** c_row_dist, int** c_col_dist, int* c_nrows, int* c_ncols, bool* c_has_threads, MPI_Comm* c_group, int* c_mynode, int* c_numnodes, int* c_nprows, int* c_npcols, int* c_myprow, int* c_mypcol, int** c_pgrid, bool* c_subgroups_defined, int* c_prow_group, int* c_pcol_group) { MPI_Fint fgroup; c_dbcsr_distribution_get_aux(c_dist, c_row_dist, c_col_dist, c_nrows, c_ncols, c_has_threads, &fgroup, c_mynode, c_numnodes, c_nprows, c_npcols, c_myprow, c_mypcol, c_pgrid, c_subgroups_defined, c_prow_group, c_pcol_group); if (c_group != nullptr) *c_group = MPI_Comm_f2c(fgroup); } void c_dbcsr_get_stored_coordinates(const dbcsr_matrix matrix, const int row, const int col, int* processor); void c_dbcsr_setname(const dbcsr_matrix c_matrix, const char* c_newname); char c_dbcsr_get_matrix_type(const dbcsr_matrix c_matrix); double c_dbcsr_get_occupation(const dbcsr_matrix c_matrix); int c_dbcsr_get_num_blocks(const dbcsr_matrix c_matrix); int c_dbcsr_get_data_size(const dbcsr_matrix c_matrix); bool c_dbcsr_has_symmetry(const dbcsr_matrix c_matrix); int c_dbcsr_nfullrows_total(const dbcsr_matrix c_matrix); int c_dbcsr_nfullcols_total(const dbcsr_matrix c_matrix); bool c_dbcsr_valid_index(const dbcsr_matrix c_matrix); int c_dbcsr_get_data_type(const dbcsr_matrix c_matrix); //-----------------------------------------------! // other ! //-----------------------------------------------! void c_dbcsr_binary_write(const dbcsr_matrix c_matrix, const char* c_filepath); void c_dbcsr_binary_read(const char* c_filepath, dbcsr_distribution c_distribution, dbcsr_matrix* c_matrix_new); void c_free_string(char** c_string); #if defined(__cplusplus) } #endif #if defined(__cplusplus) // --------------------------------------------------- // // overloaded functions (cpp only) // // --------------------------------------------------- // #:for n_inst, nametype, base, prec, ctype, extype in c_exparams inline void c_dbcsr_set(dbcsr_matrix c_matrix, const ${extype}$ c_alpha) { c_dbcsr_set_${nametype}$(c_matrix, c_alpha); } inline void c_dbcsr_add(dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, const ${extype}$ c_alpha_scalar, const ${extype}$ c_beta_scalar) { c_dbcsr_add_${nametype}$(c_matrix_a, c_matrix_b, c_alpha_scalar, c_beta_scalar); } inline void c_dbcsr_scale(dbcsr_matrix c_matrix_a, const ${extype}$ c_alpha_scalar, const int* c_last_column) { c_dbcsr_scale_${nametype}$(c_matrix_a, c_alpha_scalar, c_last_column); } inline void c_dbcsr_scale_by_vector( const dbcsr_matrix c_matrix_a, const ${extype}$* c_alpha, const int c_alpha_size, const char* c_side) { c_dbcsr_scale_by_vector_${nametype}$(c_matrix_a, c_alpha, c_alpha_size, c_side); } inline void c_dbcsr_multiply(char c_transa, char c_transb, const ${extype}$ c_alpha, const dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, const ${extype}$ c_beta, dbcsr_matrix c_matrix_c, const int* c_first_row, const int* c_last_row, const int* c_first_column, const int* c_last_column, const int* c_first_k, const int* c_last_k, const bool* c_retain_sparsity, const double* c_filter_eps, long long int* c_flop) { c_dbcsr_multiply_${nametype}$(c_transa, c_transb, c_alpha, c_matrix_a, c_matrix_b, c_beta, c_matrix_c, c_first_row, c_last_row, c_first_column, c_last_column, c_first_k, c_last_k, c_retain_sparsity, c_filter_eps, c_flop); } inline void c_dbcsr_add_on_diag(dbcsr_matrix c_matrix, const ${extype}$ c_alpha_scalar) { c_dbcsr_add_on_diag_${nametype}$(c_matrix, c_alpha_scalar); } inline void c_dbcsr_set_diag(dbcsr_matrix c_matrix, const ${extype}$* c_diag, const int c_diag_size) { c_dbcsr_set_diag_${nametype}$(c_matrix, c_diag, c_diag_size); } inline void c_dbcsr_get_diag(const dbcsr_matrix c_matrix, ${extype}$* c_diag, const int c_diag_size) { c_dbcsr_get_diag_${nametype}$(c_matrix, c_diag, c_diag_size); } inline void c_dbcsr_trace(const dbcsr_matrix c_matrix_a, ${extype}$* c_trace) { c_dbcsr_trace_${nametype}$(c_matrix_a, c_trace); } inline void c_dbcsr_dot(const dbcsr_matrix c_matrix_a, const dbcsr_matrix c_matrix_b, ${extype}$* c_result) { c_dbcsr_dot_${nametype}$(c_matrix_a, c_matrix_b, c_result); } inline void c_dbcsr_get_block_p(const dbcsr_matrix c_matrix, const int c_row, const int c_col, ${extype}$** c_block, bool* c_tr, bool* c_found, int* c_row_size, int* c_col_size) { c_dbcsr_get_block_p_${nametype}$(c_matrix, c_row, c_col, c_block, c_tr, c_found, c_row_size, c_col_size); } inline void c_dbcsr_get_block_p(const dbcsr_matrix c_matrix, const int c_row, const int c_col, ${extype}$** c_block, bool* c_found, int* c_row_size, int* c_col_size) { c_dbcsr_get_block_notrans_p_${nametype}$(c_matrix, c_row, c_col, c_block, c_found, c_row_size, c_col_size); } inline void c_dbcsr_reserve_block2d(dbcsr_matrix c_matrix, const int c_row, const int c_col, const ${extype}$* c_block, const int c_row_size, const int c_col_size, const bool* c_transposed, bool* c_existed) { c_dbcsr_reserve_block2d_${nametype}$( c_matrix, c_row, c_col, c_block, c_row_size, c_col_size, c_transposed, c_existed); } inline void c_dbcsr_iterator_next_2d_block(const dbcsr_iterator c_iterator, int* c_row, int* c_column, ${extype}$** c_block, bool* c_transposed, int* c_block_number, int* c_row_size, int* c_col_size, int* c_row_offset, int* c_col_offset) { c_dbcsr_iterator_next_2d_block_${nametype}$(c_iterator, c_row, c_column, c_block, c_transposed, c_block_number, c_row_size, c_col_size, c_row_offset, c_col_offset); } inline void c_dbcsr_put_block2d(dbcsr_matrix c_matrix, const int c_row, const int c_col, const ${extype}$* c_block, const int c_row_size, const int c_col_size, const bool* c_summation, const ${extype}$* c_scale) { c_dbcsr_put_block2d_${nametype}$(c_matrix, c_row, c_col, c_block, c_row_size, c_col_size, c_summation, c_scale); } inline void c_dbcsr_get_data(const dbcsr_matrix c_matrix, ${extype}$** c_data, long long int* c_data_size, ${extype}$* c_select_data_type, int* c_lb, int* c_ub) { c_dbcsr_get_data_${nametype}$(c_matrix, c_data, c_data_size, c_select_data_type, c_lb, c_ub); } #:endfor #endif #endif dbcsr-2.8.0/src/dbcsr_api.F000066400000000000000000002146061472627742600154740ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_api !! This is the start of a dbcsr_api, all publicly needed functions !! are exported here. The others remain private to the library. !! Currently, this is the CP2K used set. !! Ultimately, a reduced subset and well defined api will remain, !! possibly grouped in to standard and expert api. !! Currently, this is work in progress. USE dbcsr_array_types, ONLY: array_data, & array_exists, & array_size USE dbcsr_block_access, ONLY: dbcsr_get_block_p_prv => dbcsr_get_block_p, & dbcsr_put_block_prv => dbcsr_put_block, & dbcsr_reserve_all_blocks_prv => dbcsr_reserve_all_blocks, & dbcsr_reserve_block2d_prv => dbcsr_reserve_block2d, & dbcsr_reserve_blocks_prv => dbcsr_reserve_blocks, & dbcsr_reserve_diag_blocks_prv => dbcsr_reserve_diag_blocks USE dbcsr_config, ONLY: dbcsr_get_default_config, & dbcsr_print_config, & dbcsr_set_config USE dbcsr_csr_conversions, ONLY: & convert_csr_to_dbcsr_prv => convert_csr_to_dbcsr, & convert_dbcsr_to_csr_prv => convert_dbcsr_to_csr, & csr_create_from_dbcsr_prv => csr_create_from_dbcsr, csr_create_new_prv => csr_create_new, & csr_create_template, dbcsr_csr_dbcsr_blkrow_dist => csr_dbcsr_blkrow_dist, & dbcsr_csr_destroy => csr_destroy, dbcsr_csr_eqrow_ceil_dist => csr_eqrow_ceil_dist, & dbcsr_csr_eqrow_floor_dist => csr_eqrow_floor_dist, dbcsr_csr_p_type => csr_p_type, & dbcsr_csr_print_sparsity => csr_print_sparsity, dbcsr_csr_type => csr_type, & dbcsr_csr_write => csr_write, & dbcsr_to_csr_filter_prv => dbcsr_to_csr_filter, csr_type USE dbcsr_data_methods, ONLY: dbcsr_get_data_p_prv => dbcsr_get_data_p, & dbcsr_scalar, & dbcsr_scalar_fill_all, & dbcsr_scalar_get_type, & dbcsr_scalar_get_value, & dbcsr_scalar_set_type, & dbcsr_scalar_zero USE dbcsr_dist_methods, ONLY: dbcsr_distribution_get_num_images => dbcsr_distribution_get_num_images_1d, & dbcsr_distribution_hold_prv => dbcsr_distribution_hold, & dbcsr_distribution_new_prv => dbcsr_distribution_new, & dbcsr_distribution_release_prv => dbcsr_distribution_release, & dbcsr_distribution_get_prv => dbcsr_distribution_get USE dbcsr_dist_operations, ONLY: dbcsr_get_stored_coordinates_prv => dbcsr_get_stored_coordinates USE dbcsr_io, ONLY: dbcsr_binary_read_prv => dbcsr_binary_read, & dbcsr_binary_write_prv => dbcsr_binary_write, & dbcsr_print_block_sum_prv => dbcsr_print_block_sum, & dbcsr_print_prv => dbcsr_print USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left_prv => dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block_prv => dbcsr_iterator_next_block, & dbcsr_iterator_start_prv => dbcsr_iterator_start, & dbcsr_iterator_stop_prv => dbcsr_iterator_stop USE dbcsr_lib, ONLY: dbcsr_clear_mempools, & dbcsr_finalize_lib, & dbcsr_init_lib, dbcsr_print_statistics_prv => dbcsr_print_statistics USE dbcsr_methods, ONLY: & dbcsr_get_data_size_prv => dbcsr_get_data_size, & dbcsr_get_data_type_prv => dbcsr_get_data_type, & dbcsr_get_matrix_type_prv => dbcsr_get_matrix_type, & dbcsr_get_num_blocks_prv => dbcsr_get_num_blocks, & dbcsr_has_symmetry_prv => dbcsr_has_symmetry, & dbcsr_nblkcols_total_prv => dbcsr_nblkcols_total, & dbcsr_nblkrows_total_prv => dbcsr_nblkrows_total, & dbcsr_nblkcols_local_prv => dbcsr_nblkcols_local, & dbcsr_nblkrows_local_prv => dbcsr_nblkrows_local, & dbcsr_nfullcols_total_prv => dbcsr_nfullcols_total, & dbcsr_nfullrows_total_prv => dbcsr_nfullrows_total, & dbcsr_release_prv => dbcsr_release, & dbcsr_setname_prv => dbcsr_setname, & dbcsr_valid_index_prv => dbcsr_valid_index, dbcsr_wm_use_mutable USE dbcsr_mpiwrap, ONLY: mp_comm_type USE dbcsr_mp_methods, ONLY: dbcsr_mp_grid_setup_prv => dbcsr_mp_grid_setup USE dbcsr_multiply_api, ONLY: dbcsr_multiply_prv => dbcsr_multiply USE dbcsr_operations, ONLY: & dbcsr_add_on_diag_prv => dbcsr_add_on_diag, & dbcsr_add_prv => dbcsr_add, & dbcsr_copy_into_existing_prv => dbcsr_copy_into_existing, & dbcsr_copy_prv => dbcsr_copy, & dbcsr_filter_anytype, & dbcsr_frobenius_norm_prv => dbcsr_frobenius_norm, & dbcsr_function_of_elements_prv => dbcsr_function_of_elements, & dbcsr_gershgorin_norm_prv => dbcsr_gershgorin_norm, & dbcsr_get_block_diag_prv => dbcsr_get_block_diag, & dbcsr_get_diag_prv => dbcsr_get_diag, & dbcsr_get_info_prv => dbcsr_get_info, & dbcsr_get_occupation_prv => dbcsr_get_occupation, & dbcsr_hadamard_product_prv => dbcsr_hadamard_product, & dbcsr_init_random_prv => dbcsr_init_random, & dbcsr_maxabs_prv => dbcsr_maxabs, & dbcsr_norm_scalar_prv => dbcsr_norm_scalar, & dbcsr_norm_r8_vec_prv => dbcsr_norm_r8_vec, & dbcsr_scale_by_vector_prv => dbcsr_scale_by_vector, & dbcsr_scale_prv => dbcsr_scale, & dbcsr_set_diag_prv => dbcsr_set_diag, & dbcsr_set_prv => dbcsr_set, & dbcsr_sum_replicated_prv => dbcsr_sum_replicated, & dbcsr_trace_prv => dbcsr_trace, & dbcsr_dot_prv => dbcsr_dot, & dbcsr_triu_prv => dbcsr_triu, & dbcsr_clear_prv => dbcsr_clear, & dbcsr_add_block_node_prv => dbcsr_add_block_node, & dbcsr_conform_scalar_prv => dbcsr_conform_scalar USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed USE dbcsr_tests, ONLY: dbcsr_run_tests_prv => dbcsr_run_tests, & dbcsr_test_binary_io, & dbcsr_test_mm USE dbcsr_string_utilities, ONLY: uppercase USE dbcsr_transformations, ONLY: dbcsr_complete_redistribute_prv => dbcsr_complete_redistribute, & dbcsr_desymmetrize_deep_prv => dbcsr_desymmetrize_deep, & dbcsr_distribute_prv => dbcsr_distribute, & dbcsr_replicate_all_prv => dbcsr_replicate_all, & dbcsr_transposed_prv => dbcsr_transposed USE dbcsr_types, ONLY: & dbcsr_dist_prv_obj => dbcsr_distribution_obj, dbcsr_func_artanh, dbcsr_func_dtanh, & dbcsr_func_inverse, dbcsr_func_tanh, dbcsr_iterator_prv => dbcsr_iterator, dbcsr_mp_obj, & dbcsr_no_transpose, dbcsr_norm_column, dbcsr_norm_frobenius, dbcsr_norm_maxabsnorm, & dbcsr_prv_type => dbcsr_type, dbcsr_scalar_type, dbcsr_transpose, & dbcsr_type_antisymmetric, dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_complex_default, dbcsr_type_no_symmetry, dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_real_default, dbcsr_type_symmetric USE dbcsr_dist_util, ONLY: dbcsr_convert_offsets_to_sizes => convert_offsets_to_sizes, & dbcsr_convert_sizes_to_offsets => convert_sizes_to_offsets, & dbcsr_checksum_prv => dbcsr_checksum, & dbcsr_verify_matrix_prv => dbcsr_verify_matrix USE dbcsr_work_operations, ONLY: add_work_coordinate_prv => add_work_coordinate, & dbcsr_create_prv => dbcsr_create, & dbcsr_finalize_prv => dbcsr_finalize, & dbcsr_work_create_prv => dbcsr_work_create USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8, & real_4, & real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_api' ! constants PUBLIC :: dbcsr_type_no_symmetry PUBLIC :: dbcsr_type_symmetric PUBLIC :: dbcsr_type_antisymmetric PUBLIC :: dbcsr_transpose PUBLIC :: dbcsr_no_transpose PUBLIC :: dbcsr_type_complex_8 PUBLIC :: dbcsr_type_real_4 PUBLIC :: dbcsr_type_real_8 PUBLIC :: dbcsr_type_complex_4 PUBLIC :: dbcsr_type_complex_default PUBLIC :: dbcsr_type_real_default ! types PUBLIC :: dbcsr_type PUBLIC :: dbcsr_p_type PUBLIC :: dbcsr_distribution_type PUBLIC :: dbcsr_iterator_type PUBLIC :: dbcsr_scalar_type ! lib init/finalize PUBLIC :: dbcsr_clear_mempools PUBLIC :: dbcsr_init_lib PUBLIC :: dbcsr_finalize_lib PUBLIC :: dbcsr_set_config PUBLIC :: dbcsr_get_default_config PUBLIC :: dbcsr_print_config PUBLIC :: dbcsr_reset_randmat_seed PUBLIC :: dbcsr_mp_grid_setup PUBLIC :: dbcsr_print_statistics ! create / release PUBLIC :: dbcsr_distribution_hold PUBLIC :: dbcsr_distribution_release PUBLIC :: dbcsr_distribution_new PUBLIC :: dbcsr_create PUBLIC :: dbcsr_init_p PUBLIC :: dbcsr_release PUBLIC :: dbcsr_release_p PUBLIC :: dbcsr_deallocate_matrix ! primitive matrix operations PUBLIC :: dbcsr_set PUBLIC :: dbcsr_add PUBLIC :: dbcsr_scale PUBLIC :: dbcsr_scale_by_vector PUBLIC :: dbcsr_transposed PUBLIC :: dbcsr_multiply PUBLIC :: dbcsr_copy PUBLIC :: dbcsr_copy_into_existing PUBLIC :: dbcsr_desymmetrize PUBLIC :: dbcsr_add_on_diag PUBLIC :: dbcsr_get_block_diag PUBLIC :: dbcsr_set_diag PUBLIC :: dbcsr_get_diag PUBLIC :: dbcsr_filter PUBLIC :: dbcsr_trace PUBLIC :: dbcsr_dot PUBLIC :: dbcsr_complete_redistribute PUBLIC :: dbcsr_get_block_p PUBLIC :: dbcsr_clear ! block reservation PUBLIC :: dbcsr_reserve_diag_blocks PUBLIC :: dbcsr_reserve_block2d PUBLIC :: dbcsr_reserve_blocks PUBLIC :: dbcsr_reserve_all_blocks ! iterator PUBLIC :: dbcsr_iterator_start PUBLIC :: dbcsr_iterator_stop PUBLIC :: dbcsr_iterator_blocks_left PUBLIC :: dbcsr_iterator_next_block ! getters / setters PUBLIC :: dbcsr_get_info PUBLIC :: dbcsr_distribution_get PUBLIC :: dbcsr_setname PUBLIC :: dbcsr_get_matrix_type PUBLIC :: dbcsr_get_occupation PUBLIC :: dbcsr_nblkrows_total PUBLIC :: dbcsr_nblkcols_total PUBLIC :: dbcsr_nblkrows_local PUBLIC :: dbcsr_nblkcols_local PUBLIC :: dbcsr_get_num_blocks PUBLIC :: dbcsr_get_data_size PUBLIC :: dbcsr_has_symmetry PUBLIC :: dbcsr_nfullrows_total PUBLIC :: dbcsr_nfullcols_total PUBLIC :: dbcsr_get_stored_coordinates PUBLIC :: dbcsr_valid_index PUBLIC :: dbcsr_get_data_type ! work operations PUBLIC :: dbcsr_add_block_node PUBLIC :: dbcsr_put_block PUBLIC :: dbcsr_work_create PUBLIC :: dbcsr_verify_matrix PUBLIC :: dbcsr_add_work_coordinate PUBLIC :: dbcsr_get_wms_data_p PUBLIC :: dbcsr_get_data_p PUBLIC :: dbcsr_set_work_size PUBLIC :: dbcsr_finalize ! replication PUBLIC :: dbcsr_replicate_all PUBLIC :: dbcsr_sum_replicated PUBLIC :: dbcsr_distribute ! misc PUBLIC :: dbcsr_distribution_get_num_images PUBLIC :: dbcsr_convert_offsets_to_sizes PUBLIC :: dbcsr_convert_sizes_to_offsets PUBLIC :: dbcsr_run_tests PUBLIC :: dbcsr_test_mm PUBLIC :: dbcsr_scalar ! high level matrix functions PUBLIC :: dbcsr_norm_frobenius PUBLIC :: dbcsr_norm_maxabsnorm PUBLIC :: dbcsr_norm_column PUBLIC :: dbcsr_hadamard_product PUBLIC :: dbcsr_func_artanh PUBLIC :: dbcsr_func_dtanh PUBLIC :: dbcsr_func_inverse PUBLIC :: dbcsr_func_tanh PUBLIC :: dbcsr_print PUBLIC :: dbcsr_print_block_sum PUBLIC :: dbcsr_checksum PUBLIC :: dbcsr_maxabs PUBLIC :: dbcsr_norm PUBLIC :: dbcsr_gershgorin_norm PUBLIC :: dbcsr_frobenius_norm PUBLIC :: dbcsr_init_random PUBLIC :: dbcsr_function_of_elements PUBLIC :: dbcsr_triu ! csr conversion PUBLIC :: dbcsr_csr_type PUBLIC :: dbcsr_csr_p_type PUBLIC :: dbcsr_convert_csr_to_dbcsr PUBLIC :: dbcsr_convert_dbcsr_to_csr PUBLIC :: dbcsr_csr_create_from_dbcsr PUBLIC :: dbcsr_csr_destroy PUBLIC :: dbcsr_csr_create PUBLIC :: dbcsr_csr_eqrow_floor_dist PUBLIC :: dbcsr_csr_eqrow_ceil_dist PUBLIC :: dbcsr_csr_dbcsr_blkrow_dist PUBLIC :: dbcsr_csr_print_sparsity PUBLIC :: dbcsr_to_csr_filter PUBLIC :: dbcsr_csr_write ! binary io PUBLIC :: dbcsr_binary_write PUBLIC :: dbcsr_binary_read PUBLIC :: dbcsr_test_binary_io ! ----------------------------------------------------------------------------------------------- TYPE dbcsr_type TYPE(dbcsr_prv_type), PRIVATE :: prv = dbcsr_prv_type() END TYPE dbcsr_type TYPE dbcsr_p_type TYPE(dbcsr_type), POINTER :: matrix => Null() END TYPE dbcsr_p_type ! the components of this type must remain private to encapsulate better the internals ! of the dbcsr library. TYPE dbcsr_distribution_type TYPE(dbcsr_dist_prv_obj), PRIVATE :: prv = dbcsr_dist_prv_obj() END TYPE dbcsr_distribution_type TYPE dbcsr_iterator_type TYPE(dbcsr_iterator_prv), PRIVATE :: prv = dbcsr_iterator_prv() END TYPE dbcsr_iterator_type INTERFACE dbcsr_create MODULE PROCEDURE dbcsr_create_new, dbcsr_create_template END INTERFACE INTERFACE dbcsr_trace MODULE PROCEDURE dbcsr_trace_d, dbcsr_trace_s MODULE PROCEDURE dbcsr_trace_z, dbcsr_trace_c END INTERFACE INTERFACE dbcsr_dot MODULE PROCEDURE dbcsr_dot_d, dbcsr_dot_s MODULE PROCEDURE dbcsr_dot_z, dbcsr_dot_c END INTERFACE INTERFACE dbcsr_set MODULE PROCEDURE dbcsr_set_d, dbcsr_set_s, dbcsr_set_c, dbcsr_set_z END INTERFACE INTERFACE dbcsr_add MODULE PROCEDURE dbcsr_add_d, dbcsr_add_s, dbcsr_add_c, dbcsr_add_z END INTERFACE INTERFACE dbcsr_add_on_diag MODULE PROCEDURE dbcsr_add_on_diag_d, dbcsr_add_on_diag_s MODULE PROCEDURE dbcsr_add_on_diag_c, dbcsr_add_on_diag_z END INTERFACE INTERFACE dbcsr_get_diag MODULE PROCEDURE dbcsr_get_diag_d, dbcsr_get_diag_s MODULE PROCEDURE dbcsr_get_diag_c, dbcsr_get_diag_z END INTERFACE INTERFACE dbcsr_set_diag MODULE PROCEDURE dbcsr_set_diag_d, dbcsr_set_diag_s MODULE PROCEDURE dbcsr_set_diag_c, dbcsr_set_diag_z END INTERFACE INTERFACE dbcsr_scale MODULE PROCEDURE dbcsr_scale_d, dbcsr_scale_s, dbcsr_scale_c, dbcsr_scale_z END INTERFACE INTERFACE dbcsr_scale_by_vector MODULE PROCEDURE dbcsr_scale_by_vector_d, dbcsr_scale_by_vector_s MODULE PROCEDURE dbcsr_scale_by_vector_c, dbcsr_scale_by_vector_z END INTERFACE INTERFACE dbcsr_multiply MODULE PROCEDURE dbcsr_multiply_d, dbcsr_multiply_s, dbcsr_multiply_c, dbcsr_multiply_z END INTERFACE INTERFACE dbcsr_get_block_p MODULE PROCEDURE dbcsr_get_block_p_d, dbcsr_get_block_p_s MODULE PROCEDURE dbcsr_get_block_p_z, dbcsr_get_block_p_c MODULE PROCEDURE dbcsr_get_2d_block_p_d, dbcsr_get_2d_block_p_s MODULE PROCEDURE dbcsr_get_2d_block_p_z, dbcsr_get_2d_block_p_c MODULE PROCEDURE dbcsr_get_block_notrans_p_d, dbcsr_get_block_notrans_p_s MODULE PROCEDURE dbcsr_get_block_notrans_p_z, dbcsr_get_block_notrans_p_c MODULE PROCEDURE dbcsr_get_2d_block_notrans_p_d, dbcsr_get_2d_block_notrans_p_s MODULE PROCEDURE dbcsr_get_2d_block_notrans_p_z, dbcsr_get_2d_block_notrans_p_c END INTERFACE INTERFACE dbcsr_put_block MODULE PROCEDURE dbcsr_put_block_d, dbcsr_put_block_s, dbcsr_put_block_z, dbcsr_put_block_c MODULE PROCEDURE dbcsr_put_block2d_d, dbcsr_put_block2d_s, dbcsr_put_block2d_z, dbcsr_put_block2d_c END INTERFACE INTERFACE dbcsr_iterator_next_block MODULE PROCEDURE dbcsr_iterator_next_block_index MODULE PROCEDURE dbcsr_iterator_next_2d_block_d, dbcsr_iterator_next_2d_block_s MODULE PROCEDURE dbcsr_iterator_next_2d_block_c, dbcsr_iterator_next_2d_block_z MODULE PROCEDURE dbcsr_iterator_next_1d_block_d, dbcsr_iterator_next_1d_block_s MODULE PROCEDURE dbcsr_iterator_next_1d_block_c, dbcsr_iterator_next_1d_block_z MODULE PROCEDURE dbcsr_iterator_next_2d_block_notrans_d, dbcsr_iterator_next_2d_block_notrans_s MODULE PROCEDURE dbcsr_iterator_next_2d_block_notrans_c, dbcsr_iterator_next_2d_block_notrans_z MODULE PROCEDURE dbcsr_iterator_next_1d_block_notrans_d, dbcsr_iterator_next_1d_block_notrans_s MODULE PROCEDURE dbcsr_iterator_next_1d_block_notrans_c, dbcsr_iterator_next_1d_block_notrans_z END INTERFACE INTERFACE dbcsr_reserve_block2d MODULE PROCEDURE dbcsr_reserve_block2d_d, dbcsr_reserve_block2d_s MODULE PROCEDURE dbcsr_reserve_block2d_c, dbcsr_reserve_block2d_z END INTERFACE INTERFACE dbcsr_csr_create MODULE PROCEDURE csr_create_new, csr_create_template END INTERFACE INTERFACE dbcsr_get_wms_data_p MODULE PROCEDURE dbcsr_get_wms_data_s, dbcsr_get_wms_data_c MODULE PROCEDURE dbcsr_get_wms_data_d, dbcsr_get_wms_data_z END INTERFACE INTERFACE dbcsr_get_data_p MODULE PROCEDURE dbcsr_get_data_s, dbcsr_get_data_c, dbcsr_get_data_d, dbcsr_get_data_z END INTERFACE INTERFACE dbcsr_norm MODULE PROCEDURE dbcsr_norm_scalar MODULE PROCEDURE dbcsr_norm_r8_vec END INTERFACE dbcsr_norm PRIVATE CONTAINS SUBROUTINE dbcsr_mp_grid_setup(dist) TYPE(dbcsr_distribution_type), INTENT(INOUT) :: dist CALL dbcsr_mp_grid_setup_prv(dist%prv%d%mp_env) END SUBROUTINE dbcsr_mp_grid_setup SUBROUTINE dbcsr_setname(matrix, newname) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CHARACTER(len=*), INTENT(IN) :: newname CALL dbcsr_setname_prv(matrix%prv, newname) END SUBROUTINE dbcsr_setname FUNCTION dbcsr_gershgorin_norm(matrix) RESULT(norm) TYPE(dbcsr_type), INTENT(INOUT) :: matrix REAL(KIND=real_8) :: norm norm = dbcsr_gershgorin_norm_prv(matrix%prv) END FUNCTION dbcsr_gershgorin_norm FUNCTION dbcsr_frobenius_norm(matrix, local) RESULT(norm) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(in), OPTIONAL :: local REAL(KIND=real_8) :: norm norm = dbcsr_frobenius_norm_prv(matrix%prv, local) END FUNCTION dbcsr_frobenius_norm FUNCTION dbcsr_maxabs(matrix) RESULT(norm) TYPE(dbcsr_type), INTENT(INOUT) :: matrix REAL(KIND=real_8) :: norm norm = dbcsr_maxabs_prv(matrix%prv) END FUNCTION dbcsr_maxabs SUBROUTINE dbcsr_complete_redistribute(matrix, redist, keep_sparsity, summation) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_type), INTENT(INOUT) :: redist LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity, summation CALL dbcsr_complete_redistribute_prv(matrix%prv, redist%prv, keep_sparsity, summation) END SUBROUTINE dbcsr_complete_redistribute SUBROUTINE dbcsr_reserve_blocks(matrix, rows, cols, blk_pointers) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, DIMENSION(:), INTENT(IN) :: rows, cols INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: blk_pointers CALL dbcsr_reserve_blocks_prv(matrix%prv, rows, cols, blk_pointers) END SUBROUTINE dbcsr_reserve_blocks SUBROUTINE dbcsr_reserve_all_blocks(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CALL dbcsr_reserve_all_blocks_prv(matrix%prv) END SUBROUTINE dbcsr_reserve_all_blocks SUBROUTINE dbcsr_reserve_diag_blocks(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CALL dbcsr_reserve_diag_blocks_prv(matrix%prv) END SUBROUTINE dbcsr_reserve_diag_blocks SUBROUTINE dbcsr_add_work_coordinate(matrix, index_matrix, row, col, blk, index) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: index_matrix, row, col INTEGER, INTENT(IN), OPTIONAL :: blk INTEGER, INTENT(OUT), OPTIONAL :: index CALL add_work_coordinate_prv(matrix%prv%wms(index_matrix), row, col, blk, index) END SUBROUTINE dbcsr_add_work_coordinate SUBROUTINE dbcsr_set_work_size(matrix, index_matrix, newvalue) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: index_matrix, newvalue matrix%prv%wms(index_matrix)%datasize = newvalue END SUBROUTINE dbcsr_set_work_size SUBROUTINE dbcsr_init_random(matrix, keep_sparsity, mini_seed) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, OPTIONAL :: keep_sparsity INTEGER, INTENT(IN), OPTIONAL :: mini_seed CALL dbcsr_init_random_prv(matrix%prv, keep_sparsity=keep_sparsity, mini_seed=mini_seed) END SUBROUTINE dbcsr_init_random PURE FUNCTION dbcsr_get_data_type(matrix) RESULT(data_type) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: data_type data_type = dbcsr_get_data_type_prv(matrix%prv) END FUNCTION dbcsr_get_data_type PURE FUNCTION dbcsr_valid_index(matrix) RESULT(valid_index) TYPE(dbcsr_type), INTENT(IN) :: matrix LOGICAL :: valid_index valid_index = dbcsr_valid_index_prv(matrix%prv) END FUNCTION dbcsr_valid_index SUBROUTINE dbcsr_get_stored_coordinates(matrix, row, column, processor) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: row, column INTEGER, INTENT(OUT), OPTIONAL :: processor CALL dbcsr_get_stored_coordinates_prv(matrix%prv, row, column, processor) END SUBROUTINE dbcsr_get_stored_coordinates PURE FUNCTION dbcsr_get_num_blocks(matrix) RESULT(num_blocks) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: num_blocks num_blocks = dbcsr_get_num_blocks_prv(matrix%prv) END FUNCTION dbcsr_get_num_blocks FUNCTION dbcsr_get_data_size(matrix) RESULT(data_size) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: data_size data_size = dbcsr_get_data_size_prv(matrix%prv) END FUNCTION dbcsr_get_data_size PURE FUNCTION dbcsr_get_matrix_type(matrix) RESULT(matrix_type) TYPE(dbcsr_type), INTENT(IN) :: matrix CHARACTER :: matrix_type matrix_type = dbcsr_get_matrix_type_prv(matrix%prv) END FUNCTION dbcsr_get_matrix_type FUNCTION dbcsr_get_occupation(matrix) RESULT(occupation) TYPE(dbcsr_type), INTENT(IN) :: matrix REAL(KIND=real_8) :: occupation occupation = dbcsr_get_occupation_prv(matrix%prv) END FUNCTION dbcsr_get_occupation FUNCTION dbcsr_nblkrows_total(matrix) RESULT(nblkrows_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkrows_total nblkrows_total = dbcsr_nblkrows_total_prv(matrix%prv) END FUNCTION dbcsr_nblkrows_total FUNCTION dbcsr_nblkcols_total(matrix) RESULT(nblkcols_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkcols_total nblkcols_total = dbcsr_nblkcols_total_prv(matrix%prv) END FUNCTION dbcsr_nblkcols_total FUNCTION dbcsr_nblkrows_local(matrix) RESULT(nblkrows_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkrows_local nblkrows_local = dbcsr_nblkrows_local_prv(matrix%prv) END FUNCTION dbcsr_nblkrows_local FUNCTION dbcsr_nblkcols_local(matrix) RESULT(nblkcols_local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nblkcols_local nblkcols_local = dbcsr_nblkcols_local_prv(matrix%prv) END FUNCTION dbcsr_nblkcols_local FUNCTION dbcsr_nfullrows_total(matrix) RESULT(nfullrows_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullrows_total nfullrows_total = dbcsr_nfullrows_total_prv(matrix%prv) END FUNCTION dbcsr_nfullrows_total FUNCTION dbcsr_nfullcols_total(matrix) RESULT(nfullcols_total) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: nfullcols_total nfullcols_total = dbcsr_nfullcols_total_prv(matrix%prv) END FUNCTION dbcsr_nfullcols_total PURE FUNCTION dbcsr_iterator_blocks_left(iterator) RESULT(blocks_left) TYPE(dbcsr_iterator_type), INTENT(IN) :: iterator LOGICAL :: blocks_left blocks_left = dbcsr_iterator_blocks_left_prv(iterator%prv) END FUNCTION dbcsr_iterator_blocks_left SUBROUTINE dbcsr_iterator_stop(iterator) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator CALL dbcsr_iterator_stop_prv(iterator%prv) END SUBROUTINE dbcsr_iterator_stop SUBROUTINE dbcsr_iterator_start(iterator, matrix, shared, dynamic, & dynamic_byrows, contiguous_pointers, read_only) TYPE(dbcsr_iterator_type), INTENT(OUT) :: iterator TYPE(dbcsr_type), INTENT(IN) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: shared, dynamic, dynamic_byrows, & contiguous_pointers, read_only CALL dbcsr_iterator_start_prv(iterator%prv, matrix%prv, shared, dynamic, & dynamic_byrows, contiguous_pointers, read_only) END SUBROUTINE dbcsr_iterator_start SUBROUTINE dbcsr_iterator_next_block_index(iterator, row, column, blk, blk_p) !! Gets the index information of the next block, no data. TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator !! the iterator INTEGER, INTENT(OUT) :: row, column, blk !! row of the data block !! column of the data block !! block number INTEGER, INTENT(OUT), OPTIONAL :: blk_p !! index into block data array CALL dbcsr_iterator_next_block_prv(iterator%prv, row=row, column=column, blk=blk, blk_p=blk_p) END SUBROUTINE dbcsr_iterator_next_block_index SUBROUTINE dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, & nfullrows_total, nfullcols_total, & nblkrows_local, nblkcols_local, & nfullrows_local, nfullcols_local, & my_prow, my_pcol, & local_rows, local_cols, proc_row_dist, proc_col_dist, & row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, & distribution, name, matrix_type, data_type, & group) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(OUT), OPTIONAL :: nblkrows_total, nblkcols_total, nfullrows_total, & nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, & my_prow, my_pcol INTEGER, DIMENSION(:), OPTIONAL, POINTER :: local_rows, local_cols, proc_row_dist, & proc_col_dist, & row_blk_size, col_blk_size, & row_blk_offset, col_blk_offset TYPE(dbcsr_distribution_type), INTENT(OUT), & OPTIONAL :: distribution CHARACTER(len=*), INTENT(OUT), OPTIONAL :: name CHARACTER, INTENT(OUT), OPTIONAL :: matrix_type INTEGER, INTENT(OUT), OPTIONAL :: data_type, group TYPE(dbcsr_dist_prv_obj) :: dist TYPE(mp_comm_type) :: my_group CALL dbcsr_get_info_prv(matrix=matrix%prv, & nblkrows_total=nblkrows_total, & nblkcols_total=nblkcols_total, & nfullrows_total=nfullrows_total, & nfullcols_total=nfullcols_total, & nblkrows_local=nblkrows_local, & nblkcols_local=nblkcols_local, & nfullrows_local=nfullrows_local, & nfullcols_local=nfullcols_local, & my_prow=my_prow, & my_pcol=my_pcol, & local_rows=local_rows, & local_cols=local_cols, & proc_row_dist=proc_row_dist, & proc_col_dist=proc_col_dist, & row_blk_size=row_blk_size, & col_blk_size=col_blk_size, & row_blk_offset=row_blk_offset, & col_blk_offset=col_blk_offset, & distribution=dist, & name=name, & matrix_type=matrix_type, & data_type=data_type, & group=my_group) IF (PRESENT(distribution)) THEN distribution%prv = dist END IF IF (PRESENT(group)) group = my_group%get_handle() END SUBROUTINE dbcsr_get_info SUBROUTINE dbcsr_distribution_get(dist, row_dist, col_dist, & nrows, ncols, has_threads, & group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, & subgroups_defined, prow_group, pcol_group) TYPE(dbcsr_distribution_type), INTENT(IN) :: dist INTEGER, DIMENSION(:), OPTIONAL, POINTER :: row_dist, col_dist INTEGER, INTENT(OUT), OPTIONAL :: nrows, ncols LOGICAL, INTENT(OUT), OPTIONAL :: has_threads INTEGER, INTENT(OUT), OPTIONAL :: group, mynode, numnodes, nprows, npcols, & myprow, mypcol INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: pgrid LOGICAL, INTENT(OUT), OPTIONAL :: subgroups_defined INTEGER, INTENT(OUT), OPTIONAL :: prow_group, pcol_group TYPE(mp_comm_type) :: my_group, my_prow_group, my_pcol_group call dbcsr_distribution_get_prv(dist%prv, row_dist, col_dist, & nrows, ncols, has_threads, & my_group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, & subgroups_defined, my_prow_group, my_pcol_group) IF (PRESENT(group)) group = my_group%get_handle() IF (PRESENT(prow_group)) prow_group = my_prow_group%get_handle() IF (PRESENT(pcol_group)) pcol_group = my_pcol_group%get_handle() END SUBROUTINE dbcsr_distribution_get SUBROUTINE dbcsr_distribution_hold(dist) TYPE(dbcsr_distribution_type) :: dist CALL dbcsr_distribution_hold_prv(dist%prv) END SUBROUTINE dbcsr_distribution_hold SUBROUTINE dbcsr_distribution_release(dist) TYPE(dbcsr_distribution_type) :: dist CALL dbcsr_distribution_release_prv(dist%prv) END SUBROUTINE dbcsr_distribution_release SUBROUTINE dbcsr_norm_scalar(matrix, which_norm, norm_scalar) TYPE(dbcsr_type), INTENT(INOUT), TARGET :: matrix INTEGER, INTENT(IN) :: which_norm REAL(dp), INTENT(OUT) :: norm_scalar CALL dbcsr_norm_scalar_prv(matrix%prv, which_norm, norm_scalar) END SUBROUTINE dbcsr_norm_scalar SUBROUTINE dbcsr_norm_r8_vec(matrix, which_norm, norm_vector) TYPE(dbcsr_type), INTENT(INOUT), TARGET :: matrix INTEGER, INTENT(IN) :: which_norm REAL(dp), DIMENSION(:), INTENT(OUT) :: norm_vector CALL dbcsr_norm_r8_vec_prv(matrix%prv, which_norm, norm_vector) END SUBROUTINE dbcsr_norm_r8_vec SUBROUTINE dbcsr_replicate_all(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CALL dbcsr_replicate_all_prv(matrix%prv) END SUBROUTINE dbcsr_replicate_all SUBROUTINE dbcsr_distribute(matrix, fast) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(in), OPTIONAL :: fast CALL dbcsr_distribute_prv(matrix%prv, fast) END SUBROUTINE dbcsr_distribute SUBROUTINE dbcsr_release_p(matrix) TYPE(dbcsr_type), POINTER :: matrix IF (ASSOCIATED(matrix)) THEN CALL dbcsr_release(matrix) DEALLOCATE (matrix) END IF END SUBROUTINE dbcsr_release_p SUBROUTINE dbcsr_release(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CALL dbcsr_release_prv(matrix%prv) END SUBROUTINE dbcsr_release SUBROUTINE dbcsr_init_p(matrix) TYPE(dbcsr_type), POINTER :: matrix IF (ASSOCIATED(matrix)) THEN CALL dbcsr_release(matrix) DEALLOCATE (matrix) END IF ALLOCATE (matrix) END SUBROUTINE dbcsr_init_p SUBROUTINE dbcsr_print(matrix, nodata, matlab_format, variable_name, unit_nr) TYPE(dbcsr_type), INTENT(IN) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: nodata, matlab_format CHARACTER(*), INTENT(in), OPTIONAL :: variable_name INTEGER, OPTIONAL :: unit_nr CALL dbcsr_print_prv(matrix%prv, nodata, matlab_format, variable_name, unit_nr) END SUBROUTINE dbcsr_print SUBROUTINE dbcsr_print_block_sum(matrix, unit_nr) !! Prints the sum of the elements in each block TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, OPTIONAL :: unit_nr CALL dbcsr_print_block_sum_prv(matrix%prv, unit_nr) END SUBROUTINE dbcsr_print_block_sum FUNCTION dbcsr_checksum(matrix, local, pos) RESULT(checksum) TYPE(dbcsr_type), INTENT(IN) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: local, pos REAL(KIND=dp) :: checksum checksum = dbcsr_checksum_prv(matrix%prv, local=local, pos=pos) END FUNCTION dbcsr_checksum SUBROUTINE dbcsr_sum_replicated(matrix) TYPE(dbcsr_type), INTENT(inout) :: matrix CALL dbcsr_sum_replicated_prv(matrix%prv) END SUBROUTINE dbcsr_sum_replicated SUBROUTINE dbcsr_triu(matrix) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CALL dbcsr_triu_prv(matrix%prv) END SUBROUTINE dbcsr_triu SUBROUTINE dbcsr_verify_matrix(matrix, verbosity, local) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN), OPTIONAL :: verbosity LOGICAL, INTENT(IN), OPTIONAL :: local CALL dbcsr_verify_matrix_prv(matrix%prv, verbosity, local) END SUBROUTINE dbcsr_verify_matrix SUBROUTINE dbcsr_distribution_new(dist, template, group, pgrid, row_dist, col_dist, & reuse_arrays) !! Creates new distribution from blockr distributions TYPE(dbcsr_distribution_type), INTENT(OUT) :: dist !! distribution TYPE(dbcsr_distribution_type), INTENT(IN), & OPTIONAL :: template INTEGER, INTENT(IN), OPTIONAL :: group INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: pgrid INTEGER, DIMENSION(:), INTENT(INOUT), POINTER :: row_dist, col_dist LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cont_row_dist, cont_col_dist TYPE(mp_comm_type) :: my_mp_group ! Make the arrays contiguous, avoid change in the API ALLOCATE (cont_row_dist(SIZE(row_dist)), cont_col_dist(SIZE(col_dist))) cont_row_dist(:) = row_dist(:) cont_col_dist(:) = col_dist(:) IF (PRESENT(reuse_arrays)) THEN IF (reuse_arrays) THEN DEALLOCATE (row_dist, col_dist) NULLIFY (row_dist, col_dist) END IF END IF IF (PRESENT(group)) THEN CALL my_mp_group%set_handle(group) IF (PRESENT(template)) THEN call dbcsr_distribution_new_prv(dist%prv, template%prv, my_mp_group, pgrid, cont_row_dist, cont_col_dist, & reuse_arrays=.TRUE.) ELSE call dbcsr_distribution_new_prv(dist%prv, group=my_mp_group, pgrid=pgrid, & row_dist=cont_row_dist, col_dist=cont_col_dist, & reuse_arrays=.TRUE.) END IF ELSE IF (PRESENT(template)) THEN call dbcsr_distribution_new_prv(dist%prv, template%prv, pgrid=pgrid, row_dist=cont_row_dist, col_dist=cont_col_dist, & reuse_arrays=.TRUE.) ELSE call dbcsr_distribution_new_prv(dist%prv, pgrid=pgrid, & row_dist=cont_row_dist, col_dist=cont_col_dist, & reuse_arrays=.TRUE.) END IF END IF END SUBROUTINE dbcsr_distribution_new SUBROUTINE dbcsr_print_statistics(print_timers, callgraph_filename) !! Print statistics LOGICAL, INTENT(IN), OPTIONAL :: print_timers CHARACTER(len=*), INTENT(IN), OPTIONAL :: callgraph_filename CALL dbcsr_print_statistics_prv(print_timers, callgraph_filename) END SUBROUTINE dbcsr_print_statistics SUBROUTINE dbcsr_finalize(matrix, reshuffle) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: reshuffle CALL dbcsr_finalize_prv(matrix%prv, reshuffle) END SUBROUTINE dbcsr_finalize SUBROUTINE dbcsr_work_create(matrix, nblks_guess, sizedata_guess, n, work_mutable) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN), OPTIONAL :: nblks_guess, sizedata_guess, n LOGICAL, INTENT(in), OPTIONAL :: work_mutable CALL dbcsr_work_create_prv(matrix%prv, nblks_guess, sizedata_guess, n, work_mutable) END SUBROUTINE dbcsr_work_create SUBROUTINE dbcsr_create_new(matrix, name, dist, matrix_type, & row_blk_size, col_blk_size, nze, data_type, reuse, & reuse_arrays, mutable_work, replication_type) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CHARACTER(len=*), INTENT(IN) :: name TYPE(dbcsr_distribution_type), INTENT(IN) :: dist CHARACTER, INTENT(IN) :: matrix_type INTEGER, DIMENSION(:), INTENT(INOUT), POINTER :: row_blk_size, col_blk_size INTEGER, INTENT(IN), OPTIONAL :: nze, data_type LOGICAL, INTENT(IN), OPTIONAL :: reuse, reuse_arrays, mutable_work CHARACTER, INTENT(IN), OPTIONAL :: replication_type INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cont_row_blk_size, cont_col_blk_size ! Make the array contiguous, avoid to change API ALLOCATE (cont_row_blk_size(SIZE(row_blk_size)), cont_col_blk_size(SIZE(col_blk_size))) cont_row_blk_size(:) = row_blk_size(:) cont_col_blk_size(:) = col_blk_size(:) IF (PRESENT(reuse_arrays)) THEN IF (reuse_arrays) THEN DEALLOCATE (row_blk_size, col_blk_size) NULLIFY (row_blk_size, col_blk_size) END IF END IF CALL dbcsr_create_prv(matrix%prv, name, dist%prv, & matrix_type, & cont_row_blk_size, cont_col_blk_size, nze=nze, & data_type=data_type, reuse=reuse, & reuse_arrays=.TRUE., & mutable_work=mutable_work, replication_type=replication_type) END SUBROUTINE dbcsr_create_new SUBROUTINE dbcsr_create_template(matrix, name, template, & dist, matrix_type, & row_blk_size, col_blk_size, nze, data_type, & reuse_arrays, mutable_work, replication_type) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CHARACTER(len=*), INTENT(IN), OPTIONAL :: name TYPE(dbcsr_type), INTENT(IN) :: template TYPE(dbcsr_distribution_type), INTENT(IN), & OPTIONAL :: dist CHARACTER, INTENT(IN), OPTIONAL :: matrix_type INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL, & POINTER :: row_blk_size, col_blk_size INTEGER, INTENT(IN), OPTIONAL :: nze, data_type LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays, mutable_work CHARACTER, INTENT(IN), OPTIONAL :: replication_type INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cont_row_blk_size, cont_col_blk_size IF (PRESENT(row_blk_size) .NEQV. PRESENT(col_blk_size)) THEN DBCSR_ABORT("Both row_blk_size and col_blk_size must be provided!") END IF ! Make the array contiguous, avoid to change API IF (PRESENT(row_blk_size)) THEN ! Avoid to change API ALLOCATE (cont_row_blk_size(SIZE(row_blk_size)), cont_col_blk_size(SIZE(col_blk_size))) cont_row_blk_size(:) = row_blk_size(:) cont_col_blk_size(:) = col_blk_size(:) IF (PRESENT(reuse_arrays)) THEN IF (reuse_arrays) THEN DEALLOCATE (row_blk_size, col_blk_size) NULLIFY (row_blk_size, col_blk_size) END IF END IF END IF IF (PRESENT(dist)) THEN IF (PRESENT(row_blk_size)) THEN CALL dbcsr_create_prv(matrix%prv, template%prv, name, & dist%prv, matrix_type, & row_blk_size=cont_row_blk_size, col_blk_size=cont_col_blk_size, & nze=nze, data_type=data_type, & reuse_arrays=.TRUE., mutable_work=mutable_work, & replication_type=replication_type) ELSE CALL dbcsr_create_prv(matrix%prv, template%prv, name, & dist%prv, matrix_type, & nze=nze, data_type=data_type, & reuse_arrays=reuse_arrays, mutable_work=mutable_work, & replication_type=replication_type) END IF ELSE IF (PRESENT(row_blk_size)) THEN CALL dbcsr_create_prv(matrix%prv, template%prv, name, & matrix_type=matrix_type, & row_blk_size=cont_row_blk_size, col_blk_size=cont_col_blk_size, & nze=nze, data_type=data_type, & reuse_arrays=.TRUE., mutable_work=mutable_work, & replication_type=replication_type) ELSE CALL dbcsr_create_prv(matrix%prv, template%prv, name, & matrix_type=matrix_type, & nze=nze, data_type=data_type, & reuse_arrays=reuse_arrays, mutable_work=mutable_work, & replication_type=replication_type) END IF END IF END SUBROUTINE dbcsr_create_template SUBROUTINE dbcsr_filter(matrix, eps, method, use_absolute, filter_diag) TYPE(dbcsr_type), INTENT(INOUT) :: matrix REAL(dp), INTENT(IN) :: eps INTEGER, INTENT(IN), OPTIONAL :: method LOGICAL, INTENT(in), OPTIONAL :: use_absolute, filter_diag CALL dbcsr_filter_anytype(matrix%prv, dbcsr_conform_scalar_prv(eps, matrix%prv), & method, use_absolute, filter_diag) END SUBROUTINE dbcsr_filter SUBROUTINE dbcsr_get_block_diag(matrix, diag) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_type), INTENT(INOUT) :: diag CALL dbcsr_get_block_diag_prv(matrix%prv, diag%prv) END SUBROUTINE dbcsr_get_block_diag SUBROUTINE dbcsr_binary_write(matrix, filepath) TYPE(dbcsr_type), INTENT(INOUT) :: matrix CHARACTER(LEN=*), INTENT(IN) :: filepath CALL dbcsr_binary_write_prv(matrix%prv, filepath) END SUBROUTINE dbcsr_binary_write SUBROUTINE dbcsr_binary_read(filepath, distribution, matrix_new) CHARACTER(len=*), INTENT(IN) :: filepath TYPE(dbcsr_distribution_type), INTENT(IN) :: distribution TYPE(dbcsr_type), INTENT(INOUT) :: matrix_new CALL dbcsr_binary_read_prv(filepath, distribution%prv, matrix_new%prv) END SUBROUTINE dbcsr_binary_read SUBROUTINE dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, & shallow_data, keep_imaginary, matrix_type) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b TYPE(dbcsr_type), INTENT(IN) :: matrix_a CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: name LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity, shallow_data, & keep_imaginary CHARACTER, INTENT(IN), OPTIONAL :: matrix_type CALL dbcsr_copy_prv(matrix_b%prv, matrix_a%prv, name, keep_sparsity, & shallow_data, keep_imaginary, matrix_type) END SUBROUTINE dbcsr_copy SUBROUTINE dbcsr_copy_into_existing(matrix_b, matrix_a) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b TYPE(dbcsr_type), INTENT(IN) :: matrix_a CALL dbcsr_copy_into_existing_prv(matrix_b%prv, matrix_a%prv) END SUBROUTINE dbcsr_copy_into_existing SUBROUTINE dbcsr_desymmetrize(matrix_a, matrix_b) TYPE(dbcsr_type), INTENT(IN) :: matrix_a TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b CALL dbcsr_desymmetrize_deep_prv(matrix_a%prv, matrix_b%prv, untransposed_data=.TRUE.) END SUBROUTINE dbcsr_desymmetrize SUBROUTINE dbcsr_transposed(transposed, normal, shallow_data_copy, & transpose_data, transpose_distribution, use_distribution) TYPE(dbcsr_type), INTENT(INOUT) :: transposed TYPE(dbcsr_type), INTENT(IN) :: normal LOGICAL, INTENT(IN), OPTIONAL :: shallow_data_copy, transpose_data, & transpose_distribution TYPE(dbcsr_distribution_type), INTENT(IN), & OPTIONAL :: use_distribution IF (PRESENT(use_distribution)) THEN CALL dbcsr_transposed_prv(transposed%prv, normal%prv, shallow_data_copy, & transpose_data, transpose_distribution, & use_distribution%prv) ELSE CALL dbcsr_transposed_prv(transposed%prv, normal%prv, shallow_data_copy, & transpose_data, transpose_distribution) END IF END SUBROUTINE dbcsr_transposed SUBROUTINE dbcsr_function_of_elements(matrix_a, func, a0, a1, a2) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a INTEGER, INTENT(IN) :: func REAL(kind=dp), INTENT(IN), OPTIONAL :: a0, a1, a2 CALL dbcsr_function_of_elements_prv(matrix_a%prv, func, a0, a1, a2) END SUBROUTINE dbcsr_function_of_elements SUBROUTINE dbcsr_hadamard_product(matrix_a, matrix_b, matrix_c, b_assume_value) TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c REAL(KIND=dp), INTENT(IN), OPTIONAL :: b_assume_value CALL dbcsr_hadamard_product_prv(matrix_a%prv, matrix_b%prv, matrix_c%prv, b_assume_value) END SUBROUTINE dbcsr_hadamard_product SUBROUTINE dbcsr_deallocate_matrix(matrix) !! Deallocates a DBCSR matrix for compatibility with CP2K TYPE(dbcsr_type), POINTER :: matrix !! DBCSR matrix CALL dbcsr_release(matrix) IF (dbcsr_valid_index(matrix)) & CALL dbcsr_abort(__LOCATION__, & 'You should not "deallocate" a referenced matrix. '// & 'Avoid pointers to DBCSR matrices.') DEALLOCATE (matrix) END SUBROUTINE dbcsr_deallocate_matrix PURE FUNCTION dbcsr_has_symmetry(matrix) RESULT(has_symmetry) TYPE(dbcsr_type), INTENT(IN) :: matrix LOGICAL :: has_symmetry has_symmetry = dbcsr_has_symmetry_prv(matrix%prv) END FUNCTION dbcsr_has_symmetry SUBROUTINE csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, & nze_local, nrows_local, mp_group, data_type) TYPE(dbcsr_csr_type), INTENT(OUT) :: csr_mat INTEGER, INTENT(IN) :: nrows_total, ncols_total INTEGER(KIND=int_8) :: nze_total INTEGER, INTENT(IN) :: nze_local, nrows_local INTEGER, INTENT(IN) :: mp_group INTEGER, INTENT(IN), OPTIONAL :: data_type TYPE(mp_comm_type) :: my_mp_group CALL my_mp_group%set_handle(mp_group) CALL csr_create_new_prv(csr_mat, nrows_total, ncols_total, nze_total, & nze_local, nrows_local, my_mp_group, data_type) END SUBROUTINE csr_create_new SUBROUTINE dbcsr_csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes) TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(dbcsr_csr_type), INTENT(OUT) :: csr_mat INTEGER :: dist_format TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: csr_sparsity INTEGER, INTENT(IN), OPTIONAL :: numnodes IF (PRESENT(csr_sparsity)) THEN CALL csr_create_from_dbcsr_prv(dbcsr_mat%prv, csr_mat, dist_format, csr_sparsity%prv, numnodes) ELSE CALL csr_create_from_dbcsr_prv(dbcsr_mat%prv, csr_mat, dist_format, numnodes=numnodes) END IF END SUBROUTINE dbcsr_csr_create_from_dbcsr SUBROUTINE dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat) TYPE(dbcsr_type), INTENT(INOUT) :: dbcsr_mat TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat CALL convert_csr_to_dbcsr_prv(dbcsr_mat%prv, csr_mat) END SUBROUTINE dbcsr_convert_csr_to_dbcsr SUBROUTINE dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat) TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat CALL convert_dbcsr_to_csr_prv(dbcsr_mat%prv, csr_mat) END SUBROUTINE dbcsr_convert_dbcsr_to_csr SUBROUTINE dbcsr_to_csr_filter(dbcsr_mat, csr_sparsity, eps) !! Apply filtering threshold eps to DBCSR blocks in order to improve !! CSR sparsity (currently only used for testing purposes) TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(dbcsr_type), INTENT(OUT) :: csr_sparsity REAL(kind=real_8), INTENT(IN) :: eps CALL dbcsr_to_csr_filter_prv(dbcsr_mat%prv, csr_sparsity%prv, eps) END SUBROUTINE dbcsr_to_csr_filter SUBROUTINE dbcsr_clear(dbcsr_mat) !! Clear a matrix TYPE(dbcsr_type), INTENT(INOUT) :: dbcsr_mat CALL dbcsr_clear_prv(dbcsr_mat%prv) END SUBROUTINE SUBROUTINE dbcsr_add_block_node(matrix, block_row, block_col, block) !! Emulation of sparse_matrix_types/add_block_node mapped !! to add_real_matrix_block.... should not be used any longer !! It adds a block to the dbcsr matrix and returns a rank-2 pointer to the !! block. Currently it only and always uses the mutable data. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: block_row, block_col !! the row !! the column REAL(KIND=dp), DIMENSION(:, :), POINTER :: block !! the block to put call dbcsr_add_block_node_prv(matrix%prv, block_row, block_col, block) END SUBROUTINE dbcsr_add_block_node SUBROUTINE dbcsr_run_tests(mp_group, io_unit, nproc, matrix_sizes, trs, & bs_m, bs_n, bs_k, sparsities, alpha, beta, data_type, test_type, & n_loops, eps, retain_sparsity, always_checksum) INTEGER, INTENT(IN) :: mp_group, io_unit INTEGER, DIMENSION(:), POINTER :: nproc INTEGER, DIMENSION(:), INTENT(in) :: matrix_sizes LOGICAL, DIMENSION(2), INTENT(in) :: trs INTEGER, DIMENSION(:), POINTER :: bs_m, bs_n, bs_k REAL(kind=dp), DIMENSION(3), INTENT(in) :: sparsities REAL(kind=dp), INTENT(in) :: alpha, beta INTEGER, INTENT(IN) :: data_type, test_type, n_loops REAL(kind=dp), INTENT(in) :: eps LOGICAL, INTENT(in) :: retain_sparsity, always_checksum TYPE(mp_comm_type) :: my_mp_group CALL my_mp_group%set_handle(mp_group) CALL dbcsr_run_tests_prv(my_mp_group, io_unit, nproc, matrix_sizes, trs, & bs_m, bs_n, bs_k, sparsities, alpha, beta, data_type, test_type, & n_loops, eps, retain_sparsity, always_checksum) END SUBROUTINE dbcsr_run_tests #:include 'data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE dbcsr_reserve_block2d_${nametype1}$ (matrix, row, col, block, transposed, existed) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(IN), OPTIONAL :: transposed LOGICAL, INTENT(OUT), OPTIONAL :: existed CALL dbcsr_reserve_block2d_prv(matrix%prv, row, col, block, & transposed, existed) END SUBROUTINE dbcsr_reserve_block2d_${nametype1}$ SUBROUTINE dbcsr_iterator_next_2d_block_${nametype1}$ (iterator, row, column, block, & transposed, block_number, & row_size, col_size, row_offset, col_offset) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator INTEGER, INTENT(OUT) :: row, column ${type1}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(OUT) :: transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, & col_size, row_offset, & col_offset CALL dbcsr_iterator_next_block_prv(iterator%prv, row, column, block, transposed, & block_number, row_size, col_size, row_offset, col_offset) END SUBROUTINE dbcsr_iterator_next_2d_block_${nametype1}$ SUBROUTINE dbcsr_iterator_next_2d_block_notrans_${nametype1}$ (iterator, row, column, block, & block_number, & row_size, col_size, row_offset, col_offset) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator INTEGER, INTENT(OUT) :: row, column ${type1}$, DIMENSION(:, :), POINTER :: block INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, & col_size, row_offset, & col_offset LOGICAL :: tr CALL dbcsr_iterator_next_block_prv(iterator%prv, row, column, block, tr, & block_number, row_size, col_size, row_offset, col_offset) IF (tr) DBCSR_ABORT("Block is transposed!") END SUBROUTINE dbcsr_iterator_next_2d_block_notrans_${nametype1}$ ! ************************************************************************************************** ! ************************************************************************************************* SUBROUTINE dbcsr_iterator_next_1d_block_${nametype1}$ (iterator, row, column, block, & transposed, block_number, & row_size, col_size, row_offset, col_offset) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator INTEGER, INTENT(OUT) :: row, column ${type1}$, DIMENSION(:), POINTER :: block LOGICAL, INTENT(OUT) :: transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, & col_size, row_offset, & col_offset CALL dbcsr_iterator_next_block_prv(iterator%prv, row, column, block, & transposed, block_number, row_size, col_size, row_offset, col_offset) END SUBROUTINE dbcsr_iterator_next_1d_block_${nametype1}$ ! ************************************************************************************************** ! ************************************************************************************************* SUBROUTINE dbcsr_iterator_next_1d_block_notrans_${nametype1}$ (iterator, row, column, block, & block_number, & row_size, col_size, row_offset, col_offset) TYPE(dbcsr_iterator_type), INTENT(INOUT) :: iterator INTEGER, INTENT(OUT) :: row, column ${type1}$, DIMENSION(:), POINTER :: block INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, & col_size, row_offset, & col_offset LOGICAL :: tr CALL dbcsr_iterator_next_block_prv(iterator%prv, row, column, block, & tr, block_number, row_size, col_size, row_offset, col_offset) IF (tr) DBCSR_ABORT("Block is transposed!") END SUBROUTINE dbcsr_iterator_next_1d_block_notrans_${nametype1}$ SUBROUTINE dbcsr_put_block2d_${nametype1}$ (matrix, row, col, block, & summation, scale) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:, :), INTENT(IN) :: block LOGICAL, INTENT(IN), OPTIONAL :: summation ${type1}$, INTENT(IN), OPTIONAL :: scale CALL dbcsr_put_block_prv(matrix%prv, row, col, block, summation=summation, scale=scale) END SUBROUTINE dbcsr_put_block2d_${nametype1}$ SUBROUTINE dbcsr_put_block_${nametype1}$ (matrix, row, col, block, & summation, scale) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:), INTENT(IN) :: block LOGICAL, INTENT(IN), OPTIONAL :: summation ${type1}$, INTENT(IN), OPTIONAL :: scale CALL dbcsr_put_block_prv(matrix%prv, row, col, block, summation=summation, scale=scale) END SUBROUTINE dbcsr_put_block_${nametype1}$ SUBROUTINE dbcsr_get_2d_block_p_${nametype1}$ (matrix, row, col, block, tr, found, row_size, col_size) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(OUT) :: tr LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size CALL dbcsr_get_block_p_prv(matrix%prv, row, col, block, tr, found, row_size, col_size) END SUBROUTINE dbcsr_get_2d_block_p_${nametype1}$ SUBROUTINE dbcsr_get_2d_block_notrans_p_${nametype1}$ (matrix, row, col, block, found, row_size, col_size) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size LOGICAL :: tr CALL dbcsr_get_block_p_prv(matrix%prv, row, col, block, tr, found, row_size, col_size) IF (tr) DBCSR_ABORT("Block is transposed!") END SUBROUTINE dbcsr_get_2d_block_notrans_p_${nametype1}$ SUBROUTINE dbcsr_get_block_p_${nametype1}$ (matrix, row, col, block, tr, found, row_size, col_size) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:), POINTER :: block LOGICAL, INTENT(OUT) :: tr LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size CALL dbcsr_get_block_p_prv(matrix%prv, row, col, block, tr, found, row_size, col_size) END SUBROUTINE dbcsr_get_block_p_${nametype1}$ SUBROUTINE dbcsr_get_block_notrans_p_${nametype1}$ (matrix, row, col, block, found, row_size, col_size) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: row, col ${type1}$, DIMENSION(:), POINTER :: block LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size LOGICAL :: tr CALL dbcsr_get_block_p_prv(matrix%prv, row, col, block, tr, found, row_size, col_size) IF (tr) DBCSR_ABORT("Block is transposed!") END SUBROUTINE dbcsr_get_block_notrans_p_${nametype1}$ SUBROUTINE dbcsr_trace_${nametype1}$ (matrix_a, trace) TYPE(dbcsr_type), INTENT(IN) :: matrix_a ${type1}$, INTENT(OUT) :: trace CALL dbcsr_trace_prv(matrix_a%prv, trace) END SUBROUTINE dbcsr_trace_${nametype1}$ SUBROUTINE dbcsr_dot_${nametype1}$ (matrix_a, matrix_b, result) TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b ${type1}$, INTENT(INOUT) :: result CALL dbcsr_dot_prv(matrix_a%prv, matrix_b%prv, result) END SUBROUTINE dbcsr_dot_${nametype1}$ SUBROUTINE dbcsr_multiply_${nametype1}$ (transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, flop) CHARACTER(LEN=1), INTENT(IN) :: transa, transb ${type1}$, INTENT(IN) :: alpha TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b ${type1}$, INTENT(IN) :: beta TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, & first_column, last_column, & first_k, last_k LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity REAL(kind=${kind2[n]}$), INTENT(IN), OPTIONAL :: filter_eps INTEGER(int_8), INTENT(OUT), OPTIONAL :: flop CALL dbcsr_multiply_prv(transa, transb, & alpha, matrix_a%prv, matrix_b%prv, beta, matrix_c%prv, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) END SUBROUTINE dbcsr_multiply_${nametype1}$ SUBROUTINE dbcsr_scale_by_vector_${nametype1}$ (matrix_a, alpha, side) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a ${type1}$, DIMENSION(:), INTENT(IN), TARGET :: alpha CHARACTER(LEN=*), INTENT(IN) :: side CALL dbcsr_scale_by_vector_prv(matrix_a%prv, alpha, side) END SUBROUTINE dbcsr_scale_by_vector_${nametype1}$ SUBROUTINE dbcsr_scale_${nametype1}$ (matrix_a, alpha_scalar, last_column) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a ${type1}$, INTENT(IN) :: alpha_scalar INTEGER, INTENT(IN), OPTIONAL :: last_column CALL dbcsr_scale_prv(matrix_a%prv, alpha_scalar, last_column) END SUBROUTINE dbcsr_scale_${nametype1}$ SUBROUTINE dbcsr_set_${nametype1}$ (matrix, alpha) TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, INTENT(IN) :: alpha CALL dbcsr_set_prv(matrix%prv, alpha) END SUBROUTINE dbcsr_set_${nametype1}$ SUBROUTINE dbcsr_add_${nametype1}$ (matrix_a, matrix_b, alpha_scalar, beta_scalar) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a TYPE(dbcsr_type), INTENT(IN) :: matrix_b ${type1}$, INTENT(IN) :: alpha_scalar, beta_scalar CALL dbcsr_add_prv(matrix_a%prv, matrix_b%prv, alpha_scalar, beta_scalar) END SUBROUTINE dbcsr_add_${nametype1}$ SUBROUTINE dbcsr_add_on_diag_${nametype1}$ (matrix, alpha_scalar) TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, INTENT(IN) :: alpha_scalar CALL dbcsr_add_on_diag_prv(matrix%prv, alpha_scalar) END SUBROUTINE dbcsr_add_on_diag_${nametype1}$ SUBROUTINE dbcsr_set_diag_${nametype1}$ (matrix, diag) TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, DIMENSION(:), INTENT(IN) :: diag CALL dbcsr_set_diag_prv(matrix%prv, diag) END SUBROUTINE dbcsr_set_diag_${nametype1}$ SUBROUTINE dbcsr_get_diag_${nametype1}$ (matrix, diag) TYPE(dbcsr_type), INTENT(IN) :: matrix ${type1}$, DIMENSION(:), INTENT(OUT) :: diag CALL dbcsr_get_diag_prv(matrix%prv, diag) END SUBROUTINE dbcsr_get_diag_${nametype1}$ FUNCTION dbcsr_get_wms_data_${nametype1}$ (matrix, index_matrix, select_data_type, lb, ub) RESULT(DATA) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: index_matrix ${type1}$, INTENT(IN) :: select_data_type ${type1}$, DIMENSION(:), POINTER :: DATA INTEGER, INTENT(IN), OPTIONAL :: lb, ub DATA => dbcsr_get_data_p_prv(matrix%prv%wms(index_matrix)%data_area, select_data_type, lb, ub) END FUNCTION dbcsr_get_wms_data_${nametype1}$ FUNCTION dbcsr_get_data_${nametype1}$ (matrix, select_data_type, lb, ub) RESULT(DATA) TYPE(dbcsr_type), INTENT(IN) :: matrix ${type1}$, INTENT(IN) :: select_data_type ${type1}$, DIMENSION(:), POINTER :: DATA INTEGER, INTENT(IN), OPTIONAL :: lb, ub DATA => dbcsr_get_data_p_prv(matrix%prv%data_area, select_data_type, lb, ub) END FUNCTION dbcsr_get_data_${nametype1}$ #:endfor END MODULE dbcsr_api dbcsr-2.8.0/src/dbcsr_api_c.F000066400000000000000000001746121472627742600160000ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_api_c USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_loc, c_ptr, c_double, c_sizeof, C_NULL_CHAR, & c_float, c_f_pointer, c_int, c_long_long, & c_char, c_null_ptr, c_bool, c_associated, & c_float_complex, c_double_complex USE dbcsr_api USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8, & real_4, & real_8 IMPLICIT NONE PRIVATE #:include 'data/dbcsr.fypp' CONTAINS SUBROUTINE c_f_string(c_str, str) USE, INTRINSIC :: iso_c_binding, ONLY: c_ptr, c_f_pointer, c_char TYPE(c_ptr), INTENT(in) :: c_str CHARACTER(kind=c_char), POINTER :: arr(:) CHARACTER(:, kind=c_char), ALLOCATABLE, INTENT(out) :: str INTEGER(8) :: n, i INTERFACE ! steal std c library function rather than writing our own. FUNCTION strlen(s) bind(c, name='strlen') USE, INTRINSIC :: iso_c_binding, ONLY: c_ptr, c_size_t IMPLICIT NONE !---- TYPE(c_ptr), INTENT(in), value :: s INTEGER(c_size_t) :: strlen END FUNCTION strlen END INTERFACE n = strlen(c_str) !**** CALL c_f_pointer(c_str, arr, [n]) ALLOCATE (CHARACTER(len=n) :: str) DO i = 1, n str(i:i) = arr(i) END DO END SUBROUTINE c_f_string !----------------------------------------------------! ! lib init/finalize ! !----------------------------------------------------! SUBROUTINE c_dbcsr_clear_mempools() BIND(C, name="c_dbcsr_clear_mempools") CALL dbcsr_clear_mempools() END SUBROUTINE SUBROUTINE c_dbcsr_init_lib(fcomm, io_unit) bind(C, name="c_dbcsr_init_lib_internal") INTEGER(kind=c_int), INTENT(in) :: fcomm INTEGER(kind=c_int), INTENT(in), optional :: io_unit CALL dbcsr_init_lib(fcomm, io_unit) END SUBROUTINE SUBROUTINE c_dbcsr_finalise_lib() bind(C, name="c_dbcsr_finalize_lib") CALL dbcsr_finalize_lib() END SUBROUTINE SUBROUTINE c_dbcsr_mp_grid_setup(c_dist) BIND(C, name="c_dbcsr_mp_grid_setup") TYPE(c_ptr), INTENT(IN), VALUE :: c_dist TYPE(dbcsr_distribution_type), POINTER :: dist CALL c_f_pointer(c_dist, dist) CALL dbcsr_mp_grid_setup(dist) END SUBROUTINE SUBROUTINE c_dbcsr_print_statistics(c_print_timers, c_callgraph_filename) & BIND(C, name="c_dbcsr_print_statistics") LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_print_timers TYPE(c_ptr), INTENT(IN), VALUE :: c_callgraph_filename LOGICAL :: print_timers CHARACTER(:, kind=c_char), ALLOCATABLE :: callgraph_filename IF (C_ASSOCIATED(c_callgraph_filename)) CALL c_f_string(c_callgraph_filename, callgraph_filename) IF (PRESENT(c_print_timers)) THEN print_timers = c_print_timers CALL dbcsr_print_statistics(print_timers=print_timers, & callgraph_filename=callgraph_filename) ELSE CALL dbcsr_print_statistics(callgraph_filename=callgraph_filename) END IF END SUBROUTINE ! create / release !PUBLIC :: dbcsr_distribution_hold !PUBLIC :: dbcsr_distribution_release !PUBLIC :: dbcsr_distribution_new !--- PUBLIC :: dbcsr_create ! SKIP PUBLIC :: dbcsr_init_p !PUBLIC :: dbcsr_release ! SKIP PUBLIC :: dbcsr_release_p ! SKIP PUBLIC :: dbcsr_deallocate_matrix !-------------------------------------------------------! ! create/release ! !-------------------------------------------------------! SUBROUTINE c_dbcsr_distribution_hold(c_dist) & BIND(C, name="c_dbcsr_distribution_hold") TYPE(c_ptr), INTENT(IN), VALUE :: c_dist TYPE(dbcsr_distribution_type), POINTER :: dist CALL c_f_pointer(c_dist, dist) CALL dbcsr_distribution_hold(dist) END SUBROUTINE SUBROUTINE c_dbcsr_distribution_new(c_dist, fcomm, c_row_dist, row_dist_size, & c_col_dist, col_dist_size) & bind(C, name="c_dbcsr_distribution_new_aux") TYPE(c_ptr), INTENT(out) :: c_dist INTEGER(kind=c_int), INTENT(in) :: fcomm INTEGER(kind=c_int), INTENT(in), value :: row_dist_size INTEGER(kind=c_int), INTENT(in), TARGET :: c_row_dist(row_dist_size) INTEGER(kind=c_int), INTENT(in), value :: col_dist_size INTEGER(kind=c_int), INTENT(in), TARGET :: c_col_dist(col_dist_size) INTEGER, POINTER :: col_dist(:), row_dist(:) TYPE(dbcsr_distribution_type), POINTER :: dist ALLOCATE (dist) row_dist => c_row_dist col_dist => c_col_dist CALL dbcsr_distribution_new(dist, group=fcomm, row_dist=row_dist, & col_dist=col_dist, reuse_arrays=.FALSE.) c_dist = c_loc(dist) END SUBROUTINE SUBROUTINE c_dbcsr_distribution_release(c_dist) bind(C, name="c_dbcsr_distribution_release") TYPE(c_ptr), INTENT(inout) :: c_dist TYPE(dbcsr_distribution_type), POINTER :: dist CALL c_f_pointer(c_dist, dist) CALL dbcsr_distribution_release(dist) DEALLOCATE (dist) c_dist = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_release(c_matrix) bind(C, name="c_dbcsr_release") TYPE(c_ptr), INTENT(inout) :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_release(matrix) DEALLOCATE (matrix) c_matrix = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_create_new(c_matrix, c_name, c_dist, c_matrix_type, & c_row_blk_size, c_row_size, & c_col_blk_size, c_col_size, & c_nze, c_data_type, c_reuse, & c_reuse_arrays, c_mutable_work, c_replication_type) & BIND(C, name="c_dbcsr_create_new") TYPE(c_ptr), INTENT(INOUT) :: c_matrix TYPE(c_ptr), INTENT(IN), VALUE :: c_name TYPE(c_ptr), INTENT(IN), VALUE :: c_dist CHARACTER(kind=c_char), INTENT(IN), VALUE :: c_matrix_type INTEGER(kind=c_int), INTENT(IN), VALUE :: c_row_size, & c_col_size INTEGER(kind=c_int), INTENT(IN), TARGET :: c_row_blk_size(c_row_size), & c_col_blk_size(c_col_size) INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_nze, c_data_type LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_reuse, c_reuse_arrays, & c_mutable_work CHARACTER(kind=c_char), INTENT(IN), OPTIONAL :: c_replication_type TYPE(dbcsr_type), POINTER :: matrix CHARACTER(:, kind=c_char), ALLOCATABLE :: name TYPE(dbcsr_distribution_type), POINTER :: dist INTEGER, DIMENSION(:), POINTER :: row_blk_size, col_blk_size LOGICAL, POINTER :: reuse, reuse_arrays, mutable_work ALLOCATE (matrix) CALL c_f_pointer(c_dist, dist) CALL c_f_string(c_name, name) row_blk_size => c_row_blk_size col_blk_size => c_col_blk_size #:set list = ['reuse', 'reuse_arrays', 'mutable_work'] #:for var in list NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_create(matrix, name, dist, c_matrix_type, & row_blk_size, col_blk_size, & c_nze, c_data_type, reuse, & reuse_arrays, mutable_work, c_replication_type) #:for var in list IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor c_matrix = c_loc(matrix) END SUBROUTINE SUBROUTINE c_dbcsr_create_template(c_matrix, c_name, c_template, & c_dist, c_matrix_type, & c_row_blk_size, c_row_size, & c_col_blk_size, c_col_size, & c_nze, c_data_type, & c_reuse_arrays, c_mutable_work, c_replication_type) & BIND(C, name="c_dbcsr_create_template") TYPE(c_ptr), INTENT(INOUT) :: c_matrix TYPE(c_ptr), INTENT(IN), VALUE :: c_name TYPE(c_ptr), INTENT(IN), VALUE :: c_template TYPE(c_ptr), INTENT(IN), VALUE :: c_dist CHARACTER(kind=c_char), INTENT(IN), OPTIONAL :: c_matrix_type INTEGER(kind=c_int), INTENT(IN), VALUE :: c_row_size, & c_col_size INTEGER(kind=c_int), INTENT(IN), OPTIONAL, TARGET :: c_row_blk_size(c_row_size), & C_col_blk_size(c_col_size) INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_nze, c_data_type LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_reuse_arrays, & c_mutable_work CHARACTER(kind=c_char), INTENT(IN), OPTIONAL :: c_replication_type TYPE(dbcsr_type), POINTER :: matrix, template CHARACTER(:, kind=c_char), ALLOCATABLE :: name INTEGER, DIMENSION(:), POINTER :: row_blk_size, col_blk_size TYPE(dbcsr_distribution_type), POINTER :: dist LOGICAL, POINTER :: reuse_arrays, mutable_work ALLOCATE (matrix) CALL c_f_pointer(c_template, template) CALL c_f_string(c_name, name) NULLIFY (row_blk_size) NULLIFY (col_blk_size) IF (PRESENT(c_row_blk_size)) row_blk_size => c_row_blk_size IF (PRESENT(c_col_blk_size)) col_blk_size => c_col_blk_size NULLIFY (dist) IF (C_ASSOCIATED(c_dist)) CALL c_f_pointer(c_dist, dist) #:set list = ['reuse_arrays', 'mutable_work'] #:for var in list NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor #:set optvars = [['row_blk_size'], ['col_blk_size']] #:set optgroups = [] ${gen_vargroups(optvars,optgroups)}$ #:for i in range(len(optgroups)) ${print_groupif(optgroups,optvars,i,'PRESENT','c_')}$ CALL dbcsr_create(matrix, name, template, dist, c_matrix_type & ${print_group(optgroups[i])}$, & nze=c_nze, data_type=c_data_type, & reuse_arrays=reuse_arrays, mutable_work=mutable_work, & replication_type=c_replication_type) #:endfor $:"ENDIF" #:for var in list IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor c_matrix = c_loc(matrix) END SUBROUTINE SUBROUTINE c_dbcsr_finalize(c_matrix) bind(C, name="c_dbcsr_finalize") TYPE(c_ptr), INTENT(in), value :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_finalize(matrix) END SUBROUTINE !----------------------------------------------------------! ! primitive matrix operations ! !----------------------------------------------------------! #:for n, nametype, base, prec, kind, type, dkind, normname, ctype in c_inst_params_float SUBROUTINE c_dbcsr_set_${nametype}$ (c_matrix, c_alpha) & BIND(C, name="c_dbcsr_set_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix ${ctype}$, INTENT(IN), VALUE :: c_alpha TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_set(matrix, c_alpha) END SUBROUTINE SUBROUTINE c_dbcsr_add_${nametype}$ (c_matrix_a, c_matrix_b, c_alpha_scalar, c_beta_scalar) & BIND(C, name="c_dbcsr_add_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a, c_matrix_b ${ctype}$, INTENT(IN), VALUE :: c_alpha_scalar, c_beta_scalar TYPE(dbcsr_type), POINTER :: matrix_a, matrix_b CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_pointer(c_matrix_b, matrix_b) CALL dbcsr_add(matrix_a, matrix_b, c_alpha_scalar, c_beta_scalar) END SUBROUTINE SUBROUTINE c_dbcsr_scale_${nametype}$ (c_matrix_a, c_alpha_scalar, c_last_column) & BIND(C, name="c_dbcsr_scale_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a ${ctype}$, INTENT(IN), VALUE :: c_alpha_scalar INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_last_column TYPE(dbcsr_type), POINTER :: matrix_a CALL c_f_pointer(c_matrix_a, matrix_a) CALL dbcsr_scale(matrix_a, c_alpha_scalar, c_last_column) END SUBROUTINE SUBROUTINE c_dbcsr_scale_by_vector_${nametype}$ (c_matrix_a, c_alpha, c_alpha_size, c_side) & BIND(C, name="c_dbcsr_scale_by_vector_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a INTEGER(kind=c_int), INTENT(IN), VALUE :: c_alpha_size ${ctype}$, INTENT(IN) :: c_alpha(c_alpha_size) TYPE(c_ptr), INTENT(IN), VALUE :: c_side TYPE(dbcsr_type), POINTER :: matrix_a CHARACTER(:, kind=c_char), ALLOCATABLE :: side CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_string(c_side, side) CALL dbcsr_scale_by_vector(matrix_a, c_alpha, side) END SUBROUTINE SUBROUTINE c_dbcsr_multiply_${nametype}$ (c_transa, c_transb, & c_alpha, c_matrix_a, c_matrix_b, c_beta, c_matrix_c, & c_first_row, c_last_row, c_first_column, c_last_column, & c_first_k, c_last_k, & c_retain_sparsity, c_filter_eps, c_flop) & BIND(C, name="c_dbcsr_multiply_${nametype}$") CHARACTER(kind=c_char), INTENT(in), value :: c_transa, c_transb ${ctype}$, INTENT(in), value :: c_alpha, c_beta TYPE(c_ptr), INTENT(in), VALUE :: c_matrix_a, c_matrix_b, c_matrix_c INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_first_row, c_last_row, & c_first_column, c_last_column, & c_first_k, c_last_k LOGICAL(c_bool), INTENT(in), OPTIONAL :: c_retain_sparsity REAL(kind=c_double), OPTIONAL :: c_filter_eps INTEGER(kind=c_long_long), OPTIONAL :: c_flop LOGICAL :: ret_sp TYPE(dbcsr_type), POINTER :: matrix_a, matrix_b, matrix_c INTEGER, POINTER :: first_row, last_row, first_column, last_column, first_k, last_k #:set vars = ['first_row', 'last_row', 'first_column', 'last_column', 'first_k', 'last_k'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$+1 END IF #:endfor CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_pointer(c_matrix_b, matrix_b) CALL c_f_pointer(c_matrix_c, matrix_c) IF (PRESENT(c_retain_sparsity)) THEN ret_sp = c_retain_sparsity CALL dbcsr_multiply(c_transa, c_transb, & c_alpha, matrix_a, matrix_b, c_beta, matrix_c, & first_row, last_row, first_column, last_column, & first_k, last_k, & ret_sp, c_filter_eps, c_flop) ELSE CALL dbcsr_multiply(c_transa, c_transb, & c_alpha, matrix_a, matrix_b, c_beta, matrix_c, & first_row, last_row, first_column, last_column, & first_k, last_k, & filter_eps=c_filter_eps, flop=c_flop) END IF #:for var in vars IF (PRESENT(c_${var}$)) DEALLOCATE (${var}$) #:endfor END SUBROUTINE SUBROUTINE c_dbcsr_add_on_diag_${nametype}$ (c_matrix, c_alpha_scalar) & BIND(C, name="c_dbcsr_add_on_diag_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix ${ctype}$, INTENT(IN) :: c_alpha_scalar TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_add_on_diag(matrix, c_alpha_scalar) END SUBROUTINE SUBROUTINE c_dbcsr_set_diag_${nametype}$ (c_matrix, c_diag, c_diag_size) & BIND(C, name="c_dbcsr_set_diag_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_diag_size ${ctype}$, INTENT(IN) :: c_diag(c_diag_size) TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_set_diag(matrix, c_diag) END SUBROUTINE SUBROUTINE c_dbcsr_get_diag_${nametype}$ (c_matrix, c_diag, c_diag_size) & BIND(C, name="c_dbcsr_get_diag_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_diag_size ${ctype}$, INTENT(INOUT) :: c_diag(c_diag_size) TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_diag(matrix, c_diag) END SUBROUTINE SUBROUTINE c_dbcsr_trace_${nametype}$ (c_matrix_a, c_trace) & BIND(C, name="c_dbcsr_trace_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a ${ctype}$, INTENT(OUT) :: c_trace TYPE(dbcsr_type), POINTER :: matrix_a CALL c_f_pointer(c_matrix_a, matrix_a) CALL dbcsr_trace(matrix_a, c_trace) END SUBROUTINE SUBROUTINE c_dbcsr_dot_${nametype}$ (c_matrix_a, c_matrix_b, c_result) & BIND(C, name="c_dbcsr_dot_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a, c_matrix_b ${ctype}$, INTENT(INOUT) :: c_result TYPE(dbcsr_type), POINTER :: matrix_a, matrix_b CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_pointer(c_matrix_b, matrix_b) CALL dbcsr_dot(matrix_a, matrix_b, c_result) END SUBROUTINE SUBROUTINE c_dbcsr_get_block_p_${nametype}$ (c_matrix, c_row, c_col, c_block, & c_tr, c_found, c_row_size, c_col_size) & BIND(C, name="c_dbcsr_get_block_p_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_row, c_col TYPE(c_ptr), INTENT(INOUT) :: c_block LOGICAL(kind=c_bool), INTENT(OUT) :: c_tr, c_found INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_row_size, c_col_size TYPE(dbcsr_type), POINTER :: matrix ${ctype}$, DIMENSION(:), POINTER :: block LOGICAL :: tr, found CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_block_p(matrix, c_row + 1, c_col + 1, block, tr, & found, c_row_size, c_col_size) c_tr = tr c_found = found c_block = c_loc(block) END SUBROUTINE SUBROUTINE c_dbcsr_get_block_notrans_p_${nametype}$ (c_matrix, c_row, c_col, & c_block, c_found, c_row_size, c_col_size) & BIND(C, name="c_dbcsr_get_block_notrans_p_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_row, c_col TYPE(c_ptr), INTENT(INOUT) :: c_block LOGICAL(kind=c_bool), INTENT(OUT) :: c_found INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_row_size, c_col_size TYPE(dbcsr_type), POINTER :: matrix ${ctype}$, DIMENSION(:), POINTER :: block LOGICAL :: found CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_block_p(matrix, c_row + 1, c_col + 1, block, found, & c_row_size, c_col_size) c_block = c_loc(block) c_found = found END SUBROUTINE #:endfor SUBROUTINE c_dbcsr_complete_redistribute(c_matrix, c_redist, c_keep_sparsity, c_summation) & BIND(C, name="c_dbcsr_complete_redistribute") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(c_ptr), INTENT(IN), VALUE :: c_redist LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_keep_sparsity, c_summation TYPE(dbcsr_type), POINTER :: matrix, redist LOGICAL, POINTER :: keep_sparsity, summation CALL c_f_pointer(c_matrix, matrix) CALL c_f_pointer(c_redist, redist) #:set vars = ['keep_sparsity', 'summation'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_complete_redistribute(matrix, redist, keep_sparsity, summation) END SUBROUTINE SUBROUTINE c_dbcsr_filter(c_matrix, c_eps, c_method, c_use_absolute, c_filter_diag) & BIND(C, name="c_dbcsr_filter") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix REAL(kind=c_double), INTENT(IN) :: c_eps INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_method LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_use_absolute, c_filter_diag TYPE(dbcsr_type), POINTER :: matrix LOGICAL, POINTER :: use_absolute, filter_diag CALL c_f_pointer(c_matrix, matrix) #:set vars = ['use_absolute', 'filter_diag'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_filter(matrix, c_eps, c_method, use_absolute, filter_diag) #:for var in vars IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor END SUBROUTINE SUBROUTINE c_dbcsr_get_block_diag(c_matrix, c_diag) & BIND(C, name="c_dbcsr_get_block_diag") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(c_ptr), INTENT(INOUT) :: c_diag TYPE(dbcsr_type), POINTER :: matrix, diag CALL c_f_pointer(c_matrix, matrix) IF (C_ASSOCIATED(c_diag)) THEN CALL c_f_pointer(c_diag, diag) ELSE ALLOCATE (diag) END IF CALL dbcsr_get_block_diag(matrix, diag) IF (.NOT. C_ASSOCIATED(c_diag)) c_diag = c_loc(diag) END SUBROUTINE SUBROUTINE c_dbcsr_transposed(c_transposed, c_normal, c_shallow_data_copy, & c_transpose_data, c_transpose_distribution, c_use_distribution) & BIND(C, name="c_dbcsr_transposed") TYPE(c_ptr), INTENT(INOUT) :: c_transposed TYPE(c_ptr), INTENT(IN), VALUE :: c_normal, c_use_distribution LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_shallow_data_copy, c_transpose_data, & c_transpose_distribution TYPE(dbcsr_type), POINTER :: transposed, normal LOGICAL, POINTER :: shallow_data_copy, transpose_data, & transpose_distribution TYPE(dbcsr_distribution_type), POINTER :: use_distribution ALLOCATE (transposed) CALL c_f_pointer(c_normal, normal) IF (C_ASSOCIATED(c_use_distribution)) & CALL c_f_pointer(c_use_distribution, use_distribution) #:set vars = ['shallow_data_copy', 'transpose_data', 'transpose_distribution'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_transposed(transposed, normal, shallow_data_copy, & transpose_data, transpose_distribution, use_distribution) c_transposed = c_loc(transposed) #:for var in vars IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor END SUBROUTINE SUBROUTINE c_dbcsr_copy(c_matrix_b, c_matrix_a, c_name, c_keep_sparsity, & c_shallow_data, c_keep_imaginary, c_matrix_type) & BIND(C, name="c_dbcsr_copy") TYPE(c_ptr), INTENT(INOUT) :: c_matrix_b TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a, c_name LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_keep_sparsity, c_shallow_data, & c_keep_imaginary CHARACTER(kind=c_char), INTENT(IN), OPTIONAL :: c_matrix_type TYPE(dbcsr_type), POINTER :: matrix_b, matrix_a CHARACTER(:, kind=c_char), ALLOCATABLE :: name LOGICAL, POINTER :: keep_sparsity, shallow_data, & keep_imaginary IF (C_ASSOCIATED(c_matrix_b)) THEN CALL c_f_pointer(c_matrix_b, matrix_b) ELSE ALLOCATE (matrix_b) END IF IF (C_ASSOCIATED(c_name)) CALL c_f_string(c_name, name) CALL c_f_pointer(c_matrix_a, matrix_a) #:set vars = ['keep_sparsity', 'shallow_data', 'keep_imaginary'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, & shallow_data, keep_imaginary, c_matrix_type) #:for var in vars IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor IF (.NOT. C_ASSOCIATED(c_matrix_b)) c_matrix_b = c_loc(matrix_b) END SUBROUTINE SUBROUTINE c_dbcsr_copy_into_existing(c_matrix_b, c_matrix_a) & BIND(C, name="c_dbcsr_copy_into_existing") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a, c_matrix_b TYPE(dbcsr_type), POINTER :: matrix_b, matrix_a CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_pointer(c_matrix_b, matrix_b) CALL dbcsr_copy_into_existing(matrix_b, matrix_a) END SUBROUTINE SUBROUTINE c_dbcsr_desymmetrize(c_matrix_a, c_matrix_b) & BIND(C, name="c_dbcsr_desymmetrize") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a TYPE(c_ptr), INTENT(INOUT) :: c_matrix_b TYPE(dbcsr_type), POINTER :: matrix_a, matrix_b CALL c_f_pointer(c_matrix_a, matrix_a) IF (C_ASSOCIATED(c_matrix_b)) THEN CALL c_f_pointer(c_matrix_b, matrix_b) ELSE ALLOCATE (matrix_b) END IF CALL dbcsr_desymmetrize(matrix_a, matrix_b) IF (.NOT. C_ASSOCIATED(c_matrix_b)) c_matrix_b = c_loc(matrix_b) END SUBROUTINE SUBROUTINE c_dbcsr_clear(c_dbcsr_mat) BIND(C, name="c_dbcsr_clear") TYPE(c_ptr), INTENT(INOUT) :: c_dbcsr_mat TYPE(dbcsr_type), POINTER :: dbcsr_mat CALL c_f_pointer(c_dbcsr_mat, dbcsr_mat) CALL dbcsr_clear(dbcsr_mat) c_dbcsr_mat = c_loc(dbcsr_mat) END SUBROUTINE ! block reservation !PUBLIC :: dbcsr_reserve_diag_blocks !PUBLIC :: dbcsr_reserve_block2d ! MODIFIED !!! PUBLIC :: dbcsr_reserve_blocks !PUBLIC :: dbcsr_reserve_all_blocks !-----------------------------------------------------------------! ! block_reservations ! !-----------------------------------------------------------------! SUBROUTINE c_dbcsr_reserve_diag_blocks(c_matrix) & BIND(C, name="c_dbcsr_reserve_diag_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_reserve_diag_blocks(matrix) END SUBROUTINE SUBROUTINE c_dbcsr_reserve_blocks(c_matrix, c_rows, c_cols, c_size) & BIND(C, name="c_dbcsr_reserve_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_size INTEGER(kind=c_int), INTENT(IN) :: c_rows(c_size), c_cols(c_size) TYPE(dbcsr_type), POINTER:: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_reserve_blocks(matrix, c_rows + 1, c_cols + 1) END SUBROUTINE SUBROUTINE c_dbcsr_reserve_all_blocks(c_matrix) & BIND(C, name="c_dbcsr_reserve_all_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_reserve_all_blocks(matrix) END SUBROUTINE #:for n, nametype, base, prec, kind, type, dkind, normname, ctype in c_inst_params_float SUBROUTINE c_dbcsr_reserve_block2d_${nametype}$ (c_matrix, c_row, c_col, & c_block, c_row_size, c_col_size, c_transposed, c_existed) & BIND(C, name="c_dbcsr_reserve_block2d_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN) :: c_row, c_col, c_row_size, c_col_size ${ctype}$, INTENT(IN), DIMENSION(c_row_size, c_col_size), TARGET :: c_block LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_transposed LOGICAL(kind=c_bool), INTENT(OUT), OPTIONAL :: c_existed TYPE(dbcsr_type), POINTER :: matrix ${type}$, DIMENSION(:, :), POINTER :: block LOGICAL, POINTER :: transposed LOGICAL, POINTER :: existed CALL c_f_pointer(c_matrix, matrix) block => c_block NULLIFY (transposed) NULLIFY (existed) IF (PRESENT(c_transposed)) THEN ALLOCATE (transposed) transposed = c_transposed END IF IF (PRESENT(c_existed)) ALLOCATE (existed) CALL dbcsr_reserve_block2d(matrix, c_row + 1, c_col + 1, block, transposed, existed) IF (PRESENT(c_existed)) c_existed = existed END SUBROUTINE #:endfor ! iterator !PUBLIC :: dbcsr_iterator_start !PUBLIC :: dbcsr_iterator_stop !PUBLIC :: dbcsr_iterator_blocks_left ! SOME MODS NEEDED PUBLIC :: dbcsr_iterator_next_block !-------------------------------! ! iterator ! !-------------------------------! SUBROUTINE c_dbcsr_iterator_stop(c_iterator) & BIND(C, name="c_dbcsr_iterator_stop") TYPE(c_ptr), INTENT(INOUT) :: c_iterator TYPE(dbcsr_iterator_type), POINTER :: iterator CALL c_f_pointer(c_iterator, iterator) CALL dbcsr_iterator_stop(iterator) IF (ASSOCIATED(iterator)) DEALLOCATE (iterator) c_iterator = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_iterator_start(c_iterator, c_matrix, c_shared, c_dynamic, & c_dynamic_byrows, c_contiguous_pointers, c_read_only) & BIND(C, name="c_dbcsr_iterator_start") TYPE(c_ptr), INTENT(INOUT) :: c_iterator TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_shared, c_dynamic, c_dynamic_byrows, & c_contiguous_pointers, c_read_only TYPE(dbcsr_iterator_type), POINTER :: iterator TYPE(dbcsr_type), POINTER :: matrix LOGICAL, POINTER :: shared, dynamic, dynamic_byrows, & contiguous_pointers, read_only ALLOCATE (iterator) CALL c_f_pointer(c_matrix, matrix) #:set vars = ['shared', 'dynamic', 'dynamic_byrows', 'contiguous_pointers', 'read_only'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor CALL dbcsr_iterator_start(iterator, matrix, shared, dynamic, & dynamic_byrows, contiguous_pointers, read_only) c_iterator = c_loc(iterator) #:for var in vars IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor END SUBROUTINE FUNCTION c_dbcsr_iterator_blocks_left(c_iterator) RESULT(c_blocks_left) & BIND(C, name="c_dbcsr_iterator_blocks_left") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator TYPE(dbcsr_iterator_type), POINTER :: iterator LOGICAL(kind=c_bool) :: c_blocks_left CALL c_f_pointer(c_iterator, iterator) c_blocks_left = dbcsr_iterator_blocks_left(iterator) END FUNCTION SUBROUTINE c_dbcsr_iterator_next_block_index(c_iterator, c_row, c_column, c_blk, c_blk_p) & BIND(C, name="c_dbcsr_iterator_next_block_index") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator INTEGER(kind=c_int), INTENT(OUT) :: c_row, c_column, c_blk INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_blk_p TYPE(dbcsr_iterator_type), POINTER :: iterator CALL c_f_pointer(c_iterator, iterator) CALL dbcsr_iterator_next_block(iterator, c_row, c_column, c_blk, c_blk_p) c_row = c_row - 1 c_column = c_column - 1 c_blk = c_blk - 1 END SUBROUTINE #:for n, nametype, base, prec, kind, type, dkind, normname, ctype in c_inst_params_float SUBROUTINE c_dbcsr_iterator_next_2d_block_${nametype}$ (c_iterator, c_row, c_column, c_block, & c_transposed, c_block_number, & c_row_size, c_col_size, c_row_offset, c_col_offset) & BIND(C, name="c_dbcsr_iterator_next_2d_block_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator INTEGER(kind=c_int), INTENT(OUT) :: c_row, c_column TYPE(c_ptr), INTENT(INOUT) :: c_block LOGICAL(kind=c_bool), INTENT(OUT) :: c_transposed INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_block_number, c_row_size, & c_col_size, c_row_offset, & c_col_offset TYPE(dbcsr_iterator_type), POINTER :: iterator ${ctype}$, DIMENSION(:, :), POINTER :: block LOGICAL :: transposed CALL c_f_pointer(c_iterator, iterator) CALL dbcsr_iterator_next_block(iterator, c_row, c_column, block, & transposed, c_block_number, & c_row_size, c_col_size, c_row_offset, c_col_offset) c_row = c_row - 1 c_column = c_column - 1 IF (PRESENT(c_block_number)) c_block_number = c_block_number - 1 IF (PRESENT(c_row_offset)) c_row_offset = c_row_offset - 1 IF (PRESENT(c_col_offset)) c_col_offset = c_col_offset - 1 c_transposed = transposed c_block = c_loc(block) END SUBROUTINE #:endfor !--------------------------------------------------------! ! work operations ! !--------------------------------------------------------! ! SKIP PUBLIC :: dbcsr_add_block_node !PUBLIC :: dbcsr_put_block ! SKIP PUBLIC :: dbcsr_work_create ! SKIP PUBLIC :: dbcsr_verify_matrix ! SKIP PUBLIC :: dbcsr_add_work_coordinate ! SKIP PUBLIC :: dbcsr_get_wms_data_p ! MODIFIED PUBLIC :: dbcsr_get_data_p ! SKIP PUBLIC :: dbcsr_set_work_size ! SKIP PUBLIC :: dbcsr_finalize #:for n, nametype, base, prec, kind, type, dkind, normname, ctype in c_inst_params_float SUBROUTINE c_dbcsr_put_block2d_${nametype}$ (c_matrix, c_row, c_col, c_block, & c_row_size, c_col_size, c_summation, c_scale) & BIND(C, name="c_dbcsr_put_block2d_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_row, c_col, c_row_size, c_col_size ${ctype}$, INTENT(IN) :: c_block(c_row_size, c_col_size) LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_summation ${ctype}$, INTENT(IN), OPTIONAL :: c_scale TYPE(dbcsr_type), POINTER :: matrix LOGICAL :: summation CALL c_f_pointer(c_matrix, matrix) IF (PRESENT(c_summation)) THEN summation = c_summation CALL dbcsr_put_block(matrix, c_row + 1, c_col + 1, c_block, summation, c_scale) ELSE CALL dbcsr_put_block(matrix, c_row + 1, c_col + 1, c_block, scale=c_scale) END IF END SUBROUTINE SUBROUTINE c_dbcsr_get_data_${nametype}$ (c_matrix, c_data, c_data_size, c_select_data_type, c_lb, c_ub) & BIND(C, name="c_dbcsr_get_data_${nametype}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(c_ptr), INTENT(OUT) :: c_data INTEGER(kind=c_long_long), INTENT(OUT) :: c_data_size ${ctype}$, INTENT(IN) :: c_select_data_type INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_lb, c_ub INTEGER(kind=c_int), POINTER :: lb, ub TYPE(dbcsr_type), POINTER :: matrix ${ctype}$, DIMENSION(:), POINTER :: data CALL c_f_pointer(c_matrix, matrix) #:set vars = ['lb', 'ub'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$+1 END IF #:endfor data => dbcsr_get_data_p(matrix, c_select_data_type, lb, ub) c_data = c_loc(data) c_data_size = SIZE(data) END SUBROUTINE #:endfor !------------------------------------------------------------! ! replication ! !------------------------------------------------------------! !PUBLIC :: dbcsr_replicate_all !PUBLIC :: dbcsr_sum_replicated !PUBLIC :: dbcsr_distribute SUBROUTINE c_dbcsr_replicate_all(c_matrix) & BIND(C, name="c_dbcsr_replicate_all") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_replicate_all(matrix) END SUBROUTINE SUBROUTINE c_dbcsr_distribute(c_matrix, c_fast) & BIND(C, name="c_dbcsr_distribute") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_fast TYPE(dbcsr_type), POINTER :: matrix LOGICAL :: fast CALL c_f_pointer(c_matrix, matrix) IF (PRESENT(c_fast)) THEN fast = c_fast CALL dbcsr_distribute(matrix, fast) ELSE CALL dbcsr_distribute(matrix) END IF END SUBROUTINE SUBROUTINE c_dbcsr_sum_replicated(c_matrix) & BIND(C, name="c_dbcsr_sum_replicated") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_sum_replicated(matrix) END SUBROUTINE !PUBLIC :: dbcsr_norm_frobenius !PUBLIC :: dbcsr_norm_maxabsnorm !PUBLIC :: dbcsr_norm_column !PUBLIC :: dbcsr_hadamard_product !PUBLIC :: dbcsr_func_artanh !PUBLIC :: dbcsr_func_dtanh !PUBLIC :: dbcsr_func_inverse !PUBLIC :: dbcsr_func_tanh !PUBLIC :: dbcsr_print !PUBLIC :: dbcsr_print_block_sum !PUBLIC :: dbcsr_checksum !PUBLIC :: dbcsr_maxabs ! VECTOR? PUBLIC :: dbcsr_norm !PUBLIC :: dbcsr_gershgorin_norm !PUBLIC :: dbcsr_frobenius_norm !PUBLIC :: dbcsr_init_random !PUBLIC :: dbcsr_function_of_elements !PUBLIC :: dbcsr_triu !-----------------------------------------! ! high level matrix functions ! !-----------------------------------------! SUBROUTINE c_dbcsr_hadamard_product(c_matrix_a, c_matrix_b, c_matrix_c, c_b_assume_value) & BIND(C, name="c_dbcsr_hadamard_product") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_a, c_matrix_b, c_matrix_c REAL(kind=c_double), INTENT(IN), OPTIONAL :: c_b_assume_value TYPE(dbcsr_type), POINTER :: matrix_a, matrix_b, matrix_c CALL c_f_pointer(c_matrix_a, matrix_a) CALL c_f_pointer(c_matrix_b, matrix_b) CALL c_f_pointer(c_matrix_c, matrix_c) CALL dbcsr_hadamard_product(matrix_a, matrix_b, matrix_c, c_b_assume_value) END SUBROUTINE SUBROUTINE c_dbcsr_print(c_matrix) bind(C, name="c_dbcsr_print") TYPE(c_ptr), INTENT(in), value :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_print(matrix) ! Fortran and C may use different buffers for I/O, make sure we flush before returning: flush (default_output_unit) END SUBROUTINE SUBROUTINE c_dbcsr_print_block_sum(c_matrix, c_unit_nr) & BIND(C, name="c_dbcsr_print_block_sum") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_unit_nr TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_print_block_sum(matrix, c_unit_nr) FLUSH (default_output_unit) END SUBROUTINE FUNCTION c_dbcsr_checksum(c_matrix, c_local, c_pos) RESULT(c_checksum) & BIND(C, name="c_dbcsr_checksum") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_local, c_pos TYPE(dbcsr_type), POINTER :: matrix LOGICAL, POINTER :: local, pos REAL(kind=c_double) :: c_checksum CALL c_f_pointer(c_matrix, matrix) #:set vars = ['local','pos'] #:for var in vars NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor c_checksum = dbcsr_checksum(matrix, local, pos) #:for var in vars IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor END FUNCTION FUNCTION c_dbcsr_maxabs(c_matrix) RESULT(c_norm) & BIND(C, name="c_dbcsr_maxabs") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix REAL(kind=c_double) :: c_norm CALL c_f_pointer(c_matrix, matrix) c_norm = dbcsr_maxabs(matrix) END FUNCTION FUNCTION c_dbcsr_gershgorin_norm(c_matrix) RESULT(c_norm) & BIND(C, name="c_dbcsr_gershgorin_norm") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix REAL(kind=c_double) :: c_norm CALL c_f_pointer(c_matrix, matrix) c_norm = dbcsr_gershgorin_norm(matrix) END FUNCTION FUNCTION c_dbcsr_frobenius_norm(c_matrix, c_local) RESULT(c_norm) & BIND(C, name="c_dbcsr_frobenius_norm") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_local TYPE(dbcsr_type), POINTER :: matrix LOGICAL :: local REAL(kind=c_double) :: c_norm CALL c_f_pointer(c_matrix, matrix) IF (PRESENT(c_local)) THEN local = c_local c_norm = dbcsr_frobenius_norm(matrix, local) ELSE c_norm = dbcsr_frobenius_norm(matrix) END IF END FUNCTION SUBROUTINE c_dbcsr_norm_scalar(c_matrix, c_which_norm, c_norm_scalar) & BIND(C, name="c_dbcsr_norm_scalar") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_which_norm REAL(kind=c_double), INTENT(OUT) :: c_norm_scalar TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_norm(matrix, c_which_norm, c_norm_scalar) END SUBROUTINE SUBROUTINE c_dbcsr_triu(c_matrix) BIND(C, name="c_dbcsr_triu") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_triu(matrix) END SUBROUTINE SUBROUTINE c_dbcsr_init_random(c_matrix, c_keep_sparsity) & BIND(C, name="c_dbcsr_init_random") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_keep_sparsity TYPE(dbcsr_type), POINTER :: matrix LOGICAL :: keep_sparsity CALL c_f_pointer(c_matrix, matrix) IF (PRESENT(c_keep_sparsity)) THEN keep_sparsity = c_keep_sparsity CALL dbcsr_init_random(matrix, keep_sparsity) ELSE CALL dbcsr_init_random(matrix) END IF END SUBROUTINE SUBROUTINE c_dbcsr_function_of_elements(c_matrix, c_func, c_a0, c_a1, c_a2) & BIND(C, name="c_dbcsr_function_of_elements") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_func REAL(kind=c_double), INTENT(IN), OPTIONAL :: c_a0, c_a1, c_a2 TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_function_of_elements(matrix, c_func, c_a0, c_a1, c_a2) END SUBROUTINE ! ---------------------------------------------------- ! ! getters / setters ! ! ---------------------------------------------------- ! ! getters / setters !!PUBLIC :: dbcsr_get_info !!PUBLIC :: dbcsr_distribution_get !!PUBLIC :: dbcsr_setname !!PUBLIC :: dbcsr_get_matrix_type !!PUBLIC :: dbcsr_get_occupation !!PUBLIC :: dbcsr_nblkrows_total !!PUBLIC :: dbcsr_nblkcols_total ! ADDED LOCAL TOO !!PUBLIC :: dbcsr_get_num_blocks !!PUBLIC :: dbcsr_get_data_size !!PUBLIC :: dbcsr_has_symmetry !!PUBLIC :: dbcsr_nfullrows_total !!PUBLIC :: dbcsr_nfullcols_total !!PUBLIC :: dbcsr_get_stored_coordinates !!PUBLIC :: dbcsr_valid_index !!PUBLIC :: dbcsr_get_data_type FUNCTION c_dbcsr_nblkrows_total(c_matrix) RESULT(c_nblkrows_tot) & BIND(C, name="c_dbcsr_nblkrows_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nblkrows_tot CALL c_f_pointer(c_matrix, matrix) c_nblkrows_tot = dbcsr_nblkrows_total(matrix) END FUNCTION FUNCTION c_dbcsr_nblkcols_total(c_matrix) RESULT(c_nblkcols_tot) & BIND(C, name="c_dbcsr_nblkcols_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nblkcols_tot CALL c_f_pointer(c_matrix, matrix) c_nblkcols_tot = dbcsr_nblkcols_total(matrix) END FUNCTION FUNCTION c_dbcsr_nblkrows_local(c_matrix) RESULT(c_nblkrows_loc) & BIND(C, name="c_dbcsr_nblkrows_local") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nblkrows_loc CALL c_f_pointer(c_matrix, matrix) c_nblkrows_loc = dbcsr_nblkrows_local(matrix) END FUNCTION FUNCTION c_dbcsr_nblkcols_local(c_matrix) RESULT(c_nblkcols_loc) & BIND(C, name="c_dbcsr_nblkcols_local") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nblkcols_loc CALL c_f_pointer(c_matrix, matrix) c_nblkcols_loc = dbcsr_nblkcols_local(matrix) END FUNCTION SUBROUTINE c_dbcsr_get_info(c_matrix, c_nblkrows_total, c_nblkcols_total, & c_nfullrows_total, c_nfullcols_total, & c_nblkrows_local, c_nblkcols_local, & c_nfullrows_local, c_nfullcols_local, & c_my_prow, c_my_pcol, & c_local_rows, c_local_cols, c_proc_row_dist, c_proc_col_dist, & c_row_blk_size, c_col_blk_size, c_row_blk_offset, c_col_blk_offset, & c_distribution, c_name, c_matrix_type, c_data_type, & c_group) BIND(C, name="c_dbcsr_get_info") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_nblkrows_total, c_nblkcols_total, c_nfullrows_total, & c_nfullcols_total, c_nblkrows_local, c_nblkcols_local, c_nfullrows_local, & c_nfullcols_local, c_my_prow, c_my_pcol TYPE(c_ptr), INTENT(IN), VALUE :: c_local_rows, c_local_cols, c_proc_row_dist, & c_proc_col_dist, c_row_blk_size, c_col_blk_size, & c_row_blk_offset, c_col_blk_offset TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_distribution TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_name CHARACTER(kind=c_char), INTENT(OUT), OPTIONAL :: c_matrix_type INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_data_type, c_group TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int), DIMENSION(:), POINTER :: f_local_rows, f_local_cols, f_proc_row_dist, & f_proc_col_dist, & f_row_blk_size, f_col_blk_size, & f_row_blk_offset, f_col_blk_offset ! copies for the following arrays INTEGER(kind=c_int), DIMENSION(:), POINTER :: local_rows, local_cols, proc_row_dist, & proc_col_dist, & row_blk_size, col_blk_size, & row_blk_offset, col_blk_offset TYPE(dbcsr_distribution_type), POINTER :: distribution CHARACTER(kind=c_char, len=:), POINTER :: name CALL c_f_pointer(c_matrix, matrix) ! Because the pointers passed are always null at the beginning, we cannot just pass them in this case ! we use if/else branches, but reduce their number by grouping some variables together ! and splitting the function into several calls #:set optvars = [['local_rows', 'local_cols'], & ['proc_row_dist', 'proc_col_dist'], & ['row_blk_size', 'col_blk_size'], & ['row_blk_offset', 'col_blk_offset']] #:set optgroups = [] ${gen_vargroups(optvars,optgroups)}$ #:set vars = ['local_rows', 'local_cols',& 'proc_row_dist', 'proc_col_dist',& 'row_blk_size', 'col_blk_size',& 'row_blk_offset', 'col_blk_offset'] ! This will generate 16 branches #:for i in range(len(optgroups)) ${print_groupif(optgroups,optvars,i,'C_ASSOCIATED','c_')}$ CALL dbcsr_get_info(matrix, c_nblkrows_total, c_nblkcols_total, & c_nfullrows_total, c_nfullcols_total, & c_nblkrows_local, c_nblkcols_local, & c_nfullrows_local, c_nfullcols_local, & c_my_prow, c_my_pcol & ${print_group(optgroups[i])}$, & matrix_type=c_matrix_type, data_type=c_data_type, & group=c_group) #:endfor $:"ENDIF" ! now take care of name and dist IF (PRESENT(c_name)) THEN ALLOCATE (CHARACTER(len=default_string_length) :: name) CALL dbcsr_get_info(matrix, name=name) name = TRIM(name)//char(0) c_name = c_loc(name) END IF IF (PRESENT(c_distribution)) THEN ALLOCATE (distribution) CALL dbcsr_get_info(matrix, distribution=distribution) c_distribution = c_loc(distribution) END IF #:set vars = ['local_rows', 'local_cols', 'proc_row_dist', 'proc_col_dist', & 'row_blk_size', 'col_blk_size', 'row_blk_offset', 'col_blk_offset'] #:for var in vars IF (C_ASSOCIATED(c_${var}$)) THEN CALL c_f_pointer(c_${var}$, f_${var}$, SHAPE(${var}$)) #:if var in ['local_rows', 'local_cols', 'row_blk_offset', 'col_blk_offset'] f_${var}$ = ${var}$-1 #:else f_${var}$ = ${var}$ #:endif NULLIFY (${var}$) END IF #:endfor END SUBROUTINE #:set infovars = ['local_rows', 'local_cols', 'proc_row_dist', 'proc_col_dist', & 'row_blk_size', 'col_blk_size', 'row_blk_offset', 'col_blk_offset'] #:for var in infovars SUBROUTINE c_dbcsr_get_${var}$ (c_matrix, c_${var}$, c_size) BIND(C, name="c_dbcsr_get_${var}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(IN), VALUE :: c_size INTEGER(kind=c_int), INTENT(INOUT), DIMENSION(c_size) :: c_${var}$ TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int), DIMENSION(:), POINTER :: ${var}$ INTEGER :: i CALL c_f_pointer(c_matrix, matrix) NULLIFY (${var}$) CALL dbcsr_get_info(matrix=matrix, ${var}$=${var}$) #:if var in ['local_rows', 'local_cols', 'row_blk_offset', 'col_blk_offset'] DO i = 1, c_size c_${var}$ (i) = ${var}$ (i) - 1 END DO #:else DO i = 1, c_size c_${var}$ (i) = ${var}$ (i) END DO #:endif NULLIFY (${var}$) END SUBROUTINE #:endfor ! name, group SUBROUTINE c_dbcsr_get_name(c_matrix, c_name) BIND(C, name="c_dbcsr_get_name") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(c_ptr), INTENT(OUT) :: c_name TYPE(dbcsr_type), POINTER :: matrix CHARACTER(kind=c_char, len=:), POINTER :: name CALL c_f_pointer(c_matrix, matrix) NULLIFY (name) ALLOCATE (CHARACTER(len=default_string_length) :: name) CALL dbcsr_get_info(matrix=matrix, name=name) name = TRIM(name)//char(0) c_name = c_loc(name) END SUBROUTINE SUBROUTINE c_dbcsr_get_group(c_matrix, c_group) BIND(C, name="c_dbcsr_get_group_aux") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix INTEGER(kind=c_int), INTENT(OUT) :: c_group TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_info(matrix=matrix, group=c_group) END SUBROUTINE SUBROUTINE c_dbcsr_get_distribution(c_matrix, c_dist) & BIND(C, name="c_dbcsr_get_distribution") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(c_ptr), INTENT(OUT) :: c_dist TYPE(dbcsr_type), POINTER :: matrix TYPE(dbcsr_distribution_type), POINTER :: dist ALLOCATE (dist) CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_info(matrix=matrix, distribution=dist) c_dist = c_loc(dist) END SUBROUTINE SUBROUTINE c_dbcsr_distribution_get(c_dist, c_row_dist, c_col_dist, & c_nrows, c_ncols, c_has_threads, & c_group, c_mynode, c_numnodes, c_nprows, & c_npcols, c_myprow, c_mypcol, c_pgrid, & c_subgroups_defined, c_prow_group, c_pcol_group) & BIND(C, name="c_dbcsr_distribution_get_aux") TYPE(c_ptr), INTENT(IN), VALUE :: c_dist TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_row_dist, c_col_dist INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_nrows, c_ncols LOGICAL(kind=c_bool), INTENT(OUT), OPTIONAL :: c_has_threads INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_group, c_mynode, c_numnodes, c_nprows, c_npcols, & c_myprow, c_mypcol TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_pgrid LOGICAL(kind=c_bool), INTENT(OUT), OPTIONAL :: c_subgroups_defined INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_prow_group, c_pcol_group TYPE(dbcsr_distribution_type), POINTER :: dist INTEGER, DIMENSION(:), POINTER :: row_dist, col_dist LOGICAL, POINTER :: has_threads INTEGER, DIMENSION(:, :), POINTER :: pgrid LOGICAL, POINTER :: subgroups_defined CALL c_f_pointer(c_dist, dist) #:set bools = ['has_threads', 'subgroups_defined'] #:for var in bools NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) END IF #:endfor #:set optvars = [['row_dist'], ['col_dist'], ['pgrid']] #:set optgroups = [] ${gen_vargroups(optvars,optgroups)}$ #:for i in range(len(optgroups)) ${print_groupif(optgroups,optvars,i,'PRESENT','c_')}$ CALL dbcsr_distribution_get(dist=dist, nrows=c_nrows, ncols=c_ncols, & has_threads=has_threads, & group=c_group, mynode=c_mynode, numnodes=c_numnodes, & nprows=c_nprows, npcols=c_npcols, myprow=c_myprow, mypcol=c_mypcol, & subgroups_defined=subgroups_defined, & prow_group=c_prow_group, pcol_group=c_pcol_group & ${print_group(optgroups[i])}$) #:endfor $:"ENDIF" #:for var in bools IF (PRESENT(c_${var}$)) THEN c_${var}$ = ${var}$ DEALLOCATE (${var}$) END IF #:endfor #:set list = ['row_dist', 'col_dist', 'pgrid'] #:for var in list IF (PRESENT(c_${var}$)) THEN c_${var}$ = c_loc(${var}$) END IF #:endfor END SUBROUTINE SUBROUTINE c_dbcsr_get_stored_coordinates(c_matrix, row, col, processor) & bind(C, name="c_dbcsr_get_stored_coordinates") TYPE(c_ptr), INTENT(in), value :: c_matrix INTEGER(kind=c_int), INTENT(in), value :: row, col INTEGER(kind=c_int), INTENT(out) :: processor TYPE(dbcsr_type), POINTER :: matrix CALL c_f_pointer(c_matrix, matrix) CALL dbcsr_get_stored_coordinates(matrix, row + 1, col + 1, processor) END SUBROUTINE SUBROUTINE c_dbcsr_setname(c_matrix, c_newname) & BIND(C, name="c_dbcsr_setname") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix, c_newname TYPE(dbcsr_type), POINTER :: matrix CHARACTER(:, kind=c_char), ALLOCATABLE :: newname CALL c_f_pointer(c_matrix, matrix) CALL c_f_string(c_newname, newname) CALL dbcsr_setname(matrix, newname) END SUBROUTINE FUNCTION c_dbcsr_get_matrix_type(c_matrix) RESULT(c_matrix_type) & BIND(C, name="c_dbcsr_get_matrix_type") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix CHARACTER(kind=c_char) :: c_matrix_type CALL c_f_pointer(c_matrix, matrix) c_matrix_type = dbcsr_get_matrix_type(matrix) END FUNCTION FUNCTION c_dbcsr_get_occupation(c_matrix) RESULT(c_occupation) & BIND(C, name="c_dbcsr_get_occupation") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix REAL(KIND=c_double) :: c_occupation CALL c_f_pointer(c_matrix, matrix) c_occupation = dbcsr_get_occupation(matrix) END FUNCTION FUNCTION c_dbcsr_get_num_blocks(c_matrix) RESULT(c_num_blocks) & BIND(C, name="c_dbcsr_get_num_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_num_blocks CALL c_f_pointer(c_matrix, matrix) c_num_blocks = dbcsr_get_num_blocks(matrix) END FUNCTION FUNCTION c_dbcsr_get_data_size(c_matrix) RESULT(c_data_size) & BIND(C, name="c_dbcsr_get_data_size") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_data_size CALL c_f_pointer(c_matrix, matrix) c_data_size = dbcsr_get_data_size(matrix) END FUNCTION FUNCTION c_dbcsr_has_symmetry(c_matrix) RESULT(c_has_symmetry) & BIND(C, name="c_dbcsr_has_symmetry") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix LOGICAL(kind=c_bool) :: c_has_symmetry CALL c_f_pointer(c_matrix, matrix) c_has_symmetry = dbcsr_has_symmetry(matrix) END FUNCTION FUNCTION c_dbcsr_nfullrows_total(c_matrix) RESULT(c_nfullrows_total) & BIND(C, name="c_dbcsr_nfullrows_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nfullrows_total CALL c_f_pointer(c_matrix, matrix) c_nfullrows_total = dbcsr_nfullrows_total(matrix) END FUNCTION FUNCTION c_dbcsr_nfullcols_total(c_matrix) RESULT(c_nfullcols_total) & BIND(C, name="c_dbcsr_nfullcols_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_nfullcols_total CALL c_f_pointer(c_matrix, matrix) c_nfullcols_total = dbcsr_nfullcols_total(matrix) END FUNCTION FUNCTION c_dbcsr_valid_index(c_matrix) RESULT(c_valid_index) & BIND(C, name="c_dbcsr_valid_index") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix LOGICAL(kind=c_bool) :: c_valid_index CALL c_f_pointer(c_matrix, matrix) c_valid_index = dbcsr_valid_index(matrix) END FUNCTION FUNCTION c_dbcsr_get_data_type(c_matrix) RESULT(c_data_type) & BIND(C, name="c_dbcsr_get_data_type") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix TYPE(dbcsr_type), POINTER :: matrix INTEGER(kind=c_int) :: c_data_type CALL c_f_pointer(c_matrix, matrix) c_data_type = dbcsr_get_data_type(matrix) END FUNCTION ! ---------------------------------------- ! ! other ! ! ---------------------------------------- ! SUBROUTINE c_dbcsr_binary_write(c_matrix, c_filepath) & BIND(C, name="c_dbcsr_binary_write") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix, c_filepath TYPE(dbcsr_type), POINTER :: matrix CHARACTER(:, kind=c_char), ALLOCATABLE :: filepath CALL c_f_pointer(c_matrix, matrix) CALL c_f_string(c_filepath, filepath) CALL dbcsr_binary_write(matrix, filepath) END SUBROUTINE SUBROUTINE c_dbcsr_binary_read(c_filepath, c_distribution, c_matrix_new) & BIND(C, name="c_dbcsr_binary_read") TYPE(c_ptr), INTENT(IN), VALUE :: c_filepath, c_distribution TYPE(c_ptr), INTENT(INOUT) :: c_matrix_new CHARACTER(:, kind=c_char), ALLOCATABLE :: filepath TYPE(dbcsr_distribution_type), POINTER :: distribution TYPE(dbcsr_type), POINTER :: matrix_new CALL c_f_string(c_filepath, filepath) CALL c_f_pointer(c_distribution, distribution) ALLOCATE (matrix_new) CALL dbcsr_binary_read(filepath, distribution, matrix_new) c_matrix_new = c_loc(matrix_new) END SUBROUTINE SUBROUTINE c_free_string(c_string) BIND(C, name="c_free_string") TYPE(c_ptr), INTENT(INOUT) :: c_string CHARACTER(:, kind=c_char), POINTER :: string CALL c_f_pointer(c_string, string) DEALLOCATE (string) c_string = c_null_ptr END SUBROUTINE c_free_string END MODULE dbcsr-2.8.0/src/dist/000077500000000000000000000000001472627742600143715ustar00rootroot00000000000000dbcsr-2.8.0/src/dist/PACKAGE000066400000000000000000000002361472627742600153500ustar00rootroot00000000000000{ "description": "DBCSR data distribution and message passing", "archive": "libdbcsr", "requires": ["../mpi", "../data", "../base", "../core", "../utils"], } dbcsr-2.8.0/src/dist/dbcsr_dist_methods.F000066400000000000000000000657651472627742600203660ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_dist_methods !! Routines related to DBCSR distributions USE dbcsr_array_types, ONLY: array_data, & array_i1d_obj, & array_new, & array_nullify, & array_release, & array_size USE dbcsr_config, ONLY: dbcsr_cfg USE dbcsr_kinds, ONLY: dp, & sp USE dbcsr_methods, ONLY: dbcsr_distribution_release USE dbcsr_min_heap, ONLY: dbcsr_heap_fill, & dbcsr_heap_get_first, & dbcsr_heap_new, & dbcsr_heap_release, & dbcsr_heap_reset_first, & dbcsr_heap_type USE dbcsr_mpiwrap, ONLY: mp_comm_type USE dbcsr_mp_methods, ONLY: dbcsr_mp_hold, & dbcsr_mp_mypcol, & dbcsr_mp_myprow, & dbcsr_mp_npcols, & dbcsr_mp_nprows, & dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_toollib, ONLY: lcm, & sort USE dbcsr_types, ONLY: dbcsr_distribution_obj, & dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_num_threads, omp_in_parallel IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_dist_methods' PUBLIC :: dbcsr_distribution_new, dbcsr_distribution_hold, & dbcsr_distribution_release, & dbcsr_distribution_mp, dbcsr_distribution_processor, & dbcsr_distribution_nrows, dbcsr_distribution_ncols, & dbcsr_distribution_row_dist, dbcsr_distribution_col_dist, & dbcsr_distribution_max_row_dist, dbcsr_distribution_max_col_dist, & dbcsr_distribution_nlocal_rows, dbcsr_distribution_nlocal_cols, & dbcsr_distribution_local_rows, dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows_obj, dbcsr_distribution_local_cols_obj, & dbcsr_distribution_thread_dist, dbcsr_distribution_has_threads, & dbcsr_distribution_make_threads, dbcsr_distribution_no_threads, & dbcsr_distribution_num_threads, & dbcsr_distribution_get_num_images_1d, dbcsr_distribution_get INTERFACE dbcsr_distribution_new MODULE PROCEDURE dbcsr_distribution_new_template MODULE PROCEDURE dbcsr_distribution_new_obj MODULE PROCEDURE dbcsr_distribution_new_low END INTERFACE dbcsr_distribution_new CONTAINS SUBROUTINE dbcsr_distribution_new_template(dist, template, group, pgrid, row_dist, col_dist, & reuse_arrays) !! Creates new distribution from a template distribution TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dist !! distribution TYPE(dbcsr_distribution_obj), INTENT(IN), & OPTIONAL :: template TYPE(mp_comm_type), INTENT(IN), OPTIONAL :: group INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: pgrid INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist, col_dist LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays TYPE(dbcsr_mp_obj) :: mp_env IF (PRESENT(pgrid) .AND. .NOT. PRESENT(group)) & DBCSR_ABORT("pgrid can only be supplied together with group") IF (PRESENT(template)) THEN mp_env = template%d%mp_env IF (PRESENT(group)) & DBCSR_ABORT("dbcsr_distribution_new called with template and group") IF (PRESENT(pgrid)) & DBCSR_ABORT("dbcsr_distribution_new called with template and pgrid") ELSE IF (PRESENT(group)) THEN CALL dbcsr_mp_new(mp_env, group, pgrid) ELSE DBCSR_ABORT("dbcsr_distribution_new: neither template nor group supplied") END IF CALL dbcsr_distribution_new_low(dist, mp_env, & row_dist_block=row_dist, & col_dist_block=col_dist, & reuse_arrays=reuse_arrays) IF (.NOT. PRESENT(template)) & CALL dbcsr_mp_release(mp_env) END SUBROUTINE dbcsr_distribution_new_template SUBROUTINE dbcsr_distribution_new_obj(dist, mp_env, row_dist_block, col_dist_block, & local_rows, local_cols) !! Creates new distribution !! Workaround for CCE compilation TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dist !! distribution TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env !! multiprocessing environment TYPE(array_i1d_obj), INTENT(IN) :: row_dist_block, col_dist_block TYPE(array_i1d_obj), INTENT(IN), OPTIONAL :: local_rows, local_cols INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cont_row_dist, cont_col_dist, & cont_local_rows, cont_local_cols cont_row_dist => array_data(row_dist_block) cont_col_dist => array_data(col_dist_block) IF (PRESENT(local_rows) .AND. PRESENT(local_cols)) THEN cont_local_rows => array_data(local_rows) cont_local_cols => array_data(local_cols) CALL dbcsr_distribution_new(dist, mp_env, cont_row_dist, cont_col_dist, & cont_local_rows, cont_local_cols) ELSE CALL dbcsr_distribution_new(dist, mp_env, cont_row_dist, cont_col_dist) END IF END SUBROUTINE dbcsr_distribution_new_obj SUBROUTINE dbcsr_distribution_new_low(dist, mp_env, row_dist_block, col_dist_block, & local_rows, local_cols, & reuse_arrays) !! Creates new distribution TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dist !! distribution TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env !! multiprocessing environment INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist_block, col_dist_block INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL, & POINTER, CONTIGUOUS :: local_rows, local_cols LOGICAL, OPTIONAL :: reuse_arrays CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_distribution_new' INTEGER :: handle, i, lcmv, mypcoor, npcols, & nprows, seq INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_tmp, row_dist_tmp ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) nprows = dbcsr_mp_nprows(mp_env) npcols = dbcsr_mp_npcols(mp_env) lcmv = lcm(nprows, npcols) ALLOCATE (dist%d) dist%d%refcount = 1 row_dist_tmp => row_dist_block col_dist_tmp => col_dist_block CALL array_new(dist%d%row_dist_block, row_dist_tmp, gift=reuse_arrays) CALL array_new(dist%d%col_dist_block, col_dist_tmp, gift=reuse_arrays) dist%d%mp_env = mp_env CALL dbcsr_mp_hold(dist%d%mp_env) ! Verify given process row distribution. dist%d%max_row_dist = MAXVAL(row_dist_block) IF (dist%d%max_row_dist .GE. nprows) & DBCSR_ABORT("A process row is too big for process grid") ! Verify given process column distribution. dist%d%max_col_dist = MAXVAL(col_dist_block) IF (dist%d%max_col_dist .GE. npcols) & DBCSR_ABORT("A process column is too big for process grid") IF (PRESENT(local_rows)) THEN CALL array_new(dist%d%local_rows, local_rows, gift=reuse_arrays) ELSE mypcoor = dbcsr_mp_myprow(mp_env) i = COUNT(row_dist_block .EQ. mypcoor) ALLOCATE (row_dist_tmp(i)) seq = 1 DO i = 1, SIZE(row_dist_block) IF (row_dist_block(i) .EQ. mypcoor) THEN row_dist_tmp(seq) = i seq = seq + 1 END IF END DO CALL array_new(dist%d%local_rows, row_dist_tmp, gift=.TRUE.) END IF IF (PRESENT(local_cols)) THEN CALL array_new(dist%d%local_cols, local_cols, gift=reuse_arrays) ELSE mypcoor = dbcsr_mp_mypcol(mp_env) i = COUNT(col_dist_block .EQ. mypcoor) ALLOCATE (col_dist_tmp(i)) seq = 1 DO i = 1, SIZE(col_dist_block) IF (col_dist_block(i) .EQ. mypcoor) THEN col_dist_tmp(seq) = i seq = seq + 1 END IF END DO CALL array_new(dist%d%local_cols, col_dist_tmp, gift=.TRUE.) END IF dist%d%num_threads = 1 !$ dist%d%num_threads = OMP_GET_MAX_THREADS() dist%d%has_thread_dist = .FALSE. CALL array_nullify(dist%d%thread_dist) CALL array_nullify(dist%d%row_map) CALL array_nullify(dist%d%col_map) NULLIFY (dist%d%other_l_rows) NULLIFY (dist%d%other_l_cols) dist%d%has_other_l_rows = .FALSE. dist%d%has_other_l_cols = .FALSE. CALL array_nullify(dist%d%global_row_map) CALL array_nullify(dist%d%global_col_map) dist%d%has_global_row_map = .FALSE. dist%d%has_global_col_map = .FALSE. CALL timestop(handle) END SUBROUTINE dbcsr_distribution_new_low SUBROUTINE dbcsr_distribution_get(dist, row_dist, col_dist, & !! Get distribution parameters nrows, ncols, has_threads, & group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, & subgroups_defined, prow_group, pcol_group) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, DIMENSION(:), OPTIONAL, POINTER :: row_dist, col_dist INTEGER, INTENT(OUT), OPTIONAL :: nrows, ncols LOGICAL, INTENT(OUT), OPTIONAL :: has_threads TYPE(mp_comm_type), INTENT(OUT), OPTIONAL :: group INTEGER, INTENT(OUT), OPTIONAL :: mynode, numnodes, nprows, npcols, & myprow, mypcol INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: pgrid LOGICAL, INTENT(OUT), OPTIONAL :: subgroups_defined TYPE(mp_comm_type), INTENT(OUT), OPTIONAL :: prow_group, pcol_group IF (PRESENT(row_dist)) row_dist => array_data(dist%d%row_dist_block) IF (PRESENT(col_dist)) col_dist => array_data(dist%d%col_dist_block) IF (PRESENT(nrows)) nrows = array_size(dist%d%row_dist_block) IF (PRESENT(ncols)) ncols = array_size(dist%d%col_dist_block) IF (PRESENT(has_threads)) has_threads = dist%d%has_thread_dist IF (PRESENT(group)) group = dist%d%mp_env%mp%mp_group IF (PRESENT(mynode)) mynode = dist%d%mp_env%mp%mynode IF (PRESENT(numnodes)) numnodes = dist%d%mp_env%mp%numnodes IF (PRESENT(nprows)) nprows = SIZE(dist%d%mp_env%mp%pgrid, 1) IF (PRESENT(npcols)) npcols = SIZE(dist%d%mp_env%mp%pgrid, 2) IF (PRESENT(myprow)) myprow = dist%d%mp_env%mp%myprow IF (PRESENT(mypcol)) mypcol = dist%d%mp_env%mp%mypcol IF (PRESENT(prow_group)) prow_group = dist%d%mp_env%mp%prow_group IF (PRESENT(pcol_group)) pcol_group = dist%d%mp_env%mp%pcol_group IF (PRESENT(pgrid)) pgrid => dist%d%mp_env%mp%pgrid IF (PRESENT(subgroups_defined)) subgroups_defined = dist%d%mp_env%mp%subgroups_defined END SUBROUTINE dbcsr_distribution_get SUBROUTINE dbcsr_distribution_hold(dist) !! Marks another use of the distribution TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist ! --------------------------------------------------------------------------- !$OMP ATOMIC dist%d%refcount = dist%d%refcount + 1 END SUBROUTINE dbcsr_distribution_hold FUNCTION dbcsr_distribution_mp(dist) RESULT(mp_env) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist TYPE(dbcsr_mp_obj) :: mp_env ! --------------------------------------------------------------------------- mp_env = dist%d%mp_env END FUNCTION dbcsr_distribution_mp PURE FUNCTION dbcsr_distribution_nrows(dist) RESULT(nrows) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: nrows nrows = array_size(dist%d%row_dist_block) END FUNCTION dbcsr_distribution_nrows PURE FUNCTION dbcsr_distribution_ncols(dist) RESULT(ncols) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: ncols ncols = array_size(dist%d%col_dist_block) END FUNCTION dbcsr_distribution_ncols FUNCTION dbcsr_distribution_row_dist(dist) RESULT(row_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_dist ! --------------------------------------------------------------------------- row_dist => array_data(dist%d%row_dist_block) END FUNCTION dbcsr_distribution_row_dist FUNCTION dbcsr_distribution_col_dist(dist) RESULT(col_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist ! --------------------------------------------------------------------------- col_dist => array_data(dist%d%col_dist_block) END FUNCTION dbcsr_distribution_col_dist FUNCTION dbcsr_distribution_max_row_dist(dist) RESULT(max_row_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: max_row_dist ! --------------------------------------------------------------------------- max_row_dist = dist%d%max_row_dist END FUNCTION dbcsr_distribution_max_row_dist FUNCTION dbcsr_distribution_max_col_dist(dist) RESULT(max_col_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: max_col_dist ! --------------------------------------------------------------------------- max_col_dist = dist%d%max_col_dist END FUNCTION dbcsr_distribution_max_col_dist PURE FUNCTION dbcsr_distribution_nlocal_rows(dist) RESULT(nlocalrows) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: nlocalrows nlocalrows = array_size(dist%d%local_rows) END FUNCTION dbcsr_distribution_nlocal_rows PURE FUNCTION dbcsr_distribution_nlocal_cols(dist) RESULT(nlocalcols) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: nlocalcols nlocalcols = array_size(dist%d%local_cols) END FUNCTION dbcsr_distribution_nlocal_cols FUNCTION dbcsr_distribution_local_rows(dist) RESULT(local_rows) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: local_rows local_rows => array_data(dist%d%local_rows) END FUNCTION dbcsr_distribution_local_rows FUNCTION dbcsr_distribution_local_rows_obj(dist) RESULT(local_rows) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist TYPE(array_i1d_obj) :: local_rows local_rows = dist%d%local_rows END FUNCTION dbcsr_distribution_local_rows_obj FUNCTION dbcsr_distribution_local_cols(dist) RESULT(local_cols) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: local_cols local_cols => array_data(dist%d%local_cols) END FUNCTION dbcsr_distribution_local_cols FUNCTION dbcsr_distribution_local_cols_obj(dist) RESULT(local_cols) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist TYPE(array_i1d_obj) :: local_cols local_cols = dist%d%local_cols END FUNCTION dbcsr_distribution_local_cols_obj ! PURE FUNCTION dbcsr_distribution_processor(dist, row, col) & RESULT(processor) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER, INTENT(IN) :: row, col INTEGER :: processor INTEGER :: c, r IF (ASSOCIATED(dist%d%row_map%low)) THEN ! instead of array_exists r = dist%d%row_map%low%data(row) ELSE r = row END IF IF (ASSOCIATED(dist%d%col_map%low)) THEN ! instead of array_exists c = dist%d%col_map%low%data(col) ELSE c = col END IF processor = dist%d%mp_env%mp%pgrid(dist%d%row_dist_block%low%data(r), & dist%d%col_dist_block%low%data(c)) END FUNCTION dbcsr_distribution_processor FUNCTION dbcsr_distribution_thread_dist(dist) RESULT(thread_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist TYPE(array_i1d_obj) :: thread_dist ! --------------------------------------------------------------------------- thread_dist = dist%d%thread_dist END FUNCTION dbcsr_distribution_thread_dist PURE FUNCTION dbcsr_distribution_has_threads(dist) RESULT(has_thread_dist) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist LOGICAL :: has_thread_dist ! --------------------------------------------------------------------------- has_thread_dist = dist%d%has_thread_dist END FUNCTION dbcsr_distribution_has_threads PURE FUNCTION dbcsr_distribution_num_threads(dist) RESULT(num_threads) TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist INTEGER :: num_threads ! --------------------------------------------------------------------------- num_threads = dist%d%num_threads END FUNCTION dbcsr_distribution_num_threads FUNCTION dbcsr_distribution_get_num_images_1d(matrix_dense_size_1d, nblocks, & nprows, npcols) RESULT(num_images_1d) !! Count number of images in the product matrix INTEGER, INTENT(IN) :: matrix_dense_size_1d, nblocks, nprows, & npcols !! 1D size of the (equivalent) dense matrix !! Number of row processors !! Number of column processors INTEGER :: num_images_1d !! Number of images INTEGER :: lcmv lcmv = lcm(nprows, npcols) num_images_1d = lcmv IF (dbcsr_cfg%num_mult_images%val .GT. 1) THEN num_images_1d = num_images_1d*dbcsr_cfg%num_mult_images%val RETURN END IF IF (matrix_dense_size_1d .EQ. 0) RETURN ! IF (dbcsr_cfg%avg_elements_images%val .GT. 0) THEN num_images_1d = num_images_1d* & CEILING((REAL(matrix_dense_size_1d, KIND=dp)/num_images_1d)/ & SQRT(REAL(dbcsr_cfg%avg_elements_images%val, KIND=dp))) END IF ! limiting # clusters to be close to # atoms IF (num_images_1d .GT. nblocks .AND. nblocks .GT. 0) THEN num_images_1d = CEILING(REAL(nblocks, KIND=dp)/lcmv)*lcmv END IF END FUNCTION dbcsr_distribution_get_num_images_1d SUBROUTINE dbcsr_distribution_make_threads(dist, row_sizes) !! Creates a distribution for threads TYPE(dbcsr_distribution_obj), INTENT(INOUT), & TARGET :: dist !! Add thread distribution to this distribution INTEGER, DIMENSION(:), INTENT(IN), CONTIGUOUS, OPTIONAL :: row_sizes !! row block sizes TYPE(dbcsr_distribution_obj), POINTER :: dist_p ! --------------------------------------------------------------------------- dist_p => dist !$ IF (.NOT. omp_in_parallel()) THEN ! GCC 10.2 refused to build with DEFAULT(NONE) SHARED(dist_p, row_sizes) here: !$OMP PARALLEL DEFAULT(SHARED) !$ CALL make_threads(dist_p, row_sizes=row_sizes) !$OMP END PARALLEL !$ ELSE CALL make_threads(dist_p, row_sizes=row_sizes) !$OMP BARRIER !$ END IF END SUBROUTINE dbcsr_distribution_make_threads SUBROUTINE make_threads(dist, row_sizes) !! Creates a distribution for threads !! !! Presence of row_sizes !! When row_sizes is present then the thread distribution !! attempts to distribute rows to threads such that the sum of !! delegated row sizes is approximately matched for all rows. !! When row_sizes is not present then a random distribution is chosen. TYPE(dbcsr_distribution_obj), POINTER :: dist !! Add thread distribution to this distribution INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: row_sizes !! row block sizes INTEGER :: block_size, block_size0, cur_block, & group_size, i, last_row, nlrows, & nrows, nthreads, row, t, t_cnt INTEGER, ALLOCATABLE, DIMENSION(:) :: reorder, sorted_row_sizes INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: lrows, td LOGICAL :: assigned, found REAL(kind=sp) :: load_fraction, rn, soft_thr TYPE(dbcsr_heap_type) :: t_heap ! --------------------------------------------------------------------------- nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() !$ IF (dist%d%num_threads /= nthreads) & !$ DBCSR_ABORT("Thread number has changed") nrows = dbcsr_distribution_nrows(dist) nlrows = dbcsr_distribution_nlocal_rows(dist) lrows => dbcsr_distribution_local_rows(dist) !$OMP BARRIER !$OMP MASTER load_fraction = REAL(dbcsr_cfg%comm_thread_load%val)/100.0 IF (nthreads == 1) load_fraction = 1.0 IF (.NOT. dist%d%has_thread_dist) THEN dist%d%num_threads = nthreads group_size = 0; cur_block = 0 ALLOCATE (td(nrows)) dist%d%has_thread_dist = .TRUE. CALL array_new(dist%d%thread_dist, td, gift=.TRUE.) td => array_data(dist%d%thread_dist) IF (PRESENT(row_sizes)) THEN ! The goal is to distribute rows to threads as equally as ! possible. The row sizes are first sorted. Each group of ! equally sized rows (group_size rows of size cur_block) is ! distributed to threads (keeping consecutive rows ! together). The group is divided into equally-sized blocks ! (block_size0, block_size). Leftover rows (those that can ! not be equally distributed to threads) are then assigned ! to threads so that each thread's cumulative load attempts ! to be equal. This distribution is achieved using a heap. ! ! The heap is used to distribute "leftover"rows to threads. ! Leftover rows are those of the same size that can not be ! evenly distributed among all threads. CALL dbcsr_heap_new(t_heap, nthreads - 1) ! We do not want thread 0 to be in the heap. CALL dbcsr_heap_fill(t_heap, (/(0, i=1, nthreads - 1)/)) ALLOCATE (sorted_row_sizes(nrows)) ALLOCATE (reorder(nrows)) sorted_row_sizes(:) = row_sizes(:) CALL sort(sorted_row_sizes, nrows, reorder) row = 1 DO WHILE (row .LE. nrows) cur_block = sorted_row_sizes(nrows - row + 1) assigned = .FALSE. group_size = 0 last_row = nrows - row + 1 DO i = last_row, 1, -1 IF (cur_block == sorted_row_sizes(i)) THEN group_size = group_size + 1 row = row + 1 ELSE EXIT END IF END DO soft_thr = load_fraction + nthreads - 1 block_size0 = INT(load_fraction*(group_size/soft_thr)) block_size = INT(group_size/soft_thr) !blocks for master thread IF (block_size0 > 0) & td(reorder(last_row:last_row - block_size0 + 1:-1)) = 0 !Other threads IF (block_size > 0) THEN DO t = 1, nthreads - 1 td(reorder(last_row - block_size0 - (t - 1)*block_size: & last_row - block_size0 - (t)*block_size + 1:-1)) = t END DO END IF !Leftover bocks DO i = last_row - block_size0 - (nthreads - 1)*block_size, last_row + 1 - group_size, -1 CALL dbcsr_heap_get_first(t_heap, t, t_cnt, found) t_cnt = t_cnt + cur_block CALL dbcsr_heap_reset_first(t_heap, t_cnt) td(reorder(i)) = t END DO END DO CALL dbcsr_heap_release(t_heap) DEALLOCATE (sorted_row_sizes) DEALLOCATE (reorder) ELSE DO t = 1, nrows IF (.FALSE.) THEN td(t) = MOD(t - 1, nthreads) ELSE CALL RANDOM_NUMBER(rn) ! Makes sure the numbers are in the proper integer range. td(t) = MOD(INT(rn*REAL(nthreads)), nthreads) END IF END DO END IF END IF !$OMP END MASTER END SUBROUTINE make_threads SUBROUTINE dbcsr_distribution_no_threads(dist) !! Removes the thread distribution from a distribution TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist !$OMP MASTER CALL array_release(dist%d%thread_dist) dist%d%has_thread_dist = .FALSE. !$OMP END MASTER END SUBROUTINE dbcsr_distribution_no_threads END MODULE dbcsr_dist_methods dbcsr-2.8.0/src/dist/dbcsr_dist_operations.F000066400000000000000000000771241472627742600210760ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_dist_operations !! DBCSR operations on distributions USE dbcsr_array_types, ONLY: array_i1d_obj, & array_new USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_local_cols, dbcsr_distribution_local_rows, & dbcsr_distribution_mp, dbcsr_distribution_ncols, dbcsr_distribution_new, & dbcsr_distribution_nrows, dbcsr_distribution_processor, dbcsr_distribution_row_dist USE dbcsr_kinds, ONLY: dp, & sp USE dbcsr_min_heap, ONLY: dbcsr_heap_fill, & dbcsr_heap_get_first, & dbcsr_heap_new, & dbcsr_heap_release, & dbcsr_heap_reset_first, & dbcsr_heap_type USE dbcsr_mp_methods, ONLY: dbcsr_mp_new_transposed, & dbcsr_mp_npcols, & dbcsr_mp_nprows, & dbcsr_mp_release USE dbcsr_toollib, ONLY: gcd, & lcm, & ordered_search USE dbcsr_types, ONLY: dbcsr_distribution_obj, & dbcsr_mp_obj, & dbcsr_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_dist_operations' PUBLIC :: dbcsr_get_local_rows, dbcsr_get_local_cols ! Queries PUBLIC :: dbcsr_get_block_index, checker_square_proc, & dbcsr_get_stored_coordinates, dbcsr_get_stored_block_info, & checker_tr, get_stored_canonical, dbcsr_find_column ! New/transformed distributions PUBLIC :: dbcsr_transpose_distribution, & dbcsr_transpose_dims, & dbcsr_reblocking_targets ! Helper routines PUBLIC :: dbcsr_dist_bin, find_all_local_elements, rebin_distribution LOGICAL, PARAMETER :: careful_mod = .FALSE. LOGICAL, PARAMETER :: debug_mod = .FALSE. CONTAINS ELEMENTAL FUNCTION checker_tr(row, column) RESULT(transpose) !! Determines whether a transpose must be applied INTEGER, INTENT(IN) :: row, column !! The absolute matrix row. !! The absolute matrix column. LOGICAL :: transpose transpose = BTEST(column + row, 0) .EQV. column .GE. row END FUNCTION checker_tr PURE FUNCTION checker_square_proc(row, col, pgrid, & row_dist, col_dist) RESULT(process) !! Determines the home process for a given logical matrix element. !! @note This routine is a more low-level version of !! dbcsr_get_stored_coordinate without the setting the row and column !! to the stored position. !! @endnote !! @note It assumes a square matrix. INTEGER, INTENT(IN) :: row, col !! logical row !! logical column INTEGER, DIMENSION(0:, 0:), INTENT(IN) :: pgrid !! process grid INTEGER, DIMENSION(:), INTENT(IN) :: row_dist, col_dist !! row distribution !! column distribution INTEGER :: process !! home process of the given element IF (.NOT. checker_tr(row, col)) THEN process = pgrid(row_dist(row), col_dist(col)) ELSE process = pgrid(row_dist(col), col_dist(row)) END IF END FUNCTION checker_square_proc PURE SUBROUTINE dbcsr_get_stored_coordinates(matrix, row, column, processor) !! Sets the correct source matrix, row, column and possible data !! transposition for a given matrix and matrix logical row and !! column. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, column !! input is logical row !! input is logical column INTEGER, INTENT(OUT), OPTIONAL :: processor !! returns the processor on which this block resides ! --------------------------------------------------------------------------- ! SM-compatible way IF (PRESENT(processor)) THEN IF (matrix%symmetry .AND. checker_tr(row, column)) THEN ! The transposed way. processor = dbcsr_distribution_processor(matrix%dist, column, row) ELSE ! The default way. processor = dbcsr_distribution_processor(matrix%dist, row, column) END IF END IF END SUBROUTINE dbcsr_get_stored_coordinates PURE SUBROUTINE get_stored_canonical(matrix, row, column, & !! Canonical logic transpose, processor) TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER, INTENT(INOUT) :: row, column LOGICAL, INTENT(INOUT) :: transpose INTEGER, INTENT(OUT), OPTIONAL :: processor INTEGER :: tmp LOGICAL :: straight ! The old way !straight = matrix%transpose .OR. matrix%symmetry straight = matrix%symmetry straight = (.NOT. matrix%symmetry) & .OR. & (straight .EQV. .NOT. checker_tr(row, column)) !transpose = .NOT. straight! .NEQV. transpose transpose = straight .EQV. transpose IF (.NOT. straight) THEN tmp = row row = column column = tmp END IF IF (PRESENT(processor)) THEN processor = dbcsr_distribution_processor(matrix%dist, row, column) END IF END SUBROUTINE get_stored_canonical PURE SUBROUTINE dbcsr_get_block_index(matrix, row, column, stored_row, & stored_column, transpose, found, block_number, data_offset) !! Looks up a block's index given logical coordinates. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: row, column !! logical row !! logical column INTEGER, INTENT(OUT) :: stored_row, stored_column !! row where block is actually stored !! column where block is actually stored LOGICAL, INTENT(OUT) :: transpose, found !! whether the data must be transposed !! whether the block was found INTEGER, INTENT(OUT) :: block_number !! returns the block number of the row and column INTEGER, INTENT(OUT), OPTIONAL :: data_offset !! data offset for the block; 0 if nonexistent ! --------------------------------------------------------------------------- stored_row = row stored_column = column transpose = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, stored_row, stored_column) CALL dbcsr_get_stored_block_info(matrix, stored_row, stored_column, & found, block_number, data_offset=data_offset, transposed=transpose) END SUBROUTINE dbcsr_get_block_index PURE SUBROUTINE dbcsr_get_stored_block_info(matrix, row, column, & found, block_number, lb_row_col, data_offset, transposed) !! Returns the index to a queried block, given a real (stored) row and !! column TYPE(dbcsr_type), INTENT(IN) :: matrix !! bcsr matrix INTEGER, INTENT(IN) :: row, column !! input is logical row, output is lookup row !! input is logical column, output is lookup column LOGICAL, INTENT(OUT) :: found !! whether the block was found INTEGER, INTENT(OUT) :: block_number !! returns the block number of the row and column INTEGER, DIMENSION(2), INTENT(INOUT), OPTIONAL :: lb_row_col INTEGER, INTENT(OUT), OPTIONAL :: data_offset !! data offset for the block; 0 if nonexistent LOGICAL, INTENT(OUT), OPTIONAL :: transposed !! whether the block is stored transposed according to its position INTEGER :: blk_last, blk_offset, offset ! --------------------------------------------------------------------------- IF (ASSOCIATED(matrix%row_p)) THEN blk_last = matrix%row_p(row + 1) blk_offset = 0 IF (blk_last .GT. 0) THEN IF (PRESENT(lb_row_col)) THEN IF (lb_row_col(1) .EQ. row) THEN blk_offset = lb_row_col(2) END IF END IF CALL dbcsr_find_column(column, matrix%row_p(row) + blk_offset + 1, blk_last, & matrix%col_i, matrix%blk_p, & block_number, found) blk_offset = block_number - matrix%row_p(row) ELSE found = .FALSE. END IF IF (PRESENT(lb_row_col)) THEN lb_row_col(1) = row lb_row_col(2) = blk_offset END IF ELSE found = .FALSE. END IF IF (found) THEN IF (PRESENT(data_offset) .OR. PRESENT(transposed)) THEN offset = matrix%blk_p(block_number) END IF IF (PRESENT(data_offset)) THEN data_offset = ABS(offset) END IF IF (PRESENT(transposed)) THEN transposed = offset .LT. 0 END IF ELSE IF (PRESENT(data_offset)) THEN data_offset = 0 END IF IF (PRESENT(transposed)) THEN transposed = .FALSE. END IF END IF END SUBROUTINE dbcsr_get_stored_block_info SUBROUTINE dbcsr_transpose_distribution(dist_tr, dist_normal) !! Transposes a distribution TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dist_tr !! transposed distribution TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist_normal !! current distribution TYPE(dbcsr_mp_obj) :: mp_env_tr ! --------------------------------------------------------------------------- CALL dbcsr_mp_new_transposed(mp_env_tr, dbcsr_distribution_mp( & dist_normal)) CALL dbcsr_distribution_new(dist_tr, mp_env_tr, & dist_normal%d%col_dist_block, & dist_normal%d%row_dist_block, & dist_normal%d%local_cols, & dist_normal%d%local_rows) CALL dbcsr_mp_release(mp_env_tr) END SUBROUTINE dbcsr_transpose_distribution SUBROUTINE dbcsr_transpose_dims(dist_tr, dist_normal) !! Transposes a distribution but keeps the same mp_env TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dist_tr !! transposed distribution TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist_normal !! current distribution INTEGER :: ncols_tr, npcols_tr, nprows_tr, & nrows_tr, vgcd, vlcm INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_data_tr, col_img_data_tr, & row_dist_data_tr, row_img_data_tr TYPE(dbcsr_mp_obj) :: mp_env ! --------------------------------------------------------------------------- mp_env = dbcsr_distribution_mp(dist_normal) ! ! transpose the rows/cols nrows_tr = dbcsr_distribution_ncols(dist_normal) ncols_tr = dbcsr_distribution_nrows(dist_normal) ! procs are not transposed nprows_tr = dbcsr_mp_nprows(mp_env) npcols_tr = dbcsr_mp_npcols(mp_env) vgcd = gcd(nprows_tr, npcols_tr) vlcm = lcm(nprows_tr, npcols_tr) ! ALLOCATE (row_dist_data_tr(nrows_tr)) ALLOCATE (row_img_data_tr(nrows_tr)) CALL rebin_distribution(row_dist_data_tr, row_img_data_tr, & dbcsr_distribution_col_dist(dist_normal), & nprows_tr, & nprows_tr/vgcd, vlcm/nprows_tr) ! ! discard image distribution, it will be build later in the multiplication DEALLOCATE (row_img_data_tr) NULLIFY (row_img_data_tr) ! ALLOCATE (col_dist_data_tr(ncols_tr)) ALLOCATE (col_img_data_tr(ncols_tr)) CALL rebin_distribution(col_dist_data_tr, col_img_data_tr, & dbcsr_distribution_row_dist(dist_normal), & npcols_tr, & npcols_tr/vgcd, vlcm/npcols_tr) ! ! discard image distribution, it will be build later in the multiplication DEALLOCATE (col_img_data_tr) NULLIFY (col_img_data_tr) ! CALL dbcsr_distribution_new(dist_tr, mp_env, & row_dist_data_tr, col_dist_data_tr, & reuse_arrays=.TRUE.) END SUBROUTINE dbcsr_transpose_dims SUBROUTINE rebin_distribution(new_bins, images, source_bins, & nbins, multiplicity, nimages) !! Makes new distribution with decimation and multiplicity !! !! Definition of multiplicity and nimages !! Multiplicity and decimation (number of images) are used to !! match process grid coordinates on non-square process !! grids. Given source_nbins and target_nbins, their relation is !! source_nbins * target_multiplicity !! = target_nbins * target_nimages. !! It is best when both multiplicity and nimages are small. To !! get these two factors, then, one can use the following formulas: !! nimages = lcm(source_nbins, target_nbins) / target_nbins !! multiplicity = target_nbins / gcd(source_nbins, target_nbins) !! from the target's point of view (nimages = target_nimages). !! !! Mapping !! The new distribution comprises of real bins and images within !! bins. These can be view as target_nbins*nimages virtual !! columns. These same virtual columns are also !! source_nbins*multiplicity in number. Therefore these virtual !! columns are mapped from source_nbins*multiplicity onto !! target_bins*nimages (each target bin has nimages images): !! Source 4: |1 2 3|4 5 6|7 8 9|A B C| (4*3) !! Target 6: |1 2|3 4|5 6|7 8|9 A|B C| (6*2) !! multiplicity=3, nimages=2, 12 virtual columns (1-C). !! Source bin elements are evenly mapped into one of multiplicity !! virtual columns. Other (non-even, block-size aware) mappings !! could be better. INTEGER, DIMENSION(:), INTENT(OUT) :: new_bins, images !! new real distribution !! new image distribution INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: source_bins !! Basis for the new distribution and images INTEGER, INTENT(IN) :: nbins, multiplicity, nimages !! number of bins in the new real distribution !! multiplicity !! number of images in the new distribution INTEGER :: bin, i, old_nbins, virtual_bin INTEGER, ALLOCATABLE, DIMENSION(:) :: bin_multiplier ! --------------------------------------------------------------------------- IF (MOD(nbins*nimages, multiplicity) .NE. 0) & DBCSR_WARN("mulitplicity is not divisor of new process grid coordinate") old_nbins = (nbins*nimages)/multiplicity ALLOCATE (bin_multiplier(0:old_nbins - 1)) bin_multiplier(:) = 0 DO i = 1, SIZE(new_bins) IF (i .LE. SIZE(source_bins)) THEN bin = source_bins(i) ELSE ! Fill remainder with a cyclic distribution bin = MOD(i, old_nbins) END IF virtual_bin = bin*multiplicity + bin_multiplier(bin) new_bins(i) = virtual_bin/nimages images(i) = 1 + MOD(virtual_bin, nimages) bin_multiplier(bin) = bin_multiplier(bin) + 1 IF (bin_multiplier(bin) .GE. multiplicity) THEN bin_multiplier(bin) = 0 END IF END DO END SUBROUTINE rebin_distribution SUBROUTINE dbcsr_reblocking_targets(ints, numints, n_src_dsts, & src_sizes, dst_sizes) !! Calculates the intersections of blocks !! !! ints output format !! The ints array should be up to twice as large as the number of !! intersecting blocks. Each entry is comprised of the target !! block and the common length along with the offsets of the !! intersection in the old and new blocks. !! !! n_src_dsts format !! This arrays stored the number of intersecting blocks in common !! (position 2) and the offset of the first common intersecting !! block (position 1). !! !! Interpretation (Mapping old blocks into new blocks) !! The old element belongs to block B. Lookup row B in !! n_src_dsts. The first element F tells you which is the first !! new block to map into and the second element tells you into !! how many new blocks N you have to map. You then look up rows !! F to F+N-1 in ints. The first block tells you into which block !! it is mapped and the second element tells you how many !! elements they have in common. The third element specifies the !! offset of the intersection in the old block while the fourth !! specifies the offset of the intersection in the new block. !! @note This routine is used in the counting and sending loops in !! dbcsr_complete_redistribute INTEGER, INTENT(INOUT) :: numints !! maximum number of expected intersections INTEGER, DIMENSION(4, numints), INTENT(OUT) :: ints !! intersections of blocks INTEGER, DIMENSION(:, :), INTENT(OUT) :: n_src_dsts !! offset and number intersections belonging to source blocks INTEGER, DIMENSION(:), INTENT(IN) :: src_sizes, dst_sizes !! sizes of source blocks !! sizes of target blocks INTEGER :: common_extent, current_dst, current_int, & current_src, dst_off, n_dst, n_src, & s_dst, s_src, src_off ! --------------------------------------------------------------------------- n_src = SIZE(src_sizes) n_dst = SIZE(dst_sizes) current_int = 0 current_src = 0 s_src = 0 ! HUGE(0) DO WHILE (s_src .EQ. 0 .AND. current_src .LE. n_src) current_src = current_src + 1 src_off = 1 IF (current_src .LE. n_src) THEN s_src = src_sizes(current_src) n_src_dsts(:, current_src) = (/current_int + 1, 0/) END IF END DO current_dst = 0 s_dst = 0 ! HUGE(0) DO WHILE (s_dst .EQ. 0 .AND. current_dst .LE. n_dst) current_dst = current_dst + 1 dst_off = 1 IF (current_dst .LE. n_dst) s_dst = dst_sizes(current_dst) END DO current_int = current_int + 1 DO WHILE (current_src .LE. n_src .AND. current_dst .LE. n_dst) IF (current_int > numints) & DBCSR_ABORT("Ran out of space.") ! Calculate how many elements do the current blocks have in ! common and record these as going to the current target block. common_extent = MIN(s_src, s_dst) ints(1, current_int) = current_dst ! target block ints(2, current_int) = common_extent ints(3, current_int) = src_off ints(4, current_int) = dst_off ! We've used up the common extents. s_src = s_src - common_extent s_dst = s_dst - common_extent src_off = src_off + common_extent dst_off = dst_off + common_extent ! We've used up another block. n_src_dsts(2, current_src) = n_src_dsts(2, current_src) + 1 ! Check if we've used up the whole source block. DO WHILE (s_src .EQ. 0 .AND. current_src .LE. n_src) current_src = current_src + 1 src_off = 1 IF (current_src .LE. n_src) THEN s_src = src_sizes(current_src) n_src_dsts(:, current_src) = (/current_int + 1, 0/) END IF END DO DO WHILE (s_dst .EQ. 0 .AND. current_dst .LE. n_dst) current_dst = current_dst + 1 dst_off = 1 IF (current_dst .LE. n_dst) s_dst = dst_sizes(current_dst) END DO current_int = current_int + 1 END DO IF (current_src .LT. n_src) & n_src_dsts(:, current_src + 1:n_src) = -7 numints = current_int - 1 END SUBROUTINE dbcsr_reblocking_targets PURE SUBROUTINE dbcsr_find_column(find_col, frst_blk, last_blk, col_i, blk_p, & blk, found) !! Finds the block that has the given column. !! If the block having the queried column is found, the blk parameter !! is set to this block number and the found parameter is true. !! Otherwise found is false and the block number is invalid. !! !! Index validity !! The blk_p array of block pointers is a required parameter to enable !! the detection of deleted blocks. INTEGER, INTENT(IN) :: find_col, frst_blk, last_blk !! column to find !! first block number in row !! last block number in row INTEGER, DIMENSION(:), INTENT(IN) :: col_i, blk_p !! col indices !! block pointers INTEGER, INTENT(OUT) :: blk !! block number with searched-for column LOGICAL, INTENT(OUT) :: found !! flag specified whether a block that has the correct column was found CALL ordered_search(col_i, find_col, blk, found, frst_blk, last_blk) IF (found) THEN found = blk_p(blk) .NE. 0 END IF END SUBROUTINE dbcsr_find_column SUBROUTINE find_all_local_elements(local_elements, & bin_distribution, nbins) !! Finds the local virtual elements !! All elements are mapped at once. Therefore an entry in the !! resulting array can be used as a lookup index for any of the local !! element arrays. The distribution itself tells into which array to !! look. INTEGER, INTENT(IN) :: nbins !! number of bins INTEGER, DIMENSION(:), INTENT(IN) :: bin_distribution !! distribution of elements to bins TYPE(array_i1d_obj), DIMENSION(0:nbins - 1), & INTENT(INOUT) :: local_elements !! local virtual elements INTEGER :: bin, el INTEGER, DIMENSION(0:nbins - 1) :: nlve nlve(:) = 0 DO el = 1, SIZE(bin_distribution) bin = bin_distribution(el) nlve(bin) = nlve(bin) + 1 local_elements(bin)%low%data(nlve(bin)) = el END DO END SUBROUTINE find_all_local_elements SUBROUTINE dbcsr_get_local_rows(dist, local_rows, local_prow) !! Determines mapping from local to global rows TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist !! mapping for this distribution TYPE(array_i1d_obj), INTENT(OUT) :: local_rows !! local elements for specified row INTEGER, INTENT(IN) :: local_prow !! find local elements for this local row CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_local_rows' INTEGER :: el, error_handle, nprows, prow INTEGER, ALLOCATABLE, DIMENSION(:) :: nle INTEGER, DIMENSION(:), POINTER :: itmp, row_dist CALL timeset(routineN, error_handle) ! If the current local row mappings do not exist, create them. IF (.NOT. dist%d%has_other_l_rows) THEN dist%d%has_other_l_rows = .TRUE. nprows = dbcsr_mp_nprows(dbcsr_distribution_mp(dist)) ALLOCATE (dist%d%other_l_rows(0:dbcsr_mp_nprows(dist%d%mp_env) - 1)) ALLOCATE (nle(0:nprows - 1)) row_dist => dbcsr_distribution_row_dist(dist) ! Count the number of local elements per row. nle(:) = 0 DO el = 1, SIZE(row_dist) prow = row_dist(el) nle(prow) = nle(prow) + 1 END DO DO prow = 0, nprows - 1 ALLOCATE (itmp(nle(prow))) itmp = 0 CALL array_new(dist%d%other_l_rows(prow), & itmp, lb=1) DEALLOCATE (itmp) END DO DEALLOCATE (nle) CALL find_all_local_elements(dist%d%other_l_rows, row_dist, nprows) ELSE IF (careful_mod .AND. .NOT. ASSOCIATED(dist%d%other_l_rows)) & DBCSR_ABORT("Local rows mapping does not exist.") END IF local_rows = dist%d%other_l_rows(local_prow) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_local_rows SUBROUTINE dbcsr_get_local_cols(dist, local_cols, local_pcol) !! Determines mapping from local to global columns TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist !! mapping for this distribution TYPE(array_i1d_obj), INTENT(OUT) :: local_cols !! local elements for specified column INTEGER, INTENT(IN) :: local_pcol !! find local elements for this local column CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_local_cols' INTEGER :: el, error_handle, npcols, pcol INTEGER, ALLOCATABLE, DIMENSION(:) :: nle INTEGER, DIMENSION(:), POINTER :: col_dist, itmp CALL timeset(routineN, error_handle) ! If the current local col mappings do not exist, create them. IF (.NOT. dist%d%has_other_l_cols) THEN dist%d%has_other_l_cols = .TRUE. npcols = dbcsr_mp_npcols(dbcsr_distribution_mp(dist)) ALLOCATE (dist%d%other_l_cols(0:dbcsr_mp_npcols(dist%d%mp_env) - 1)) ALLOCATE (nle(0:npcols - 1)) col_dist => dbcsr_distribution_col_dist(dist) ! Count the number of local elements per col. nle(:) = 0 DO el = 1, SIZE(col_dist) pcol = col_dist(el) nle(pcol) = nle(pcol) + 1 END DO DO pcol = 0, npcols - 1 ALLOCATE (itmp(nle(pcol))) itmp = 0 CALL array_new(dist%d%other_l_cols(pcol), & itmp, lb=1) DEALLOCATE (itmp) END DO DEALLOCATE (nle) CALL find_all_local_elements(dist%d%other_l_cols, col_dist, npcols) ELSE IF (careful_mod .AND. .NOT. ASSOCIATED(dist%d%other_l_cols)) & DBCSR_ABORT("Local columns mapping does not exist.") END IF local_cols = dist%d%other_l_cols(local_pcol) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_local_cols PURE FUNCTION mostly_non_transposed(blk_p) !! Determines whether most blocks are stored transposed in normally. !! @note Tries to be quick and not necessarily accurate. INTEGER, DIMENSION(:), INTENT(IN) :: blk_p !! Pointers to blocks LOGICAL :: mostly_non_transposed INTEGER :: n, str, sntr INTEGER, PARAMETER :: allcheck_cutoff = 8 n = SIZE(blk_p) IF (n .EQ. 0) THEN mostly_non_transposed = .TRUE. RETURN END IF str = 0 sntr = 0 CALL check_range(blk_p, 1, allcheck_cutoff, sntr, str) IF (n .GT. 4*allcheck_cutoff) THEN CALL check_range(blk_p, (n - allcheck_cutoff)/2, (n + allcheck_cutoff)/2, & sntr, str) CALL check_range(blk_p, n - allcheck_cutoff, n, sntr, str) END IF IF (str .EQ. 0) THEN mostly_non_transposed = .TRUE. RETURN ELSE ! Bias towards .TRUE. mostly_non_transposed = ((2*str)/(1 + str + sntr)) .EQ. 0 END IF RETURN CONTAINS PURE SUBROUTINE check_range(blk_p, lb, ub, sntr, str) INTEGER, DIMENSION(:), INTENT(IN) :: blk_p INTEGER, INTENT(IN) :: lb, ub INTEGER, INTENT(INOUT) :: sntr, str INTEGER :: b1, b2 b1 = MAX(1, lb) b2 = MIN(SIZE(blk_p), ub) sntr = sntr + COUNT(blk_p(b1:b2) .GT. 0) str = str + COUNT(blk_p(b1:b2) .LT. 0) END SUBROUTINE check_range END FUNCTION mostly_non_transposed SUBROUTINE dbcsr_dist_bin(bin_dist, nelements, nbins, element_sizes) !! Creates a sane 1-D distribution INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: bin_dist !! Distribution of elements to bins INTEGER, INTENT(IN) :: nelements, nbins !! Number of elements !! Number of bins INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: element_sizes !! sizes of elements CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_dist_bin' INTEGER :: bin, bin_cnt, error_handle, i LOGICAL :: found REAL(kind=sp) :: rn TYPE(dbcsr_heap_type) :: bin_heap ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ALLOCATE (bin_dist(nelements)) IF (PRESENT(element_sizes)) THEN IF (SIZE(element_sizes) /= nelements) & DBCSR_ABORT("Array of element sizes does not match the number of elements.") CALL dbcsr_heap_new(bin_heap, nbins) CALL dbcsr_heap_fill(bin_heap, (/(0, bin=0, nbins - 1)/)) DO i = 1, nelements CALL dbcsr_heap_get_first(bin_heap, bin, bin_cnt, found) bin_dist(i) = bin - 1 bin_cnt = bin_cnt + element_sizes(i) CALL dbcsr_heap_reset_first(bin_heap, bin_cnt) END DO CALL dbcsr_heap_release(bin_heap) ELSE DO i = 1, nelements CALL RANDOM_NUMBER(rn) bin_dist(i) = MOD(INT(rn*REAL(nbins, kind=sp)), nbins) END DO END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_dist_bin END MODULE dbcsr_dist_operations dbcsr-2.8.0/src/dist/dbcsr_dist_util.F000066400000000000000000001050721472627742600176620ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_dist_util !! DBCSR sparse matrix utility routines USE dbcsr_array_types, ONLY: array_data USE dbcsr_data_methods, ONLY: dbcsr_data_get_size, & dbcsr_data_get_size_referenced, & dbcsr_get_data USE dbcsr_dist_methods, ONLY: dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows, & dbcsr_distribution_mp, & dbcsr_distribution_ncols, & dbcsr_distribution_nlocal_cols, & dbcsr_distribution_nlocal_rows, & dbcsr_distribution_nrows USE dbcsr_kinds, ONLY: dp, & int_4, & int_8, & real_4, & real_8 USE dbcsr_methods, ONLY: dbcsr_blk_col_offset, & dbcsr_blk_row_offset, & dbcsr_has_symmetry, & dbcsr_valid_index USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, & dbcsr_mp_mypcol, & dbcsr_mp_myprow USE dbcsr_mpiwrap, ONLY: mp_sum USE dbcsr_toollib, ONLY: sort, & swap USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_meta_size, dbcsr_num_slots, dbcsr_slot_blk_p, & dbcsr_slot_col_i, dbcsr_slot_dense, dbcsr_slot_home_coli, dbcsr_slot_home_pcol, & dbcsr_slot_home_prow, dbcsr_slot_home_rowi, dbcsr_slot_home_vpcol, dbcsr_slot_home_vprow, & dbcsr_slot_nblkcols_local, dbcsr_slot_nblkcols_total, dbcsr_slot_nblkrows_local, & dbcsr_slot_nblkrows_total, dbcsr_slot_nblks, dbcsr_slot_nfullcols_local, & dbcsr_slot_nfullcols_total, dbcsr_slot_nfullrows_local, dbcsr_slot_nfullrows_total, & dbcsr_slot_nze, dbcsr_slot_row_p, dbcsr_slot_type, dbcsr_type, dbcsr_type_complex_4, & dbcsr_type_complex_8, dbcsr_type_real_4, dbcsr_type_real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_dist_util' ! Main PUBLIC :: dbcsr_checksum, dbcsr_verify_matrix, & dbcsr_pack_meta, dbcsr_unpack_meta, meta_from_dist ! Block sizes and arrays PUBLIC :: convert_sizes_to_offsets, convert_offsets_to_sizes, & global_offsets_to_local, & nfull_elements, & dbcsr_calc_block_sizes, & find_block_of_element, & get_internal_offsets, & map_most_common ! utility routines PUBLIC :: count_bins, sgn LOGICAL, PARAMETER :: bcsr_info = .FALSE. LOGICAL, PARAMETER :: bcsr_verbose = .FALSE. CONTAINS SUBROUTINE find_block_of_element(full, block, nblocks, & block_offsets, hint) !! Finds block to which a full element belongs. !! !! Assumptions !! It is assumed that block_start and block_end are sorted and !! that hint is in the range [0, nblocks]. INTEGER, INTENT(in) :: full !! full element INTEGER, INTENT(out) :: block !! block to which full belongs INTEGER, INTENT(in) :: nblocks INTEGER, DIMENSION(1:nblocks + 1), INTENT(in) :: block_offsets !! starting full elements of blocks INTEGER, INTENT(in) :: hint !! where to start looking; ignored if 0 LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: count IF (hint .NE. 0) THEN block = hint ELSE block = MAX(1, (nblocks + 1)/2) END IF count = 0 DO WHILE (block_offsets(block) .GT. full .OR. block_offsets(block + 1) - 1 .LT. full) IF (block_offsets(block) .GT. full) THEN block = block - 1 ELSEIF (block_offsets(block + 1) - 1 .LT. full) THEN block = block + 1 END IF count = count + 1 IF (dbg) THEN IF (count .GT. nblocks .OR. block .LT. 1 .OR. block .GT. nblocks) THEN WRITE (*, '(1X,A,I9,A,I9,A)') "Want to find block", & block, " of", nblocks, " blocks" IF (count .GT. nblocks) & DBCSR_ABORT("Too many searches") END IF END IF END DO END SUBROUTINE find_block_of_element PURE FUNCTION nfull_elements(all_offsets, local_elements) !! The sum of a subset of rows/columns !! \return sum of sizes of local elements !! @note Used for making matrices dense/undense INTEGER, DIMENSION(:), INTENT(IN) :: all_offsets, local_elements !! ordered offsets of all the elements !! enumerated local elements INTEGER :: nfull_elements INTEGER :: el, lel nfull_elements = 0 DO lel = 1, SIZE(local_elements) el = local_elements(lel) nfull_elements = nfull_elements + all_offsets(el + 1) - all_offsets(el) END DO END FUNCTION nfull_elements PURE SUBROUTINE convert_sizes_to_offsets(sizes, & offsets_start, offsets_stop) !! Converts sizes to offsets INTEGER, DIMENSION(:), INTENT(IN) :: sizes !! array with sizes INTEGER, DIMENSION(:), INTENT(OUT) :: offsets_start !! offsets of starts INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: offsets_stop !! offsets of ends INTEGER :: i, n ! --------------------------------------------------------------------------- n = SIZE(sizes) IF (n .GT. 0) THEN offsets_start(1) = 1 IF (PRESENT(offsets_stop)) offsets_stop(1) = sizes(1) IF (.NOT. PRESENT(offsets_stop)) THEN DO i = 2, n offsets_start(i) = offsets_start(i - 1) + sizes(i - 1) END DO IF (SIZE(offsets_start) .GT. n) & offsets_start(n + 1) = offsets_start(n) + sizes(n) ELSE DO i = 2, n offsets_start(i) = offsets_start(i - 1) + sizes(i - 1) offsets_stop(i) = offsets_stop(i - 1) + sizes(i) END DO IF (SIZE(offsets_start) .GT. n) & offsets_start(n + 1) = offsets_start(n) + sizes(n) END IF ELSE IF (.NOT. PRESENT(offsets_stop)) THEN offsets_start(1) = 0 END IF END IF END SUBROUTINE convert_sizes_to_offsets PURE SUBROUTINE convert_offsets_to_sizes(offsets_start, sizes, offsets_stop) !! Converts offsets to sizes !! If the offsets of ends are not given, then the array of sizes is assumed !! to be one greater than the desired sizes. INTEGER, DIMENSION(:), INTENT(IN) :: offsets_start !! offsets of starts INTEGER, DIMENSION(:), INTENT(OUT) :: sizes !! array with sizes INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: offsets_stop !! offsets of ends INTEGER :: i, n ! --------------------------------------------------------------------------- n = SIZE(offsets_start) IF (PRESENT(offsets_stop)) THEN sizes(:) = offsets_stop(:) - offsets_start(:) + 1 ELSE IF (n .GT. 1) THEN DO i = 1, n - 1 sizes(i) = sizes(i + 1) - sizes(i) END DO END IF END IF END SUBROUTINE convert_offsets_to_sizes SUBROUTINE global_offsets_to_local(global_offsets, & local_elements, local_offsets) !! Converts global offsets to local !! !! Global vs. Local Indexing !! local_offsets may be sized according to the !! local index (|local_elements+|1) or the !! global index (|global_offsets|). INTEGER, DIMENSION(:), INTENT(IN) :: global_offsets, local_elements !! Offsets of elements in the global grid !! Which elements are local INTEGER, DIMENSION(:), INTENT(OUT) :: local_offsets !! Offsets of local elements. INTEGER :: acc, el, lel, nglobal, nlo, nlocal, & prev_el, sz LOGICAL :: local ! --------------------------------------------------------------------------- nglobal = SIZE(global_offsets) - 1 nlocal = SIZE(local_elements) nlo = SIZE(local_offsets) - 1 local = .NOT. (nglobal .EQ. nlo) IF (local) THEN IF (nlocal /= nlo) & DBCSR_ABORT("Invalid size for local offsets") END IF IF (local) THEN acc = 1 DO lel = 1, nlocal local_offsets(lel) = acc el = local_elements(lel) sz = global_offsets(el + 1) - global_offsets(el) acc = acc + sz END DO local_offsets(nlocal + 1) = acc ELSE acc = 1 prev_el = 0 DO lel = 1, nlocal el = local_elements(lel) local_offsets(prev_el + 1:el) = acc sz = global_offsets(el + 1) - global_offsets(el) acc = acc + sz prev_el = el END DO local_offsets(prev_el + 1:nglobal + 1) = acc END IF END SUBROUTINE global_offsets_to_local SUBROUTINE get_internal_offsets(blk_local_els, el_map, blk_el_offsets, & dense_el_offsets, internal_offsets) !! Finds internal offsets !! For all local blocks in blk_local_els, it calculates its offset in !! the dense block to which it belongs. INTEGER, DIMENSION(:), INTENT(IN) :: blk_local_els, el_map, blk_el_offsets, & dense_el_offsets INTEGER, DIMENSION(:), INTENT(OUT) :: internal_offsets INTEGER :: blk_el, d_el, i, ndense, nlblk INTEGER, ALLOCATABLE, DIMENSION(:) :: off_acc ! --------------------------------------------------------------------------- nlblk = SIZE(blk_local_els) ndense = SIZE(dense_el_offsets) ALLOCATE (off_acc(ndense)) off_acc(:) = 0 internal_offsets(:) = 0 DO i = 1, nlblk blk_el = blk_local_els(i) d_el = el_map(blk_el) internal_offsets(blk_el) = off_acc(d_el) off_acc(d_el) = off_acc(d_el) + blk_el_offsets(blk_el + 1) - blk_el_offsets(blk_el) END DO DEALLOCATE (off_acc) END SUBROUTINE get_internal_offsets SUBROUTINE dbcsr_calc_block_sizes(sizes, row_p, col_i, rbs, cbs) !! Calculates explicit sizes for all data blocks. INTEGER, DIMENSION(*), INTENT(OUT) :: sizes !! sizes of all data blocks INTEGER, DIMENSION(:), INTENT(IN) :: row_p !! index structure INTEGER, DIMENSION(*), INTENT(IN) :: col_i, rbs, cbs !! index structure !! row block sizes !! column block sizes INTEGER :: blk, nrows, row, row_size nrows = SIZE(row_p) - 1 !$OMP DO DO row = 1, nrows row_size = rbs(row) DO blk = row_p(row) + 1, row_p(row + 1) sizes(blk) = row_size*cbs(col_i(blk)) END DO END DO !$OMP END DO END SUBROUTINE dbcsr_calc_block_sizes ELEMENTAL FUNCTION sgn(n, oldsign, x) RESULT(val) INTEGER, INTENT(IN) :: n, oldsign LOGICAL, INTENT(IN) :: x INTEGER :: val IF (.NOT. x) THEN val = SIGN(n, oldsign) ELSE val = -SIGN(n, oldsign) END IF END FUNCTION sgn SUBROUTINE meta_from_dist(meta, dist, row_blk_size, col_blk_size) !! Fills meta information from a given distribution_2d INTEGER, DIMENSION(dbcsr_meta_size), INTENT(OUT) :: meta !! meta information array to fill TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist !! processor distribution INTEGER, DIMENSION(:), INTENT(IN), POINTER :: row_blk_size, col_blk_size !! row block sizes !! column block sizes INTEGER :: i, nfullcols_local, nfullcols_total, & nfullrows_local, nfullrows_total INTEGER, DIMENSION(:), POINTER :: blkcols_local, blkrows_local ! --------------------------------------------------------------------------- blkrows_local => dbcsr_distribution_local_rows(dist) blkcols_local => dbcsr_distribution_local_cols(dist) nfullrows_total = SUM(row_blk_size) nfullcols_total = SUM(col_blk_size) nfullrows_local = 0 nfullcols_local = 0 DO i = 1, dbcsr_distribution_nlocal_rows(dist) nfullrows_local = nfullrows_local + row_blk_size(blkrows_local(i)) END DO DO i = 1, dbcsr_distribution_nlocal_cols(dist) nfullcols_local = nfullcols_local + col_blk_size(blkcols_local(i)) END DO meta(:) = 0 meta(5) = dbcsr_distribution_nrows(dist) meta(6) = dbcsr_distribution_ncols(dist) meta(7) = nfullrows_total meta(8) = nfullcols_total meta(9) = dbcsr_distribution_nlocal_rows(dist) meta(10) = dbcsr_distribution_nlocal_cols(dist) meta(11) = nfullrows_local meta(12) = nfullcols_local meta(dbcsr_slot_home_prow) = dbcsr_mp_myprow(dbcsr_distribution_mp(dist)) meta(dbcsr_slot_home_rowi) = 1 meta(dbcsr_slot_home_pcol) = dbcsr_mp_mypcol(dbcsr_distribution_mp(dist)) meta(dbcsr_slot_home_coli) = 1 meta(dbcsr_slot_home_vprow) = -1 meta(dbcsr_slot_home_vpcol) = -1 END SUBROUTINE meta_from_dist SUBROUTINE dbcsr_pack_meta(matrix, meta) !! Copies metadata into an array. TYPE(dbcsr_type), INTENT(IN) :: matrix !! Matrix INTEGER, DIMENSION(dbcsr_meta_size), INTENT(OUT) :: meta !! Metadata elements ! --------------------------------------------------------------------------- meta(dbcsr_slot_nblks) = matrix%nblks meta(dbcsr_slot_nze) = matrix%nze meta(dbcsr_slot_nblkrows_total) = matrix%nblkrows_total meta(dbcsr_slot_nblkcols_total) = matrix%nblkcols_total meta(dbcsr_slot_nfullrows_total) = matrix%nfullrows_total meta(dbcsr_slot_nfullcols_total) = matrix%nfullcols_total meta(dbcsr_slot_nblkrows_local) = matrix%nblkrows_local meta(dbcsr_slot_nblkcols_local) = matrix%nblkcols_local meta(dbcsr_slot_nfullrows_local) = matrix%nfullrows_local meta(dbcsr_slot_nfullcols_local) = matrix%nfullcols_local meta(dbcsr_slot_dense) = 0 meta(dbcsr_slot_type) = 0 !IF (matrix%transpose)& ! meta(dbcsr_slot_type) = IBSET (meta(dbcsr_slot_type), 0) IF (matrix%symmetry) & meta(dbcsr_slot_type) = IBSET(meta(dbcsr_slot_type), 1) IF (matrix%negate_real) & meta(dbcsr_slot_type) = IBSET(meta(dbcsr_slot_type), 2) IF (matrix%negate_imaginary) & meta(dbcsr_slot_type) = IBSET(meta(dbcsr_slot_type), 3) END SUBROUTINE dbcsr_pack_meta SUBROUTINE dbcsr_unpack_meta(matrix, meta) !! Sets metadata form an array. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Matrix INTEGER, DIMENSION(dbcsr_meta_size), INTENT(IN) :: meta !! Metadata elements ! --------------------------------------------------------------------------- matrix%nblks = meta(dbcsr_slot_nblks) matrix%nze = meta(dbcsr_slot_nze) matrix%nblkrows_total = meta(dbcsr_slot_nblkrows_total) matrix%nblkcols_total = meta(dbcsr_slot_nblkcols_total) matrix%nfullrows_total = meta(dbcsr_slot_nfullrows_total) matrix%nfullcols_total = meta(dbcsr_slot_nfullcols_total) matrix%nblkrows_local = meta(dbcsr_slot_nblkrows_local) matrix%nblkcols_local = meta(dbcsr_slot_nblkcols_local) matrix%nfullrows_local = meta(dbcsr_slot_nfullrows_local) matrix%nfullcols_local = meta(dbcsr_slot_nfullcols_local) matrix%index(dbcsr_slot_dense) = 0 !matrix%transpose = BTEST (meta(dbcsr_slot_type), 0) matrix%symmetry = BTEST(meta(dbcsr_slot_type), 1) matrix%negate_real = BTEST(meta(dbcsr_slot_type), 2) matrix%negate_imaginary = BTEST(meta(dbcsr_slot_type), 3) END SUBROUTINE dbcsr_unpack_meta FUNCTION dbcsr_checksum(matrix, local, pos) RESULT(checksum) !! Calculates the checksum of a DBCSR matrix. TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix LOGICAL, INTENT(IN), OPTIONAL :: local, pos !! no global communication !! position-dependent checksum REAL(KIND=dp) :: checksum !! calculated checksum CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_checksum' COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp INTEGER :: bc, blk, blk_p, br, co, handle, m, mn, & n, ro INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size LOGICAL :: nocomm, pd, tr REAL(KIND=dp) :: blk_cs, local_cs, local_cs_row REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Invalid matrix.") nocomm = .FALSE. IF (PRESENT(local)) nocomm = local IF (PRESENT(pos)) THEN pd = pos ELSE pd = .FALSE. END IF row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) local_cs = 0.0_dp SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(matrix%data_area, r_dp) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(matrix%data_area, r_sp) CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(matrix%data_area, c_dp) CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(matrix%data_area, c_sp) END SELECT DO br = 1, matrix%nblkrows_total m = row_blk_size(br) ro = dbcsr_blk_row_offset(matrix, br) local_cs_row = 0 !$OMP PARALLEL DO DEFAULT(NONE) & !$OMP PRIVATE(bc,m,n,mn,blk_p,blk_cs,tr,co) & !$OMP SHARED(pd,br,matrix,ro,row_blk_size,col_blk_size,r_dp, r_sp, c_dp,c_sp) & !$OMP REDUCTION(+:local_cs_row) DO blk = matrix%row_p(br) + 1, matrix%row_p(br + 1) bc = matrix%col_i(blk) m = row_blk_size(br) n = col_blk_size(bc) mn = m*n blk_p = ABS(matrix%blk_p(blk)) tr = matrix%blk_p(blk) .LT. 0 IF (blk_p .NE. 0) THEN IF (mn .GT. 0) THEN IF (tr) CALL swap(m, n) co = dbcsr_blk_col_offset(matrix, bc) ! Calculate DDOT SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) IF (pd) THEN blk_cs = pd_blk_cs(m, n, r_dp(blk_p:blk_p + mn - 1), & tr, ro, co) ELSE blk_cs = REAL(DOT_PRODUCT(r_dp(blk_p:blk_p + mn - 1), & r_dp(blk_p:blk_p + mn - 1)), KIND=dp) END IF CASE (dbcsr_type_real_4) IF (pd) THEN blk_cs = pd_blk_cs(m, n, REAL(r_sp(blk_p:blk_p + mn - 1), KIND=dp), & tr, ro, co) ELSE blk_cs = REAL(DOT_PRODUCT(r_sp(blk_p:blk_p + mn - 1), & r_sp(blk_p:blk_p + mn - 1)), KIND=dp) END IF CASE (dbcsr_type_complex_8) IF (pd) THEN blk_cs = pd_blk_cs(m, n, REAL(c_dp(blk_p:blk_p + mn - 1), KIND=dp), & tr, ro, co) ELSE blk_cs = REAL(DOT_PRODUCT(c_dp(blk_p:blk_p + mn - 1), & c_dp(blk_p:blk_p + mn - 1)), KIND=dp) END IF CASE (dbcsr_type_complex_4) IF (pd) THEN blk_cs = pd_blk_cs(m, n, REAL(c_sp(blk_p:blk_p + mn - 1), KIND=dp), & tr, ro, co) ELSE blk_cs = REAL(DOT_PRODUCT(c_sp(blk_p:blk_p + mn - 1), & c_sp(blk_p:blk_p + mn - 1)), KIND=dp) END IF CASE default blk_cs = 0.0_dp END SELECT ELSE blk_cs = 0.0_dp END IF local_cs_row = local_cs_row + blk_cs END IF END DO local_cs = local_cs + local_cs_row END DO checksum = local_cs IF (.NOT. nocomm) THEN CALL mp_sum(local_cs, dbcsr_mp_group(dbcsr_distribution_mp( & matrix%dist))) checksum = local_cs END IF CALL timestop(handle) END FUNCTION dbcsr_checksum PURE FUNCTION pd_blk_cs(ld, od, DATA, tr, ro, co) RESULT(pd_cs) INTEGER, INTENT(IN) :: ld, od REAL(KIND=dp), DIMENSION(ld, od), INTENT(IN) :: DATA LOGICAL, INTENT(IN) :: tr INTEGER, INTENT(IN) :: ro, co REAL(KIND=dp) :: pd_cs INTEGER :: c, cs, r, rs pd_cs = 0.0_dp rs = ld; cs = od IF (tr) THEN CALL swap(rs, cs) DO r = 1, rs DO c = 1, cs pd_cs = pd_cs + DATA(c, r)*LOG(ABS(REAL((ro + r - 1), KIND=dp)*REAL((co + c - 1), KIND=dp))) END DO END DO ELSE DO c = 1, cs DO r = 1, rs pd_cs = pd_cs + DATA(r, c)*LOG(ABS(REAL((ro + r - 1), KIND=dp)*REAL((co + c - 1), KIND=dp))) END DO END DO END IF END FUNCTION pd_blk_cs SUBROUTINE dbcsr_verify_matrix(m, verbosity, local) !! Verify the correctness of a BCSR matrix. TYPE(dbcsr_type), INTENT(IN) :: m !! bcsr matrix INTEGER, INTENT(IN), OPTIONAL :: verbosity !! how detailed errors are; 0=nothing; 1=summary at end if matrix not consistent; 2=also individual errors; 3=always print !! info about matrix; >3=even more info LOGICAL, INTENT(IN), OPTIONAL :: local !! no global communication CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_verify_matrix', r = moduleN//':'//routineN INTEGER :: bc, blk, blk_p, br, & data_size_referenced, dbg, handle, i, & mb, mn, n, n_have_blocks_local, & n_have_blocks_total, prev_br INTEGER(KIND=int_8) :: n_full_blocks_total INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size LOGICAL :: nocomm REAL(KIND=dp) :: sparsity_total ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) dbg = 2 nocomm = .FALSE. IF (PRESENT(local)) nocomm = local IF (PRESENT(verbosity)) dbg = verbosity IF (dbg .GE. 3) WRITE (*, '(1X,A,A,A,3(L1))') r//'Matrix name: ', m%name, & " of types ", m%symmetry, m%negate_real, & m%negate_imaginary IF (dbg .GE. 3) THEN WRITE (*, '(1X,A,I5,"x",I5,A,I5,"x",I5)') r//' Size blocked', & m%nblkrows_total, m%nblkcols_total, ", full ", & m%nfullrows_total, m%nfullcols_total END IF row_blk_size => array_data(m%row_blk_size) col_blk_size => array_data(m%col_blk_size) ! IF (.NOT. dbcsr_has_symmetry(m)) THEN n_full_blocks_total = INT(m%nblkrows_total, KIND=int_8)*INT(m%nblkcols_total, KIND=int_8) ELSE IF (m%nblkrows_total /= m%nblkcols_total) & DBCSR_ABORT('Symmetric matrix is not square') n_full_blocks_total = INT(m%nblkrows_total, KIND=int_8)*(m%nblkrows_total + 1)/2 END IF n_have_blocks_local = m%nblks 2045 FORMAT(I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5) 2047 FORMAT(I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7, 1X, I7) IF (dbg .GE. 4) THEN WRITE (*, '(1X,A)') r//' index=' WRITE (*, 2045) m%index(:dbcsr_num_slots) END IF IF (m%index(1) .LE. 0) & DBCSR_ABORT('Index size 0') DO i = dbcsr_slot_row_p, dbcsr_num_slots !IF(m%index(i) .LE. 0) & ! DBCSR_ABORT('Index member is 0') IF (.NOT. (i .EQ. dbcsr_slot_col_i .OR. i .EQ. dbcsr_slot_blk_p)) THEN IF (m%index(i) > m%index(1)) & DBCSR_ABORT('Index member is greater than size') END IF END DO ! IF (dbg .GE. 4) WRITE (*, *) r//' row_p extents', m%index(dbcsr_slot_row_p + 1), & m%index(dbcsr_slot_row_p), SIZE(m%row_p) IF (m%index(dbcsr_slot_row_p + 1) - m%index(dbcsr_slot_row_p) + 1 /= m%nblkrows_total + 1) & DBCSR_ABORT('Size of row_p index inconsistent with number of rows') IF (SIZE(m%row_p) /= m%nblkrows_total + 1) & DBCSR_ABORT('Size of row_p inconsistent with number of rows') ! IF (dbg .GE. 4) WRITE (*, *) r//' col_i extents', m%index(dbcsr_slot_col_i + 1), & m%index(dbcsr_slot_col_i), SIZE(m%col_i) IF (m%index(dbcsr_slot_col_i + 1) - m%index(dbcsr_slot_col_i) + 1 /= m%nblks) & DBCSR_ABORT('Size of col_i index inconsistent with number of blocks') IF (SIZE(m%col_i) /= m%nblks) & DBCSR_ABORT('Size of col inconsistent with number of blocks') ! IF (dbg .GE. 4) WRITE (*, *) r//' blk_p extents', m%index(dbcsr_slot_blk_p + 1), & m%index(dbcsr_slot_blk_p), SIZE(m%blk_p) IF (m%index(dbcsr_slot_blk_p + 1) - m%index(dbcsr_slot_blk_p) + 1 /= m%nblks) & DBCSR_ABORT('Size of blk_p index inconsistent with number of blocks') IF (SIZE(m%col_i) /= m%nblks) & DBCSR_ABORT('Size of blk_p inconsistent with number of blocks') ! IF (SIZE(row_blk_size) /= m%nblkrows_total) & DBCSR_ABORT('Row block size array inconsistent with number of blocked rows') IF (SIZE(col_blk_size) /= m%nblkcols_total) & DBCSR_ABORT('Column block size array inconsistent with number of blocked columns') ! IF (dbg .GE. 4) THEN WRITE (*, '(1X,A,I7,A,I7)') r//' nze=', m%nze, 'data size', & dbcsr_data_get_size(m%data_area) END IF data_size_referenced = dbcsr_data_get_size_referenced(m%data_area) !This tends to be too verbose and usually untrue for symmetric !matrices. !IF(dbcsr_get_data_size(m%data_area) < m%nze) & ! DBCSR_ABORT('Data storage may be too small.') IF (dbg .GE. 5) THEN WRITE (*, '(1X,A,I7,A)') r//' size=', SIZE(m%row_p), ' row_p=' WRITE (*, 2047) m%row_p(1:m%nblkrows_total + 1) WRITE (*, '(1X,A)') r//' col_i=' WRITE (*, 2047) m%col_i(1:m%nblks) WRITE (*, '(1X,A)') r//' blk_p=' WRITE (*, 2047) m%blk_p(1:m%nblks) END IF prev_br = 0 DO br = 1, m%nblkrows_total IF (m%row_p(br) < 0) DBCSR_ABORT('row_p less than zero') IF (br .GT. 1) THEN IF (m%row_p(br) < m%row_p(prev_br)) DBCSR_ABORT('row_p decreases') END IF mb = row_blk_size(br) IF (mb < 0) & DBCSR_ABORT('Row blocked size is negative') DO blk = m%row_p(br) + 1, m%row_p(br + 1) IF (blk < 0) DBCSR_ABORT('Block number is zero') IF (blk > m%nblks) DBCSR_ABORT('Block number too high') bc = m%col_i(blk) IF (dbg .GE. 5) THEN WRITE (*, '(1X,A,I7,"(",I5,",",I5,")")') r//' block', blk, br, bc END IF IF (bc .LE. 0) DBCSR_ABORT('col_i is zero') IF (bc > m%nblkcols_total) DBCSR_ABORT('col_i too high') n = col_blk_size(bc) IF (n < 0) DBCSR_ABORT('Column blocked size is negative') blk_p = m%blk_p(blk) mn = mb*n !IF(blk_p.LE.0) DBCSR_ABORT('Block pointer is negative') !IF(blk_p > m%nze) & ! DBCSR_ABORT('Block pointer too large') !IF(blk_p+mn-1 > m%nze) & ! DBCSR_ABORT('Block extends too far') IF (mn .GT. 0 .AND. ABS(blk_p) > data_size_referenced) & DBCSR_ABORT("Block pointer pointso outside of declared referenced area") IF (ABS(blk_p) + mn - 1 > data_size_referenced) & DBCSR_ABORT("Block extends outside of declared referenced area") END DO prev_br = br END DO IF (dbg .GE. 3 .AND. .NOT. nocomm) THEN CALL mp_sum(n_have_blocks_local, dbcsr_mp_group(dbcsr_distribution_mp( & m%dist))) n_have_blocks_total = n_have_blocks_local sparsity_total = REAL(n_have_blocks_total, KIND=dp) & /REAL(n_full_blocks_total, KIND=dp)*100.0_dp !WRITE(*,FMT='(30A,F5.1,A)')r//' Sparsity: ', sparsity_total,'%' WRITE (*, FMT='(1X,A,F5.1,A)') r//' Non-sparsity: ', & sparsity_total, '%' END IF CALL timestop(handle) END SUBROUTINE dbcsr_verify_matrix PURE SUBROUTINE count_bins(nelements, bins, nbins, bin_counts) INTEGER, INTENT(IN) :: nelements INTEGER, DIMENSION(:), INTENT(IN) :: bins INTEGER, INTENT(IN) :: nbins INTEGER, DIMENSION(1:nbins), INTENT(OUT) :: bin_counts INTEGER :: bin, i, i0, i1 ! PURE: DBCSR_ASSERT(nelements .EQ. SIZE(bins)) bin_counts(:) = 0 i0 = LBOUND(bins, 1) i1 = i0 + nelements - 1 DO i = i0, i1 bin = bins(i) bin_counts(bin) = bin_counts(bin) + 1 END DO END SUBROUTINE count_bins SUBROUTINE map_most_common(array, most_common_map, nmost_common, & most_common_elements, size_limit, max_val) !! Makes a lookup table from the most common elements. !! !! Lookup table !! The lookup table is indexed by the most common array values !! (i.e., block sizes). Its values are the order of their frequency. INTEGER, DIMENSION(:), INTENT(IN) :: array !! Array for which to find the most common elements. INTEGER(KIND=int_4), DIMENSION(:), POINTER :: most_common_map !! Ranking of the most common elements in array INTEGER, INTENT(IN) :: nmost_common !! The number of most common elements INTEGER, DIMENSION(:), INTENT(OUT) :: most_common_elements !! The most common elements in array INTEGER, INTENT(IN) :: size_limit !! Limit maximum size to this value INTEGER, INTENT(OUT) :: max_val INTEGER :: i, max_val_l, nmc INTEGER, ALLOCATABLE, DIMENSION(:) :: permutation, size_counts ! --------------------------------------------------------------------------- IF (SIZE(array) .GT. 0) THEN max_val = MAXVAL(array) max_val_l = MIN(MIN(size_limit, max_val), INT(HUGE(most_common_map))) ELSE max_val = 0 max_val_l = 0 END IF ! Count the frequency of all block sizes up to max_val_l. ALLOCATE (size_counts(0:max_val_l)) ALLOCATE (permutation(0:max_val_l)) size_counts = 0 permutation = 0 DO i = 1, SIZE(array) ! Counts are decreased to easily get a reverse sort order. IF (array(i) .LE. max_val_l) & size_counts(array(i)) = size_counts(array(i)) - 1 END DO IF (SIZE(array) .GT. 0) THEN CALL sort(size_counts, max_val_l + 1, permutation) END IF ! Limiting nmc to max_val_l prevents out-of-bounds. nmc = MIN(nmost_common, max_val_l) ! Determine the biggest block size and allocate the map. ALLOCATE (most_common_map(0:max_val_l)) ! Create the mapping from block size to order. most_common_map = nmost_common + 1 DO i = 1, nmc most_common_map(permutation(i - 1) - 1) = i END DO ! Copy the most common elements most_common_elements(:) = 0 most_common_elements(1:nmc) = permutation(0:nmc - 1) - 1 DEALLOCATE (size_counts) DEALLOCATE (permutation) END SUBROUTINE map_most_common END MODULE dbcsr_dist_util dbcsr-2.8.0/src/mm/000077500000000000000000000000001472627742600140375ustar00rootroot00000000000000dbcsr-2.8.0/src/mm/PACKAGE000066400000000000000000000003571472627742600150220ustar00rootroot00000000000000{ "description": "Matrix matrix multiplication", "archive": "libdbcsr", "requires": ["../mpi", "../base", "../core", "../acc", "../data", "../dist", "../block", "../ops", "../acc/libsmm_acc", "../utils", "../work"], "implicit": "SMM_.*" } dbcsr-2.8.0/src/mm/dbcsr_acc_operations.F000066400000000000000000000207331472627742600203210ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_acc_operations !! Accelerator support for DBCSR USE ISO_C_BINDING, ONLY: C_INT, & C_PTR, & C_CHAR, & C_LOC USE dbcsr_acc_devmem, ONLY: acc_devmem_cptr, & acc_devmem_type USE dbcsr_acc_stream, ONLY: acc_stream_cptr, & acc_stream_type, & acc_stream_synchronize USE dbcsr_config, ONLY: max_kernel_dim USE dbcsr_mm_types, ONLY: dbcsr_ps_width USE dbcsr_kinds, ONLY: real_8, dp USE dbcsr_types, ONLY: dbcsr_type_real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE LOGICAL, PARAMETER :: careful_mod = .FALSE. PUBLIC :: dbcsr_acc_do_mm_stack, dbcsr_acc_transpose #if defined (__DBCSR_ACC) INTERFACE FUNCTION libsmm_acc_process_cu(param_stack_host, param_stack_dev, stack_size, & data_type, a_data, b_data, c_data, m_max, & n_max, k_max, max_kernel_dim, def_mnk, & stack_stream_ptr, c_stream_ptr) & RESULT(istat) & BIND(C, name="libsmm_acc_process") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: param_stack_host TYPE(C_PTR), INTENT(IN), VALUE :: param_stack_dev INTEGER(KIND=C_INT), INTENT(IN), VALUE :: stack_size, data_type TYPE(C_PTR), INTENT(IN), VALUE :: a_data, b_data, c_data INTEGER(KIND=C_INT), INTENT(IN), VALUE :: m_max, n_max, k_max INTEGER(KIND=C_INT), INTENT(IN), VALUE :: max_kernel_dim, def_mnk TYPE(C_PTR), VALUE :: stack_stream_ptr, c_stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION libsmm_acc_process_cu FUNCTION libsmm_acc_transpose_cu(trs_stack, offset, nblks, buffer, & data_type, m, n, max_kernel_dim, stream_ptr) & RESULT(istat) & BIND(C, name="libsmm_acc_transpose") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: trs_stack INTEGER(KIND=C_INT), INTENT(IN), VALUE :: offset, nblks TYPE(C_PTR), INTENT(IN), VALUE :: buffer INTEGER(KIND=C_INT), INTENT(IN), VALUE :: data_type, m, n INTEGER(KIND=C_INT), INTENT(IN), VALUE :: max_kernel_dim TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION libsmm_acc_transpose_cu END INTERFACE #endif CONTAINS SUBROUTINE dbcsr_acc_do_mm_stack(param_stack_host, param_stack_dev, stack_size, data_type, & a_data, b_data, c_data, m_max, n_max, k_max, def_mnk, & stack_stream, c_stream, success, generated_acc_untuned) !! Launch an accelerated kernel for processing a stack. INTEGER, DIMENSION(:, :), TARGET, INTENT(IN) :: param_stack_host TYPE(acc_devmem_type), INTENT(IN) :: param_stack_dev INTEGER, INTENT(IN) :: stack_size INTEGER, INTENT(IN) :: data_type TYPE(acc_devmem_type), INTENT(IN) :: a_data, b_data TYPE(acc_devmem_type), INTENT(INOUT) :: c_data INTEGER, INTENT(IN) :: m_max, n_max, k_max LOGICAL, INTENT(IN) :: def_mnk TYPE(acc_stream_type), INTENT(IN) :: stack_stream, c_stream LOGICAL, INTENT(INOUT) :: success, generated_acc_untuned #if ! defined (__DBCSR_ACC) MARK_USED(param_stack_host) MARK_USED(param_stack_dev) MARK_USED(stack_size) MARK_USED(data_type) MARK_USED(a_data) MARK_USED(b_data) MARK_USED(c_data) MARK_USED(m_max) MARK_USED(n_max) MARK_USED(k_max) MARK_USED(def_mnk) MARK_USED(stack_stream) MARK_USED(c_stream) MARK_USED(success) MARK_USED(generated_acc_untuned) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_acc_do_mm_stack' INTEGER :: error_handle, istat INTEGER(KIND=C_INT) :: mnk INTEGER, DIMENSION(:, :), POINTER :: param_stack_host_ptr param_stack_host_ptr => param_stack_host(:, :) IF (careful_mod) CALL timeset(routineN, error_handle) mnk = 0 IF (def_mnk) mnk = 1 ! Call batched matrix-matrix multiplication in libsmm_acc istat = libsmm_acc_process_cu(C_LOC(param_stack_host_ptr), & acc_devmem_cptr(param_stack_dev), & INT(stack_size, KIND=C_INT), & INT(data_type, KIND=C_INT), & acc_devmem_cptr(a_data), & acc_devmem_cptr(b_data), & acc_devmem_cptr(c_data), & INT(m_max, KIND=C_INT), & INT(n_max, KIND=C_INT), & INT(k_max, KIND=C_INT), & INT(max_kernel_dim, KIND=C_INT), & mnk, acc_stream_cptr(stack_stream), acc_stream_cptr(c_stream)) ! IF (istat == -10) DBCSR_ABORT("Data type not supported with GPU backend.") ! IF (istat == -20) DBCSR_ABORT("GPU kernel not JIT-ed.") success = (istat .GE. 0) ! false if no suitable kernel was found generated_acc_untuned = (istat == 10) ! Generated default untuned kernel IF (careful_mod) CALL timestop(error_handle) #endif END SUBROUTINE dbcsr_acc_do_mm_stack SUBROUTINE dbcsr_acc_transpose(trs_stack, offset, nblks, data_type, buffer, m, n, stream) !! Launch an accelerated transpose kernel TYPE(acc_devmem_type), INTENT(IN) :: trs_stack INTEGER, INTENT(IN) :: offset INTEGER, INTENT(IN) :: nblks INTEGER, INTENT(IN) :: data_type TYPE(acc_devmem_type), INTENT(IN) :: buffer INTEGER, INTENT(IN) :: m, n TYPE(acc_stream_type), INTENT(IN) :: stream #if ! defined (__DBCSR_ACC) MARK_USED(trs_stack) MARK_USED(offset) MARK_USED(nblks) MARK_USED(data_type) MARK_USED(buffer) MARK_USED(m) MARK_USED(n) MARK_USED(stream) DBCSR_ABORT("__DBCSR_ACC not compiled in.") #else CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_acc_transpose' INTEGER :: error_handle, istat IF (careful_mod) CALL timeset(routineN, error_handle) istat = 0 ! Call batched in-place transpose in libsmm_acc IF (m .LE. max_kernel_dim .AND. & n .LE. max_kernel_dim) THEN istat = libsmm_acc_transpose_cu(acc_devmem_cptr(trs_stack), & INT(offset, KIND=C_INT), & INT(nblks, KIND=C_INT), & acc_devmem_cptr(buffer), & INT(data_type, KIND=C_INT), & INT(m, KIND=C_INT), & INT(n, KIND=C_INT), & INT(max_kernel_dim, KIND=C_INT), & acc_stream_cptr(stream)) END IF IF (istat /= 0) DBCSR_ABORT("something went wrong.") IF (careful_mod) CALL timestop(error_handle) #endif END SUBROUTINE dbcsr_acc_transpose END MODULE dbcsr_acc_operations dbcsr-2.8.0/src/mm/dbcsr_mm.F000066400000000000000000001430611472627742600157410ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm !! Entry point of the dbcsr matrix-matrix multiplication. !! Modification history: !! - 2016-08 Code organization (Alfio Lazzaro). USE dbcsr_acc_device, ONLY: dbcsr_acc_clear_errors USE dbcsr_acc_stream, ONLY: acc_stream_associated, & acc_stream_create, & acc_stream_destroy USE dbcsr_array_types, ONLY: array_data, & array_equality, & array_hold, & array_i1d_obj, & array_nullify, & array_release USE dbcsr_config, ONLY: dbcsr_cfg, & dbcsr_set_config, & default_resize_factor, & use_acc USE dbcsr_data_methods, ONLY: dbcsr_data_set_size_referenced, & dbcsr_scalar_are_equal, & dbcsr_scalar_one, & dbcsr_scalar_zero USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_get_num_images_1d, & dbcsr_distribution_has_threads, dbcsr_distribution_hold, dbcsr_distribution_make_threads, & dbcsr_distribution_mp, dbcsr_distribution_ncols, dbcsr_distribution_no_threads, & dbcsr_distribution_nrows, dbcsr_distribution_release, dbcsr_distribution_row_dist USE dbcsr_dist_util, ONLY: dbcsr_checksum, & dbcsr_verify_matrix USE dbcsr_index_operations, ONLY: dbcsr_make_index_canonical USE dbcsr_io, ONLY: dbcsr_print USE dbcsr_kinds, ONLY: dp, & int_8, & real_8 USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mem_methods, ONLY: dbcsr_mempool_clear, & dbcsr_mempool_destruct, & dbcsr_mempool_limit_capacity, & dbcsr_memtype_setup USE dbcsr_methods, ONLY: & dbcsr_col_block_offsets, dbcsr_col_block_sizes, dbcsr_destroy_array, dbcsr_distribution, & dbcsr_get_matrix_type, dbcsr_has_symmetry, dbcsr_image_dist_release, dbcsr_nblkcols_total, & dbcsr_nfullcols_total, dbcsr_nfullrows_total, dbcsr_release, dbcsr_release_locals, & dbcsr_row_block_offsets, dbcsr_get_data_type USE dbcsr_mm_3D, ONLY: buffers_release, & dbcsr_make_buffers, & get_max_layers_3D, & make_layers_3D_C_reduction, & multiply_3D, & release_layers_3D_C_reduction, & request_sync_mult USE dbcsr_mm_cannon, ONLY: make_m2s, & multiply_cannon, & multiply_cannon_g2g USE dbcsr_mm_common, ONLY: & dbcsr_mpi_statistics, max_memory, memtype_abpanel_1, memtype_abpanel_2, & memtype_mpi_buffer, memtype_mpi_product, memtype_product_wm, memtype_trsbuffer_1, & memtype_normsbuf, memtype_offsetsbuf, memtype_nelemsbuf, & memtype_trsbuffer_2, num_multiplications, stream_1, stream_2 USE dbcsr_mm_dist_operations, ONLY: dbcsr_create_image_dist, & dbcsr_make_dists_dense, & dbcsr_reset_locals, & make_sizes_dense USE dbcsr_mm_multrec, ONLY: dbcsr_mm_multrec_lib_finalize, & dbcsr_mm_multrec_lib_init USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, & dbcsr_mp_npcols, & dbcsr_mp_nprows, & dbcsr_mp_numnodes USE dbcsr_mpiwrap, ONLY: mp_get_library_version, & mp_isync, & mp_max, & mp_max_library_version_string, & mp_min, & mp_request_null, & mp_sum, & mp_wait, mp_comm_type USE dbcsr_operations, ONLY: dbcsr_conjg, & dbcsr_copy, & dbcsr_get_occupation, & dbcsr_may_be_dense, & dbcsr_scale USE dbcsr_string_utilities, ONLY: uppercase USE dbcsr_transformations, ONLY: dbcsr_make_dense, & dbcsr_make_undense, & dbcsr_make_untransposed_blocks, & dbcsr_new_transposed USE dbcsr_types, ONLY: & dbcsr_2d_array_type, dbcsr_conjugate_transpose, dbcsr_distribution_obj, & dbcsr_imagedistribution_obj, dbcsr_mp_obj, dbcsr_mpi_size_limits, dbcsr_no_transpose, & dbcsr_scalar_type, dbcsr_transpose, dbcsr_type, dbcsr_type_antisymmetric, & dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_add_wm_from_matrix, & dbcsr_finalize, & dbcsr_work_create USE dbcsr_mm_sched, ONLY: dbcsr_mm_sched_print_statistics #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm' LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. REAL, PRIVATE, SAVE :: marketing_flops = 0 PUBLIC :: dbcsr_multiply_lib_init, dbcsr_multiply_lib_finalize PUBLIC :: dbcsr_multiply_print_statistics PUBLIC :: dbcsr_multiply_clear_mempools PUBLIC :: dbcsr_multiply_generic CONTAINS SUBROUTINE dbcsr_multiply_lib_init() !! Initialize the library INTEGER :: ithread, nthreads nthreads = 1; ithread = 0 !$ nthreads = OMP_GET_NUM_THREADS(); ithread = OMP_GET_THREAD_NUM() CALL dbcsr_mm_multrec_lib_init() !$OMP MASTER dbcsr_mpi_statistics%last_mpi_ranks_used = 0 dbcsr_mpi_statistics%nimages = -1 dbcsr_mpi_statistics%nexchanged = 0 dbcsr_mpi_statistics%data_size = 0 dbcsr_mpi_statistics%data_size(:, 2) = HUGE(dbcsr_mpi_statistics%data_size(1, 2)) dbcsr_mpi_statistics%data_size_breakdown = 0 marketing_flops = 0 max_memory = 0 ALLOCATE (memtype_product_wm(0:nthreads - 1)) !$OMP END MASTER !$OMP BARRIER ! Each thread has its own working-matrix and its own mempool ALLOCATE (memtype_product_wm(ithread)%p) CALL dbcsr_memtype_setup(memtype_product_wm(ithread)%p, has_pool=dbcsr_cfg%use_mempools_cpu%val .OR. use_acc()) CALL dbcsr_mempool_limit_capacity(memtype_product_wm(ithread)%p%pool, capacity=MAX(1, dbcsr_cfg%num_layers_3D%val)) END SUBROUTINE dbcsr_multiply_lib_init SUBROUTINE dbcsr_multiply_lib_finalize() !! Finalize the library CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_multiply_lib_finalize' INTEGER :: error_handle, ithread CALL timeset(routineN, error_handle) CALL dbcsr_mm_multrec_lib_finalize() ithread = 0 !$ ithread = omp_get_thread_num() ! Each thread has its own working-matrix and its own mempool IF (ASSOCIATED(memtype_product_wm(ithread)%p%pool)) & CALL dbcsr_mempool_destruct(memtype_product_wm(ithread)%p%pool) DEALLOCATE (memtype_product_wm(ithread)%p) !$OMP BARRIER !$OMP MASTER DEALLOCATE (memtype_product_wm) ! Deallocate buffers CALL buffers_release() ! Release 3D communicators CALL release_layers_3D_C_reduction(release_buffers=.TRUE.) IF (ASSOCIATED(memtype_trsbuffer_1%pool)) & CALL dbcsr_mempool_destruct(memtype_trsbuffer_1%pool) IF (ASSOCIATED(memtype_trsbuffer_2%pool)) & CALL dbcsr_mempool_destruct(memtype_trsbuffer_2%pool) IF (ASSOCIATED(memtype_normsbuf%pool)) & CALL dbcsr_mempool_destruct(memtype_normsbuf%pool) IF (ASSOCIATED(memtype_offsetsbuf%pool)) & CALL dbcsr_mempool_destruct(memtype_offsetsbuf%pool) IF (ASSOCIATED(memtype_nelemsbuf%pool)) & CALL dbcsr_mempool_destruct(memtype_nelemsbuf%pool) IF (ASSOCIATED(memtype_abpanel_1%pool)) & CALL dbcsr_mempool_destruct(memtype_abpanel_1%pool) IF (ASSOCIATED(memtype_abpanel_2%pool)) & CALL dbcsr_mempool_destruct(memtype_abpanel_2%pool) IF (ASSOCIATED(memtype_mpi_product%pool)) & CALL dbcsr_mempool_destruct(memtype_mpi_product%pool) IF (acc_stream_associated(stream_1)) & CALL acc_stream_destroy(stream_1) IF (acc_stream_associated(stream_2)) & CALL acc_stream_destroy(stream_2) !$OMP END MASTER CALL timestop(error_handle) END SUBROUTINE dbcsr_multiply_lib_finalize SUBROUTINE dbcsr_multiply_print_statistics(group, output_unit) !! Print statistics TYPE(mp_comm_type), INTENT(IN) :: group INTEGER, INTENT(IN) :: output_unit INTEGER(KIND=int_8) :: total_nexchanged INTEGER(KIND=int_8), & DIMENSION(SIZE(dbcsr_mpi_size_limits) + 1, 2, 2) :: total_recv_breakdown REAL :: average, total_marketing_flops, & total_max_memory REAL, DIMENSION(2) :: max_recv_data, min_recv_data, & total_recv_data INTEGER :: ilimit, isqrt, isqrt2 CHARACTER(len=1000) :: msg call dbcsr_mm_sched_print_statistics(group, output_unit) total_max_memory = max_memory CALL mp_max(total_max_memory, group) total_marketing_flops = marketing_flops CALL mp_sum(total_marketing_flops, group) total_nexchanged = dbcsr_mpi_statistics%nexchanged CALL mp_sum(total_nexchanged, group) total_recv_data(:) = dbcsr_mpi_statistics%data_size(:, 1) CALL mp_sum(total_recv_data, group) min_recv_data(:) = dbcsr_mpi_statistics%data_size(:, 2) CALL mp_min(min_recv_data, group) max_recv_data(:) = dbcsr_mpi_statistics%data_size(:, 3) CALL mp_max(max_recv_data, group) IF (dbcsr_mpi_statistics%nexchanged .GT. 0) THEN average = SUM(total_recv_data(:))/REAL(total_nexchanged) ELSE average = 0 min_recv_data = 0 END IF total_recv_breakdown(:, :, :) = dbcsr_mpi_statistics%data_size_breakdown(:, :, :) CALL mp_sum(total_recv_breakdown, group) IF (output_unit > 0) THEN WRITE (output_unit, '(A,T30,EN20.6)') " marketing flops", total_marketing_flops IF (dbcsr_mpi_statistics%nimages .GT. 0) THEN WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("-", 79) WRITE (output_unit, '(A,T30,I20)') " # multiplications", num_multiplications WRITE (output_unit, '(A,T30,EN20.6)') " max memory usage/rank", total_max_memory WRITE (output_unit, '(A,T30,I20)') " # max total images/rank", dbcsr_mpi_statistics%nimages WRITE (output_unit, '(A,T30,I20)') " # max 3D layers", get_max_layers_3D() WRITE (output_unit, '(A,T30,I20)') " # MPI messages exchanged", total_nexchanged IF (total_nexchanged > 0) THEN ! omit noisy output in single-node case WRITE (output_unit, '(A)') " MPI messages size (bytes):" WRITE (output_unit, '(A,T30,EN20.6)') " total size", & SUM(total_recv_data(:)) WRITE (output_unit, '(A,T30,EN20.6)') " min size", & MINVAL(min_recv_data(:)) WRITE (output_unit, '(A,T30,EN20.6)') " max size", & MAXVAL(max_recv_data(:)) WRITE (output_unit, '(A,T30,EN20.6)') " average size", average WRITE (output_unit, '(A)') " MPI breakdown and total messages size (bytes):" WRITE (output_unit, '(A,I8,T40,I10,T55,I20)') " size <= ", dbcsr_mpi_size_limits(1), & SUM(total_recv_breakdown(1, 1, :)), SUM(total_recv_breakdown(1, 2, :)) DO ilimit = 2, SIZE(dbcsr_mpi_size_limits) WRITE (output_unit, '(A,I8,A,I8,T40,I10,T55,I20)') " ", dbcsr_mpi_size_limits(ilimit - 1), & " < size <= ", dbcsr_mpi_size_limits(ilimit), & SUM(total_recv_breakdown(ilimit, 1, :)), SUM(total_recv_breakdown(ilimit, 2, :)) END DO ilimit = SIZE(dbcsr_mpi_size_limits) WRITE (output_unit, '(A,I8,A,T40,I10,T55,I20)') " ", dbcsr_mpi_size_limits(ilimit), & " < size ", SUM(total_recv_breakdown(ilimit + 1, 1, :)), SUM(total_recv_breakdown(ilimit + 1, 2, :)) END IF END IF isqrt = NINT(SQRT(REAL(dbcsr_mpi_statistics%last_mpi_ranks_used, KIND=real_8))) isqrt2 = NINT(SQRT(REAL(dbcsr_mpi_statistics%last_mpi_ranks_used*2, KIND=real_8))) IF (isqrt*isqrt .NE. dbcsr_mpi_statistics%last_mpi_ranks_used) THEN WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("-", 79) WRITE (UNIT=msg, FMT="(A,I0,A,2(I0,1X))") & "Using a non-square number of MPI ranks might lead to poor performance."// & " Used ranks: ", dbcsr_mpi_statistics%last_mpi_ranks_used, & " Suggested: ", isqrt**2, isqrt2**2 DBCSR_WARN(msg) END IF END IF END SUBROUTINE dbcsr_multiply_print_statistics SUBROUTINE dbcsr_multiply_clear_mempools() !! Deallocate memory contained in mempools INTEGER :: ithread ithread = 0 !$ ithread = omp_get_thread_num() ! Each thread has its own working-matrix and its own mempool IF (ASSOCIATED(memtype_product_wm(ithread)%p%pool)) & CALL dbcsr_mempool_clear(memtype_product_wm(ithread)%p%pool) !$OMP MASTER IF (ASSOCIATED(memtype_trsbuffer_1%pool)) & CALL dbcsr_mempool_clear(memtype_trsbuffer_1%pool) IF (ASSOCIATED(memtype_trsbuffer_2%pool)) & CALL dbcsr_mempool_clear(memtype_trsbuffer_2%pool) IF (ASSOCIATED(memtype_normsbuf%pool)) & CALL dbcsr_mempool_clear(memtype_normsbuf%pool) IF (ASSOCIATED(memtype_offsetsbuf%pool)) & CALL dbcsr_mempool_clear(memtype_offsetsbuf%pool) IF (ASSOCIATED(memtype_nelemsbuf%pool)) & CALL dbcsr_mempool_clear(memtype_nelemsbuf%pool) IF (ASSOCIATED(memtype_abpanel_1%pool)) & CALL dbcsr_mempool_clear(memtype_abpanel_1%pool) IF (ASSOCIATED(memtype_abpanel_2%pool)) & CALL dbcsr_mempool_clear(memtype_abpanel_2%pool) !$OMP END MASTER END SUBROUTINE dbcsr_multiply_clear_mempools SUBROUTINE dbcsr_multiply_generic(transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, & flop) !! Performs a multiplication of two dbcsr_type matrices, !! as C := alpha * op( A ) * op( B ) + beta * C. !! !! Matrices m_a and m_b are multiplied into the m_c product matrix. If the !! dist2d parameter is not specified, then a new distribution_2d is !! determined for it. !! !! Non-equal column dimensions of the right and product matrices !! The right and product matrix are allowed to have different !! (full) column dimensions. If they differ, there are certain !! peculiar behaviors, then the last_column is effectively set to !! the minimal of the two. !! !! Beta scaling of the right product matrix !! If the effective last_column is less than the full column !! dimension of the product matrix, then the scaling of the !! product matrix with beta is limited to the submatrix specified !! by last_column. !! !! Filtering !! The filter_eps parameter, if present, is used to filter the !! resulting matrix. The filtering criterion is whether the !! block-frobenius norm is less than the specified epsilon. !! One-the-fly filtering is done such that individual !! multiplications are skipped if the product of the frobenius !! norms of the left- and right-matrix blocks are less than the !! specified epsilon divided by the maximum number of possible !! multiplies in each row. In addition a final filtering is done !! as well with the same epsilon value. CHARACTER(LEN=1), INTENT(IN) :: transa, transb !! specifies the form of op( A ) to be used in the matrix multiplication transa = 'N' or 'n', op( A ) = A. transa = 'T' or !! 't', op( A ) = transpose(A). transa = 'C' or 'c', op( A ) = transpose(conjg(A)). !! specifies the form of op( B ) to be used in the matrix multiplication transb = 'N' or 'n', op( B ) = B. transb = 'T' or !! 't', op( B ) = transpose(B). transb = 'C' or 'c', op( B ) = transpose(conjg(B)). TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha !! scaling of product TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b !! left BCSR matrix !! right BCSR matrix TYPE(dbcsr_scalar_type), INTENT(IN) :: beta !! scaling of existing data TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c !! resulting BCSR product matrix. INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_column, & last_column, first_k, last_k !! first full row of limiting submatrix !! last full row of limiting submatrix !! first full column of limiting submatrix !! last full column of limiting submatrix !! first full column of limiting inner product !! last full column of limiting inner product LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity !! enforce the sparsity pattern of the existing product matrix; default is no REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps !! Filtering of the matrix INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop !! effective flop CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_multiply_generic' LOGICAL, PARAMETER :: dbg = .FALSE. REAL(real_8), PARAMETER :: make_dense_occ_thresh = 1.0_dp CHARACTER :: transa_l, transb_l INTEGER :: f_col, f_k, f_row, handle, handle2, ithread, l_col, l_k, l_row, & nimages_left_rows, nimages_match, nimages_right_cols, npcols, nprows, numnodes, & data_type, output_unit INTEGER(KIND=int_8) :: my_flop LOGICAL :: ab_dense, keep_product_data, keep_sparsity, product_reindex, release_tdist, & transpose_left, transpose_right, use_dense_mult, use_mempools, thread_dist_force REAL(KIND=dp) :: cs TYPE(array_i1d_obj) :: dense_col_sizes, dense_k_sizes, dense_row_sizes, k_vmap, m_map, & n_map, old_product_col_blk_offsets, old_product_col_blk_sizes, & old_product_row_blk_offsets, old_product_row_blk_sizes, & matrix_c_thread_dist TYPE(dbcsr_2d_array_type), POINTER :: m2s_left, m2s_right TYPE(dbcsr_distribution_obj) :: dense_product_distribution, & old_product_distribution TYPE(dbcsr_imagedistribution_obj) :: dense_rdist_left, dense_rdist_right, & rdist_left, rdist_right TYPE(dbcsr_mp_obj) :: mp_obj TYPE(dbcsr_type) :: matrix_left, matrix_right, product_matrix TYPE(mp_comm_type) :: comm CALL timeset(routineN, handle) IF (dbcsr_get_occupation(matrix_a) .GT. 1) & DBCSR_ABORT("Matrix A occupation > 1") IF (dbcsr_get_occupation(matrix_b) .GT. 1) & DBCSR_ABORT("Matrix B occupation > 1") IF (dbcsr_get_occupation(matrix_c) .GT. 1) & DBCSR_ABORT("Matrix C occupation > 1") CALL array_nullify(dense_k_sizes) CALL array_nullify(dense_col_sizes) CALL array_nullify(dense_row_sizes) ! Reset GPU errors IF (use_acc()) THEN CALL dbcsr_acc_clear_errors() END IF ! Check if RMA is used with OpenMPI, if so disabled it ! (OpenMPI has several bugs with RMA and it does not ! give any performance benefit) CALL check_openmpi_rma() use_mempools = dbcsr_cfg%use_mempools_cpu%val .OR. use_acc() ! setup driver-dependent memory-types and their memory-pools --------------- ! the ab_buffers are shared by all threads IF (use_acc()) THEN IF (.NOT. acc_stream_associated(stream_1)) THEN CALL acc_stream_create(stream_1, "MemCpy (odd ticks)") CALL acc_stream_create(stream_2, "MemCpy (even ticks)") END IF CALL dbcsr_memtype_setup(memtype_abpanel_1, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_1, & mpi=.TRUE., oversize_factor=default_resize_factor) CALL dbcsr_memtype_setup(memtype_abpanel_2, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_2, & mpi=.TRUE., oversize_factor=default_resize_factor) !TODO: ensure capacity 2/3? CALL dbcsr_memtype_setup(memtype_trsbuffer_1, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_1) CALL dbcsr_memtype_setup(memtype_trsbuffer_2, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_2) CALL dbcsr_memtype_setup(memtype_normsbuf, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_1) CALL dbcsr_memtype_setup(memtype_offsetsbuf, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_1) CALL dbcsr_memtype_setup(memtype_nelemsbuf, has_pool=.TRUE., & acc_hostalloc=.TRUE., acc_devalloc=.TRUE., acc_stream=stream_1) CALL dbcsr_mempool_limit_capacity(memtype_trsbuffer_1%pool, capacity=1) CALL dbcsr_mempool_limit_capacity(memtype_trsbuffer_2%pool, capacity=1) CALL dbcsr_mempool_limit_capacity(memtype_normsbuf%pool, capacity=1) CALL dbcsr_mempool_limit_capacity(memtype_offsetsbuf%pool, capacity=1) CALL dbcsr_mempool_limit_capacity(memtype_nelemsbuf%pool, capacity=1) END IF CALL dbcsr_memtype_setup(memtype_mpi_buffer, mpi=.TRUE.) CALL dbcsr_memtype_setup(memtype_mpi_product, mpi=.TRUE., has_pool=use_mempools) ! check parameters --------------------------------------------------------- transa_l = transa transb_l = transb CALL uppercase(transa_l) CALL uppercase(transb_l) IF (transa_l .NE. dbcsr_no_transpose .AND. & transa_l .NE. dbcsr_transpose .AND. & transa_l .NE. dbcsr_conjugate_transpose) & DBCSR_ABORT("Invalid transa_l = "//transa_l) IF (transb_l .NE. dbcsr_no_transpose .AND. & transb_l .NE. dbcsr_transpose .AND. & transb_l .NE. dbcsr_conjugate_transpose) & DBCSR_ABORT("Invalid transb_l = "//transb_l) IF (dbg) THEN WRITE (*, *) '========== MULTIPLICATION ========================' CALL dbcsr_verify_matrix(matrix_a) CALL dbcsr_verify_matrix(matrix_b) CALL dbcsr_verify_matrix(matrix_c) WRITE (*, *) routineN//" ABC checksums", & dbcsr_checksum(matrix_a), & dbcsr_checksum(matrix_b), & dbcsr_checksum(matrix_c) IF (dbg) THEN CALL dbcsr_print(matrix_a, nodata=.TRUE.) CALL dbcsr_print(matrix_b, nodata=.TRUE.) CALL dbcsr_print(matrix_c, nodata=.TRUE.) END IF END IF ! transpose/conjg left and/or right matrices if needed transpose_left = .FALSE. SELECT CASE (transa_l) CASE (dbcsr_no_transpose) matrix_left = matrix_a transpose_left = .FALSE. CASE (dbcsr_transpose) matrix_left = dbcsr_type() IF (dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_antisymmetric) THEN ! ! For antisymmetric matrix, we need to do a hard copy ! shallow_data_copy=.TRUE. does not handle properly antisymm matrices CALL dbcsr_new_transposed(matrix_left, matrix_a, & shallow_data_copy=.FALSE., redistribute=.FALSE., & transpose_distribution=.FALSE.) ELSE CALL dbcsr_new_transposed(matrix_left, matrix_a, & shallow_data_copy=.TRUE., redistribute=.FALSE., & transpose_distribution=.FALSE.) END IF transpose_left = .TRUE. CASE (dbcsr_conjugate_transpose) matrix_left = dbcsr_type() CALL dbcsr_new_transposed(matrix_left, matrix_a, & shallow_data_copy=.FALSE., redistribute=.FALSE., & transpose_distribution=.FALSE.) CALL dbcsr_conjg(matrix_left) transpose_left = .TRUE. CASE DEFAULT DBCSR_ABORT("wrong transa_l = "//transa_l) END SELECT transpose_right = .FALSE. SELECT CASE (transb_l) CASE (dbcsr_no_transpose) matrix_right = matrix_b transpose_right = .FALSE. CASE (dbcsr_transpose) matrix_right = dbcsr_type() IF (dbcsr_get_matrix_type(matrix_b) .EQ. dbcsr_type_antisymmetric) THEN ! ! For antisymmetric matrix, we need to do a hard copy ! shallow_data_copy=.TRUE. does not handle properly antisymm matrices CALL dbcsr_new_transposed(matrix_right, matrix_b, & shallow_data_copy=.FALSE., redistribute=.FALSE., & transpose_distribution=.FALSE.) ELSE CALL dbcsr_new_transposed(matrix_right, matrix_b, & shallow_data_copy=.TRUE., redistribute=.FALSE., & transpose_distribution=.FALSE.) END IF transpose_right = .TRUE. CASE (dbcsr_conjugate_transpose) matrix_right = dbcsr_type() CALL dbcsr_new_transposed(matrix_right, matrix_b, & shallow_data_copy=.FALSE., redistribute=.FALSE., & transpose_distribution=.FALSE.) CALL dbcsr_conjg(matrix_right) transpose_right = .TRUE. CASE DEFAULT DBCSR_ABORT("wrong transb_l = "//transb_l) END SELECT ! ! Ensure matrix compatibility. IF (.NOT. array_equality(matrix_c%row_blk_offset, matrix_left%row_blk_offset)) & DBCSR_ABORT("C/A rows not equal") IF (.NOT. array_equality(matrix_c%col_blk_offset, matrix_right%col_blk_offset)) & DBCSR_ABORT("C/B columns not equal") IF (.NOT. array_equality(matrix_left%col_blk_offset, matrix_right%row_blk_offset)) & DBCSR_ABORT("A cols/B rows not equal") ! ! No dense multiplication when filtering is used. use_dense_mult = dbcsr_cfg%mm_dense%val .AND. (.NOT. PRESENT(filter_eps)) ! mp_obj = dbcsr_distribution_mp(matrix_c%dist) numnodes = dbcsr_mp_numnodes(mp_obj) nprows = dbcsr_mp_nprows(mp_obj) npcols = dbcsr_mp_npcols(mp_obj) ! ! 3D layers CALL make_layers_3D_C_reduction(dbcsr_cfg%num_layers_3D%val, mp_obj) ! ! No dense multiplication when RMA is used. IF (dbcsr_cfg%use_mpi_rma%val) THEN use_dense_mult = .FALSE. END IF ! we skip dense multiply for (anti)symmetric matrices (slowdown for S/H * C) IF (use_dense_mult) THEN IF (dbcsr_has_symmetry(matrix_left) .OR. & dbcsr_has_symmetry(matrix_right)) THEN use_dense_mult = .FALSE. ELSE use_dense_mult = dbcsr_may_be_dense(matrix_left, make_dense_occ_thresh) & .AND. dbcsr_may_be_dense(matrix_right, make_dense_occ_thresh) END IF END IF ab_dense = use_dense_mult ! Use memory pools when no dense IF (.NOT. use_acc()) THEN CALL dbcsr_memtype_setup(memtype_abpanel_1, has_pool=.NOT. ab_dense .AND. use_mempools, mpi=.TRUE.) CALL dbcsr_memtype_setup(memtype_abpanel_2, has_pool=.NOT. ab_dense .AND. use_mempools, mpi=.TRUE.) END IF ! ! Submatrix selection f_row = 1 l_row = dbcsr_nfullrows_total(matrix_c) f_col = 1 l_col = dbcsr_nfullcols_total(matrix_c) f_k = 1 l_k = dbcsr_nfullcols_total(matrix_left) IF (PRESENT(first_row)) THEN IF (first_row .LT. 1 .OR. first_row .GT. dbcsr_nfullrows_total(matrix_c)) & DBCSR_ABORT("Invalid first row specified") f_row = first_row END IF IF (PRESENT(last_row)) THEN IF (last_row .GT. dbcsr_nfullrows_total(matrix_c)) & DBCSR_ABORT("Invalid last row specified") l_row = last_row END IF IF (PRESENT(first_column)) THEN IF (first_column .LT. 1 .OR. first_column .GT. dbcsr_nfullcols_total(matrix_c)) & DBCSR_ABORT("Invalid first col specified") f_col = first_column END IF IF (PRESENT(last_column)) THEN IF (last_column .GT. dbcsr_nfullcols_total(matrix_c)) & DBCSR_ABORT("Invalid last column specified (C)") IF (last_column .GT. dbcsr_nfullcols_total(matrix_right)) & DBCSR_ABORT("Invalid last column specified (B)") l_col = last_column END IF IF (PRESENT(first_k)) THEN IF (first_k .LT. 1 .OR. first_k .GT. dbcsr_nfullcols_total(matrix_left)) & DBCSR_ABORT("Invalid first k specified (A)") f_k = first_k END IF IF (PRESENT(last_k)) THEN IF (last_k .GT. dbcsr_nfullcols_total(matrix_left)) & DBCSR_ABORT("Invalid last k specified (A)") l_k = last_k END IF ! ! update statistics (we count marketing flops per MPI rank) dbcsr_mpi_statistics%last_mpi_ranks_used = numnodes marketing_flops = marketing_flops + & (2.0*(l_row - f_row + 1.0)*(l_col - f_col + 1.0)/numnodes)*(l_k - f_k + 1.0) ! ! Now optimize the default submatrix selection values away IF (f_row .EQ. 1) f_row = 0 IF (l_row .EQ. dbcsr_nfullrows_total(matrix_left)) l_row = 0 IF (f_col .EQ. 1) f_col = 0 ! The last column must be set if the right and product matrices ! differ. l_col = MIN(l_col, dbcsr_nfullcols_total(matrix_right)) l_col = MIN(l_col, dbcsr_nfullcols_total(matrix_c)) IF (f_col .LE. 1 .AND. & l_col .EQ. dbcsr_nfullcols_total(matrix_right) .AND. & dbcsr_nfullcols_total(matrix_right) .EQ. & dbcsr_nfullcols_total(matrix_c)) l_col = 0 IF (f_k .EQ. 1) f_k = 0 IF (l_k .EQ. dbcsr_nfullcols_total(matrix_left)) l_k = 0 IF (.NOT. PRESENT(last_column) .AND. & .NOT. array_equality(matrix_right%col_blk_size, & matrix_c%col_blk_size)) THEN l_col = MIN(dbcsr_nfullcols_total(matrix_right), & dbcsr_nfullcols_total(matrix_c)) END IF IF (f_row .GT. l_row .AND. l_row .GT. 0) & DBCSR_ABORT("Last row smaller than first row") IF (f_col .GT. l_col .AND. l_col .GT. 0) & DBCSR_ABORT("Last col smaller than first col") ! ! Product data needs to be retained when ! * beta != 0; or ! * there is column limiting (l_col > 0) and the limiting column ! is less than the number of full columns in the product matrix keep_sparsity = .FALSE. IF (PRESENT(retain_sparsity)) keep_sparsity = retain_sparsity ! keep_product_data = keep_sparsity & .OR. .NOT. dbcsr_scalar_are_equal(beta, dbcsr_scalar_zero(beta%data_type)) & .OR. (l_col .GT. 0 .AND. l_col .LT. dbcsr_nfullcols_total(matrix_c)) & .OR. (l_row .GT. 0 .AND. l_row .LT. dbcsr_nfullrows_total(matrix_c)) ! IF (.NOT. dbcsr_scalar_are_equal(beta, dbcsr_scalar_one(beta%data_type)) .AND. keep_product_data) THEN CALL dbcsr_scale(matrix_c, alpha_scalar=beta, & limits=(/f_row, l_row, f_col, l_col/)) END IF ! ! The index of the product matrix is twiddled into canonical form ! if it is (anti)symmetric (i.e., rows and columns are where the ! row/column distributions say they are). Doing this in advance ! makes the local multiply more efficient. IF (dbcsr_has_symmetry(matrix_c)) THEN product_reindex = .TRUE. ELSE product_reindex = .FALSE. END IF ! Product can not be made dense; however, A & B may still be made ! dense unless previously determined otherwise. IF (product_reindex .OR. keep_sparsity) THEN use_dense_mult = .FALSE. END IF ! ! The thread distribution must reflect the current (possibly ! dense) distribution thread_dist_force = .FALSE. IF (.NOT. dbcsr_distribution_has_threads(matrix_c%dist)) THEN release_tdist = .TRUE. CALL dbcsr_distribution_make_threads(matrix_c%dist) ELSE release_tdist = .FALSE. ! Make sure matrix_c thread dist == matrix_left thread dist ! This is currently a workaround IF (dbcsr_distribution_has_threads(matrix_left%dist)) THEN matrix_c_thread_dist = matrix_c%dist%d%thread_dist matrix_c%dist%d%thread_dist = matrix_left%dist%d%thread_dist CALL array_hold(matrix_left%dist%d%thread_dist) thread_dist_force = .TRUE. END IF END IF ! ! Compute number of images (rows and columns) nimages_left_rows = dbcsr_mp_nprows(dbcsr_distribution_mp(matrix_left%dist)) nimages_match = dbcsr_distribution_get_num_images_1d( & dbcsr_nfullcols_total(matrix_left), & dbcsr_nblkcols_total(matrix_left), & dbcsr_mp_nprows(dbcsr_distribution_mp(matrix_left%dist)), & dbcsr_mp_npcols(dbcsr_distribution_mp(matrix_left%dist))) nimages_right_cols = dbcsr_mp_npcols(dbcsr_distribution_mp(matrix_right%dist)) ! ! Create imaged distributions for the multiply. CALL dbcsr_create_image_dist(rdist_right, matrix_right%dist, & match_row_nbins=dbcsr_mp_npcols(dbcsr_distribution_mp(matrix_left%dist)), & match_col_nbins=npcols, & match_col_pdist=dbcsr_distribution_col_dist(matrix_c%dist), & nimages_rows=nimages_match, & nimages_cols=nimages_right_cols) ! CALL dbcsr_create_image_dist(rdist_left, matrix_left%dist, & match_row_pdist=dbcsr_distribution_row_dist(matrix_c%dist), & match_row_nbins=nprows, & match_col_pdist=dbcsr_distribution_row_dist(rdist_right%i%main), & match_col_idist=array_data(rdist_right%i%row_image), & match_col_nbins=dbcsr_mp_nprows(dbcsr_distribution_mp(matrix_right%dist)), & nimages_rows=nimages_left_rows, & nimages_cols=nimages_match) ! IF (ab_dense) THEN CALL dbcsr_make_dists_dense(dbcsr_distribution(matrix_c), & rdist_left, rdist_right, dense_product_distribution, & dense_rdist_left, dense_rdist_right,.NOT. use_dense_mult, & m_map, k_vmap, n_map, matrix_c%row_blk_size) CALL make_sizes_dense(matrix_c%row_blk_size, m_map, & dbcsr_distribution_nrows(dense_product_distribution), & dense_row_sizes) CALL make_sizes_dense(matrix_c%col_blk_size, n_map, & dbcsr_distribution_ncols(dense_product_distribution), & dense_col_sizes) CALL make_sizes_dense(matrix_right%row_blk_size, k_vmap, & dbcsr_distribution_nrows(dense_rdist_right%i%main), & dense_k_sizes) END IF ! IF (use_dense_mult .AND. .NOT. ab_dense) & DBCSR_ABORT("Wrong logic when making dense matrices.") IF (use_dense_mult) THEN old_product_row_blk_offsets = matrix_c%row_blk_offset old_product_col_blk_offsets = matrix_c%col_blk_offset old_product_row_blk_sizes = matrix_c%row_blk_size old_product_col_blk_sizes = matrix_c%col_blk_size CALL array_hold(old_product_row_blk_offsets) CALL array_hold(old_product_col_blk_offsets) CALL array_hold(old_product_row_blk_sizes) CALL array_hold(old_product_col_blk_sizes) old_product_distribution = dbcsr_distribution(matrix_c) CALL dbcsr_distribution_hold(old_product_distribution) product_matrix = dbcsr_type() CALL dbcsr_make_dense(matrix_c, product_matrix, & dense_product_distribution, & dense_row_sizes, dense_col_sizes, & m_map, n_map) ELSE product_matrix = dbcsr_type() CALL dbcsr_copy(product_matrix, matrix_c, shallow_data=.TRUE.) END IF IF (ab_dense) THEN CALL dbcsr_distribution_release(dense_product_distribution) END IF ! ! This is needed to build the hash tables because they are ! locally indexed. CALL dbcsr_reset_locals(product_matrix) ! IF (debug_mod) THEN WRITE (*, *) routineN//" Matrices ", dbcsr_get_matrix_type(matrix_a), & dbcsr_get_matrix_type(matrix_b), dbcsr_get_matrix_type(matrix_c) WRITE (*, *) routineN//" Matrices ", transa_l, transb_l, "keep", keep_product_data END IF IF (keep_product_data) THEN IF (product_reindex) THEN IF (debug_mod) WRITE (*, *) routineN//" Making canonical index" CALL dbcsr_make_index_canonical(product_matrix) END IF IF (ASSOCIATED(product_matrix%wms)) & DBCSR_ABORT("Product matrix should be finalized!") CALL dbcsr_make_untransposed_blocks(product_matrix) !$OMP PARALLEL & !$OMP DEFAULT (NONE) SHARED (product_matrix) ! For the multiply logic to work correctly, existing data must ! be added only after the index has been transformed into the ! canonical form. CALL dbcsr_add_wm_from_matrix(product_matrix) !$OMP END PARALLEL ELSE !$OMP PARALLEL DEFAULT(NONE) PRIVATE(ithread) & !$OMP SHARED(product_matrix, memtype_product_wm) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() CALL dbcsr_work_create(product_matrix, work_mutable=.FALSE., & memory_type=memtype_product_wm(ithread)%p) !$OMP END PARALLEL END IF ! IF (dbcsr_cfg%use_mpi_rma%val) THEN ! Check for previous multiplication completeness IF (request_sync_mult .NE. mp_request_null) THEN CALL timeset(routineN//"_sync_mult", handle2) CALL mp_wait(request_sync_mult) CALL timestop(handle2) request_sync_mult = mp_request_null END IF ! ! Left buffer images CALL dbcsr_make_buffers(matrix_left, rdist_left, .TRUE., & f_row, l_row, f_k, l_k, & PRESENT(filter_eps)) ! ! Right buffer images CALL dbcsr_make_buffers(matrix_right, rdist_right, .FALSE., & f_k, l_k, f_col, l_col, & PRESENT(filter_eps), & alpha) ELSE product_matrix%nblks = 0 product_matrix%nze = 0 product_matrix%row_p(:) = 0 CALL dbcsr_data_set_size_referenced(product_matrix%data_area, 0) product_matrix%valid = .FALSE. ! ! Right images CALL make_m2s(matrix_right, m2s_right, rdist_right, dense_rdist_right, & use_dense_mult, ab_dense, "R", & f_k, l_k, f_row, l_row, f_col, l_col, & dense_k_sizes, dense_col_sizes, & k_vmap, m_map, n_map, & alpha) ! ! Left images CALL make_m2s(matrix_left, m2s_left, rdist_left, dense_rdist_left, & use_dense_mult, ab_dense, "L", & f_k, l_k, f_row, l_row, f_col, l_col, & dense_row_sizes, dense_k_sizes, & k_vmap, m_map, n_map) END IF ! IF (ab_dense) THEN CALL array_release(k_vmap) CALL array_release(dense_row_sizes) CALL array_release(dense_col_sizes) CALL array_release(dense_k_sizes) END IF ! ! The limits were already used. Reset them. f_row = 0; l_row = 0 f_col = 0; l_col = 0 f_k = 0; l_k = 0 ! my_flop = 0 IF (dbcsr_cfg%use_mpi_rma%val) THEN CALL multiply_3D(rdist_left, rdist_right, & matrix_left, matrix_right, product_matrix, & retain_sparsity=retain_sparsity, & filter_eps=filter_eps, & flop=my_flop, keep_product_data=keep_product_data) ELSE data_type = dbcsr_get_data_type(product_matrix) IF (data_type .NE. dbcsr_type_real_8 .OR. (.NOT. dbcsr_cfg%use_acc_g2g%val)) THEN ! If G2G is enabled, norms have to be calculated on the GPU. ! Since the norms kernel expects only real_8 type data, we ! avoid using G2G for all other data types CALL multiply_cannon(m2s_left, m2s_right, product_matrix, & retain_sparsity=retain_sparsity, & filter_eps=filter_eps, & flop=my_flop, keep_product_data=keep_product_data) ELSE CALL multiply_cannon_g2g(m2s_left, m2s_right, product_matrix, & retain_sparsity=retain_sparsity, & filter_eps=filter_eps, & flop=my_flop, keep_product_data=keep_product_data) END IF CALL dbcsr_finalize(product_matrix, reshuffle=PRESENT(filter_eps) .AND. .NOT. keep_sparsity) END IF ! ! RMA implementation algorithm has to synchronize at the end of each multiplication comm = dbcsr_mp_group(dbcsr_distribution_mp(dbcsr_distribution(matrix_c))) IF (PRESENT(flop)) THEN ! return the average number of flops per MPI rank. ! Variance (which is fairly large) could be computed as well. CALL timeset(routineN//"_mpsum_flop", handle2) numnodes = dbcsr_mp_numnodes(dbcsr_distribution_mp(dbcsr_distribution(matrix_c))) CALL mp_sum(my_flop, comm) IF (PRESENT(flop)) THEN flop = (my_flop + numnodes - 1)/numnodes END IF CALL timestop(handle2) ELSEIF (dbcsr_cfg%use_mpi_rma%val) THEN CALL mp_isync(comm, request_sync_mult) END IF ! IF (release_tdist) THEN CALL dbcsr_distribution_no_threads(product_matrix%dist) ELSEIF (thread_dist_force) THEN ! Restore matrix_c thread-dist matrix_c%dist%d%thread_dist = matrix_c_thread_dist CALL array_release(matrix_left%dist%d%thread_dist) END IF IF (transpose_left) CALL dbcsr_release(matrix_left) IF (transpose_right) CALL dbcsr_release(matrix_right) ! CALL dbcsr_release_locals(product_matrix) ! The index of the product matrix is reset to the CP2K form if it ! was previously set to the canonical form. IF (product_reindex) THEN IF (debug_mod) WRITE (*, *) routineN//" Making CP2K index" CALL dbcsr_make_index_canonical(product_matrix, cp2k=.TRUE.) END IF IF (use_dense_mult) THEN CALL dbcsr_release(matrix_c) matrix_c = dbcsr_type() CALL dbcsr_make_undense(product_matrix, matrix_c, & old_product_distribution, & old_product_row_blk_offsets, old_product_col_blk_offsets, & old_product_row_blk_sizes, old_product_col_blk_sizes, & m_map, n_map) CALL dbcsr_release(product_matrix) CALL array_release(old_product_row_blk_offsets) CALL array_release(old_product_col_blk_offsets) CALL array_release(old_product_row_blk_sizes) CALL array_release(old_product_col_blk_sizes) CALL dbcsr_distribution_release(old_product_distribution) ELSE CALL dbcsr_release(matrix_c) matrix_c = dbcsr_type() CALL dbcsr_copy(matrix_c, product_matrix, shallow_data=.TRUE.) CALL dbcsr_release(product_matrix) END IF ! IF (.NOT. dbcsr_cfg%use_mpi_rma%val) THEN CALL dbcsr_destroy_array(m2s_left) DEALLOCATE (m2s_left) CALL dbcsr_destroy_array(m2s_right) DEALLOCATE (m2s_right) END IF ! CALL dbcsr_image_dist_release(rdist_left) CALL dbcsr_image_dist_release(rdist_right) IF (ab_dense) THEN CALL array_release(m_map) CALL array_release(n_map) END IF ! ! To support the canonical multiply (all non-transposed blocks), ! blocks may have to be transposed according to the CP2K ! triangular index. CALL dbcsr_make_untransposed_blocks(matrix_c) ! IF (debug_mod .OR. careful_mod) THEN IF (debug_mod) & WRITE (*, *) routineN//" Use dense mult, symm", & use_dense_mult, ab_dense, dbcsr_has_symmetry(matrix_c) CALL dbcsr_verify_matrix(matrix_c) IF (debug_mod) THEN cs = dbcsr_checksum(matrix_c) WRITE (*, *) routineN//" Multiplication", & num_multiplications, " Product checksum", cs END IF END IF ! This tends to trigger only when all of these conditions are fulfilled: ! - transa=="T" ! - matrix_c contains already blocks and beta is not zero ! - GPU-acceleration is enabled ! - multiple OpenMP threads are used IF (INT(matrix_c%nblks, KIND=int_8) > & INT(SIZE(array_data(matrix_c%row_blk_size)), KIND=int_8)* & INT(SIZE(array_data(matrix_c%col_blk_size)), KIND=int_8)) & DBCSR_ABORT("Bug: Matrix contains too many blocks") output_unit = default_output_unit num_multiplications = num_multiplications + 1 CALL timestop(handle) END SUBROUTINE dbcsr_multiply_generic SUBROUTINE check_openmpi_rma() ! Check if RMA is used with OpenMPI, if so disabled it ! (OpenMPI has several bugs with RMA and it does not ! give any performance benefit) CHARACTER(LEN=mp_max_library_version_string) :: mpi_library_version INTEGER :: ipos, resultlen IF (.NOT. dbcsr_cfg%use_mpi_rma%val) & RETURN #if defined(__DBCSR_OPENMPI_RMA) RETURN #endif CALL mp_get_library_version(mpi_library_version, resultlen) ! ignore failure to obtain the library version string IF (resultlen .EQ. 0) & RETURN ! check if Open MPI ipos = INDEX(mpi_library_version(1:resultlen), "Open MPI v") IF (ipos .EQ. 0) & RETURN CALL dbcsr_warn(__LOCATION__, "You are using OpenMPI: --- "// & mpi_library_version(1:resultlen)// & " --- We disable RMA to prevent errors. "// & "Please install MPICH version or use __DBCSR_OPENMPI_RMA to force the "// & "execution. ") CALL dbcsr_set_config(use_mpi_rma=.FALSE.) END SUBROUTINE check_openmpi_rma END MODULE dbcsr_mm dbcsr-2.8.0/src/mm/dbcsr_mm_3d.F000066400000000000000000004165101472627742600163310ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_3d !! 3D matrix-matrix multiplication. !! Modification history: !! - 2016-08 Code organization (Alfio Lazzaro). !! - 2017-02 Remove clusters (Alfio Lazzaro). USE dbcsr_acc_event, ONLY: acc_event_create, & acc_event_destroy, & acc_event_synchronize USE dbcsr_acc_device, ONLY: acc_device_synchronize USE dbcsr_array_types, ONLY: array_data, & array_get, & array_size USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, & dbcsr_block_copy_aa, & dbcsr_block_real_neg, & dbcsr_block_scale, & dbcsr_block_transpose_aa, & dbcsr_data_clear, & dbcsr_data_set USE dbcsr_config, ONLY: dbcsr_cfg, & use_acc USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_exists, & dbcsr_data_get_memory_type, dbcsr_data_get_size, dbcsr_data_get_size_referenced, & dbcsr_data_get_type, dbcsr_data_host2dev, dbcsr_data_init, dbcsr_data_new, & dbcsr_data_release, dbcsr_data_set_pointer, dbcsr_data_set_size_referenced, & dbcsr_data_valid, dbcsr_scalar_are_equal, dbcsr_scalar_negative, dbcsr_scalar_one, & dbcsr_type_1d_to_2d USE dbcsr_data_types, ONLY: dbcsr_datatype_sizeof USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_has_threads, & dbcsr_distribution_local_cols, dbcsr_distribution_local_rows, & dbcsr_distribution_max_col_dist, dbcsr_distribution_max_row_dist, dbcsr_distribution_mp, & dbcsr_distribution_row_dist, dbcsr_distribution_thread_dist USE dbcsr_dist_util, ONLY: find_block_of_element USE dbcsr_index_operations, ONLY: dbcsr_repoint_index USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_kinds, ONLY: int_8, & real_8, & sp USE dbcsr_machine, ONLY: m_memory USE dbcsr_mem_methods, ONLY: dbcsr_mempool_limit_capacity USE dbcsr_methods, ONLY: & dbcsr_col_block_offsets, dbcsr_col_block_sizes, dbcsr_distribution, dbcsr_get_data_type, & dbcsr_has_symmetry, dbcsr_max_col_size, dbcsr_max_row_size, dbcsr_nblkcols_local, & dbcsr_nblkcols_total, dbcsr_nblkrows_local, dbcsr_nblkrows_total, dbcsr_nfullcols_local, & dbcsr_nfullcols_total, dbcsr_nfullrows_local, dbcsr_nfullrows_total, dbcsr_release, & dbcsr_row_block_offsets, dbcsr_row_block_sizes, dbcsr_valid_index USE dbcsr_mm_common, ONLY: & acc_transpose_blocks, calculate_norms, count_mpi_statistics, dbcsr_mm_multrec_type_p, & dbcsr_mpi_statistics, enumerate_blk_sizes, local_filter, max_memory, memtype_abpanel_1, & memtype_abpanel_2, memtype_mpi_buffer, memtype_mpi_product, memtype_product_wm, & memtype_trsbuffer_1, memtype_trsbuffer_2, product_matrix_size_guess, rec_sort_index, & setup_buffer_matrix USE dbcsr_mm_dist_operations, ONLY: dbcsr_reset_locals, & dbcsr_reset_vlocals, & image_calculator USE dbcsr_mm_multrec, ONLY: dbcsr_mm_multrec_dev2host_init, & dbcsr_mm_multrec_finalize, & dbcsr_mm_multrec_get_nblks, & dbcsr_mm_multrec_get_nze, & dbcsr_mm_multrec_init, & dbcsr_mm_multrec_multiply, & dbcsr_mm_multrec_red3D USE dbcsr_mp_methods, ONLY: & dbcsr_mp_grid_setup, dbcsr_mp_group, dbcsr_mp_has_subgroups, dbcsr_mp_my_col_group, & dbcsr_mp_my_row_group, dbcsr_mp_mynode, dbcsr_mp_mypcol, dbcsr_mp_myprow, dbcsr_mp_npcols, & dbcsr_mp_nprows, dbcsr_mp_numnodes, dbcsr_mp_pgrid USE dbcsr_mp_operations, ONLY: dbcsr_isendrecv_any, & dbcsr_rget_any, & dbcsr_win_create_any, & hybrid_alltoall_any, & hybrid_alltoall_i1 USE dbcsr_mpiwrap, ONLY: & mp_allgather, mp_alltoall, mp_comm_free, mp_comm_null, mp_comm_split_direct, & mp_iallgather, mp_isendrecv, mp_isum, mp_request_null, mp_rget, mp_wait, mp_waitall, & mp_win_create, mp_win_free, mp_win_lock_all, mp_win_unlock_all, mp_environ, & mp_comm_type, mp_request_type, mp_win_type USE dbcsr_ptr_util, ONLY: ensure_array_size, & memory_deallocate USE dbcsr_types, ONLY: & dbcsr_2d_array_obj, dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_imagedistribution_obj, & dbcsr_iterator, dbcsr_memtype_type, dbcsr_mp_obj, dbcsr_num_slots, dbcsr_scalar_type, & dbcsr_slot_blk_p, dbcsr_slot_col_i, dbcsr_slot_coo_l, dbcsr_slot_dense, & dbcsr_slot_home_pcol, dbcsr_slot_home_prow, dbcsr_slot_home_vpcol, dbcsr_slot_home_vprow, & dbcsr_slot_nblkrows_total, dbcsr_slot_nblks, dbcsr_slot_nfullcols_local, dbcsr_slot_nze, & dbcsr_slot_row_p, dbcsr_slot_size, dbcsr_slot_thr_c, dbcsr_slot_type, dbcsr_type, & dbcsr_type_complex_4, dbcsr_type_complex_8, dbcsr_type_int_4, dbcsr_type_no_symmetry, & dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_add_wm_from_matrix, & dbcsr_create, & dbcsr_finalize, & dbcsr_work_create, & dbcsr_work_destroy #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads, & !$ omp_set_lock, omp_unset_lock, omp_init_lock, & !$ omp_lock_kind, omp_destroy_lock IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_3d' LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. TYPE dbcsr_buffer TYPE(dbcsr_data_obj) :: DATA = dbcsr_data_obj(), & data_before_resize = dbcsr_data_obj(), & trs_stackbuf = dbcsr_data_obj() INTEGER :: vprow = -1, vpcol = -1 INTEGER :: myproc = -1 TYPE(mp_comm_type) :: grp = mp_comm_null, & ! Global communicator subgrp = mp_comm_null ! Communicator for A and B TYPE(mp_win_type) :: data_win = mp_win_type(), meta_win = mp_win_type() INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: meta => Null(), & meta_before_resize => Null(), & meta_red3D => Null() TYPE(mp_request_type), DIMENSION(2) :: get_requests = mp_request_null INTEGER :: meta_size = -1 INTEGER :: num_layers_3D = 1 INTEGER :: coord3D = 1 TYPE(dbcsr_type) :: matrix = dbcsr_type() LOGICAL :: is_valid = .FALSE., & is_comm = .FALSE., & has_rma_win = .FALSE. END TYPE dbcsr_buffer TYPE dbcsr_buffers TYPE(dbcsr_buffer) :: left = dbcsr_buffer(), right = dbcsr_buffer() END TYPE dbcsr_buffers TYPE mn_local_sizes INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: sizes => Null() END TYPE mn_local_sizes TYPE dbcsr_layers_3D_C_reduction TYPE(mp_comm_type) :: grp = mp_comm_null, & grp3D = mp_comm_null, & rowgrp3D = mp_comm_null INTEGER :: num_layers_3D = 1, & max_num_layers_3D = 1, & side3D = HUGE(1) ! Use a buffer per each thread TYPE(dbcsr_data_obj), & DIMENSION(:), ALLOCATABLE :: data_red3D INTEGER :: data_type = -1 END TYPE dbcsr_layers_3D_C_reduction ! Buffers TYPE(dbcsr_buffers), TARGET, SAVE :: buffers_win, & buffers_1, buffers_2 INTEGER, PARAMETER, PRIVATE :: idata = 1, & imeta = 2, & ilocal_proc = 1 TYPE(dbcsr_layers_3D_C_reduction), SAVE :: layers_3D_C_reduction LOGICAL, DIMENSION(2), TARGET, SAVE, PRIVATE :: do_win_create_left, & do_win_create_right INTEGER, ALLOCATABLE, DIMENSION(:), PRIVATE :: left_total_row_counts INTEGER, ALLOCATABLE, DIMENSION(:, :), TARGET, PRIVATE :: left_local_images_size, & right_local_images_size INTEGER, DIMENSION(:, :, :, :), POINTER, CONTIGUOUS, PRIVATE :: left_images_size => Null(), & right_images_size => Null() INTEGER, ALLOCATABLE, DIMENSION(:), TARGET, PRIVATE :: g2l_map_cols, g2l_map_rows TYPE(mp_request_type), PRIVATE :: request_count_rows TYPE(mp_request_type), DIMENSION(2), PRIVATE :: requests TYPE(mp_request_type), DIMENSION(2), PRIVATE :: requests_win_create TYPE(mp_request_type) :: request_sync_mult = mp_request_null ! Buffers used in make_buffers TYPE(dbcsr_data_obj), TARGET, SAVE :: make_buffers_data_recv, make_buffers_data_send INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: make_buffers_meta_recv => Null(), & make_buffers_meta_send => Null() PUBLIC :: multiply_3D PUBLIC :: release_layers_3d_C_reduction, buffers_release PUBLIC :: dbcsr_make_buffers, make_layers_3d_C_reduction PUBLIC :: request_sync_mult PUBLIC :: get_max_layers_3D CONTAINS SUBROUTINE dbcsr_make_buffers(matrix, imgdist, is_left, & !! Prepare orig images for MPI windows f_row, l_row, f_col, l_col, & otf_filtering, alpha) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: imgdist LOGICAL, INTENT(IN) :: is_left INTEGER, INTENT(IN) :: f_row, l_row, f_col, l_col LOGICAL, INTENT(IN) :: otf_filtering TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: alpha LOGICAL :: do_scale do_scale = .FALSE. IF (PRESENT(alpha)) THEN IF (.NOT. dbcsr_scalar_are_equal(alpha, dbcsr_scalar_one(alpha%data_type))) THEN do_scale = .TRUE. END IF END IF ! IF (do_scale) THEN CALL make_buffers(matrix, imgdist, is_left, & f_row, l_row, f_col, l_col, & otf_filtering, alpha) ELSE CALL make_buffers(matrix, imgdist, is_left, & f_row, l_row, f_col, l_col, & otf_filtering) END IF END SUBROUTINE dbcsr_make_buffers SUBROUTINE make_buffers(matrix, imgdist, is_left, & !! Prepare orig images for MPI windows f_row, l_row, f_col, l_col, & otf_filtering, scale_value) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: imgdist LOGICAL, INTENT(IN) :: is_left INTEGER, INTENT(IN) :: f_row, l_row, f_col, l_col LOGICAL, INTENT(IN) :: otf_filtering TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale_value CHARACTER(len=*), PARAMETER :: routineN = 'make_buffers' INTEGER :: blk, blk_p, bp, col, col_img, col_size, data_type, dst_proc, f_col_f, f_row_f, & handle, handle2, irequests, it, ithread, l_col_l, l_row_l, mynode, myt, & nblkcols_local, nblkrows_local, ncols_images, nimages, nprocs, nprocs_total, & nrows_images, nsymmetries, nthreads, nze, pcol, prow, row, row_img, row_size, size_index, & stored_col, stored_row, symmetry_i, tr_col_size, tr_row_size INTEGER, ALLOCATABLE, DIMENSION(:) :: img_nblks_cols, img_nblks_rows INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_images_displ, recv_displ_proc, & recv_size_proc, send_displ_proc, & send_size_proc INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: offset_data, offset_threads INTEGER, ALLOCATABLE, DIMENSION(:, :, :, :) :: recv_displs, recv_sizes, send_displs, & send_sizes INTEGER, DIMENSION(2) :: block_col_bounds, block_row_bounds INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist, col_img_dist, local_cols, local_g2l_map_cols, & local_g2l_map_rows, local_rows, meta_buffer_p, & row_dist, row_img_dist, threads_dist INTEGER, DIMENSION(:, :), POINTER, CONTIGUOUS :: blacs2mpi, local_images_size INTEGER, DIMENSION(idata:imeta) :: my_size_recv, my_size_send INTEGER, POINTER :: coli, rowi INTEGER, TARGET :: mi, ui LOGICAL :: do_crop, do_part_crop_col, do_part_crop_f_col, do_part_crop_f_row, & do_part_crop_l_col, do_part_crop_l_row, do_part_crop_row, do_symmetry, tr LOGICAL, DIMENSION(:), POINTER, CONTIGUOUS :: do_win_create TYPE(dbcsr_buffer), POINTER :: buffer TYPE(dbcsr_data_obj) :: data_block TYPE(dbcsr_data_obj), POINTER :: data_buffer_p TYPE(dbcsr_distribution_obj) :: set_dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj TYPE(dbcsr_scalar_type) :: scale_neg_one TYPE(dbcsr_type) :: sm TYPE(mp_comm_type) :: grp !$ INTEGER(kind=omp_lock_kind), ALLOCATABLE, DIMENSION(:) :: locks CALL timeset(routineN, handle) ! Sync with previous multiplication IF (request_sync_mult .NE. mp_request_null) & DBCSR_ABORT("Multiplications are not in sync!") ! ! Take input values and check validity IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Matrix not initialized.") sm = matrix data_type = sm%data_type IF (data_type .NE. dbcsr_type_real_8 .AND. & data_type .NE. dbcsr_type_real_4 .AND. & data_type .NE. dbcsr_type_complex_8 .AND. & data_type .NE. dbcsr_type_complex_4) & DBCSR_ABORT("Invalid data type.") scale_neg_one = dbcsr_scalar_negative(dbcsr_scalar_one(data_type)) set_dist = imgdist%i%main row_dist => dbcsr_distribution_row_dist(set_dist) col_dist => dbcsr_distribution_col_dist(set_dist) local_rows => dbcsr_distribution_local_rows(set_dist) local_cols => dbcsr_distribution_local_cols(set_dist) nblkrows_local = SIZE(local_rows) nblkcols_local = SIZE(local_cols) IF (sm%symmetry) THEN IF (SIZE(row_dist) .NE. SIZE(col_dist)) & DBCSR_WARN('Unequal row and column distributions for symmetric matrix.') END IF nrows_images = imgdist%i%row_decimation row_img_dist => array_data(imgdist%i%row_image) ncols_images = imgdist%i%col_decimation col_img_dist => array_data(imgdist%i%col_image) mp_obj = dbcsr_distribution_mp(imgdist%i%main) CALL dbcsr_mp_grid_setup(mp_obj) nprocs_total = dbcsr_mp_numnodes(mp_obj) mynode = dbcsr_mp_mynode(mp_obj) grp = dbcsr_mp_group(mp_obj) blacs2mpi => dbcsr_mp_pgrid(mp_obj) IF (dbcsr_distribution_max_row_dist(set_dist) .GT. UBOUND(blacs2mpi, 1)) & DBCSR_ABORT("Row distribution references unexistent processor rows") IF (dbcsr_distribution_max_col_dist(set_dist) .GT. UBOUND(blacs2mpi, 2)) & DBCSR_ABORT("Col distribution references unexistent processor cols") ! Check threads configuration NULLIFY (threads_dist) !$ IF (.NOT. dbcsr_distribution_has_threads(dbcsr_distribution(matrix))) & !$ DBCSR_ABORT("Thread distribution not defined") !$ threads_dist => array_data(dbcsr_distribution_thread_dist(dbcsr_distribution(matrix))) IF (is_left) THEN IF (nrows_images .GT. 1) & DBCSR_ABORT("Row nimages for left matrix is not 1!") ELSE IF (ncols_images .GT. 1) & DBCSR_ABORT("Col nimages for right matrix is not 1!") END IF ! ! Crop matrix do_crop = .FALSE. do_part_crop_row = .FALSE. do_part_crop_col = .FALSE. do_part_crop_f_row = .FALSE. do_part_crop_l_row = .FALSE. do_part_crop_f_col = .FALSE. do_part_crop_l_col = .FALSE. ! Set no limits IF (ANY((/f_row, l_row, f_col, l_col/) .NE. 0)) THEN IF (f_row .LT. 0) & DBCSR_ABORT("Invalid first row bound.") IF (l_row .GT. dbcsr_nfullrows_total(matrix)) & DBCSR_ABORT("Invalid last row bound.") IF (f_col .LT. 0) & DBCSR_ABORT("Invalid first column bound.") IF (l_col .GT. dbcsr_nfullcols_total(matrix)) & DBCSR_ABORT("Invalid last column bound.") ! do_crop = .TRUE. ! ! Convert bounds to block addressing IF (f_row .EQ. 0) THEN block_row_bounds(1) = 1 ELSE CALL find_block_of_element(f_row, block_row_bounds(1), & dbcsr_nblkrows_total(matrix), & dbcsr_row_block_offsets(matrix), & hint=0) do_part_crop_f_row = array_get(dbcsr_row_block_offsets(matrix), block_row_bounds(1)) .NE. f_row IF (do_part_crop_f_row) THEN ! Block offset of last cleared row f_row_f = f_row - array_get(dbcsr_row_block_offsets(matrix), block_row_bounds(1)) END IF END IF ! IF (l_row .EQ. 0) THEN block_row_bounds(2) = dbcsr_nblkrows_total(matrix) ELSE CALL find_block_of_element(l_row, block_row_bounds(2), & dbcsr_nblkrows_total(matrix), & dbcsr_row_block_offsets(matrix), & hint=0) do_part_crop_l_row = (array_get(dbcsr_row_block_offsets(matrix), block_row_bounds(2) + 1) - 1) .NE. l_row IF (do_part_crop_l_row) THEN ! Block offset of first cleared row l_row_l = 2 + l_row - array_get(dbcsr_row_block_offsets(matrix), block_row_bounds(2)) END IF END IF do_part_crop_row = do_part_crop_f_row .OR. do_part_crop_l_row ! IF (f_col .EQ. 0) THEN block_col_bounds(1) = 1 ELSE CALL find_block_of_element(f_col, block_col_bounds(1), & dbcsr_nblkcols_total(matrix), & dbcsr_col_block_offsets(matrix), & hint=0) do_part_crop_f_col = array_get(dbcsr_col_block_offsets(matrix), block_col_bounds(1)) .NE. f_col IF (do_part_crop_f_col) THEN ! Block offset of last cleared col f_col_f = f_col - array_get(dbcsr_col_block_offsets(matrix), block_col_bounds(1)) END IF END IF ! IF (l_col .EQ. 0) THEN block_col_bounds(2) = dbcsr_nblkcols_total(matrix) ELSE CALL find_block_of_element(l_col, block_col_bounds(2), & dbcsr_nblkcols_total(matrix), & dbcsr_col_block_offsets(matrix), & hint=0) do_part_crop_l_col = (array_get(dbcsr_col_block_offsets(matrix), block_col_bounds(2) + 1) - 1) .NE. l_col IF (do_part_crop_l_col) THEN ! Block offset of first cleared col l_col_l = 2 + l_col - array_get(dbcsr_col_block_offsets(matrix), block_col_bounds(2)) END IF END IF do_part_crop_col = do_part_crop_f_col .OR. do_part_crop_l_col END IF ! IF (dbcsr_has_symmetry(matrix)) THEN nsymmetries = 2 do_symmetry = .TRUE. ELSE nsymmetries = 1 do_symmetry = .FALSE. END IF ! IF (is_left) THEN nimages = ncols_images buffer => buffers_win%left nprocs = dbcsr_mp_npcols(mp_obj) ALLOCATE (left_images_size(idata:imeta, & nimages, & MAX(1, dbcsr_mp_nprows(mp_obj)/layers_3D_C_reduction%side3D), & 0:nprocs - 1)) ALLOCATE (left_local_images_size(idata:imeta, nimages)) local_images_size => left_local_images_size irequests = 1 ! ! Count the maximum possible multiplies per row for on-the-fly filtering IF (otf_filtering) THEN ALLOCATE (left_total_row_counts(nblkrows_local)) left_total_row_counts = 0 END IF do_win_create => do_win_create_left ELSE nimages = nrows_images buffer => buffers_win%right nprocs = dbcsr_mp_nprows(mp_obj) ALLOCATE (right_images_size(idata:imeta, & nimages, & MAX(1, dbcsr_mp_npcols(mp_obj)/layers_3D_C_reduction%side3D), & 0:nprocs - 1)) ALLOCATE (right_local_images_size(idata:imeta, nimages)) local_images_size => right_local_images_size irequests = 2 do_win_create => do_win_create_right END IF ! ! 3D communicator CALL make_layers_3D_AB(layers_3D_C_reduction%num_layers_3D, & layers_3D_C_reduction%side3D, & mp_obj, is_left, buffer) ! ! Evaluate maps for global -> local indexing (g2l_map_rows, g2l_map_cols) ! Count the number of blocks per row/column (img_nblks_rows, img_nblks_cols) IF (is_left) THEN ALLOCATE (g2l_map_rows(sm%nblkrows_total)) local_g2l_map_rows => g2l_map_rows ALLOCATE (local_g2l_map_cols(sm%nblkcols_total)) ALLOCATE (img_nblks_rows(1), img_nblks_cols(nimages)) ELSE ALLOCATE (g2l_map_cols(sm%nblkcols_total)) local_g2l_map_cols => g2l_map_cols ALLOCATE (local_g2l_map_rows(sm%nblkrows_total)) ALLOCATE (img_nblks_rows(nimages), img_nblks_cols(1)) END IF ! local_g2l_map_rows(:) = 0 IF (nrows_images .EQ. 1) THEN img_nblks_rows(1) = nblkrows_local DO row = 1, nblkrows_local local_g2l_map_rows(local_rows(row)) = row END DO ELSE img_nblks_rows(:) = 0 DO row = 1, nblkrows_local row_img = row_img_dist(local_rows(row)) ui = MOD(row_img - 1, nrows_images) + 1 img_nblks_rows(ui) = img_nblks_rows(ui) + 1 local_g2l_map_rows(local_rows(row)) = img_nblks_rows(ui) END DO END IF ! local_g2l_map_cols(:) = 0 IF (ncols_images .EQ. 1) THEN img_nblks_cols(1) = nblkcols_local DO col = 1, nblkcols_local local_g2l_map_cols(local_cols(col)) = col END DO ELSE img_nblks_cols(:) = 0 DO col = 1, nblkcols_local col_img = col_img_dist(local_cols(col)) ui = MOD(col_img - 1, ncols_images) + 1 img_nblks_cols(ui) = img_nblks_cols(ui) + 1 local_g2l_map_cols(local_cols(col)) = img_nblks_cols(ui) END DO END IF ! !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (ithread,myt,iter,row,col,blk,row_size,col_size,& !$OMP stored_row,stored_col,blk_p,bp,tr,& !$OMP nze,symmetry_i,row_img,col_img,rowi,coli,& !$OMP tr_row_size,tr_col_size,prow,pcol,dst_proc,& !$OMP data_buffer_p,meta_buffer_p,& !$OMP mi,ui,it,data_block) & !$OMP SHARED (nthreads,send_sizes,offset_data,matrix,nsymmetries,do_symmetry,& !$OMP row_img_dist,col_img_dist,imgdist,row_dist,col_dist,& !$OMP is_left,my_size_send,my_size_recv,nimages,& !$OMP local_images_size,data_type,memtype_mpi_buffer,sm,& !$OMP img_nblks_cols,img_nblks_rows,mynode,offset_threads,& !$OMP local_g2l_map_cols,local_g2l_map_rows,recv_sizes,grp,make_buffers_meta_send,& !$OMP scale_value,scale_neg_one,make_buffers_data_send,make_buffers_data_recv,& !$OMP size_index,recv_displ_proc,recv_size_proc,send_size_proc,& !$OMP mp_obj,threads_dist,make_buffers_meta_recv,nrows_images,ncols_images,& !$OMP locks,blacs2mpi,send_displ_proc,recv_displs,send_displs,& !$OMP left_images_size,right_images_size,local_images_displ,requests,& !$OMP buffer,left_total_row_counts,otf_filtering,& !$OMP irequests,do_win_create,handle2,nprocs_total,& !$OMP do_crop,do_part_crop_row,do_part_crop_col,block_row_bounds,block_col_bounds,& !$OMP do_part_crop_f_row,do_part_crop_l_row,do_part_crop_f_col,do_part_crop_l_col,& !$OMP f_row_f,l_row_l,f_col_f,l_col_l,requests_win_create) ithread = 0 !$ ithread = omp_get_thread_num() myt = ithread IF (is_left) THEN rowi => mi coli => ui ELSE rowi => ui coli => mi END IF !$OMP MASTER nthreads = 1 !$ nthreads = omp_get_num_threads() ALLOCATE (send_sizes(idata:imeta, 0:nthreads - 1, & nimages, 0:nprocs_total - 1)) send_sizes(:, :, :, :) = 0 ! size_index = 0 !$ IF (is_left) THEN !$ size_index = nthreads + 1 !$ END IF !$ IF (is_left .AND. do_symmetry) THEN !$ ALLOCATE (locks(0:nthreads - 1)) !$ END IF !$OMP END MASTER !$OMP BARRIER !$ IF (is_left .AND. do_symmetry) THEN !$ call omp_init_lock(locks(ithread)) !$ END IF ! ! Take data and meta dimensions per each thread, image, proc CALL dbcsr_iterator_start(iter, matrix, shared=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, & row_size=row_size, col_size=col_size) nze = row_size*col_size IF (nze .EQ. 0) CYCLE DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row END IF ! Apply cropping IF (do_crop) THEN IF (stored_row .LT. block_row_bounds(1)) CYCLE IF (stored_row .GT. block_row_bounds(2)) CYCLE IF (stored_col .LT. block_col_bounds(1)) CYCLE IF (stored_col .GT. block_col_bounds(2)) CYCLE END IF row_img = row_img_dist(stored_row) col_img = col_img_dist(stored_col) CALL image_calculator(imgdist, & prow=prow, pcol=pcol, & rowi=rowi, coli=coli, & myprow=row_dist(stored_row), myrowi=row_img, & mypcol=col_dist(stored_col), mycoli=col_img, & shifting='0') dst_proc = blacs2mpi(prow, pcol) !$ IF (is_left .AND. do_symmetry) THEN !$ myt = threads_dist(stored_row) !$ END IF !$OMP ATOMIC send_sizes(imeta, myt, ui, dst_proc) = & send_sizes(imeta, myt, ui, dst_proc) + 3 !$OMP ATOMIC send_sizes(idata, myt, ui, dst_proc) = & send_sizes(idata, myt, ui, dst_proc) + nze END DO ! symmetry_i END DO CALL dbcsr_iterator_stop(iter) !$OMP BARRIER !$OMP MASTER ! Exchange refs ALLOCATE (recv_sizes(idata:imeta, 0:nthreads - 1, & nimages, 0:nprocs_total - 1)) CALL timeset(routineN//"_sizes", handle2) CALL mp_alltoall(send_sizes(:, :, :, :), & recv_sizes(:, :, :, :), & 2*nimages*nthreads, grp) CALL timestop(handle2) ! ! Evaluate the local size for each image, accumulating over threads and procs. ! Take the local displacement for each image. ! Note that displacement starts at zero. my_size_recv(:) = 0 local_images_size(:, :) = 0 ALLOCATE (local_images_displ(idata:imeta, nimages)) DO ui = 1, nimages local_images_displ(:, ui) = my_size_recv(:) DO dst_proc = 0, nprocs_total - 1 DO it = 0, nthreads - 1 local_images_size(:, ui) = local_images_size(:, ui) + & recv_sizes(:, it, ui, dst_proc) END DO END DO IF (local_images_size(imeta, ui) .EQ. 0) CYCLE ! Include stats slots for threads indices local_images_size(imeta, ui) = local_images_size(imeta, ui) + size_index my_size_recv(:) = my_size_recv(:) + local_images_size(:, ui) END DO ! ! Exchange sizes IF (is_left) THEN CALL mp_iallgather(local_images_size, left_images_size, buffer%subgrp, requests(irequests)) ELSE CALL mp_iallgather(local_images_size, right_images_size, buffer%subgrp, requests(irequests)) END IF ! ! Allocate data and meta buffers do_win_create(:) = .NOT. buffer%has_rma_win IF (buffer%has_rma_win) THEN IF (buffer%grp .NE. grp .OR. dbcsr_data_get_type(buffer%data) .NE. data_type) THEN do_win_create(:) = .TRUE. END IF END IF CALL buffer_init(buffer, data_type, & my_size_recv(idata), my_size_recv(imeta), & data_memory_type=memtype_mpi_buffer) buffer%grp = grp ! ! Set send and recv buffers sizes and displacements for each proc. ! Accumulate over images and threads. ! Here displacement starts at one. ALLOCATE (send_displs(idata:imeta, 0:nthreads - 1, & nimages, 0:nprocs_total - 1)) ! Displs for local data arrangement, starting at one. ALLOCATE (recv_displs(idata:imeta, 0:nthreads - 1, & nimages, 0:nprocs_total - 1)) ! Here displacement starts at zero. ALLOCATE (send_size_proc(idata:imeta, 0:nprocs_total - 1)) ALLOCATE (recv_size_proc(idata:imeta, 0:nprocs_total - 1)) ALLOCATE (send_displ_proc(idata:imeta, 0:nprocs_total - 1)) ALLOCATE (recv_displ_proc(idata:imeta, 0:nprocs_total - 1)) my_size_send(:) = 1 my_size_recv(:) = 1 DO dst_proc = 0, nprocs_total - 1 send_displ_proc(:, dst_proc) = my_size_send(:) - 1 recv_displ_proc(:, dst_proc) = my_size_recv(:) - 1 ! Avoid communication of local data IF (dst_proc .NE. mynode) THEN DO ui = 1, nimages DO it = 0, nthreads - 1 send_displs(:, it, ui, dst_proc) = my_size_send(:) recv_displs(:, it, ui, dst_proc) = my_size_recv(:) my_size_send(:) = my_size_send(:) + send_sizes(:, it, ui, dst_proc) my_size_recv(:) = my_size_recv(:) + recv_sizes(:, it, ui, dst_proc) END DO END DO ELSE ! Reset all send_displs(:, :, :, dst_proc) = 0 recv_displs(:, :, :, dst_proc) = 0 END IF send_size_proc(:, dst_proc) = my_size_send(:) - send_displ_proc(:, dst_proc) - 1 recv_size_proc(:, dst_proc) = my_size_recv(:) - recv_displ_proc(:, dst_proc) - 1 END DO ! ! Allocate data/meta to send IF (dbcsr_data_valid(make_buffers_data_send)) THEN IF (dbcsr_data_get_type(make_buffers_data_send) .NE. data_type) THEN CALL dbcsr_data_release(make_buffers_data_send) END IF END IF IF (dbcsr_data_valid(make_buffers_data_send)) THEN CALL dbcsr_data_ensure_size(make_buffers_data_send, my_size_send(idata) - 1, nocopy=.TRUE.) ELSE CALL dbcsr_data_init(make_buffers_data_send) CALL dbcsr_data_new(make_buffers_data_send, data_type, my_size_send(idata) - 1, & memory_type=memtype_mpi_buffer) END IF CALL ensure_array_size(make_buffers_meta_send, ub=my_size_send(imeta) - 1, & nocopy=.TRUE., memory_type=memtype_mpi_buffer) ! Displs for data offset ALLOCATE (offset_threads(idata:imeta, 0:nthreads - 1, nimages)) offset_threads(:, :, :) = 0 ! Set offset for local data ALLOCATE (offset_data(0:nthreads - 1, nimages, 0:nprocs_total - 1)) offset_data(:, :, :) = 1 ! Evaluate local displs DO ui = 1, nimages IF (local_images_size(imeta, ui) .EQ. 0) CYCLE offset_threads(:, 0, ui) = 0 DO it = 1, nthreads - 1 offset_threads(:, it, ui) = offset_threads(:, it - 1, ui) DO dst_proc = 0, nprocs_total - 1 offset_threads(:, it, ui) = offset_threads(:, it, ui) + & recv_sizes(:, it - 1, ui, dst_proc) END DO END DO ! Fill meta indices for threads !$ IF (is_left) THEN !$ buffer%meta(local_images_displ(imeta, ui) + 1:local_images_displ(imeta, ui) + nthreads) = & !$ offset_threads(imeta, :, ui)/3 !$ buffer%meta(local_images_displ(imeta, ui) + size_index) = & !$ (local_images_size(imeta, ui) - size_index)/3 !$ END IF offset_threads(imeta, :, ui) = offset_threads(imeta, :, ui) + local_images_displ(imeta, ui) + size_index + 1 send_displs(:, :, ui, mynode) = offset_threads(:, :, ui) ! ! Allow ordering by proc for insertion DO dst_proc = 0, mynode - 1 DO it = 0, nthreads - 1 send_displs(:, it, ui, mynode) = send_displs(:, it, ui, mynode) + & recv_sizes(:, it, ui, dst_proc) END DO END DO offset_data(:, ui, mynode) = send_displs(idata, :, ui, mynode) + 1 send_displs(idata, :, ui, mynode) = send_displs(idata, :, ui, mynode) + local_images_displ(idata, ui) + 1 END DO !$OMP END MASTER !$OMP BARRIER ! IF (do_part_crop_row .OR. do_part_crop_col) THEN CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, dbcsr_type_1d_to_2d(data_type)) END IF ! ! Copy data and meta in the buffers CALL timeset(routineN//"_pack", handle2) CALL dbcsr_iterator_start(iter, matrix, shared=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, blk_p=blk_p, & row_size=row_size, col_size=col_size) nze = row_size*col_size IF (nze .EQ. 0) CYCLE bp = ABS(blk_p) DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col; tr = blk_p .LT. 0 tr_row_size = col_size; tr_col_size = row_size ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row; tr = blk_p .GT. 0 tr_row_size = row_size; tr_col_size = col_size END IF ! Apply cropping IF (do_crop) THEN IF (stored_row .LT. block_row_bounds(1)) CYCLE IF (stored_row .GT. block_row_bounds(2)) CYCLE IF (stored_col .LT. block_col_bounds(1)) CYCLE IF (stored_col .GT. block_col_bounds(2)) CYCLE END IF row_img = row_img_dist(stored_row) col_img = col_img_dist(stored_col) CALL image_calculator(imgdist, & prow=prow, pcol=pcol, & rowi=rowi, coli=coli, & myprow=row_dist(stored_row), myrowi=row_img, & mypcol=col_dist(stored_col), mycoli=col_img, & shifting='0') dst_proc = blacs2mpi(prow, pcol) IF (dst_proc .EQ. mynode) THEN data_buffer_p => buffer%data meta_buffer_p => buffer%meta ELSE data_buffer_p => make_buffers_data_send meta_buffer_p => make_buffers_meta_send END IF !$ IF (is_left .AND. do_symmetry) THEN !$ myt = threads_dist(stored_row) !$ call omp_set_lock(locks(myt)) !$ END IF IF (tr) THEN CALL dbcsr_block_transpose_aa(data_buffer_p, sm%data_area, tr_row_size, tr_col_size, & send_displs(idata, myt, ui, dst_proc), bp, & scale_value) IF (sm%negate_real .AND. sm%negate_imaginary) THEN CALL dbcsr_block_scale(data_buffer_p, scale=scale_neg_one, & row_size=nze, col_size=1, & lb=send_displs(idata, myt, ui, dst_proc)) ELSEIF (sm%negate_real) THEN CALL dbcsr_block_real_neg(data_buffer_p, row_size=nze, col_size=1, & lb=send_displs(idata, myt, ui, dst_proc)) ELSEIF (sm%negate_imaginary) THEN CALL dbcsr_block_conjg(data_buffer_p, row_size=nze, col_size=1, & lb=send_displs(idata, myt, ui, dst_proc)) END IF ELSE CALL dbcsr_block_copy_aa(data_buffer_p, sm%data_area, row_size, col_size, & send_displs(idata, myt, ui, dst_proc), bp, & scale_value) END IF ! ! Apply cropping for partial blocks IF (do_part_crop_row .OR. do_part_crop_col) THEN CALL dbcsr_data_set_pointer( & area=data_block, & rsize=row_size, & csize=col_size, & pointee=data_buffer_p, & source_lb=send_displs(idata, myt, ui, dst_proc)) IF (do_part_crop_row) THEN IF (do_part_crop_f_row .AND. stored_row .EQ. block_row_bounds(1)) THEN CALL dbcsr_data_clear(data_block, ub=f_row_f) END IF IF (do_part_crop_l_row .AND. stored_row .EQ. block_row_bounds(2)) THEN CALL dbcsr_data_clear(data_block, lb=l_row_l) END IF END IF IF (do_part_crop_col) THEN IF (do_part_crop_f_col .AND. stored_col .EQ. block_col_bounds(1)) THEN CALL dbcsr_data_clear(data_block, ub2=f_col_f) END IF IF (do_part_crop_l_col .AND. stored_col .EQ. block_col_bounds(2)) THEN CALL dbcsr_data_clear(data_block, lb2=l_col_l) END IF END IF END IF ! ! Set meta data (global or local indexing) IF (dst_proc .EQ. mynode) THEN stored_row = local_g2l_map_rows(stored_row) stored_col = local_g2l_map_cols(stored_col) ! Count the maximum possible multiplies per row for on-the-fly filtering IF (is_left .AND. otf_filtering) THEN left_total_row_counts(stored_row) = & left_total_row_counts(stored_row) + 1 END IF END IF meta_buffer_p(send_displs(imeta, myt, ui, dst_proc)) = stored_row meta_buffer_p(send_displs(imeta, myt, ui, dst_proc) + 1) = stored_col meta_buffer_p(send_displs(imeta, myt, ui, dst_proc) + 2) = offset_data(myt, ui, dst_proc) ! send_displs(imeta, myt, ui, dst_proc) = send_displs(imeta, myt, ui, dst_proc) + 3 send_displs(idata, myt, ui, dst_proc) = send_displs(idata, myt, ui, dst_proc) + nze offset_data(myt, ui, dst_proc) = offset_data(myt, ui, dst_proc) + nze !$ IF (is_left .AND. do_symmetry) THEN !$ call omp_unset_lock(locks(myt)) !$ END IF END DO END DO CALL dbcsr_iterator_stop(iter) CALL timestop(handle2) ! IF (do_part_crop_row .OR. do_part_crop_col) THEN CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) END IF ! !$OMP BARRIER !$OMP MASTER ! ! Allocate data/meta to recv IF (dbcsr_data_valid(make_buffers_data_recv)) THEN IF (dbcsr_data_get_type(make_buffers_data_recv) .NE. data_type) THEN CALL dbcsr_data_release(make_buffers_data_recv) END IF END IF IF (dbcsr_data_valid(make_buffers_data_recv)) THEN CALL dbcsr_data_ensure_size(make_buffers_data_recv, my_size_recv(idata) - 1, nocopy=.TRUE.) ELSE CALL dbcsr_data_init(make_buffers_data_recv) CALL dbcsr_data_new(make_buffers_data_recv, data_type, my_size_recv(idata) - 1, & memory_type=memtype_mpi_buffer) END IF CALL ensure_array_size(make_buffers_meta_recv, ub=my_size_recv(imeta) - 1, & nocopy=.TRUE., memory_type=memtype_mpi_buffer) ! Exchange data CALL timeset(routineN//"_data", handle2) CALL hybrid_alltoall_any(make_buffers_data_send, send_size_proc(idata, :), send_displ_proc(idata, :), & make_buffers_data_recv, recv_size_proc(idata, :), recv_displ_proc(idata, :), & mp_obj, & most_ptp=.TRUE., remainder_ptp=.TRUE., no_hybrid=.FALSE.) CALL hybrid_alltoall_i1(make_buffers_meta_send, send_size_proc(imeta, :), send_displ_proc(imeta, :), & make_buffers_meta_recv, recv_size_proc(imeta, :), recv_displ_proc(imeta, :), & mp_obj, & most_ptp=.TRUE., remainder_ptp=.TRUE., no_hybrid=.FALSE.) CALL timestop(handle2) !$OMP END MASTER !$OMP BARRIER !$ IF (is_left .AND. do_symmetry) THEN !$ call omp_destroy_lock(locks(ithread)) !$ END IF ! ! Arrange data in the local buffers in images data_buffer_p => buffer%data meta_buffer_p => buffer%meta DO ui = 1, nimages ! Check for empty images IF (local_images_size(imeta, ui) .EQ. 0) CYCLE DO dst_proc = 0, nprocs_total - 1 IF (recv_sizes(imeta, ithread, ui, dst_proc) .EQ. 0) CYCLE ! Skip local data IF (dst_proc .EQ. mynode) THEN offset_threads(:, ithread, ui) = offset_threads(:, ithread, ui) + & recv_sizes(:, ithread, ui, dst_proc) ELSE ! Copy meta, block by block DO blk = recv_displs(imeta, ithread, ui, dst_proc), & recv_displs(imeta, ithread, ui, dst_proc) + recv_sizes(imeta, ithread, ui, dst_proc) - 1, 3 stored_row = local_g2l_map_rows(make_buffers_meta_recv(blk)) stored_col = local_g2l_map_cols(make_buffers_meta_recv(blk + 1)) meta_buffer_p(offset_threads(imeta, ithread, ui)) = stored_row meta_buffer_p(offset_threads(imeta, ithread, ui) + 1) = stored_col meta_buffer_p(offset_threads(imeta, ithread, ui) + 2) = make_buffers_meta_recv(blk + 2) + & offset_threads(idata, ithread, ui) offset_threads(imeta, ithread, ui) = offset_threads(imeta, ithread, ui) + 3 ! Count the maximum possible multiplies per row for on-the-fly filtering IF (is_left .AND. otf_filtering) THEN !$OMP ATOMIC left_total_row_counts(stored_row) = & left_total_row_counts(stored_row) + 1 END IF END DO ! Copy data CALL dbcsr_data_set(data_buffer_p, & offset_threads(idata, ithread, ui) + local_images_displ(idata, ui) + 1, & recv_sizes(idata, ithread, ui, dst_proc), & make_buffers_data_recv, recv_displs(idata, ithread, ui, dst_proc)) offset_threads(idata, ithread, ui) = offset_threads(idata, ithread, ui) + & recv_sizes(idata, ithread, ui, dst_proc) END IF END DO END DO !$OMP END PARALLEL DEALLOCATE (send_sizes, recv_sizes) DEALLOCATE (send_displs, recv_displs, offset_data, offset_threads) DEALLOCATE (send_size_proc, send_displ_proc, recv_size_proc, recv_displ_proc) ! IF (is_left .AND. otf_filtering) THEN CALL mp_isum(left_total_row_counts, dbcsr_mp_my_row_group(mp_obj), request_count_rows) END IF ! CALL setup_rec_index_images(buffer%meta, img_nblks_rows, img_nblks_cols, & local_images_size(imeta, :), local_images_displ(imeta, :), & size_index, is_left) IF (buffer%has_rma_win) THEN do_win_create(1) = do_win_create(1) .OR. dbcsr_data_exists(buffer%data_before_resize) do_win_create(2) = do_win_create(2) .OR. ASSOCIATED(buffer%meta_before_resize) CALL mp_isum(do_win_create, buffer%subgrp, requests_win_create(irequests)) END IF ! IF (is_left) THEN NULLIFY (local_g2l_map_rows) DEALLOCATE (local_g2l_map_cols) ELSE DEALLOCATE (local_g2l_map_rows) NULLIFY (local_g2l_map_cols) END IF !$ IF (is_left .AND. do_symmetry) THEN !$ DEALLOCATE (locks) !$ END IF ! DEALLOCATE (img_nblks_rows, img_nblks_cols) DEALLOCATE (local_images_displ) ! CALL timestop(handle) END SUBROUTINE make_buffers SUBROUTINE make_layers_3D_AB(my_num_layers_3D, side3D, mp_obj, is_left, buffer) !! Make communicators for A and B matrices INTEGER, INTENT(IN) :: my_num_layers_3D, side3D TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_obj LOGICAL, INTENT(IN) :: is_left TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer INTEGER :: color, key, mypcol, myprow TYPE(mp_comm_type) :: mygrp ! Switch to single layer communicator IF (my_num_layers_3D .LE. 1) THEN IF (buffer%num_layers_3D .GT. 1 .AND. buffer%subgrp .NE. mp_comm_null) & CALL mp_comm_free(buffer%subgrp) buffer%num_layers_3D = 1 IF (is_left) THEN buffer%subgrp = dbcsr_mp_my_row_group(mp_obj) ELSE buffer%subgrp = dbcsr_mp_my_col_group(mp_obj) END IF RETURN END IF ! ! Check if any existing 3D communicator can be reused mygrp = dbcsr_mp_group(mp_obj) IF (buffer%grp .EQ. mygrp .AND. buffer%num_layers_3D .EQ. my_num_layers_3D) RETURN ! ! Reset previous 3D communicator IF (buffer%num_layers_3D .GT. 1 .AND. buffer%subgrp .NE. mp_comm_null) & CALL mp_comm_free(buffer%subgrp) ! myprow = dbcsr_mp_myprow(mp_obj) mypcol = dbcsr_mp_mypcol(mp_obj) IF (is_left) THEN color = MOD(myprow, side3D) ! Column-major order key = mypcol*(dbcsr_mp_nprows(mp_obj)/side3D) + myprow/side3D ELSE color = MOD(mypcol, side3D) ! Row-major order key = myprow*(dbcsr_mp_npcols(mp_obj)/side3D) + mypcol/side3D END IF CALL mp_comm_split_direct(mygrp, buffer%subgrp, color, key) buffer%num_layers_3D = my_num_layers_3D END SUBROUTINE make_layers_3D_AB PURE FUNCTION get_rank3D(myprow, mypcol, nprows, side3D) !! Return the rank of the 3D layer (3D communicator for C), Column-major order INTEGER, INTENT(IN) :: myprow, mypcol, nprows, side3D INTEGER :: get_rank3D get_rank3D = myprow/side3D + (nprows/side3D)*(mypcol/side3D) END FUNCTION get_rank3D SUBROUTINE make_layers_3D_C_reduction(my_num_layers_3D, mp_obj) !! Make communicators for 3D layers for C-reduction INTEGER, INTENT(IN) :: my_num_layers_3D TYPE(dbcsr_mp_obj), INTENT(INOUT) :: mp_obj CHARACTER(len=100) :: msg INTEGER :: color, key, mypcol, myprow, & npcols, nprows, numnodes LOGICAL :: do_layers_3D LOGICAL, SAVE :: warning = .TRUE. TYPE(mp_comm_type) :: mygrp CALL dbcsr_mp_grid_setup(mp_obj) IF (my_num_layers_3D .LE. 1) THEN ! Reset 3D communicator if it was previously declared IF (layers_3D_C_reduction%num_layers_3D .GT. 1) CALL release_layers_3D_C_reduction() RETURN END IF ! ! Check if any existing 3D communicator can be reused mygrp = dbcsr_mp_group(mp_obj) IF (layers_3D_C_reduction%grp .EQ. mygrp .AND. & layers_3D_C_reduction%num_layers_3D .EQ. my_num_layers_3D) RETURN ! ! Reset 3D communicator CALL release_layers_3D_C_reduction() ! ! Checks for 3D algorithm numnodes = dbcsr_mp_numnodes(mp_obj) nprows = dbcsr_mp_nprows(mp_obj) npcols = dbcsr_mp_npcols(mp_obj) IF (dbcsr_cfg%use_mpi_rma%val) THEN IF (nprows .NE. npcols) THEN ! No square topology, scale the maximum coordinate do_layers_3D = MAX(nprows, npcols) .EQ. (my_num_layers_3D*MIN(nprows, npcols)) .AND. & my_num_layers_3D .LE. MIN(nprows, npcols) ELSE ! Square topology, scale both coordinates do_layers_3D = ((nprows/NINT(SQRT(REAL(MAX(1, my_num_layers_3D), KIND=real_8))))**2)* & my_num_layers_3D .EQ. (nprows*npcols) END IF IF (.NOT. do_layers_3D .AND. warning) THEN WRITE (UNIT=msg, FMT='(A,I3,A,I3,A,I3,A)') "Cannot make 3D layers with ", my_num_layers_3D, & " layers and (", nprows, "x", npcols, ") ranks! Run with a single layer." DBCSR_WARN(msg) warning = .FALSE. END IF IF (do_layers_3D) THEN layers_3D_C_reduction%grp = mygrp layers_3D_C_reduction%num_layers_3D = my_num_layers_3D layers_3D_C_reduction%max_num_layers_3D = & MAX(layers_3D_C_reduction%max_num_layers_3D, & my_num_layers_3D) layers_3D_C_reduction%side3D = NINT(SQRT(REAL(numnodes/my_num_layers_3D, KIND=real_8))) ! ! Create a new 3D communicator myprow = dbcsr_mp_myprow(mp_obj) mypcol = dbcsr_mp_mypcol(mp_obj) ! Row-wise order for color color = MOD(myprow, layers_3D_C_reduction%side3D)* & layers_3D_C_reduction%side3D + MOD(mypcol, layers_3D_C_reduction%side3D) ! Column-major order key = get_rank3D(myprow, mypcol, nprows, layers_3D_C_reduction%side3D) CALL mp_comm_split_direct(mygrp, layers_3D_C_reduction%grp3D, color, key) ! ! Create a 3D-row communicator based on the 3D communicator color = key/(nprows/layers_3D_C_reduction%side3D) CALL mp_comm_split_direct(layers_3D_C_reduction%grp3D, & layers_3D_C_reduction%rowgrp3D, color, key) END IF ELSE DBCSR_WARN('Cannot make 3D layers without experimental MPI algorithm enabled!') END IF END SUBROUTINE make_layers_3D_C_reduction SUBROUTINE release_layers_3D_C_reduction(release_buffers) !! Release communicators for 3D layers for C-reduction LOGICAL, OPTIONAL :: release_buffers INTEGER :: ibuff layers_3D_C_reduction%grp = mp_comm_null IF (layers_3D_C_reduction%rowgrp3D .NE. mp_comm_null) CALL mp_comm_free(layers_3D_C_reduction%rowgrp3D) IF (layers_3D_C_reduction%grp3D .NE. mp_comm_null) CALL mp_comm_free(layers_3D_C_reduction%grp3D) layers_3D_C_reduction%rowgrp3D = mp_comm_null layers_3D_C_reduction%grp3D = mp_comm_null layers_3D_C_reduction%num_layers_3D = 1 layers_3D_C_reduction%side3D = HUGE(1) IF (PRESENT(release_buffers)) THEN IF (release_buffers .AND. ALLOCATED(layers_3D_C_reduction%data_red3D)) THEN DO ibuff = 1, SIZE(layers_3D_C_reduction%data_red3D) CALL dbcsr_data_release(layers_3D_C_reduction%data_red3D(ibuff)) END DO DEALLOCATE (layers_3D_C_reduction%data_red3D) END IF END IF END SUBROUTINE release_layers_3D_C_reduction SUBROUTINE multiply_3D(imgdist_left, imgdist_right, & matrix_left, matrix_right, & product_matrix, & retain_sparsity, & filter_eps, flop, keep_product_data) !! Multiplies two DBCSR matrices (experimental MPI algorithm). !! This algorithm is experimental and it should be not used in !! production runs. TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist_left, imgdist_right TYPE(dbcsr_type), INTENT(IN) :: matrix_left, matrix_right TYPE(dbcsr_type), INTENT(INOUT), TARGET :: product_matrix !! DBCSR product matrix LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity !! retain the sparsity of the existing product matrix; default is no REAL(kind=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT) :: flop !! effective flop LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'multiply_3D' INTEGER :: blk, data_type, data_type_byte, final_step_k, handle, & handle1, handle2, icol3D, icol3D_send, ileft_buffer_calc, ileft_buffer_comm, & iright_buffer_calc, iright_buffer_comm, irow3D, irow3D_send, istep_k_ordered, ithread, & ivirt_k, last_step_k, left_col_mult, left_col_nimages, left_col_total_nimages, & left_max_data_size, left_max_meta_size, left_myfirstvcol, left_myfirstvrow, left_mypcol, & left_myprow, left_npcols, left_nprows, left_row_mult, left_row_nimages, & leftovers_first_k, leftovers_k, leftovers_shift_k, leftovers_start_k, min_nimages, & mycol3D, mypcol, myprow INTEGER :: myrank3D, myrow3D, myt, nblkrows_local, nbuffers, nbuffers_norms, ncols3D, & nranks3D, nrows3D, nthreads, numnodes, nvirt_k, proc3D_recv, proc3D_send, recv_vcol, & recv_vrow, right_col_mult, right_col_nimages, & right_max_data_size, right_max_meta_size, right_myfirstvcol, right_myfirstvrow, & right_mypcol, right_myprow, right_npcols, right_nprows, right_row_mult, & right_row_nimages, right_row_total_nimages, row, shift3D, shift3D_comm, shift3D_recv, & size_guess, size_guess_init, start_k, start_k_ordered, v_ki INTEGER(KIND=int_8) :: mem INTEGER, ALLOCATABLE, DIMENSION(:) :: left_vrow, product_matrix_epss_displ, & product_matrix_epss_size, product_matrix_meta, product_matrix_size_recv, & product_matrix_size_send, right_vcol INTEGER, ALLOCATABLE, DIMENSION(:, :) :: product_matrix_meta_displ, & product_matrix_meta_size TYPE(mp_request_type) :: request_epss, request_keep_sparsity TYPE(mp_request_type), DIMENSION(2) :: requests_reduction_size TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: requests_reduction INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_sizes2enum, enum2col_blk_sizes, & enum2row_blk_sizes, product_matrix_meta_recv, product_matrix_meta_send, & row_blk_sizes2enum INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: k_sizes INTEGER, DIMENSION(:, :, :), POINTER, CONTIGUOUS :: left_displ_layers3D, & left_images_size_layers3D, & right_displ_layers3D, & right_images_size_layers3D INTEGER, DIMENSION(dbcsr_slot_nblkrows_total: & dbcsr_slot_nfullcols_local) :: left_global_indices, right_global_indices INTEGER, POINTER :: istep_k_comm INTEGER, TARGET :: istep_k, istep_k_comm_curr LOGICAL :: do_layers3D, do_square_layers3D, & first_k, first_v_k, is_not_comm, & keep_sparsity, otf_filtering LOGICAL, ALLOCATABLE, DIMENSION(:) :: do_comm_left, do_comm_right REAL(kind=sp) :: filter_eps_sp REAL(kind=sp), ALLOCATABLE, DIMENSION(:), TARGET :: row_max_epss REAL(kind=sp), ALLOCATABLE, DIMENSION(:, :) :: left_norms, right_norms REAL(kind=sp), DIMENSION(:), POINTER, CONTIGUOUS :: product_matrix_epss TYPE(dbcsr_2d_array_obj) :: product_matrix3D TYPE(dbcsr_buffer), ALLOCATABLE, DIMENSION(:), & TARGET :: left_buffers, right_buffers TYPE(dbcsr_buffer), POINTER :: left_buffer_p, right_buffer_p TYPE(dbcsr_data_obj) :: data_get, data_send TYPE(dbcsr_mm_multrec_type_p), ALLOCATABLE, & DIMENSION(:, :, :) :: multrec TYPE(dbcsr_mp_obj) :: left_mp_obj, product_mp_obj, right_mp_obj TYPE(mn_local_sizes), ALLOCATABLE, DIMENSION(:) :: m_sizes, n_sizes TYPE(mp_comm_type) :: grp_left, grp_right CALL timeset(routineN, handle) ! NULLIFY (row_blk_sizes2enum, enum2row_blk_sizes) NULLIFY (col_blk_sizes2enum, enum2col_blk_sizes) NULLIFY (k_sizes) ! IF (PRESENT(retain_sparsity)) THEN keep_sparsity = retain_sparsity ELSE keep_sparsity = .FALSE. END IF otf_filtering = PRESENT(filter_eps) ! !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (nthreads) !$OMP MASTER nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() !$OMP END MASTER !$OMP END PARALLEL ! ! Dummy checks IF (.NOT. ASSOCIATED(product_matrix%wms)) & DBCSR_ABORT("Work matrices do not exist") IF (SIZE(product_matrix%wms) .NE. nthreads) & DBCSR_ABORT("Work matrices not correctly sized.") IF (.NOT. buffers_win%left%is_valid .OR. & .NOT. buffers_win%right%is_valid .OR. & .NOT. ASSOCIATED(buffers_win%left%meta) .OR. & .NOT. ASSOCIATED(buffers_win%right%meta) .OR. & .NOT. ASSOCIATED(left_images_size) .OR. & .NOT. ASSOCIATED(right_images_size) .OR. & .NOT. ALLOCATED(left_local_images_size) .OR. & .NOT. ALLOCATED(right_local_images_size)) & DBCSR_ABORT("No buffers associated for the experimental algo!") ! ! Set up variables flop = 0 data_type = dbcsr_get_data_type(product_matrix) data_type_byte = dbcsr_datatype_sizeof(data_type) left_row_nimages = imgdist_left%i%row_decimation left_row_mult = imgdist_left%i%row_multiplicity left_col_nimages = imgdist_left%i%col_decimation left_col_mult = imgdist_left%i%col_multiplicity right_row_nimages = imgdist_right%i%row_decimation right_row_mult = imgdist_right%i%row_multiplicity right_col_nimages = imgdist_right%i%col_decimation right_col_mult = imgdist_right%i%col_multiplicity left_mp_obj = dbcsr_distribution_mp(imgdist_left%i%main) right_mp_obj = dbcsr_distribution_mp(imgdist_right%i%main) product_mp_obj = dbcsr_distribution_mp(product_matrix%dist) numnodes = dbcsr_mp_numnodes(product_mp_obj) myprow = dbcsr_mp_myprow(product_mp_obj) mypcol = dbcsr_mp_mypcol(product_mp_obj) left_nprows = dbcsr_mp_nprows(left_mp_obj) left_npcols = dbcsr_mp_npcols(left_mp_obj) left_myprow = dbcsr_mp_myprow(left_mp_obj) left_mypcol = dbcsr_mp_mypcol(left_mp_obj) left_myfirstvrow = MOD(left_myprow, layers_3D_C_reduction%side3D)*left_row_nimages left_myfirstvcol = MOD(left_mypcol, layers_3D_C_reduction%side3D)*left_col_nimages right_nprows = dbcsr_mp_nprows(right_mp_obj) right_npcols = dbcsr_mp_npcols(right_mp_obj) right_myprow = dbcsr_mp_myprow(right_mp_obj) right_mypcol = dbcsr_mp_mypcol(right_mp_obj) right_myfirstvrow = MOD(right_myprow, layers_3D_C_reduction%side3D)*right_row_nimages right_myfirstvcol = MOD(right_mypcol, layers_3D_C_reduction%side3D)*right_col_nimages left_col_total_nimages = left_npcols*left_col_nimages right_row_total_nimages = right_nprows*right_row_nimages grp_right = buffers_win%right%subgrp grp_left = buffers_win%left%subgrp ! do_layers3D = layers_3D_C_reduction%num_layers_3D .GT. 1 myrow3D = myprow/layers_3D_C_reduction%side3D + 1 mycol3D = mypcol/layers_3D_C_reduction%side3D + 1 nrows3D = SIZE(left_images_size, 3) ncols3D = SIZE(right_images_size, 3) myrank3D = get_rank3D(myprow, mypcol, dbcsr_mp_nprows(product_mp_obj), layers_3D_C_reduction%side3D) nranks3D = layers_3D_C_reduction%num_layers_3D myprow = MOD(myprow, layers_3D_C_reduction%side3D) mypcol = MOD(mypcol, layers_3D_C_reduction%side3D) ! ! Dummy checks ! subcommunicators IF (.NOT. dbcsr_mp_has_subgroups(right_mp_obj)) & DBCSR_ABORT("Experimental algorithm requires rows subcommunicators for right matrix!") IF (.NOT. dbcsr_mp_has_subgroups(left_mp_obj)) & DBCSR_ABORT("Experimental algorithm requires columns subcommunicators for left matrix!") ! Right col nimages IF (right_col_nimages .NE. 1) & DBCSR_ABORT("Col nimages for right matrix is not 1!") ! Left row nimages IF (left_row_nimages .NE. 1) & DBCSR_ABORT("Row nimages for left matrix is not 1!") ! left/right matching IF (left_col_nimages .NE. right_row_mult) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_mult .NE. right_row_nimages) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_nimages*left_npcols .NE. right_row_nimages*right_nprows) & DBCSR_ABORT("Left/Right total mismatch") ! product/left matching IF (left_row_mult*dbcsr_mp_nprows(product_mp_obj) .NE. left_nprows) & DBCSR_ABORT("Product/Left total mismatch") ! product/left matching IF (right_col_mult*dbcsr_mp_npcols(product_mp_obj) .NE. right_npcols) & DBCSR_ABORT("Product/Right total mismatch") ! Check sizes from make_buffers IF (SIZE(left_images_size, 2) .NE. left_col_nimages .OR. & SIZE(right_images_size, 2) .NE. right_row_nimages) & DBCSR_ABORT("Mismatch in the sizes") ! dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, left_col_nimages) dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, right_row_nimages) ! ! The main transfer loop goes through the virtual rows/columns. ! The number of steps may be smaller if the grid dimension is very ! non-optimal (both left column images and right row images are > ! 1). min_nimages = MIN(left_col_nimages, right_row_nimages) nvirt_k = left_npcols*left_col_nimages ! ! Check RMA windows creation for original data CALL win_setup(buffers_win%left, do_win_create_left, requests_win_create(1)) CALL win_setup(buffers_win%right, do_win_create_right, requests_win_create(2)) ! ! Count the maximum possible multiplies per row for on-the-fly filtering ALLOCATE (product_matrix_epss_size(nrows3D), product_matrix_epss_displ(nrows3D)) IF (otf_filtering) THEN ! Wait for counts (sent in make_buffers) CALL timeset(routineN//"_count_rows", handle1) CALL mp_wait(request_count_rows) ! nblkrows_local = SIZE(left_total_row_counts) ALLOCATE (row_max_epss(nblkrows_local)) filter_eps_sp = REAL(filter_eps, KIND=KIND(row_max_epss)) !$OMP PARALLEL DO DEFAULT (NONE) & !$OMP SHARED(nblkrows_local,row_max_epss,filter_eps_sp,& !$OMP left_total_row_counts) ! Determine the maximum per-block epsilon DO row = 1, nblkrows_local row_max_epss(row) = & (filter_eps_sp/REAL(MAX(1, left_total_row_counts(row)), KIND=KIND(row_max_epss)))**2 END DO !$OMP END PARALLEL DO DEALLOCATE (left_total_row_counts) ! IF (do_layers3D .AND. nrows3D .GT. 1) THEN CALL mp_allgather(SIZE(row_max_epss), & product_matrix_epss_size, & layers_3D_C_reduction%rowgrp3D) size_guess = 0 DO irow3D = 1, nrows3D product_matrix_epss_displ(irow3D) = size_guess size_guess = size_guess + product_matrix_epss_size(irow3D) END DO ALLOCATE (product_matrix_epss(size_guess)) CALL mp_iallgather(row_max_epss, & product_matrix_epss, product_matrix_epss_size, product_matrix_epss_displ, & layers_3D_C_reduction%rowgrp3D, request_epss) ELSE product_matrix_epss_size(nrows3D) = SIZE(row_max_epss) product_matrix_epss_displ(nrows3D) = 0 product_matrix_epss => row_max_epss END IF CALL timestop(handle1) ELSE product_matrix_epss_size(:) = 0 product_matrix_epss_displ(:) = 0 ALLOCATE (product_matrix_epss(0)) END IF ! ! Exchange 3D meta for C matrix IF (do_layers3D .AND. keep_sparsity) THEN ALLOCATE (product_matrix_meta_size(nrows3D, ncols3D)) CALL mp_allgather(product_matrix%index(dbcsr_slot_size), & product_matrix_meta_size, layers_3D_C_reduction%grp3D) ALLOCATE (product_matrix_meta_displ(nrows3D, ncols3D)) size_guess = 0 DO icol3D = 1, ncols3D DO irow3D = 1, nrows3D product_matrix_meta_displ(irow3D, icol3D) = size_guess size_guess = size_guess + product_matrix_meta_size(irow3D, icol3D) END DO END DO ALLOCATE (product_matrix_meta(size_guess)) product_matrix%index(dbcsr_slot_nblks) = product_matrix%nblks product_matrix%index(dbcsr_slot_nze) = product_matrix%nze CALL mp_iallgather(product_matrix%index(1:product_matrix%index(dbcsr_slot_size)), & product_matrix_meta, product_matrix_meta_size, product_matrix_meta_displ, & layers_3D_C_reduction%grp3D, request_keep_sparsity) END IF ! ! Wait refs and max norms (sent in make_buffers) CALL timeset(routineN//"_sizes", handle1) CALL mp_waitall(requests) CALL timestop(handle1) DEALLOCATE (right_local_images_size, left_local_images_size) ! ! Needs to remap refs for virtual coordinates 3D CALL remap_layers3D(left_images_size, left_images_size_layers3D, left_displ_layers3D, & left_max_data_size, left_max_meta_size) CALL remap_layers3D(right_images_size, right_images_size_layers3D, right_displ_layers3D, & right_max_data_size, right_max_meta_size) left_max_meta_size = left_max_meta_size + dbcsr_num_slots right_max_meta_size = right_max_meta_size + dbcsr_num_slots ! do_square_layers3D = .FALSE. nbuffers_norms = 1 IF (nvirt_k .EQ. 1) THEN nbuffers = 1 ELSEIF (nrows3D .NE. ncols3D .OR. nranks3D .EQ. 1) THEN nbuffers = 2 ELSE ! Note that nrows3D==ncols3D >= 2 ! Last buffer is used as temporary for communications nbuffers = nrows3D + 1 nbuffers_norms = nrows3D do_square_layers3D = .TRUE. END IF ! ! update capacity of memory-pools IF (ASSOCIATED(memtype_abpanel_1%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_1%pool, & capacity=2) IF (ASSOCIATED(memtype_abpanel_2%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_2%pool, & capacity=2) IF (use_acc()) THEN ! enumerate the blocksizes to keep the following 2D-arrays small. CALL enumerate_blk_sizes(matrix_right%row_blk_size%low%data, & dbcsr_max_row_size(matrix_right), & row_blk_sizes2enum, enum2row_blk_sizes) CALL enumerate_blk_sizes(matrix_right%col_blk_size%low%data, & dbcsr_max_col_size(matrix_right), & col_blk_sizes2enum, enum2col_blk_sizes) END IF IF (nranks3D .GT. 1) THEN CALL dbcsr_mempool_limit_capacity(memtype_mpi_product%pool, & capacity=nranks3D - 1) END IF ! ! Prepare buffers for computation IF (nvirt_k .GT. 1) THEN ! Right CALL buffer_init(buffers_2%right, data_type, & right_max_data_size, & right_max_meta_size, & num_data=(nbuffers/2), & data_memory_type=memtype_abpanel_2, & trs_memory_type=memtype_trsbuffer_2) ! Left CALL buffer_init(buffers_2%left, data_type, & left_max_data_size, & left_max_meta_size, & num_data=(nbuffers/2), & data_memory_type=memtype_abpanel_2) END IF ! ! Prepare buffers for communication ! Right CALL buffer_init(buffers_1%right, data_type, & right_max_data_size, & right_max_meta_size, & num_data=(nbuffers - nbuffers/2), & data_memory_type=memtype_abpanel_1, & trs_memory_type=memtype_trsbuffer_1) ! Left CALL buffer_init(buffers_1%left, data_type, & left_max_data_size, & left_max_meta_size, & num_data=(nbuffers - nbuffers/2), & data_memory_type=memtype_abpanel_1) ! CALL setup_buffers(buffers_1%right, buffers_2%right, & right_buffers, nbuffers, & right_max_data_size, & right_max_meta_size, & matrix_right, imgdist_right) CALL setup_buffers(buffers_1%left, buffers_2%left, & left_buffers, nbuffers, & left_max_data_size, & left_max_meta_size, & matrix_left, imgdist_left) ! ! Setup the receive data pointers CALL dbcsr_data_init(data_get) CALL dbcsr_data_new(data_get, data_type) IF (do_layers3D) THEN CALL dbcsr_data_init(data_send) CALL dbcsr_data_new(data_send, data_type) ! Prepare buffers for 3D reduction IF (ALLOCATED(layers_3D_C_reduction%data_red3D)) THEN IF (SIZE(layers_3D_C_reduction%data_red3D) .LT. nthreads .OR. & layers_3D_C_reduction%data_type .NE. data_type) THEN DO myt = 1, SIZE(layers_3D_C_reduction%data_red3D) CALL dbcsr_data_release(layers_3D_C_reduction%data_red3D(myt)) END DO DEALLOCATE (layers_3D_C_reduction%data_red3D) layers_3D_C_reduction%data_type = 0 END IF END IF IF (.NOT. ALLOCATED(layers_3D_C_reduction%data_red3D)) THEN ALLOCATE (layers_3D_C_reduction%data_red3D(nthreads)) DO myt = 1, nthreads CALL dbcsr_data_init(layers_3D_C_reduction%data_red3D(myt)) CALL dbcsr_data_new(layers_3D_C_reduction%data_red3D(myt), data_type) END DO layers_3D_C_reduction%data_type = data_type END IF ALLOCATE (product_matrix_size_send(nthreads + 1), product_matrix_size_recv(nthreads + 1)) ALLOCATE (requests_reduction((nthreads + 1)*2)) END IF ! ! These values for meta data are used for global values right_global_indices(dbcsr_slot_nblkrows_total:dbcsr_slot_nfullcols_local) = & (/ & dbcsr_nblkrows_total(matrix_right), & dbcsr_nblkcols_total(matrix_right), & dbcsr_nfullrows_total(matrix_right), & dbcsr_nfullcols_total(matrix_right), & 0, 0, & dbcsr_nfullrows_local(matrix_right), & dbcsr_nfullcols_local(matrix_right)/) left_global_indices(dbcsr_slot_nblkrows_total:dbcsr_slot_nfullcols_local) = & (/ & dbcsr_nblkrows_total(matrix_left), & dbcsr_nblkcols_total(matrix_left), & dbcsr_nfullrows_total(matrix_left), & dbcsr_nfullcols_total(matrix_left), & 0, 0, & dbcsr_nfullrows_local(matrix_left), & dbcsr_nfullcols_local(matrix_left)/) ! ! Evaluate sizes for workspaces size_guess_init = 1 IF (.NOT. keep_sparsity .AND. use_acc()) THEN size_guess_init = product_matrix_size_guess(matrix_left, matrix_right, product_matrix, & left_max_data_size, right_max_data_size, & left_col_nimages, right_row_nimages, & nthreads) END IF ! ! Preallocate norms arrays IF (otf_filtering) THEN ALLOCATE (right_norms(right_max_meta_size/3, nbuffers_norms)) ALLOCATE (left_norms(left_max_meta_size/3, nbuffers_norms)) IF (do_layers3D .AND. nrows3D .GT. 1) THEN CALL mp_wait(request_epss) DEALLOCATE (row_max_epss) END IF ELSE ! The array must be valid when passed to called subroutines. ALLOCATE (right_norms(0, nbuffers_norms)) ALLOCATE (left_norms(0, nbuffers_norms)) END IF ! IF (do_layers3D .AND. keep_sparsity) CALL mp_wait(request_keep_sparsity) ! ALLOCATE (product_matrix3D%mats(nrows3D, ncols3D)) DO icol3D = 1, ncols3D DO irow3D = 1, nrows3D NULLIFY (product_matrix3D%mats(irow3D, icol3D)%matrix) END DO END DO ALLOCATE (multrec(0:nthreads - 1, nrows3D, ncols3D)) ! ! Here is the main loop ! 3D multiplication ! CALL timeset(routineN//"_loop", handle1) ! Take into account when ticks are not multiple of 3D layers leftovers_k = MOD(nvirt_k, nranks3D) leftovers_first_k = leftovers_k*myrank3D leftovers_start_k = 0 leftovers_shift_k = 0 IF (leftovers_k .GT. 0) THEN ! This is only for nrows3D==ncols3D leftovers_start_k = (nvirt_k/nrows3D - 1)*(myrank3D/nrows3D) - & (leftovers_k/nrows3D - 1)*(myrank3D/nrows3D) leftovers_shift_k = nranks3D*(leftovers_k/nrows3D) - leftovers_k*(MOD(myrank3D, nrows3D) + 1) END IF ! Ticks bounds start_k = (nvirt_k/nranks3D)*myrank3D last_step_k = nvirt_k + leftovers_first_k final_step_k = last_step_k - nranks3D ! Shift layers to keep local layer as the last one in computation shift3D = (mycol3D - 1)*nrows3D + & (nrows3D - myrow3D + 1)*(1 - MOD(mycol3D, 2)) + myrow3D*MOD(mycol3D, 2) iright_buffer_comm = 0 ileft_buffer_comm = 0 ALLOCATE (do_comm_right(ncols3D), do_comm_left(nrows3D)) ALLOCATE (right_vcol(ncols3D), left_vrow(nrows3D)) ALLOCATE (m_sizes(nrows3D), n_sizes(ncols3D)) irow3D_send = 0 icol3D_send = 0 first_k = .TRUE. first_v_k = .TRUE. istep_k_comm_curr = leftovers_first_k istep_k_comm => istep_k_comm_curr grouped_steps_index: DO istep_k = leftovers_first_k, last_step_k ! ! Wait data. Exclude the first iteration. wait: IF (istep_k .GT. leftovers_first_k) THEN IF (debug_mod) WRITE (*, '(1X,A)') routineN//" waiting for right and left" right_buffer_p => right_buffers(iright_buffer_calc) left_buffer_p => left_buffers(ileft_buffer_calc) IF (right_buffer_p%is_comm .AND. left_buffer_p%is_comm) THEN ! check if right matrix was already initialized IF (.NOT. right_buffer_p%matrix%valid) THEN CALL timeset(routineN//"_comm_right", handle2) CALL mp_waitall(right_buffer_p%get_requests(:)) CALL timestop(handle2) END IF ! check if left matrix was already initialized IF (.NOT. left_buffer_p%matrix%valid) THEN CALL timeset(routineN//"_comm_left", handle2) CALL mp_waitall(left_buffer_p%get_requests(:)) CALL timestop(handle2) END IF END IF END IF wait ! ! Matrix transfer. Transfer in all but the last loop iteration. shift3D_comm = shift3D xfer: DO WHILE (istep_k_comm .LT. last_step_k) start_k_ordered = start_k istep_k_ordered = istep_k_comm ! Put leftovers ticks always first IF (leftovers_k .GT. 0) THEN IF (istep_k_comm .LT. leftovers_first_k + leftovers_k) THEN start_k_ordered = leftovers_start_k ELSE istep_k_ordered = istep_k_comm + leftovers_shift_k END IF END IF first_k = MOD(istep_k_ordered, nranks3D) .EQ. 0 ivirt_k = istep_k_ordered/nranks3D IF (istep_k_comm .LT. leftovers_first_k + leftovers_k) THEN CALL row_col_3D_reflected(irow3D, icol3D, nrows3D, ncols3D, istep_k_ordered) ELSE CALL row_col_3D_reflected(irow3D, icol3D, nrows3D, ncols3D, shift3D) shift3D = shift3D + 1 END IF ! v_ki = MOD(ivirt_k, min_nimages) ! Reset communication flags at the first layer IF ((first_k .OR. istep_k_comm .EQ. leftovers_first_k) .AND. & istep_k_comm .EQ. istep_k_comm_curr) THEN do_comm_right(:) = .TRUE. do_comm_left(:) = .TRUE. END IF ! Take first image global virtual coordinates IF (v_ki .EQ. 0) THEN IF (istep_k_comm .GE. leftovers_first_k + leftovers_k) first_v_k = .FALSE. start_k_ordered = start_k_ordered + ivirt_k END IF IF (v_ki .EQ. 0 .OR. (first_v_k .AND. min_nimages .GT. 1)) THEN CALL image_calculator(imgdist_right, & vprow=recv_vrow, & vpcol=right_vcol(icol3D), & mypcol=mypcol, & myvprow=right_myfirstvrow, & myvpcol=right_myfirstvcol + (icol3D - 1)*layers_3D_C_reduction%side3D, & vprow_shift=start_k_ordered, & shifting='R') CALL image_calculator(imgdist_left, & vprow=left_vrow(irow3D), & vpcol=recv_vcol, & myprow=myprow, & myvprow=left_myfirstvrow + (irow3D - 1)*layers_3D_C_reduction%side3D, & myvpcol=left_myfirstvcol, & vpcol_shift=start_k_ordered, & shifting='L') END IF ! ! Set coordinates IF (do_square_layers3D) THEN ! Use the temporary buffers for the communication of the first tick IF (first_k) THEN iright_buffer_comm = nbuffers ileft_buffer_comm = nbuffers ELSE iright_buffer_comm = icol3D ileft_buffer_comm = irow3D END IF ELSE IF (do_comm_right(icol3D)) THEN iright_buffer_comm = MOD(iright_buffer_comm, nbuffers) + 1 END IF IF (do_comm_left(irow3D)) THEN ileft_buffer_comm = MOD(ileft_buffer_comm, nbuffers) + 1 END IF END IF ! ! Exit if data are already communicated IF (istep_k_comm .NE. istep_k_comm_curr) EXIT ! right_buffer_p => right_buffers(iright_buffer_comm) left_buffer_p => left_buffers(ileft_buffer_comm) right_buffer_p%coord3D = icol3D left_buffer_p%coord3D = irow3D ! ! First row, communicate right matrix IF (do_comm_right(icol3D)) THEN right_buffer_p%vprow = MOD(recv_vrow + v_ki, right_row_total_nimages) right_buffer_p%vpcol = right_vcol(icol3D) right_buffer_p%is_comm = .FALSE. END IF ! is_not_comm = .TRUE. IF (right_images_size_layers3D(imeta, icol3D, right_buffer_p%vprow) .NE. 0) THEN ! First col, communicate left matrix IF (do_comm_left(irow3D)) THEN left_buffer_p%vprow = left_vrow(irow3D) left_buffer_p%vpcol = MOD(recv_vcol + v_ki, left_col_total_nimages) left_buffer_p%is_comm = .FALSE. END IF ! IF (left_images_size_layers3D(imeta, irow3D, left_buffer_p%vpcol) .NE. 0) THEN ! Check if data is already communicated is_not_comm = do_comm_right(icol3D) .OR. do_comm_left(irow3D) IF (is_not_comm) THEN ! Right IF (do_comm_right(icol3D)) THEN IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_right", handle2) CALL acc_event_synchronize(right_buffer_p%data%d%acc_ready) CALL timestop(handle2) END IF ! do_comm_right(icol3D) = .FALSE. CALL rma_transfer(right_buffer_p%vprow, right_row_nimages, & right_images_size_layers3D(:, icol3D, right_buffer_p%vprow), & right_displ_layers3D(:, icol3D, right_buffer_p%vprow), & right_buffer_p, & buffers_win%right%meta_win, buffers_win%right%data_win, & data_get, data_type_byte, buffers_win%right, icol3D, ncols3D) END IF ! Left IF (do_comm_left(irow3D)) THEN IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_left", handle2) CALL acc_event_synchronize(left_buffer_p%data%d%acc_ready) CALL timestop(handle2) END IF ! do_comm_left(irow3D) = .FALSE. CALL rma_transfer(left_buffer_p%vpcol, left_col_nimages, & left_images_size_layers3D(:, irow3D, left_buffer_p%vpcol), & left_displ_layers3D(:, irow3D, left_buffer_p%vpcol), & left_buffer_p, & buffers_win%left%meta_win, buffers_win%left%data_win, & data_get, data_type_byte, buffers_win%left, irow3D, nrows3D) END IF END IF END IF END IF ! istep_k_comm_curr = istep_k_comm_curr + 1 ! Stop looping when data is communicated ! Only works for 4 layers IF (is_not_comm .OR. nranks3D .NE. 4) THEN istep_k_comm => istep_k IF ((istep_k_comm + 1) .EQ. istep_k_comm_curr) EXIT ! Restore coordinates by looping once again shift3D = shift3D_comm CYCLE END IF ! Keep looping until it starts a new communication (only for 4 layers) istep_k_comm => istep_k_comm_curr END DO xfer ! ! Create matrices and multrec's, only the first occurrence IF (.NOT. ASSOCIATED(product_matrix3D%mats(irow3D, icol3D)%matrix)) THEN IF (irow3D .EQ. myrow3D .AND. icol3D .EQ. mycol3D) THEN product_matrix3D%mats(irow3D, icol3D)%matrix => product_matrix ELSE ALLOCATE (product_matrix3D%mats(irow3D, icol3D)%matrix) IF (keep_sparsity) THEN size_guess = product_matrix_meta(product_matrix_meta_displ(irow3D, icol3D) + & dbcsr_slot_nze) CALL setup_buffer_matrix(product_matrix3D%mats(irow3D, icol3D)%matrix, & product_matrix, product_matrix_meta_size(irow3D, icol3D), & data_size=size_guess, & data_memory_type=memtype_mpi_product) product_matrix3D%mats(irow3D, icol3D)% & matrix%index(1:product_matrix_meta_size(irow3D, icol3D)) = & product_matrix_meta(product_matrix_meta_displ(irow3D, icol3D) + 1: & product_matrix_meta_displ(irow3D, icol3D) + & product_matrix_meta_size(irow3D, icol3D)) CALL dbcsr_data_clear(product_matrix3D%mats(irow3D, icol3D)%matrix%data_area, & ub=size_guess) ELSE CALL setup_buffer_matrix(product_matrix3D%mats(irow3D, icol3D)%matrix, & product_matrix, data_memory_type=memtype_mpi_product) END IF product_matrix3D%mats(irow3D, icol3D)%matrix%index(dbcsr_slot_home_prow) = & (irow3D - 1)*layers_3D_C_reduction%side3D + myprow product_matrix3D%mats(irow3D, icol3D)%matrix%index(dbcsr_slot_home_pcol) = & (icol3D - 1)*layers_3D_C_reduction%side3D + mypcol CALL dbcsr_reset_locals(product_matrix3D%mats(irow3D, icol3D)%matrix) product_matrix3D%mats(irow3D, icol3D)%matrix%nblks = 0 CALL dbcsr_repoint_index(product_matrix3D%mats(irow3D, icol3D)%matrix) END IF ! IF (.NOT. ASSOCIATED(m_sizes(irow3D)%sizes)) THEN ALLOCATE (m_sizes(irow3D)%sizes(dbcsr_nblkrows_local(product_matrix3D%mats(irow3D, icol3D)%matrix))) CALL local_filter(array_data(product_matrix3D%mats(irow3D, icol3D)%matrix%row_blk_size), & array_size(product_matrix3D%mats(irow3D, icol3D)%matrix%local_rows), & array_data(product_matrix3D%mats(irow3D, icol3D)%matrix%local_rows), & m_sizes(irow3D)%sizes) END IF IF (.NOT. ASSOCIATED(n_sizes(icol3D)%sizes)) THEN ALLOCATE (n_sizes(icol3D)%sizes(dbcsr_nblkcols_local(product_matrix3D%mats(irow3D, icol3D)%matrix))) CALL local_filter(array_data(product_matrix3D%mats(irow3D, icol3D)%matrix%col_blk_size), & array_size(product_matrix3D%mats(irow3D, icol3D)%matrix%local_cols), & array_data(product_matrix3D%mats(irow3D, icol3D)%matrix%local_cols), & n_sizes(icol3D)%sizes) END IF ! !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (size_guess, ithread) & !$OMP SHARED (product_matrix3D, multrec, & !$OMP keep_sparsity, filter_eps, & !$OMP product_matrix_epss, & !$OMP matrix_right, matrix_left, nthreads, & !$OMP irow3D, icol3D, myrow3D, mycol3D, keep_product_data, & !$OMP product_matrix_epss_displ, product_matrix_epss_size, & !$OMP memtype_product_wm, size_guess_init, nranks3D, m_sizes, n_sizes) ! ! Setup product work areas ! ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() ! IF (irow3D .NE. myrow3D .OR. icol3D .NE. mycol3D) THEN IF (keep_product_data) THEN CALL dbcsr_add_wm_from_matrix(product_matrix3D%mats(irow3D, icol3D)%matrix) ELSE CALL dbcsr_work_create(product_matrix3D%mats(irow3D, icol3D)%matrix, & work_mutable=.FALSE., memory_type=memtype_product_wm(ithread)%p) END IF !$OMP BARRIER END IF ! The work arrays have to be setup size_guess = product_matrix3D%mats(irow3D, icol3D)%matrix%wms(ithread + 1)%datasize ! Should be minimal IF (.NOT. keep_sparsity) THEN size_guess = MAX(size_guess, size_guess_init) END IF CALL dbcsr_data_ensure_size(product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%data_area, & size_guess) CALL dbcsr_data_set_size_referenced(product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%data_area, & product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%datasize) CALL ensure_array_size(product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%row_i, ub=1) CALL ensure_array_size(product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%col_i, ub=1) CALL ensure_array_size(product_matrix3D%mats(irow3D, icol3D)% & matrix%wms(ithread + 1)%blk_p, ub=1) ALLOCATE (multrec(ithread, irow3D, icol3D)%p) CALL dbcsr_mm_multrec_init(multrec(ithread, irow3D, icol3D)%p, & product=product_matrix3D%mats(irow3D, icol3D)%matrix, & keep_sparsity=keep_sparsity, & eps=filter_eps, & row_max_epss=product_matrix_epss(product_matrix_epss_displ(irow3D) + 1: & product_matrix_epss_displ(irow3D) + & product_matrix_epss_size(irow3D)), & block_estimate=0, & right_row_blk_size=dbcsr_row_block_sizes(matrix_right), & m_sizes=m_sizes(irow3D)%sizes, n_sizes=n_sizes(icol3D)%sizes, & nlayers=nranks3D, & keep_product_data=keep_product_data) !$OMP END PARALLEL ! product_matrix3D%mats(irow3D, icol3D)%matrix%nblks = 0 product_matrix3D%mats(irow3D, icol3D)%matrix%nze = 0 product_matrix3D%mats(irow3D, icol3D)%matrix%row_p(:) = 0 CALL dbcsr_data_set_size_referenced(product_matrix3D%mats(irow3D, icol3D)%matrix%data_area, 0) product_matrix3D%mats(irow3D, icol3D)%matrix%valid = .FALSE. END IF ! ! Do the multiplication. Exclude the first iteration. calc: IF (istep_k .GT. leftovers_first_k) THEN right_buffer_p => right_buffers(iright_buffer_calc) left_buffer_p => left_buffers(ileft_buffer_calc) irow3D = left_buffer_p%coord3D icol3D = right_buffer_p%coord3D IF (istep_k .GT. final_step_k) THEN !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (multrec, irow3D, icol3D, irow3D_send, icol3D_send, & !$OMP istep_k, final_step_k, product_matrix3D, & !$OMP handle2, requests_reduction_size, nthreads, & !$OMP product_matrix_meta_send, product_matrix_meta_recv, & !$OMP product_matrix_size_send, product_matrix_size_recv, & !$OMP buffers_win, data_send, data_get, proc3D_send, proc3D_recv, & !$OMP layers_3D_C_reduction, requests_reduction, & !$OMP dbcsr_mpi_statistics, data_type_byte) & !$OMP PRIVATE (ithread) ithread = 0 !$ ithread = omp_get_thread_num() ! Prepare data to send for 3D layer IF (istep_k .GT. final_step_k + 1) THEN CALL dbcsr_mm_multrec_finalize( & multrec(ithread, irow3D_send, icol3D_send)%p, & buffers_win%left%meta_red3D) !$OMP BARRIER !$OMP MASTER CALL timeset(routineN//"_red3D_size", handle2) CALL mp_waitall(requests_reduction_size) CALL timestop(handle2) CALL ensure_array_size(buffers_win%right%meta_red3D, & ub=product_matrix_size_recv(1), & nocopy=.TRUE.) product_matrix_meta_send => & buffers_win%left%meta_red3D(1:product_matrix_size_send(1)) product_matrix_meta_recv => & buffers_win%right%meta_red3D(1:product_matrix_size_recv(1)) CALL mp_isendrecv(product_matrix_meta_send, proc3D_send, & product_matrix_meta_recv, proc3D_recv, & layers_3D_C_reduction%grp3D, & requests_reduction(1), requests_reduction(2)) DO myt = 1, nthreads CALL dbcsr_data_ensure_size(layers_3D_C_reduction%data_red3D(myt), & product_matrix_size_recv(myt + 1), & nocopy=.TRUE.) CALL dbcsr_data_set_pointer( & area=data_send, & rsize=product_matrix_size_send(myt + 1), & csize=1, & pointee=product_matrix3D%mats(irow3D_send, icol3D_send)%matrix%wms(myt)%data_area) CALL dbcsr_data_set_pointer( & area=data_get, & rsize=product_matrix_size_recv(myt + 1), & csize=1, & pointee=layers_3D_C_reduction%data_red3D(myt)) CALL dbcsr_isendrecv_any(data_send, proc3D_send, & data_get, proc3D_recv, & layers_3D_C_reduction%grp3D, & requests_reduction(3 + (myt - 1)*2), & requests_reduction(4 + (myt - 1)*2)) CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(1, :), & product_matrix_size_send(myt + 1), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 1)) END DO !$OMP END MASTER END IF !$OMP END PARALLEL END IF ! IF (right_buffer_p%is_comm .AND. left_buffer_p%is_comm) THEN iright_buffer_calc = MIN(iright_buffer_calc, nbuffers_norms) ileft_buffer_calc = MIN(ileft_buffer_calc, nbuffers_norms) ! check if right matrix was already initialized IF (.NOT. right_buffer_p%matrix%valid) THEN IF (use_acc()) CALL dbcsr_data_host2dev(right_buffer_p%data) ! Repoint indices of matrices CALL make_meta(right_buffer_p, & right_row_total_nimages, & right_buffer_p%vprow, & right_buffer_p%vpcol, & imgdist=imgdist_right, do_merge_rows=.FALSE., & global_indices=right_global_indices) CALL ensure_array_size(k_sizes, ub=array_size(right_buffer_p%matrix%local_rows)) CALL local_filter(array_data(right_buffer_p%matrix%row_blk_size), & array_size(right_buffer_p%matrix%local_rows), & array_data(right_buffer_p%matrix%local_rows), & k_sizes) IF (otf_filtering) THEN CALL calculate_norms(right_buffer_p%matrix, & right_norms(:, iright_buffer_calc), & k_sizes, n_sizes(icol3D)%sizes) END IF IF (use_acc()) THEN CALL acc_transpose_blocks(right_buffer_p%matrix, & right_buffer_p%trs_stackbuf, & k_sizes, n_sizes(icol3D)%sizes, & row_blk_sizes2enum, enum2row_blk_sizes, & col_blk_sizes2enum, enum2col_blk_sizes, & noresize=.TRUE.) END IF END IF ! check if left matrix was already initialized IF (.NOT. left_buffer_p%matrix%valid) THEN IF (use_acc()) CALL dbcsr_data_host2dev(left_buffer_p%data) ! Repoint indices of matrices CALL make_meta(left_buffer_p, & left_col_total_nimages, & left_buffer_p%vprow, & left_buffer_p%vpcol, & imgdist=imgdist_left, do_merge_rows=.TRUE., & global_indices=left_global_indices, & nthreads=nthreads) IF (otf_filtering) THEN CALL calculate_norms(left_buffer_p%matrix, & left_norms(:, ileft_buffer_calc), & m_sizes(irow3D)%sizes, k_sizes) END IF END IF ! Wait for left and right buffers transfer to device before proceeding IF (use_acc()) THEN CALL timeset(routineN//"_sync_h2d", handle2) CALL acc_device_synchronize() CALL timestop(handle2) END IF ! CALL timeset(routineN//"_multrec", handle2) !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (left_buffer_p, ileft_buffer_calc, & !$OMP right_buffer_p, iright_buffer_calc, & !$OMP left_norms,right_norms, & !$OMP multrec, irow3D, icol3D, handle2, k_sizes) & !$OMP PRIVATE (ithread) & !$OMP REDUCTION (+: flop) ithread = 0 !$ ithread = omp_get_thread_num() CALL dbcsr_mm_multrec_multiply(multrec(ithread, irow3D, icol3D)%p, & left=left_buffer_p%matrix, & right=right_buffer_p%matrix, & flop=flop, & a_norms=left_norms(:, ileft_buffer_calc), & b_norms=right_norms(:, iright_buffer_calc), & k_sizes=k_sizes) !$OMP END PARALLEL CALL timestop(handle2) END IF ! Reduce 3D layers and finalize the local layer IF (istep_k .GT. final_step_k) THEN ! Wait for the other 3D layers to reduce IF (istep_k .GT. final_step_k + 1) THEN CALL timeset(routineN//"_red3D_data", handle2) CALL mp_waitall(requests_reduction) CALL timestop(handle2) DO myt = 0, nthreads - 1 DEALLOCATE (multrec(myt, irow3D_send, icol3D_send)%p) CALL dbcsr_work_destroy( & product_matrix3D%mats(irow3D_send, icol3D_send)%matrix%wms(myt + 1)) END DO DEALLOCATE (product_matrix3D%mats(irow3D_send, icol3D_send)%matrix%wms) CALL dbcsr_release(product_matrix3D%mats(irow3D_send, icol3D_send)%matrix) END IF irow3D_send = irow3D icol3D_send = icol3D ! Store the initial shift for the recv node IF (istep_k .EQ. final_step_k + 1) THEN shift3D_recv = shift3D - 4 END IF !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (multrec, irow3D, icol3D, product_matrix3D, & !$OMP memtype_mpi_buffer, nthreads, myt, istep_k, & !$OMP irow3D_send, icol3D_send, myrow3D, mycol3D, & !$OMP last_step_k, proc3D_send, proc3D_recv, & !$OMP product_matrix_size_send, product_matrix_size_recv, & !$OMP nrows3D, ncols3D, shift3D_recv, myrank3D, & !$OMP layers_3D_C_reduction, requests_reduction_size, & !$OMP final_step_k, handle2, buffers_win, g2l_map_rows, g2l_map_cols) & !$OMP PRIVATE (ithread) & !$OMP REDUCTION (+: flop) ithread = 0 !$ ithread = omp_get_thread_num() ! ! Evaluate the size of layers to send and set the buffers IF (irow3D .NE. myrow3D .OR. & icol3D .NE. mycol3D) THEN CALL dbcsr_mm_multrec_dev2host_init(multrec(ithread, irow3D, icol3D)%p) !$OMP ATOMIC product_matrix3D%mats(irow3D_send, icol3D_send)%matrix%nblks = & product_matrix3D%mats(irow3D_send, icol3D_send)%matrix%nblks + & dbcsr_mm_multrec_get_nblks(multrec(ithread, irow3D_send, icol3D_send)%p) !$OMP BARRIER !$OMP MASTER ! First (nthreads+1) positions are reserved for ! the offset sizes of each thread for meta CALL ensure_array_size(buffers_win%left%meta_red3D, & ub=product_matrix3D%mats(irow3D_send, icol3D_send)% & matrix%nblks*3 + (nthreads + 1), & nocopy=.TRUE.) ! Set the offsets buffers_win%left%meta_red3D(1) = nthreads + 1 DO myt = 0, nthreads - 1 buffers_win%left%meta_red3D(myt + 2) = & buffers_win%left%meta_red3D(myt + 1) + & dbcsr_mm_multrec_get_nblks(multrec(myt, irow3D_send, icol3D_send)%p)*3 product_matrix_size_send(myt + 2) = & dbcsr_mm_multrec_get_nze(multrec(myt, irow3D_send, icol3D_send)%p) END DO ! Send/recv data and meta sizes product_matrix_size_send(1) = & buffers_win%left%meta_red3D(nthreads + 1) proc3D_send = (icol3D_send - 1)*nrows3D + irow3D_send - 1 ! CALL row_col_3D_reflected(irow3D, icol3D, nrows3D, ncols3D, shift3D_recv) shift3D_recv = shift3D_recv - 1 proc3D_recv = (icol3D - 1)*nrows3D + irow3D - 1 CALL mp_isendrecv(product_matrix_size_send, proc3D_send, & product_matrix_size_recv, proc3D_recv, & layers_3D_C_reduction%grp3D, & requests_reduction_size(1), & requests_reduction_size(2)) !$OMP END MASTER ELSE IF (istep_k .NE. last_step_k) & DBCSR_ABORT("Last layer does not correspond to local layer") END IF ! Reduce to the local layer IF (istep_k .GT. final_step_k + 1) THEN IF (dbcsr_data_get_size_referenced(layers_3D_C_reduction%data_red3D(ithread + 1)) .GT. 0) THEN CALL timeset(routineN//"_red3D", handle2) CALL dbcsr_mm_multrec_red3D(multrec(ithread, myrow3D, mycol3D)%p, & buffers_win%right%meta_red3D, & layers_3D_C_reduction%data_red3D(ithread + 1), & flop, g2l_map_rows, g2l_map_cols) CALL timestop(handle2) END IF END IF !$OMP END PARALLEL END IF END IF calc ! ! Swap temporary buffers for the first tick IF (do_square_layers3D .AND. first_k .AND. & istep_k .LT. last_step_k) THEN iright_buffer_comm = right_buffers(iright_buffer_comm)%coord3D ileft_buffer_comm = left_buffers(ileft_buffer_comm)%coord3D CALL swap_buffers(right_buffers(iright_buffer_comm), right_buffers(nbuffers)) CALL swap_buffers(left_buffers(ileft_buffer_comm), left_buffers(nbuffers)) END IF ! iright_buffer_calc = iright_buffer_comm ileft_buffer_calc = ileft_buffer_comm END DO grouped_steps_index ! CALL timestop(handle1) ! CALL m_memory(mem) max_memory = MAX(max_memory, REAL(mem)) ! IF (do_layers3D .AND. keep_sparsity) THEN DEALLOCATE (product_matrix_meta_size, product_matrix_meta_displ) DEALLOCATE (product_matrix_meta) END IF DEALLOCATE (right_norms, left_norms) DEALLOCATE (product_matrix_epss_size, product_matrix_epss_displ) IF (.NOT. otf_filtering .OR. (do_layers3D .AND. nrows3D .GT. 1)) THEN DEALLOCATE (product_matrix_epss) ELSE DEALLOCATE (row_max_epss) END IF ! DEALLOCATE (left_images_size, right_images_size) NULLIFY (left_images_size, right_images_size) DEALLOCATE (left_images_size_layers3D, left_displ_layers3D) DEALLOCATE (right_images_size_layers3D, right_displ_layers3D) ! ! Deallocate 3D layers IF (do_layers3D) THEN DEALLOCATE (product_matrix_size_send, product_matrix_size_recv) DEALLOCATE (requests_reduction) DO icol3D = 1, ncols3D DO irow3D = 1, nrows3D IF (irow3D .NE. myrow3D .OR. icol3D .NE. mycol3D) THEN DEALLOCATE (product_matrix3D%mats(irow3D, icol3D)%matrix) END IF END DO END DO CALL dbcsr_data_clear_pointer(data_send) CALL dbcsr_data_release(data_send) END IF DEALLOCATE (product_matrix3D%mats) ! Finalize local layer !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (multrec, myrow3D, mycol3D) & !$OMP PRIVATE (ithread) ithread = 0 !$ ithread = omp_get_thread_num() CALL dbcsr_mm_multrec_finalize(multrec(ithread, myrow3D, mycol3D)%p) DEALLOCATE (multrec(ithread, myrow3D, mycol3D)%p) !$OMP END PARALLEL DEALLOCATE (multrec) DEALLOCATE (g2l_map_rows, g2l_map_cols) CALL dbcsr_finalize(product_matrix, reshuffle=PRESENT(filter_eps) .AND. .NOT. keep_sparsity) ! DO irow3D = 1, nrows3D DEALLOCATE (m_sizes(irow3D)%sizes) END DO DEALLOCATE (m_sizes) DO icol3D = 1, ncols3D DEALLOCATE (n_sizes(icol3D)%sizes) END DO DEALLOCATE (n_sizes) IF (ASSOCIATED(k_sizes)) DEALLOCATE (k_sizes) ! CALL dbcsr_data_clear_pointer(data_get) CALL dbcsr_data_release(data_get) ! ! clean-up of communication buffers DO v_ki = 1, nbuffers CALL dbcsr_data_clear_pointer(left_buffers(v_ki)%data) IF (left_buffers(v_ki)%data%d%memory_type%acc_devalloc) THEN CALL acc_event_destroy(left_buffers(v_ki)%data%d%acc_ready) END IF CALL dbcsr_data_release(left_buffers(v_ki)%data) NULLIFY (left_buffers(v_ki)%matrix%index) CALL dbcsr_release(left_buffers(v_ki)%matrix) ! CALL dbcsr_data_clear_pointer(right_buffers(v_ki)%data) IF (right_buffers(v_ki)%data%d%memory_type%acc_devalloc) THEN CALL acc_event_destroy(right_buffers(v_ki)%data%d%acc_ready) END IF CALL dbcsr_data_release(right_buffers(v_ki)%data) NULLIFY (right_buffers(v_ki)%matrix%index) CALL dbcsr_release(right_buffers(v_ki)%matrix) IF (use_acc()) THEN CALL dbcsr_data_clear_pointer(right_buffers(v_ki)%trs_stackbuf) IF (right_buffers(v_ki)%trs_stackbuf%d%memory_type%acc_devalloc) THEN CALL acc_event_destroy(right_buffers(v_ki)%trs_stackbuf%d%acc_ready) END IF CALL dbcsr_data_release(right_buffers(v_ki)%trs_stackbuf) END IF END DO DEALLOCATE (left_buffers, right_buffers) DEALLOCATE (do_comm_left, do_comm_right) DEALLOCATE (right_vcol, left_vrow) IF (use_acc()) THEN DEALLOCATE (row_blk_sizes2enum, enum2row_blk_sizes) DEALLOCATE (col_blk_sizes2enum, enum2col_blk_sizes) END IF ! IF (debug_mod) THEN v_ki = 0 DO blk = 1, SIZE(product_matrix%blk_p) v_ki = MAX(v_ki, ABS(product_matrix%blk_p(blk))) END DO WRITE (*, *) routineN//" Actual final size", & LOG(REAL(dbcsr_data_get_size(product_matrix%data_area)))/LOG(10.0), & LOG(REAL(v_ki))/LOG(10.0) END IF ! CALL timestop(handle) END SUBROUTINE multiply_3D SUBROUTINE win_setup(buffer, do_win_create, request) TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer LOGICAL, DIMENSION(:), INTENT(INOUT) :: do_win_create TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(len=*), PARAMETER :: routineN = 'win_setup' INTEGER :: handle, handle1, myproc CALL timeset(routineN, handle) IF (buffer%has_rma_win) THEN CALL timeset(routineN//"_win_check", handle1) CALL mp_wait(request) CALL timestop(handle1) IF (do_win_create(1)) THEN CALL mp_win_unlock_all(buffer%data_win) CALL mp_win_free(buffer%data_win) END IF IF (do_win_create(2)) THEN CALL mp_win_unlock_all(buffer%meta_win) CALL mp_win_free(buffer%meta_win) END IF END IF CALL dbcsr_data_release(buffer%data_before_resize) IF (ASSOCIATED(buffer%meta_before_resize)) THEN CALL memory_deallocate(buffer%meta_before_resize, memtype_mpi_buffer) NULLIFY (buffer%meta_before_resize) END IF ! CALL mp_environ(taskid=myproc, groupid=buffer%subgrp) buffer%myproc = myproc IF (do_win_create(1)) THEN CALL dbcsr_win_create_any(buffer%data, buffer%subgrp, buffer%data_win) CALL mp_win_lock_all(buffer%data_win) END IF IF (do_win_create(2)) THEN CALL mp_win_create(buffer%meta, buffer%subgrp, buffer%meta_win) CALL mp_win_lock_all(buffer%meta_win) END IF ! buffer%has_rma_win = .TRUE. CALL timestop(handle) END SUBROUTINE win_setup SUBROUTINE row_col_3D_reflected(irow3D, icol3D, nrows3D, ncols3D, shift3D) !! Apply reflected order, i.e. row increasing value for odd col value, !! row decreasing value for even col value INTEGER, INTENT(INOUT) :: irow3D, icol3D INTEGER, INTENT(IN) :: nrows3D, ncols3D, shift3D INTEGER :: odd_or_even icol3D = MOD(shift3D/nrows3D, ncols3D) + 1 irow3D = MOD(shift3D, nrows3D) odd_or_even = MOD(icol3D, 2) irow3D = (nrows3D - irow3D)*(1 - odd_or_even) + (irow3D + 1)*odd_or_even END SUBROUTINE row_col_3D_reflected SUBROUTINE setup_buffers(buffer_1, buffer_2, buffers, nbuffers, data_size, meta_size, matrix, imgdist) TYPE(dbcsr_buffer), INTENT(INOUT), TARGET :: buffer_1, buffer_2 TYPE(dbcsr_buffer), ALLOCATABLE, DIMENSION(:), & INTENT(INOUT) :: buffers INTEGER, INTENT(IN) :: nbuffers, data_size, meta_size TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist INTEGER :: ibuffer, jbuffer INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: meta_p LOGICAL :: has_trs_stackbuf TYPE(dbcsr_buffer), POINTER :: buffer_p ALLOCATE (buffers(nbuffers)) has_trs_stackbuf = dbcsr_data_valid(buffer_1%trs_stackbuf) .OR. dbcsr_data_valid(buffer_2%trs_stackbuf) DO ibuffer = 1, nbuffers jbuffer = (ibuffer - 1)/2 IF (MOD(ibuffer, 2) .EQ. 1) THEN buffer_p => buffer_1 ELSE buffer_p => buffer_2 END IF ! Use slices for the 3D buffers CALL dbcsr_data_init(buffers(ibuffer)%data) CALL dbcsr_data_new(buffers(ibuffer)%data, dbcsr_data_get_type(buffer_p%data), & memory_type=dbcsr_data_get_memory_type(buffer_p%data)) IF (buffers(ibuffer)%data%d%memory_type%acc_devalloc) THEN CALL acc_event_create(buffers(ibuffer)%data%d%acc_ready) END IF CALL dbcsr_data_set_pointer( & area=buffers(ibuffer)%data, & rsize=data_size, & csize=1, & pointee=buffer_p%data, & source_lb=data_size*jbuffer + 1) ! Use meta_p pointer to avoid warning target-lifetime meta_p => buffer_p%meta(meta_size*jbuffer + 1: & meta_size*(jbuffer + 1)) buffers(ibuffer)%meta => meta_p IF (has_trs_stackbuf) THEN CALL dbcsr_data_init(buffers(ibuffer)%trs_stackbuf) CALL dbcsr_data_new(buffers(ibuffer)%trs_stackbuf, dbcsr_data_get_type(buffer_p%trs_stackbuf), & memory_type=dbcsr_data_get_memory_type(buffer_p%trs_stackbuf)) IF (buffers(ibuffer)%trs_stackbuf%d%memory_type%acc_devalloc) THEN CALL acc_event_create(buffers(ibuffer)%trs_stackbuf%d%acc_ready) END IF CALL dbcsr_data_set_pointer( & area=buffers(ibuffer)%trs_stackbuf, & rsize=meta_size/3, & csize=1, & pointee=buffer_p%trs_stackbuf, & source_lb=(meta_size/3)*jbuffer + 1) END IF CALL setup_buffer_matrix_image(buffers(ibuffer)%matrix, imgdist, matrix, & buffers(ibuffer)%data, & buffers(ibuffer)%meta) END DO END SUBROUTINE setup_buffers SUBROUTINE setup_buffer_matrix_image(matrix, imgdist, & template_matrix, data_buffer, & meta_buffer) TYPE(dbcsr_type), INTENT(INOUT) :: matrix TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist TYPE(dbcsr_type), INTENT(IN) :: template_matrix TYPE(dbcsr_data_obj), INTENT(INOUT) :: data_buffer INTEGER, DIMENSION(:), INTENT(IN), TARGET, CONTIGUOUS :: meta_buffer matrix = dbcsr_type() CALL dbcsr_create(matrix, & "Buffer image of "//template_matrix%name, & imgdist%i%main, & dbcsr_type_no_symmetry, & row_blk_size_obj=template_matrix%row_blk_size, & col_blk_size_obj=template_matrix%col_blk_size, & data_type=dbcsr_data_get_type(data_buffer), & data_buffer=data_buffer, & max_rbs=template_matrix%max_rbs, max_cbs=template_matrix%max_cbs, & row_blk_offset=template_matrix%row_blk_offset, & col_blk_offset=template_matrix%col_blk_offset, & index_memory_type=memtype_mpi_buffer, & make_index=.FALSE.) matrix%index => meta_buffer matrix%negate_real = template_matrix%negate_real matrix%negate_imaginary = template_matrix%negate_imaginary matrix%local_indexing = .TRUE. matrix%list_indexing = .TRUE. END SUBROUTINE setup_buffer_matrix_image SUBROUTINE swap_buffers(buffers_1, buffers_2) TYPE(dbcsr_buffer), INTENT(INOUT) :: buffers_1, buffers_2 TYPE(dbcsr_buffer) :: tmp tmp = buffers_1 buffers_1 = buffers_2 buffers_2 = tmp END SUBROUTINE swap_buffers SUBROUTINE rma_transfer(recv_vproc, nimages, & size_layers3D, displ_layers3D, & buffer, & meta_win, data_win, & data_get, data_type_byte, & buffer_win, layer3D, nlayers3D) INTEGER, INTENT(IN) :: recv_vproc, nimages INTEGER, DIMENSION(:), INTENT(IN) :: size_layers3D, displ_layers3D TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer TYPE(mp_win_type), INTENT(IN) :: meta_win, data_win TYPE(dbcsr_data_obj), INTENT(INOUT) :: data_get INTEGER, INTENT(IN) :: data_type_byte TYPE(dbcsr_buffer), INTENT(IN) :: buffer_win INTEGER, INTENT(IN) :: layer3D, nlayers3D INTEGER :: recv_proc INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: meta_get buffer%is_comm = .TRUE. buffer%get_requests(:) = mp_request_null recv_proc = (recv_vproc/nimages)*nlayers3D + layer3D - 1 ! meta_get => buffer%meta(dbcsr_num_slots + 1:dbcsr_num_slots + size_layers3D(imeta)) buffer%meta_size = size_layers3D(imeta) CALL mp_rget(meta_get, recv_proc, & meta_win, & buffer_win%meta, & buffer_win%myproc, & disp=displ_layers3D(imeta), & request=buffer%get_requests(1)) CALL dbcsr_data_set_pointer( & area=data_get, & rsize=size_layers3D(idata), & csize=1, & pointee=buffer%data, & source_lb=1) CALL dbcsr_rget_any(data_get, recv_proc, & data_win, & buffer_win%data, & buffer_win%myproc, & disp=displ_layers3D(idata), & request=buffer%get_requests(2)) CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(1, :), & size_layers3D(idata), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 1)) dbcsr_mpi_statistics%nexchanged = dbcsr_mpi_statistics%nexchanged + 1 ! ! Set the referenced sizes to the actual data moved via MPI CALL dbcsr_data_set_size_referenced(buffer%data, size_layers3D(idata)) buffer%matrix%valid = .FALSE. END SUBROUTINE rma_transfer SUBROUTINE setup_rec_index_images(meta_buffer, img_nblks_rows, img_nblks_cols, & refs_size, refs_displ, size_index, has_threads) INTEGER, DIMENSION(:), INTENT(INOUT) :: meta_buffer INTEGER, DIMENSION(:), INTENT(IN) :: img_nblks_rows, img_nblks_cols, & refs_size, refs_displ INTEGER, INTENT(IN) :: size_index LOGICAL, INTENT(IN) :: has_threads CHARACTER(len=*), PARAMETER :: routineN = 'setup_rec_index_images' INTEGER :: handle, in, nblkcols_local, & nblkrows_local, t_f, t_l, t_size !$ INTEGER :: ithread CALL timeset(routineN, handle) IF (has_threads) THEN nblkrows_local = img_nblks_rows(1) ELSE nblkcols_local = img_nblks_cols(1) END IF ! DO in = 1, SIZE(refs_size) IF (refs_size(in) .EQ. 0) CYCLE ! Number of blocks t_size = (refs_size(in) - size_index)/3 IF (has_threads) THEN nblkcols_local = img_nblks_cols(in) ELSE nblkrows_local = img_nblks_rows(in) END IF t_f = 1 t_l = t_size !$OMP PARALLEL IF (has_threads) DEFAULT (NONE) & !$OMP PRIVATE (ithread) & !$OMP FIRSTPRIVATE (t_f, t_l, t_size) & !$OMP SHARED (meta_buffer, in, has_threads, refs_displ, & !$OMP size_index, nblkrows_local, nblkcols_local) !$ ithread = OMP_GET_THREAD_NUM() + 1 !$ IF (has_threads) THEN !$ t_f = meta_buffer(refs_displ(in) + ithread) + 1 !$ t_l = meta_buffer(refs_displ(in) + ithread + 1) !$ END IF t_size = t_l - t_f + 1 IF (t_size .GT. 0) THEN CALL rec_sort_index(1, nblkrows_local, & 1, nblkcols_local, & t_size, & meta_buffer(refs_displ(in) + size_index + t_f*3 - 2: & refs_displ(in) + size_index + t_l*3), & 0) END IF !$OMP END PARALLEL END DO CALL timestop(handle) END SUBROUTINE setup_rec_index_images SUBROUTINE buffer_init(buffer, data_type, & !! Init buffer data_size, meta_size, & num_data, & data_memory_type, trs_memory_type) TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer INTEGER, INTENT(IN) :: data_type, data_size, meta_size INTEGER, INTENT(IN), OPTIONAL :: num_data TYPE(dbcsr_memtype_type), INTENT(IN) :: data_memory_type TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: trs_memory_type INTEGER :: my_num_data LOGICAL :: new_trs_stackbuf my_num_data = 1 IF (PRESENT(num_data)) THEN my_num_data = num_data ELSE IF (dbcsr_data_valid(buffer%data_before_resize) .OR. ASSOCIATED(buffer%meta_before_resize)) & DBCSR_ABORT("Previous data area already initialized.") CALL dbcsr_data_init(buffer%data_before_resize) CALL dbcsr_data_new(buffer%data_before_resize, data_type, memory_type=data_memory_type) END IF new_trs_stackbuf = PRESENT(trs_memory_type) .AND. use_acc() ! IF (buffer%is_valid) THEN ! Invalid buffers if data_type is different IF (dbcsr_data_get_type(buffer%data) .NE. data_type) THEN CALL dbcsr_data_release(buffer%data) IF (new_trs_stackbuf) THEN CALL dbcsr_data_release(buffer%trs_stackbuf) END IF buffer%is_valid = .FALSE. END IF END IF ! IF (.NOT. buffer%is_valid) THEN ! First initialization CALL dbcsr_data_init(buffer%data) CALL dbcsr_data_new(buffer%data, data_type=data_type, & data_size=data_size*my_num_data, memory_type=data_memory_type) CALL dbcsr_data_set_size_referenced(buffer%data, data_size*my_num_data) IF (new_trs_stackbuf) THEN CALL dbcsr_data_init(buffer%trs_stackbuf) CALL dbcsr_data_new(buffer%trs_stackbuf, & data_type=dbcsr_type_int_4, data_size=(meta_size/3)*my_num_data, & memory_type=trs_memory_type) END IF buffer%is_valid = .TRUE. ELSE IF (PRESENT(num_data)) THEN CALL dbcsr_data_ensure_size(buffer%data, data_size*my_num_data, nocopy=.TRUE.) IF (new_trs_stackbuf) THEN CALL dbcsr_data_ensure_size(buffer%trs_stackbuf, (meta_size/3)*my_num_data, nocopy=.TRUE.) END IF ELSE ! Case for MPI windows ! data_before_resize keeps the pointer to previous data in the case of reallocation CALL dbcsr_data_ensure_size(buffer%data, data_size, nocopy=.TRUE., & area_resize=buffer%data_before_resize) END IF END IF ! IF (PRESENT(num_data)) THEN CALL ensure_array_size(buffer%meta, ub=meta_size*my_num_data, nocopy=.TRUE., & memory_type=memtype_mpi_buffer) ELSE ! Case for MPI windows ! meta_before_resize keeps the pointer to previous meta in the case of reallocation CALL ensure_array_size(buffer%meta, array_resize=buffer%meta_before_resize, & ub=meta_size, nocopy=.TRUE., & memory_type=memtype_mpi_buffer) END IF ! buffer%is_comm = .FALSE. END SUBROUTINE buffer_init SUBROUTINE buffers_release() !! Release all buffers IF (request_sync_mult .NE. mp_request_null) CALL mp_wait(request_sync_mult) request_sync_mult = mp_request_null CALL buffer_release(buffers_1%right) CALL buffer_release(buffers_1%left) CALL buffer_release(buffers_2%right) CALL buffer_release(buffers_2%left) CALL buffer_release(buffers_win%right) CALL buffer_release(buffers_win%left) ! IF (dbcsr_data_valid(make_buffers_data_send)) CALL dbcsr_data_release(make_buffers_data_send) IF (dbcsr_data_valid(make_buffers_data_recv)) CALL dbcsr_data_release(make_buffers_data_recv) IF (ASSOCIATED(make_buffers_meta_send)) CALL memory_deallocate(make_buffers_meta_send, memtype_mpi_buffer) IF (ASSOCIATED(make_buffers_meta_recv)) CALL memory_deallocate(make_buffers_meta_recv, memtype_mpi_buffer) END SUBROUTINE buffers_release SUBROUTINE buffer_release(buffer) !! Release buffer TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer IF (buffer%has_rma_win) THEN CALL mp_win_unlock_all(buffer%data_win) CALL mp_win_free(buffer%data_win) CALL mp_win_unlock_all(buffer%meta_win) CALL mp_win_free(buffer%meta_win) buffer%has_rma_win = .FALSE. buffer%grp = mp_comm_null IF (buffer%subgrp .NE. mp_comm_null .AND. buffer%num_layers_3D .GT. 1) & CALL mp_comm_free(buffer%subgrp) buffer%subgrp = mp_comm_null buffer%num_layers_3D = 1 END IF ! IF (buffer%is_valid) THEN CALL dbcsr_data_release(buffer%data) IF (dbcsr_data_valid(buffer%trs_stackbuf)) THEN CALL dbcsr_data_release(buffer%trs_stackbuf) END IF IF (dbcsr_data_valid(buffer%data_before_resize)) THEN CALL dbcsr_data_release(buffer%data_before_resize) END IF buffer%is_valid = .FALSE. END IF IF (ASSOCIATED(buffer%meta)) THEN CALL memory_deallocate(buffer%meta, memtype_mpi_buffer) NULLIFY (buffer%meta) END IF IF (ASSOCIATED(buffer%meta_before_resize)) THEN CALL memory_deallocate(buffer%meta_before_resize, memtype_mpi_buffer) NULLIFY (buffer%meta_before_resize) END IF IF (ASSOCIATED(buffer%meta_red3D)) THEN CALL memory_deallocate(buffer%meta_red3D, memtype_mpi_buffer) NULLIFY (buffer%meta_red3D) END IF END SUBROUTINE buffer_release SUBROUTINE make_meta(buffer, ntotal_images, & !! Create meta indices vprow, vpcol, & imgdist, do_merge_rows, & global_indices, & nthreads) TYPE(dbcsr_buffer), INTENT(INOUT) :: buffer INTEGER, INTENT(IN) :: ntotal_images, vprow, vpcol TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist LOGICAL, INTENT(IN) :: do_merge_rows INTEGER, DIMENSION(:), INTENT(IN) :: global_indices INTEGER, INTENT(IN), OPTIONAL :: nthreads INTEGER :: size_index buffer%matrix%index(dbcsr_slot_size) = & buffer%meta_size + dbcsr_num_slots size_index = 0 IF (PRESENT(nthreads)) THEN !$ size_index = nthreads + 1 END IF buffer%matrix%index(dbcsr_slot_nblks) = & (buffer%meta_size - size_index)/3 buffer%matrix%index(dbcsr_slot_nze) = & dbcsr_data_get_size_referenced(buffer%data) buffer%matrix%index(dbcsr_slot_dense) = 0 buffer%matrix%index(dbcsr_slot_nblkrows_total:dbcsr_slot_nfullcols_local) = & global_indices(:) buffer%matrix%index(dbcsr_slot_type:dbcsr_num_slots) = 0 ! Virtual coords IF (do_merge_rows) THEN buffer%matrix%index(dbcsr_slot_home_vprow) = vprow buffer%matrix%index(dbcsr_slot_home_vpcol) = MOD(vpcol, ntotal_images) ELSE buffer%matrix%index(dbcsr_slot_home_vprow) = MOD(vprow, ntotal_images) buffer%matrix%index(dbcsr_slot_home_vpcol) = vpcol END IF buffer%matrix%index(dbcsr_slot_row_p) = 1 buffer%matrix%index(dbcsr_slot_col_i) = 1 buffer%matrix%index(dbcsr_slot_blk_p) = 1 ! thr_c size_index = dbcsr_num_slots !$ IF (PRESENT(nthreads)) THEN !$ size_index = size_index + nthreads + 1 !$ buffer%matrix%index(dbcsr_slot_thr_c) = dbcsr_num_slots + 1 !$ buffer%matrix%index(dbcsr_slot_thr_c + 1) = size_index !$ END IF buffer%matrix%index(dbcsr_slot_coo_l) = size_index + 1 buffer%matrix%index(dbcsr_num_slots) = buffer%matrix%index(dbcsr_slot_size) ! ! Reset CALL dbcsr_reset_vlocals(buffer%matrix, imgdist) ! ! Repoint index buffer%matrix%nblks = 0 buffer%matrix%nze = 0 CALL dbcsr_repoint_index(buffer%matrix) buffer%matrix%valid = .TRUE. END SUBROUTINE make_meta SUBROUTINE remap_layers3D(refs_size, refs_size_layers3D, refs_displ_layers3D, & !! Remap the 4-rank array in a 3-rank array by introducing the virtual coordinate data_size, meta_size) INTEGER, DIMENSION(:, :, :, :), INTENT(IN), & CONTIGUOUS, POINTER :: refs_size INTEGER, DIMENSION(:, :, :), INTENT(OUT), & CONTIGUOUS, POINTER :: refs_size_layers3D, refs_displ_layers3D INTEGER, INTENT(OUT) :: data_size, meta_size INTEGER :: ilayer, image, iproc, nimages, & nlayers3D, nprocs nimages = SIZE(refs_size, 2) nlayers3D = SIZE(refs_size, 3) nprocs = SIZE(refs_size, 4) ! ALLOCATE (refs_size_layers3D(idata:imeta, nlayers3D, 0:nimages*nprocs - 1)) ALLOCATE (refs_displ_layers3D(idata:imeta, nlayers3D, 0:nimages*nprocs - 1)) data_size = 0; meta_size = 0 ! !$OMP PARALLEL DO DEFAULT (NONE) & !$OMP SHARED (nprocs, nimages, nlayers3D, & !$OMP refs_size_layers3D, refs_displ_layers3D, refs_size) & !$OMP PRIVATE (iproc,image,ilayer) & !$OMP REDUCTION (MAX : data_size, meta_size) DO iproc = 0, nprocs - 1 DO ilayer = 1, nlayers3D DO image = 1, nimages refs_size_layers3D(:, ilayer, image + iproc*nimages - 1) = refs_size(:, image, ilayer, iproc) data_size = MAX(data_size, refs_size(idata, image, ilayer, iproc)) meta_size = MAX(meta_size, refs_size(imeta, image, ilayer, iproc)) END DO refs_displ_layers3D(:, ilayer, iproc*nimages) = 0 DO image = 1, nimages - 1 refs_displ_layers3D(:, ilayer, image + iproc*nimages) = & refs_displ_layers3D(:, ilayer, image + iproc*nimages - 1) + refs_size(:, image, ilayer, iproc) END DO END DO END DO !$OMP END PARALLEL DO END SUBROUTINE remap_layers3D PURE FUNCTION get_max_layers_3D() INTEGER :: get_max_layers_3D get_max_layers_3D = layers_3D_C_reduction%max_num_layers_3D END FUNCTION get_max_layers_3D END MODULE dbcsr_mm_3d dbcsr-2.8.0/src/mm/dbcsr_mm_accdrv.F000066400000000000000000000564361472627742600172740ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_accdrv !! Fourth layer of the dbcsr matrix-matrix multiplication. !! It hides the differences between performing calculations on the !! accelerator device or on the CPU. !! Modification history: !! - 2010-02-23 Moved from dbcsr_operations !! - 2011-11 Moved parameter-stack processing routines to !! dbcsr_mm_methods. !! - 2013-01 extensive refactoring (Ole Schuett) !! - 2014-04 generalized into acc-framework (Ole Schuett) USE dbcsr_acc_devmem, ONLY: acc_devmem_allocate_bytes, & acc_devmem_allocated, & acc_devmem_deallocate, & acc_devmem_host2dev, & acc_devmem_setzero_bytes, & acc_devmem_type USE dbcsr_acc_event, ONLY: acc_event_create, & acc_event_destroy, & acc_event_query, & acc_event_record, & acc_event_type, & acc_stream_wait_event USE dbcsr_acc_hostmem, ONLY: acc_hostmem_allocate, & acc_hostmem_deallocate USE dbcsr_acc_operations, ONLY: dbcsr_acc_do_mm_stack USE dbcsr_acc_stream, ONLY: acc_stream_associated, & acc_stream_create, & acc_stream_destroy, & acc_stream_synchronize, & acc_stream_type USE dbcsr_block_operations, ONLY: block_add USE dbcsr_config, ONLY: dbcsr_cfg, & default_resize_factor USE dbcsr_data_methods, ONLY: dbcsr_data_dev2host, & dbcsr_data_ensure_size, & dbcsr_data_get_size, & dbcsr_data_get_type, & dbcsr_data_new, & dbcsr_data_release USE dbcsr_kinds, ONLY: default_string_length, & int_4, & int_4_size, & int_8 USE dbcsr_mem_methods, ONLY: dbcsr_mempool_destruct, & dbcsr_mempool_limit_capacity, & dbcsr_memtype_setup USE dbcsr_mm_types, ONLY: dbcsr_ps_acc_width, & dbcsr_ps_width, & stack_descriptor_type USE dbcsr_toollib, ONLY: sort USE dbcsr_types, ONLY: dbcsr_data_area_type, & dbcsr_data_obj, & dbcsr_memtype_type, & dbcsr_type, & dbcsr_work_type #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_accdrv' LOGICAL, PARAMETER, PRIVATE :: careful_mod = .FALSE. ! ************************************************************************************************** TYPE dbcsr_mm_accdrv_type PRIVATE TYPE(dbcsr_work_type), POINTER :: product_wm => Null() TYPE(dbcsr_data_obj) :: c_buffer = dbcsr_data_obj() LOGICAL :: c_area_copy = .TRUE. LOGICAL :: keep_product_data = .TRUE. LOGICAL :: do_gpu_c_redux = .FALSE. INTEGER :: nlayers = 1 END TYPE dbcsr_mm_accdrv_type ! ************************************************************************************************** PUBLIC :: dbcsr_mm_accdrv_type PUBLIC :: dbcsr_mm_accdrv_lib_init, dbcsr_mm_accdrv_lib_finalize PUBLIC :: dbcsr_mm_accdrv_barrier PUBLIC :: dbcsr_mm_accdrv_init, dbcsr_mm_accdrv_finalize PUBLIC :: dbcsr_mm_accdrv_process PUBLIC :: dbcsr_mm_accdrv_dev2host_init ! ===== Global Accelerator Memory ===== ! Allocating memory on the device and host-pinned is slow. ! Therefore, the memory is allocated once and stored in global variables. TYPE stack_buffer_type TYPE(acc_devmem_type) :: devmem = acc_devmem_type() INTEGER, DIMENSION(:, :), POINTER :: hostmem => Null() TYPE(acc_event_type) :: ready = acc_event_type() TYPE(acc_event_type) :: calculated = acc_event_type() TYPE(acc_stream_type) :: stream = acc_stream_type() END TYPE stack_buffer_type TYPE thread_private_type TYPE(stack_buffer_type), DIMENSION(:), POINTER :: stack_buffers => Null() TYPE(dbcsr_memtype_type) :: memtype_cbuffer = dbcsr_memtype_type() ! ensure that array-elements are on different cache lines INTEGER(kind=int_4), DIMENSION(64) :: padding = -1_int_4 END TYPE thread_private_type TYPE(thread_private_type), SAVE, DIMENSION(:), ALLOCATABLE, TARGET :: all_thread_privates TYPE(acc_stream_type), SAVE, DIMENSION(:), POINTER :: thread_streams => Null() CONTAINS SUBROUTINE dbcsr_mm_accdrv_lib_init() !! Initialize the library INTEGER :: nthreads nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() !$OMP MASTER ALLOCATE (all_thread_privates(0:nthreads - 1)) !$OMP END MASTER !$OMP BARRIER END SUBROUTINE dbcsr_mm_accdrv_lib_init SUBROUTINE dbcsr_mm_accdrv_lib_finalize() !! Finalize the library CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_accdrv_lib_finalize' INTEGER :: error_handle, ithread TYPE(thread_private_type), POINTER :: thread_privates CALL timeset(routineN, error_handle) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() thread_privates => all_thread_privates(ithread) IF (ASSOCIATED(thread_privates%stack_buffers)) & CALL deallocate_stackbuffers() IF (ASSOCIATED(thread_privates%memtype_cbuffer%pool)) & CALL dbcsr_mempool_destruct(thread_privates%memtype_cbuffer%pool) !$OMP BARRIER !$OMP MASTER DEALLOCATE (all_thread_privates) !$OMP END MASTER !How much memory is still allocated on the card? !istat = dbcsr_acc_dev_mem_info(mem_free, mem_avail) !WRITE (*,*) "after finalize acc mem: ",mem_free, mem_avail, istat CALL deallocate_streams() CALL timestop(error_handle) END SUBROUTINE dbcsr_mm_accdrv_lib_finalize SUBROUTINE dbcsr_mm_accdrv_init(this, product_wm, nlayers, keep_product_data) !! Initializes a multiplication cycle for new set of C-blocks. TYPE(dbcsr_mm_accdrv_type), INTENT(INOUT) :: this TYPE(dbcsr_work_type), POINTER :: product_wm INTEGER, OPTIONAL :: nlayers LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_accdrv_init' INTEGER :: handle, ithread, my_nlayers TYPE(dbcsr_data_obj) :: c_area TYPE(thread_private_type), POINTER :: thread_privates CALL timeset(routineN, handle) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() thread_privates => all_thread_privates(ithread) ! Setup global data which is reused in between multiplications !------------------------------------------------------------------------ CALL setup_streams() CALL setup_stackbuffers() !Each thread has its own memtype with its own mempool CALL dbcsr_memtype_setup(thread_privates%memtype_cbuffer, has_pool=.TRUE., acc_hostalloc=.TRUE., & acc_devalloc=.TRUE., acc_stream=thread_streams(ithread + 1)) my_nlayers = 1 IF (PRESENT(nlayers)) my_nlayers = nlayers this%nlayers = my_nlayers CALL dbcsr_mempool_limit_capacity(thread_privates%memtype_cbuffer%pool, capacity=my_nlayers) ! Setup things for this particular multiplication !------------------------------------------------------------------------ this%keep_product_data = keep_product_data this%do_gpu_c_redux = .FALSE. this%product_wm => product_wm c_area = this%product_wm%data_area CALL dbcsr_data_new(this%c_buffer, data_type=dbcsr_data_get_type(c_area), & data_size=dbcsr_data_get_size(c_area), memory_type=thread_privates%memtype_cbuffer) CALL acc_devmem_setzero_bytes(this%c_buffer%d%acc_devmem, & stream=this%c_buffer%d%memory_type%acc_stream) CALL acc_event_record(this%c_buffer%d%acc_ready, & stream=this%c_buffer%d%memory_type%acc_stream) CALL timestop(handle) END SUBROUTINE dbcsr_mm_accdrv_init SUBROUTINE setup_streams() !! Helper routine used by dbcsr_mm_accdrv_init() INTEGER :: nthreads nthreads = 1 !$ nthreads = OMP_GET_MAX_THREADS() !$OMP MASTER CALL stream_array_force_size(thread_streams, "Calc stream", n=nthreads) !$OMP END MASTER ! Other threads have to wait until streams are created !$OMP BARRIER END SUBROUTINE setup_streams SUBROUTINE deallocate_streams() !! Helper routine used by setup_streams() and dbcsr_mm_accdrv_lib_finalize() !$OMP MASTER CALL stream_array_force_size(thread_streams, "Calc stream", n=0) !$OMP END MASTER END SUBROUTINE deallocate_streams SUBROUTINE stream_array_force_size(streams, basename, n, events, priority) !! Helper routine TYPE(acc_stream_type), DIMENSION(:), POINTER :: streams CHARACTER(len=*), INTENT(IN) :: basename INTEGER, INTENT(IN) :: n TYPE(acc_event_type), DIMENSION(:), OPTIONAL, & POINTER :: events INTEGER, INTENT(IN), OPTIONAL :: priority CHARACTER(len=default_string_length) :: name INTEGER :: i IF (ASSOCIATED(streams)) THEN IF (SIZE(streams) /= n) THEN DO i = 1, SIZE(streams) CALL acc_stream_destroy(streams(i)) IF (PRESENT(events)) CALL acc_event_destroy(events(i)) END DO DEALLOCATE (streams) IF (PRESENT(events)) DEALLOCATE (events) END IF END IF IF (.NOT. ASSOCIATED(streams) .AND. n > 0) THEN ALLOCATE (streams(n)) IF (PRESENT(events)) ALLOCATE (events(n)) DO i = 1, SIZE(streams) WRITE (name, "(A,I3)") TRIM(basename), i CALL acc_stream_create(streams(i), name=TRIM(name), priority=priority) IF (PRESENT(events)) CALL acc_event_create(events(i)) END DO END IF END SUBROUTINE stream_array_force_size SUBROUTINE setup_stackbuffers() !! Helper routine used by dbcsr_mm_accdrv_init() INTEGER :: i, ithread, & my_thread_buffers TYPE(thread_private_type), POINTER :: thread_privates ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() thread_privates => all_thread_privates(ithread) my_thread_buffers = dbcsr_cfg%accdrv_thread_buffers%val IF (ASSOCIATED(thread_privates%stack_buffers)) THEN IF (SIZE(thread_privates%stack_buffers) /= my_thread_buffers) & CALL deallocate_stackbuffers() END IF IF (.NOT. ASSOCIATED(thread_privates%stack_buffers)) THEN ALLOCATE (thread_privates%stack_buffers(my_thread_buffers)) DO i = 1, my_thread_buffers CALL acc_devmem_allocate_bytes(thread_privates%stack_buffers(i)%devmem, & int_4_size*dbcsr_ps_acc_width*dbcsr_cfg%mm_stack_size%val) thread_privates%stack_buffers(i)%stream = thread_streams(ithread + 1) CALL acc_hostmem_allocate(thread_privates%stack_buffers(i)%hostmem, & dbcsr_ps_acc_width, dbcsr_cfg%mm_stack_size%val, thread_privates%stack_buffers(i)%stream) CALL acc_event_create(thread_privates%stack_buffers(i)%ready) CALL acc_event_create(thread_privates%stack_buffers(i)%calculated) END DO END IF END SUBROUTINE setup_stackbuffers SUBROUTINE deallocate_stackbuffers() !! Helper routine used by setup_stackbuffers() and dbcsr_mm_accdrv_lib_finalize() INTEGER :: i, ithread TYPE(stack_buffer_type), DIMENSION(:), POINTER :: stack_buffers ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() stack_buffers => all_thread_privates(ithread)%stack_buffers DO i = 1, SIZE(stack_buffers) CALL acc_devmem_deallocate(stack_buffers(i)%devmem) CALL acc_hostmem_deallocate(stack_buffers(i)%hostmem, stack_buffers(i)%stream) CALL acc_event_destroy(stack_buffers(i)%ready) CALL acc_event_destroy(stack_buffers(i)%calculated) END DO DEALLOCATE (stack_buffers) END SUBROUTINE deallocate_stackbuffers SUBROUTINE dbcsr_mm_accdrv_dev2host_init(this) !! Finalizes a multiplication cycle for a set of C-blocks. TYPE(dbcsr_mm_accdrv_type), INTENT(INOUT) :: this ! Transfer C-data from device to host and adding it to host's result IF (this%c_area_copy) THEN CALL dbcsr_data_dev2host(this%c_buffer) this%c_area_copy = .FALSE. END IF END SUBROUTINE dbcsr_mm_accdrv_dev2host_init SUBROUTINE dbcsr_mm_accdrv_finalize(this) !! Finalizes a multiplication cycle for a set of C-blocks. TYPE(dbcsr_mm_accdrv_type), INTENT(INOUT) :: this TYPE(dbcsr_data_obj) :: c_area ! Transfer C-data from device to host and adding it to host's result IF (this%c_area_copy) THEN CALL dbcsr_data_dev2host(this%c_buffer) END IF CALL acc_stream_synchronize(this%c_buffer%d%memory_type%acc_stream) c_area = this%product_wm%data_area IF (this%keep_product_data .OR. this%do_gpu_c_redux .OR. this%nlayers .GT. 1) THEN CALL block_add(c_area, this%c_buffer) CALL dbcsr_data_release(this%c_buffer) ELSE CALL dbcsr_data_release(this%product_wm%data_area) this%product_wm%data_area = this%c_buffer END IF END SUBROUTINE dbcsr_mm_accdrv_finalize SUBROUTINE stack_sort(params_in, params_out, stack_size) !! Sort stack entries with respect to the c_id. INTEGER, INTENT(IN) :: stack_size INTEGER, & DIMENSION(dbcsr_ps_acc_width, stack_size), & INTENT(OUT) :: params_out INTEGER, DIMENSION(dbcsr_ps_width, stack_size), & INTENT(IN) :: params_in INTEGER :: i INTEGER, DIMENSION(stack_size) :: c_sort, c_sort_ind ! sort by the C-blocks c_sort = params_in(6, :stack_size) CALL sort(c_sort, stack_size, c_sort_ind) DO i = 1, stack_size params_out(1:3, i) = params_in(4:6, c_sort_ind(i)) END DO END SUBROUTINE stack_sort SUBROUTINE stack_binning(params_in, params_out, stack_size) !! Roughly order stacks with a cheaper Binning-scheme by Peter Messmer INTEGER, INTENT(IN) :: stack_size INTEGER, & DIMENSION(dbcsr_ps_acc_width, stack_size), & INTENT(OUT) :: params_out INTEGER, DIMENSION(dbcsr_ps_width, stack_size), & INTENT(IN) :: params_in INTEGER :: bin_id, i, top INTEGER, DIMENSION(dbcsr_cfg%accdrv_binning_nbins%val) :: bin_top INTEGER, DIMENSION(dbcsr_ps_acc_width) :: val INTEGER, DIMENSION(dbcsr_ps_acc_width, dbcsr_cfg% & accdrv_binning_binsize%val, dbcsr_cfg% & accdrv_binning_nbins%val) :: bin_arr bin_top = 1 top = 1 DO i = 1, stack_size val(1:3) = params_in(4:6, i) bin_id = 1 + INT(MODULO(INT(val(3)*(val(3) + 3), KIND=int_8), & INT(dbcsr_cfg%accdrv_binning_nbins%val, KIND=int_8))) IF (bin_top(bin_id) > dbcsr_cfg%accdrv_binning_binsize%val) THEN params_out(1:3, top:top + bin_top(bin_id) - 2) = bin_arr(1:3, 1:bin_top(bin_id) - 1, bin_id) top = top + bin_top(bin_id) - 1 bin_top(bin_id) = 1 END IF bin_arr(1:3, bin_top(bin_id), bin_id) = val(1:3) bin_top(bin_id) = bin_top(bin_id) + 1 END DO DO i = 1, dbcsr_cfg%accdrv_binning_nbins%val IF (bin_top(i) > 1) THEN params_out(1:3, top:top + bin_top(i) - 2) = bin_arr(1:3, 1:bin_top(i) - 1, i) top = top + bin_top(i) - 1 END IF END DO END SUBROUTINE stack_binning SUBROUTINE dbcsr_mm_accdrv_barrier() INTEGER :: ithread ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() CALL acc_stream_synchronize(thread_streams(ithread + 1)) END SUBROUTINE dbcsr_mm_accdrv_barrier SUBROUTINE dbcsr_mm_accdrv_process(this, left, right, params, stack_size, & !! Processes a given stack using accelerator stack_descr, success, generated_acc_untuned) TYPE(dbcsr_mm_accdrv_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right INTEGER, INTENT(IN) :: stack_size INTEGER, DIMENSION(dbcsr_ps_width, stack_size), & INTENT(INOUT) :: params TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr LOGICAL, INTENT(OUT) :: success, generated_acc_untuned CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_accdrv_process' INTEGER :: error_handle, error_handle2, & flop_per_entry, i, ithread, & stacked_datasize INTEGER, DIMENSION(:, :), POINTER :: stackbuf_hostmem_cropped TYPE(dbcsr_data_area_type), POINTER :: a_area, b_area, c_area TYPE(stack_buffer_type), DIMENSION(:), POINTER :: stack_buffers TYPE(stack_buffer_type), POINTER :: stackbuf NULLIFY (stackbuf, stackbuf_hostmem_cropped, stack_buffers) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() stack_buffers => all_thread_privates(ithread)%stack_buffers CALL timeset(routineN, error_handle) DO WHILE (.NOT. ASSOCIATED(stackbuf)) DO i = 1, SIZE(stack_buffers) IF (acc_event_query(stack_buffers(i)%calculated)) THEN stackbuf => stack_buffers(i) EXIT END IF END DO END DO stacked_datasize = this%product_wm%datasize CALL dbcsr_data_ensure_size(this%c_buffer, stacked_datasize, & factor=default_resize_factor, zero_pad=.TRUE.) !=========================================================================== ! sort the stack. Since this costs CPU time, only a good idea if the CPUs ! are not too busy, or device gain is very large CALL timeset(routineN//"_sort", error_handle2) flop_per_entry = 2*stack_descr%max_m*stack_descr%max_n*stack_descr%max_k IF (dbcsr_cfg%accdrv_stack_sort%val) THEN IF (flop_per_entry > dbcsr_cfg%accdrv_min_flop_sort%val) THEN CALL stack_sort(params, stackbuf%hostmem, stack_size) ELSE CALL stack_binning(params, stackbuf%hostmem, stack_size) END IF ELSE DO i = 1, stack_size stackbuf%hostmem(1:3, i) = params(4:6, i) END DO END IF CALL timestop(error_handle2) a_area => left%data_area%d b_area => right%data_area%d c_area => this%c_buffer%d !WRITE (*,*) "dbcsr_mm_accdrv_process: a_area%memory_type ", a_area%memory_type !WRITE (*,*) "dbcsr_mm_accdrv_process: b_area%memory_type ", b_area%memory_type !WRITE (*,*) "dbcsr_mm_accdrv_process: c_area%memory_type ", c_area%memory_type IF (.NOT. acc_devmem_allocated(a_area%acc_devmem)) & DBCSR_ABORT("dbcsr_mm_accdrv_process: a_area%acc_devmem not allocated") IF (.NOT. acc_devmem_allocated(b_area%acc_devmem)) & DBCSR_ABORT("dbcsr_mm_accdrv_process: b_area%acc_devmem not allocated") IF (.NOT. acc_devmem_allocated(c_area%acc_devmem)) & DBCSR_ABORT("dbcsr_mm_accdrv_process: c_area%acc_devmem not allocated") ! start uploading stacks; a, b, and c are ready by now stackbuf_hostmem_cropped => stackbuf%hostmem(:, 1:stack_size) CALL acc_devmem_host2dev(stackbuf%devmem, hostmem=stackbuf_hostmem_cropped, stream=stackbuf%stream) CALL acc_event_record(stackbuf%ready, stream=stackbuf%stream) ! We have to sync for the C area for the cuBLAS dgemm, used for large kernels CALL acc_stream_wait_event(c_area%memory_type%acc_stream, stackbuf%ready) CALL dbcsr_acc_do_mm_stack(params, stackbuf%devmem, stack_size, c_area%data_type, & a_data=a_area%acc_devmem, & b_data=b_area%acc_devmem, & c_data=c_area%acc_devmem, & m_max=stack_descr%max_m, & n_max=stack_descr%max_n, & k_max=stack_descr%max_k, & def_mnk=stack_descr%defined_mnk, & stack_stream=stackbuf%stream, & c_stream=c_area%memory_type%acc_stream, & success=success, & generated_acc_untuned=generated_acc_untuned) IF (success) THEN CALL acc_event_record(stackbuf%calculated, stream=stackbuf%stream) ELSE IF (dbcsr_cfg%use_acc_g2g%val) THEN DBCSR_ABORT("MPI G2G requires all kernels to be evaluated on the GPU!") END IF this%do_gpu_c_redux = .TRUE. END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_mm_accdrv_process END MODULE dbcsr_mm_accdrv dbcsr-2.8.0/src/mm/dbcsr_mm_cannon.F000066400000000000000000004743061472627742600173060ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_cannon !! First layer of the dbcsr matrix-matrix multiplication. !! It performs the MPI parallelization according to Cannon's algorithm. !! Modification history: !! - 2010-02-23 Moved from dbcsr_operations !! - 2011-11 Moved parameter-stack processing routines to !! dbcsr_mm_methods. !! - 2013-01 reorganized code (Ole Schuett) USE dbcsr_acc_event, ONLY: acc_event_synchronize USE dbcsr_acc_device, ONLY: acc_device_synchronize USE dbcsr_acc_stream, ONLY: acc_stream_synchronize USE dbcsr_acc_devmem, ONLY: acc_devmem_cptr USE dbcsr_array_types, ONLY: array_data, & array_exists, & array_i1d_obj, & array_size USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, & dbcsr_block_copy_aa, & dbcsr_block_real_neg, & dbcsr_block_scale, & dbcsr_block_transpose_aa, & dbcsr_block_transpose USE dbcsr_config, ONLY: dbcsr_cfg, & use_acc USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_get_size, & dbcsr_data_get_size_referenced, dbcsr_data_hold, dbcsr_data_host2dev, dbcsr_data_init, & dbcsr_data_new, dbcsr_data_release, dbcsr_data_set_pointer, & dbcsr_data_set_size_referenced, dbcsr_scalar_are_equal, dbcsr_scalar_negative, & dbcsr_scalar_one, dbcsr_get_data_p_s, dbcsr_get_data_p_d, dbcsr_get_data_p_c, dbcsr_get_data_p_z USE dbcsr_data_types, ONLY: dbcsr_datatype_sizeof USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, & dbcsr_distribution_has_threads, & dbcsr_distribution_max_col_dist, & dbcsr_distribution_max_row_dist, & dbcsr_distribution_mp, & dbcsr_distribution_row_dist USE dbcsr_index_operations, ONLY: dbcsr_count_row_index, & dbcsr_has_local_row_index, & dbcsr_index_prune_deleted, & dbcsr_make_index_list, & dbcsr_make_index_local_row, & dbcsr_repoint_index USE dbcsr_io, ONLY: dbcsr_print USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_mem_methods, ONLY: dbcsr_mempool_limit_capacity USE dbcsr_methods, ONLY: & dbcsr_destroy_array, dbcsr_distribution, dbcsr_get_data_type, dbcsr_get_index_memory_type, & dbcsr_has_symmetry, dbcsr_image_dist_hold, dbcsr_image_dist_init, & dbcsr_image_dist_release, dbcsr_max_col_size, dbcsr_max_row_size, dbcsr_nblkcols_local, & dbcsr_nblkrows_local, dbcsr_nblkrows_total, dbcsr_release, dbcsr_valid_index USE dbcsr_mm_common, ONLY: & acc_transpose_blocks, calculate_norms, count_mpi_statistics, dbcsr_mm_multrec_type_p, & dbcsr_mpi_statistics, enumerate_blk_sizes, huge_norm, local_filter, max_memory, & memtype_abpanel_1, memtype_abpanel_2, memtype_mpi_buffer, memtype_trsbuffer_1, & memtype_normsbuf, memtype_offsetsbuf, memtype_nelemsbuf, acc_calculate_norms, & memtype_trsbuffer_2, product_matrix_size_guess, rec_sort_index, setup_buffer_matrix USE dbcsr_mm_dist_operations, ONLY: dbcsr_get_local_vcols, & dbcsr_get_local_vrows, & dbcsr_reset_vlocals, & image_calculator USE dbcsr_mm_multrec, ONLY: dbcsr_mm_multrec_finalize, & dbcsr_mm_multrec_init, & dbcsr_mm_multrec_multiply USE dbcsr_mp_methods, ONLY: & dbcsr_mp_grid_setup, dbcsr_mp_group, dbcsr_mp_has_subgroups, dbcsr_mp_my_col_group, & dbcsr_mp_my_row_group, dbcsr_mp_mynode, dbcsr_mp_mypcol, dbcsr_mp_myprow, dbcsr_mp_npcols, & dbcsr_mp_nprows, dbcsr_mp_numnodes, dbcsr_mp_pgrid USE dbcsr_mp_operations, ONLY: dbcsr_irecv_any, & dbcsr_isend_any, & hybrid_alltoall_any, & hybrid_alltoall_i1 USE dbcsr_operations, ONLY: dbcsr_copy, & dbcsr_crop_matrix USE dbcsr_ptr_util, ONLY: ensure_array_size USE dbcsr_transformations, ONLY: dbcsr_make_dense_low USE dbcsr_types, ONLY: & dbcsr_2d_array_type, dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_imagedistribution_obj, & dbcsr_iterator, dbcsr_memtype_type, dbcsr_meta_size, dbcsr_mp_obj, dbcsr_scalar_type, & dbcsr_slot_home_coli, dbcsr_slot_home_pcol, dbcsr_slot_home_prow, dbcsr_slot_home_rowi, & dbcsr_slot_home_vpcol, dbcsr_slot_home_vprow, dbcsr_slot_size, dbcsr_type, & dbcsr_type_complex_4, dbcsr_type_complex_8, dbcsr_type_int_4, dbcsr_type_no_symmetry, & dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_dist_util, ONLY: count_bins, & dbcsr_checksum USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_special_finalize, & dbcsr_work_create USE dbcsr_kinds, ONLY: dp, & int_8, & real_4, & real_8, & sp USE dbcsr_machine, ONLY: default_output_unit, & m_memory USE dbcsr_mpiwrap, ONLY: mp_allgather, & mp_alltoall, & mp_environ, & mp_irecv, & mp_isend, & mp_request_null, & mp_sum, & mp_testany, & mp_waitall, & mp_comm_type, & mp_request_type USE ISO_C_BINDING, ONLY: C_F_POINTER #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_cannon' LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. INTERFACE dbcsr_switch MODULE PROCEDURE dbcsr_switch_sets MODULE PROCEDURE dbcsr_switch_d_ptrs END INTERFACE PUBLIC :: multiply_cannon, make_m2s, & multiply_cannon_g2g CONTAINS SUBROUTINE make_m2s(matrix, m2s, rdist, dense_rdist, & !! Make images from the matrix (left or right) use_dense_mult, ab_dense, predistribute, & f_k, l_k, f_row, l_row, f_col, l_col, & row_blk_size, col_blk_size, & k_vmap, m_map, n_map, & alpha) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_2d_array_type), INTENT(OUT), POINTER :: m2s TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: rdist, dense_rdist LOGICAL, INTENT(IN) :: use_dense_mult, ab_dense CHARACTER, INTENT(IN) :: predistribute INTEGER, INTENT(IN) :: f_k, l_k, f_row, l_row, f_col, l_col TYPE(array_i1d_obj), INTENT(INOUT) :: row_blk_size, col_blk_size TYPE(array_i1d_obj), INTENT(IN) :: k_vmap, m_map, n_map TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: alpha CHARACTER(len=*), PARAMETER :: routineN = 'make_m2s' INTEGER :: handle, i, im, j, jm INTEGER, DIMENSION(4) :: f_crop LOGICAL :: do_scale, thread_redist TYPE(array_i1d_obj) :: col_map, row_map TYPE(dbcsr_type) :: dense_template, matrix_tmp CALL timeset(routineN, handle) ALLOCATE (m2s) do_scale = .FALSE. IF (PRESENT(alpha)) THEN IF (.NOT. dbcsr_scalar_are_equal(alpha, dbcsr_scalar_one(alpha%data_type))) THEN do_scale = .TRUE. END IF END IF IF (do_scale) THEN ! Copy and scale matrix if alpha is not 1. CALL dbcsr_make_images(matrix, m2s, rdist, & predistribute=predistribute, & no_copy_data=use_dense_mult, scale_value=alpha) ELSE CALL dbcsr_make_images(matrix, m2s, rdist, & predistribute=predistribute, & no_copy_data=use_dense_mult) END IF im = SIZE(m2s%mats, 1) jm = SIZE(m2s%mats, 2) SELECT CASE (predistribute) CASE ('L') f_crop = (/f_row, l_row, f_k, l_k/) row_map = m_map col_map = k_vmap thread_redist = .TRUE. CASE default f_crop = (/f_k, l_k, f_col, l_col/) row_map = k_vmap col_map = n_map thread_redist = .FALSE. END SELECT ! Post-processing of images. DO i = 1, im DO j = 1, jm CALL dbcsr_reset_vlocals(m2s%mats(i, j), rdist) ! Crop if necessary IF (ANY(f_crop .NE. 0)) THEN matrix_tmp = dbcsr_type() CALL dbcsr_crop_matrix(matrix_tmp, m2s%mats(i, j), & full_row_bounds=f_crop(1:2), & full_column_bounds=f_crop(3:4), & shallow_data=.FALSE.) CALL dbcsr_release(m2s%mats(i, j)) CALL dbcsr_copy(m2s%mats(i, j), matrix_tmp, shallow_data=.TRUE.) CALL dbcsr_release(matrix_tmp) CALL dbcsr_reset_vlocals(m2s%mats(i, j), rdist) END IF END DO END DO IF (ab_dense) THEN dense_template = dbcsr_type() CALL dbcsr_create(dense_template, template=matrix, & dist=dense_rdist%i%main, & row_blk_size_obj=row_blk_size, col_blk_size_obj=col_blk_size) CALL dbcsr_make_images_dense(m2s, dense_rdist, & row_map=row_map, col_map=col_map, & join_cols=use_dense_mult, join_rows=ab_dense, & new_template=dense_template) CALL dbcsr_image_dist_release(rdist) rdist = dense_rdist CALL dbcsr_image_dist_hold(rdist) DO i = 1, im DO j = 1, jm CALL dbcsr_reset_vlocals(m2s%mats(i, j), rdist) END DO END DO END IF DO i = 1, im DO j = 1, jm ! Convert to local-row index CALL dbcsr_make_index_local_row(m2s%mats(i, j)) ! Convert to list index CALL dbcsr_make_index_list(m2s%mats(i, j), thread_redist=thread_redist) END DO END DO IF (ab_dense) THEN CALL dbcsr_image_dist_release(dense_rdist) CALL dbcsr_release(dense_template) END IF CALL timestop(handle) END SUBROUTINE make_m2s SUBROUTINE dbcsr_make_images(source, normalized, target_image_dist, & predistribute, no_copy_data, scale_value) !! Creates row and column images of a matrix. TYPE(dbcsr_type), INTENT(IN) :: source !! input matrix TYPE(dbcsr_2d_array_type), INTENT(OUT) :: normalized !! image array of the normalized matrix TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: target_image_dist !! normalize to this image distribution CHARACTER, INTENT(IN), OPTIONAL :: predistribute !! predistribute data for multiplication LOGICAL, INTENT(IN), OPTIONAL :: no_copy_data !! try to not merge data at the end TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale_value !! scale with this value ! --------------------------------------------------------------------------- IF (dbcsr_cfg%use_mpi_rma%val) & DBCSR_ABORT("RMA algo not supported here!") IF (.NOT. dbcsr_valid_index(source)) & DBCSR_ABORT("Matrix not initialized.") CALL make_images(source, normalized, & target_image_dist, desymmetrize=dbcsr_has_symmetry(source), & predistribute=predistribute, & no_copy_data=no_copy_data, & scale_value=scale_value) normalized%image_dist = target_image_dist CALL dbcsr_image_dist_hold(normalized%image_dist) END SUBROUTINE dbcsr_make_images SUBROUTINE make_images(ism, ums, target_imgdist, desymmetrize, predistribute, & no_copy_data, scale_value) !! Makes column-based and row-based images of a matrix. TYPE(dbcsr_type), INTENT(IN) :: ism !! input symmetric matrix TYPE(dbcsr_2d_array_type), INTENT(OUT) :: ums !! normalized matrices TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: target_imgdist !! image distribution to normalize to LOGICAL, INTENT(IN), OPTIONAL :: desymmetrize !! desymmetrize a symmetric matrix CHARACTER, INTENT(IN), OPTIONAL :: predistribute !! predistribute data for multiplication LOGICAL, INTENT(IN), OPTIONAL :: no_copy_data !! try to not merge data at the end TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale_value !! scale with this value CHARACTER(len=*), PARAMETER :: routineN = 'make_images' INTEGER, PARAMETER :: metalen = 5 LOGICAL, PARAMETER :: dbg = .FALSE. CHARACTER :: predist_type, predist_type_fwd INTEGER :: blk, blk_l, blk_p, bp, col, col_img, col_size, coli, data_type, dst_p, handle, & handle2, ithread, ncol_images, nrow_images, nsymmetries, nthreads, numproc, & nze, pcol, prow, row, row_img, row_size, rowi, sd_pos, sm_pos, src_p, stored_blk_p, & stored_col, stored_row, symmetry_i, tr_col_size, tr_row_size, vcol, vrow INTEGER, ALLOCATABLE, DIMENSION(:) :: myt_sdp, myt_smp, rd_disp, recv_meta, & rm_disp, sd_disp, sdp, send_meta, & sm_disp, smp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_total_send_offset, blk_ps, blks, & myt_total_send_count, & total_recv_count, total_send_count INTEGER, ALLOCATABLE, DIMENSION(:, :, :, :) :: myt_send_count, recv_count, send_count INTEGER, DIMENSION(:), CONTIGUOUS, POINTER :: col_blk_size, col_dist, col_img_dist, & row_blk_size, row_dist, row_img_dist INTEGER, DIMENSION(:, :), CONTIGUOUS, POINTER :: blacs2mpi LOGICAL :: nocopy, tr TYPE(dbcsr_data_obj) :: received_data_area, recv_data_area, & send_data_area TYPE(dbcsr_distribution_obj) :: old_dist, target_dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_memtype_type) :: data_memory_type TYPE(dbcsr_mp_obj) :: mp_obj TYPE(dbcsr_scalar_type) :: scale_neg_one TYPE(dbcsr_type) :: sm TYPE(mp_comm_type) :: mp_group ! --------------------------------------------------------------------------- ! Check input matrix ! Set convenient variables to access input matrix info ! CALL timeset(routineN, handle) nocopy = .FALSE. IF (PRESENT(no_copy_data)) nocopy = no_copy_data sm = ism nsymmetries = 1 IF (PRESENT(desymmetrize)) THEN IF (desymmetrize .AND. sm%symmetry) THEN nsymmetries = 2 END IF END IF SELECT CASE (predistribute) CASE ('L', 'l') predist_type = 'L' predist_type_fwd = 'l' CASE ('R', 'r') predist_type = 'R' predist_type_fwd = 'r' CASE default DBCSR_ABORT("Incorrect pre-shift specifier.") END SELECT data_type = sm%data_type IF (data_type .NE. dbcsr_type_real_8 .AND. & data_type .NE. dbcsr_type_real_4 .AND. & data_type .NE. dbcsr_type_complex_8 .AND. & data_type .NE. dbcsr_type_complex_4) & DBCSR_ABORT("Invalid data type.") scale_neg_one = dbcsr_scalar_negative(dbcsr_scalar_one(data_type)) row_blk_size => array_data(sm%row_blk_size) col_blk_size => array_data(sm%col_blk_size) old_dist = dbcsr_distribution(ism) target_dist = target_imgdist%i%main row_dist => dbcsr_distribution_row_dist(target_dist) col_dist => dbcsr_distribution_col_dist(target_dist) IF (sm%symmetry) THEN IF (SIZE(row_dist) .NE. SIZE(col_dist)) & DBCSR_WARN('Unequal row and column distributions for symmetric matrix.') END IF nrow_images = target_imgdist%i%row_decimation IF (nrow_images .GT. 1) THEN row_img_dist => array_data(target_imgdist%i%row_image) ELSE NULLIFY (row_img_dist) END IF ncol_images = target_imgdist%i%col_decimation IF (ncol_images .GT. 1) THEN col_img_dist => array_data(target_imgdist%i%col_image) ELSE NULLIFY (col_img_dist) END IF mp_obj = dbcsr_distribution_mp(target_dist) blacs2mpi => dbcsr_mp_pgrid(mp_obj) numproc = dbcsr_mp_numnodes(mp_obj) mp_group = dbcsr_mp_group(mp_obj) IF (dbcsr_distribution_max_row_dist(old_dist) .GT. UBOUND(blacs2mpi, 1)) & DBCSR_ABORT('Row distribution references unexistent processor rows') IF (dbg) THEN IF (dbcsr_distribution_max_row_dist(old_dist) .NE. UBOUND(blacs2mpi, 1)) & DBCSR_WARN('Range of row distribution not equal to processor rows') END IF IF (dbcsr_distribution_max_col_dist(old_dist) .GT. UBOUND(blacs2mpi, 2)) & DBCSR_ABORT('Col distribution references unexistent processor cols') IF (dbg) THEN IF (dbcsr_distribution_max_col_dist(old_dist) .NE. UBOUND(blacs2mpi, 2)) & DBCSR_WARN('Range of col distribution not equal to processor cols') END IF ! Check threads configuration !$ IF (.NOT. dbcsr_distribution_has_threads(old_dist)) & !$ DBCSR_ABORT("Thread distribution not defined") ! Allocate shared temporary buffers ! ALLOCATE (send_count(2, nrow_images, ncol_images, 0:numproc - 1)); send_count = 0 ALLOCATE (recv_count(2, nrow_images, ncol_images, 0:numproc - 1)) ALLOCATE (total_send_count(2, 0:numproc - 1)); total_send_count = 0 ALLOCATE (total_recv_count(2, 0:numproc - 1)) ALLOCATE (sdp(0:numproc - 1)) ALLOCATE (smp(0:numproc - 1)) ALLOCATE (sd_disp(0:numproc - 1)); sd_disp(0) = 1 ALLOCATE (sm_disp(0:numproc - 1)); sm_disp(0) = 1 ALLOCATE (rd_disp(0:numproc - 1)); rd_disp(0) = 1 ALLOCATE (rm_disp(0:numproc - 1)); rm_disp(0) = 1 ALLOCATE (all_total_send_offset(2, 0:numproc - 1)) ALLOCATE (blk_ps(nrow_images, ncol_images)); blk_ps = 1 ALLOCATE (blks(nrow_images, ncol_images)); blks = 1 ! ! Allocate and init mats ! ALLOCATE (ums%mats(nrow_images, ncol_images)) data_memory_type = memtype_abpanel_1 DO row_img = 1, nrow_images DO col_img = 1, ncol_images ums%mats(row_img, col_img) = dbcsr_type() CALL dbcsr_create(ums%mats(row_img, col_img), "imaged "//sm%name, & target_dist, & dbcsr_type_no_symmetry, & row_blk_size_obj=sm%row_blk_size, col_blk_size_obj=sm%col_blk_size, & nze=0, data_type=data_type, & max_rbs=sm%max_rbs, max_cbs=sm%max_cbs, & row_blk_offset=sm%row_blk_offset, col_blk_offset=sm%col_blk_offset, & thread_dist=sm%dist, & data_memory_type=data_memory_type, & index_memory_type=memtype_mpi_buffer) ums%mats(row_img, col_img)%negate_real = sm%negate_real ums%mats(row_img, col_img)%negate_imaginary = sm%negate_imaginary END DO END DO nthreads = 1 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (ithread, symmetry_i, row_img, col_img, & !$OMP myt_send_count, myt_total_send_count, & !$OMP iter, row, col, blk, row_size, col_size, stored_row, stored_col, & !$OMP prow, pcol, rowi, coli, vrow, vcol, dst_p, nze, myt_smp, myt_sdp, & !$OMP blk_p, bp, sd_pos, sm_pos,tr, & !$OMP tr_row_size, tr_col_size) & !$OMP SHARED (nthreads, nsymmetries, row_img_dist, col_img_dist, & !$OMP nrow_images, ncol_images, numproc, scale_value, & !$OMP ums, sm, ism, target_imgdist, row_dist, col_dist,& !$OMP predist_type_fwd, blacs2mpi, row_blk_size, col_blk_size, & !$OMP send_count, recv_count, handle2,mp_group, & !$OMP total_send_count, total_recv_count, recv_data_area, nocopy, & !$OMP data_type, recv_meta, send_data_area, send_meta, & !$OMP sd_disp, sm_disp, rd_disp, rm_disp, all_total_send_offset, blk_ps, blks, & !$OMP received_data_area, scale_neg_one, memtype_abpanel_1) ithread = 0 !$ ithread = omp_get_thread_num() !$OMP MASTER !$ nthreads = omp_get_num_threads() !$OMP END MASTER ! Allocate thread private data ! ALLOCATE (myt_send_count(2, nrow_images, ncol_images, 0:numproc - 1)); myt_send_count(:, :, :, :) = 0 ALLOCATE (myt_total_send_count(2, 0:numproc - 1)) ! Thread-local pointers of the current adding position into the send buffers ALLOCATE (myt_smp(0:numproc - 1), myt_sdp(0:numproc - 1)) ! Count sizes for sending ! CALL dbcsr_iterator_start(iter, ism, shared=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, & row_size=row_size, col_size=col_size) nze = row_size*col_size IF (nze .EQ. 0) CYCLE DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row END IF ! Where do we send this block? row_img = 1 IF (nrow_images .GT. 1) row_img = row_img_dist(stored_row) col_img = 1 IF (ncol_images .GT. 1) col_img = col_img_dist(stored_col) CALL image_calculator(target_imgdist, & prow=prow, rowi=rowi, & pcol=pcol, coli=coli, & vprow=vrow, vpcol=vcol, & myprow=row_dist(stored_row), myrowi=row_img, & mypcol=col_dist(stored_col), mycoli=col_img, & shifting=predist_type_fwd) dst_p = blacs2mpi(prow, pcol) ! These counts are meant for the thread that processes this row. myt_send_count(1, rowi, coli, dst_p) = & myt_send_count(1, rowi, coli, dst_p) + 1 myt_send_count(2, rowi, coli, dst_p) = & myt_send_count(2, rowi, coli, dst_p) + nze END DO ! symmetry_i END DO CALL dbcsr_iterator_stop(iter) DO dst_p = 0, numproc - 1 myt_total_send_count(1, dst_p) = SUM(myt_send_count(1, :, :, dst_p)) myt_total_send_count(2, dst_p) = SUM(myt_send_count(2, :, :, dst_p)) END DO ! Merge the send counts !$OMP CRITICAL send_count(:, :, :, :) = send_count(:, :, :, :) + myt_send_count(:, :, :, :) total_send_count(:, :) = total_send_count(:, :) + myt_total_send_count(:, :) !$OMP END CRITICAL !$OMP BARRIER !$OMP MASTER CALL timeset(routineN//"_sizes", handle2) CALL mp_alltoall(send_count, recv_count, 2*nrow_images*ncol_images, & mp_group) CALL timestop(handle2) !$OMP END MASTER !$OMP BARRIER ! Fill in the meta data structures and copy the data. !$OMP DO DO dst_p = 0, numproc - 1 total_recv_count(1, dst_p) = SUM(recv_count(1, :, :, dst_p)) total_recv_count(2, dst_p) = SUM(recv_count(2, :, :, dst_p)) END DO !$OMP MASTER ! Allocate data structures needed for data exchange. CALL dbcsr_data_init(recv_data_area) CALL dbcsr_data_init(send_data_area) IF (nrow_images .EQ. 1 .AND. ncol_images .EQ. 1 .OR. nocopy) THEN ! For some cases the faster dbcsr_special_finalize(reshuffle=.FALSE.) can be used. ! This basically makes this working matrix the actual data-area. ! Hence, for those cases we have to use data_memory_type already here. CALL dbcsr_data_new(recv_data_area, data_type, SUM(total_recv_count(2, :)), memory_type=memtype_abpanel_1) ! Some MPI implementations have high overhead when encountering a new buffer. ! Therefore we also use the memory pool for the send buffer. CALL dbcsr_data_new(send_data_area, data_type, SUM(total_send_count(2, :)), memory_type=memtype_abpanel_1) ELSE CALL dbcsr_data_new(recv_data_area, data_type, SUM(total_recv_count(2, :))) CALL dbcsr_data_new(send_data_area, data_type, SUM(total_send_count(2, :))) END IF ALLOCATE (recv_meta(metalen*SUM(total_recv_count(1, :)))) ALLOCATE (send_meta(metalen*SUM(total_send_count(1, :)))) ! Calculate displacements for processors needed for the exchanges. DO dst_p = 1, numproc - 1 sm_disp(dst_p) = sm_disp(dst_p - 1) & + metalen*total_send_count(1, dst_p - 1) sd_disp(dst_p) = sd_disp(dst_p - 1) & + total_send_count(2, dst_p - 1) rm_disp(dst_p) = rm_disp(dst_p - 1) & + metalen*total_recv_count(1, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) & + total_recv_count(2, dst_p - 1) END DO myt_smp(:) = sm_disp(:) myt_sdp(:) = sd_disp(:) IF (nthreads .GT. 1) THEN all_total_send_offset(1, :) = myt_smp(:) + metalen*myt_total_send_count(1, :) all_total_send_offset(2, :) = myt_sdp(:) + myt_total_send_count(2, :) END IF !$OMP END MASTER !$OMP BARRIER IF (ithread .GT. 0) THEN !$OMP CRITICAL myt_smp(:) = all_total_send_offset(1, :) myt_sdp(:) = all_total_send_offset(2, :) all_total_send_offset(1, :) & = all_total_send_offset(1, :) + metalen*myt_total_send_count(1, :) all_total_send_offset(2, :) & = all_total_send_offset(2, :) + myt_total_send_count(2, :) !$OMP END CRITICAL ELSE CALL dbcsr_data_init(received_data_area) received_data_area = recv_data_area CALL dbcsr_data_hold(received_data_area) DO row_img = 1, nrow_images DO col_img = 1, ncol_images CALL dbcsr_work_create(ums%mats(row_img, col_img), & SUM(recv_count(1, row_img, col_img, :)), n=1) CALL dbcsr_data_hold(received_data_area) CALL dbcsr_data_release(ums%mats(row_img, col_img)%wms(1)%data_area) ums%mats(row_img, col_img)%wms(1)%data_area = received_data_area END DO END DO END IF !$OMP BARRIER ! Add timing call to the packing of the send buffers ! CALL timeset(routineN//"_pack", handle2) ! Copies metadata and actual data to be sent into the send buffers. CALL dbcsr_iterator_start(iter, ism, shared=.TRUE.) SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL prepare_buffers_s(sm%negate_real, sm%negate_imaginary, & iter, row, col, blk, blk_p, bp, & row_size, col_size, nze, nsymmetries, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, tr, & row_img, col_img, nrow_images, ncol_images, & row_img_dist, col_img_dist, predist_type_fwd, blacs2mpi, & target_imgdist, prow, pcol, rowi, coli, & row_dist, col_dist, dst_p, sm_pos, myt_smp, metalen, & sd_pos, myt_sdp, send_meta, sd_disp, & dbcsr_get_data_p_s(sm%data_area), & send_data_area, scale_neg_one, scale_value) CASE (dbcsr_type_real_8) CALL prepare_buffers_d(sm%negate_real, sm%negate_imaginary, & iter, row, col, blk, blk_p, bp, & row_size, col_size, nze, nsymmetries, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, tr, & row_img, col_img, nrow_images, ncol_images, & row_img_dist, col_img_dist, predist_type_fwd, blacs2mpi, & target_imgdist, prow, pcol, rowi, coli, & row_dist, col_dist, dst_p, sm_pos, myt_smp, metalen, & sd_pos, myt_sdp, send_meta, sd_disp, & dbcsr_get_data_p_d(sm%data_area), & send_data_area, scale_neg_one, scale_value) CASE (dbcsr_type_complex_4) CALL prepare_buffers_c(sm%negate_real, sm%negate_imaginary, & iter, row, col, blk, blk_p, bp, & row_size, col_size, nze, nsymmetries, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, tr, & row_img, col_img, nrow_images, ncol_images, & row_img_dist, col_img_dist, predist_type_fwd, blacs2mpi, & target_imgdist, prow, pcol, rowi, coli, & row_dist, col_dist, dst_p, sm_pos, myt_smp, metalen, & sd_pos, myt_sdp, send_meta, sd_disp, & dbcsr_get_data_p_c(sm%data_area), & send_data_area, scale_neg_one, scale_value) CASE (dbcsr_type_complex_8) CALL prepare_buffers_z(sm%negate_real, sm%negate_imaginary, & iter, row, col, blk, blk_p, bp, & row_size, col_size, nze, nsymmetries, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, tr, & row_img, col_img, nrow_images, ncol_images, & row_img_dist, col_img_dist, predist_type_fwd, blacs2mpi, & target_imgdist, prow, pcol, rowi, coli, & row_dist, col_dist, dst_p, sm_pos, myt_smp, metalen, & sd_pos, myt_sdp, send_meta, sd_disp, & dbcsr_get_data_p_z(sm%data_area), & send_data_area, scale_neg_one, scale_value) END SELECT CALL dbcsr_iterator_stop(iter) ! Deallocate thread private data ! DEALLOCATE (myt_send_count) DEALLOCATE (myt_total_send_count) DEALLOCATE (myt_smp, myt_sdp) CALL timestop(handle2) !$OMP END PARALLEL ! Exchange the data and metadata structures. In the interesting cases (square grids, row col distribution same), ! there are only very few processors that need to exchange data. ! The hybrid_alltoall deals with this by doing point to point communication CALL timeset(routineN//"_data", handle2) CALL hybrid_alltoall_any(send_data_area, total_send_count(2, :), sd_disp(:) - 1, & recv_data_area, total_recv_count(2, :), rd_disp(:) - 1, & mp_obj, & most_ptp=.TRUE., remainder_ptp=.TRUE., no_hybrid=.FALSE.) CALL hybrid_alltoall_i1( & send_meta(:), metalen*total_send_count(1, :), sm_disp(:) - 1, & recv_meta(:), metalen*total_recv_count(1, :), rm_disp(:) - 1, & most_ptp=.TRUE., remainder_ptp=.TRUE., no_hybrid=.FALSE., & mp_env=mp_obj) CALL timestop(handle2) ! Now create the work index and/or copy the relevant data from the ! receive buffer into the local indices. ! DO src_p = 0, numproc - 1 DO blk_l = 1, total_recv_count(1, src_p) stored_row = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1)) stored_col = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 1) stored_blk_p = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 2) row_img = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 3) col_img = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 4) nze = row_blk_size(stored_row)*col_blk_size(stored_col) blk = blks(row_img, col_img) blks(row_img, col_img) = blks(row_img, col_img) + 1 blk_ps(row_img, col_img) = blk_ps(row_img, col_img) + nze ums%mats(row_img, col_img)%wms(1)%row_i(blk) = stored_row ums%mats(row_img, col_img)%wms(1)%col_i(blk) = stored_col ums%mats(row_img, col_img)%wms(1)%blk_p(blk) = & SIGN(rd_disp(src_p) + ABS(stored_blk_p) - 1, stored_blk_p) END DO END DO ! Finalize the actual imaged matrices from the work matrices ! DO row_img = 1, nrow_images DO col_img = 1, ncol_images ums%mats(row_img, col_img)%wms(1)%lastblk = blks(row_img, col_img) - 1 ums%mats(row_img, col_img)%wms(1)%datasize = blk_ps(row_img, col_img) - 1 ! CALL dbcsr_data_set_size_referenced( & ums%mats(row_img, col_img)%wms(1)%data_area, & ums%mats(row_img, col_img)%wms(1)%datasize) IF (nrow_images .EQ. 1 .AND. ncol_images .EQ. 1 .OR. nocopy) THEN CALL dbcsr_special_finalize(ums%mats(row_img, col_img), reshuffle=.FALSE.) ELSE CALL dbcsr_special_finalize(ums%mats(row_img, col_img), reshuffle=.TRUE.) END IF ! Save the home process and image row and column CALL image_calculator(target_imgdist, & ums%mats(row_img, col_img)%index(dbcsr_slot_home_prow), & ums%mats(row_img, col_img)%index(dbcsr_slot_home_rowi), & ums%mats(row_img, col_img)%index(dbcsr_slot_home_pcol), & ums%mats(row_img, col_img)%index(dbcsr_slot_home_coli), & vprow=ums%mats(row_img, col_img)%index(dbcsr_slot_home_vprow), & vpcol=ums%mats(row_img, col_img)%index(dbcsr_slot_home_vpcol), & myrowi=row_img, mycoli=col_img, & shifting=predist_type) END DO END DO ! Deallocate shared temporary buffers ! DEALLOCATE (send_count, recv_count) DEALLOCATE (total_send_count, total_recv_count) DEALLOCATE (sdp, smp, sd_disp, sm_disp) DEALLOCATE (rd_disp, rm_disp) DEALLOCATE (all_total_send_offset) DEALLOCATE (blk_ps, blks) DEALLOCATE (recv_meta, send_meta) CALL dbcsr_data_release(send_data_area) CALL dbcsr_data_release(received_data_area) CALL dbcsr_data_release(recv_data_area) CALL timestop(handle) END SUBROUTINE make_images SUBROUTINE dbcsr_make_images_dense(images, new_rdist, & row_map, col_map, join_cols, join_rows, new_template) !! Makes dense matrices for the image matrices. !! @note Used for making matrices dense/undense TYPE(dbcsr_2d_array_type), INTENT(INOUT) :: images !! current (undense) matrix images, output is the dense matrix images TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: new_rdist !! the new image distribution for dense matrices TYPE(array_i1d_obj), INTENT(IN) :: row_map, col_map !! mapping of current (undense) rows to dense rows !! mapping of current (undense) columns to dense columns LOGICAL, INTENT(IN) :: join_cols, join_rows !! make columns dense, default is yes !! make rows dense, default is yes TYPE(dbcsr_type), INTENT(IN) :: new_template !! template dense matrix for creating image matrices CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_images_dense' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, mat_col, mat_row, mat_vpcol, & mat_vprow INTEGER, DIMENSION(:), CONTIGUOUS, POINTER :: und_col_blk_offsets, und_row_blk_offsets INTEGER, DIMENSION(dbcsr_meta_size) :: old_meta REAL(kind=dp) :: cs TYPE(array_i1d_obj) :: dense_local_vcols, dense_local_vrows, & und_local_vcols, und_local_vrows TYPE(dbcsr_imagedistribution_obj) :: old_rdist TYPE(dbcsr_type) :: tmp_mat ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) old_rdist = images%image_dist ! DO mat_row = 1, images%image_dist%i%row_decimation DO mat_col = 1, images%image_dist%i%col_decimation IF (dbg) THEN cs = dbcsr_checksum(images%mats(mat_row, mat_col)) WRITE (*, *) routineN//" cs pre", cs END IF mat_vprow = images%mats(mat_row, mat_col)%index(dbcsr_slot_home_vprow) mat_vpcol = images%mats(mat_row, mat_col)%index(dbcsr_slot_home_vpcol) und_row_blk_offsets => array_data(images%mats(mat_row, mat_col)%row_blk_offset) und_col_blk_offsets => array_data(images%mats(mat_row, mat_col)%col_blk_offset) CALL dbcsr_get_local_vrows(old_rdist, und_local_vrows, mat_vprow) CALL dbcsr_get_local_vcols(old_rdist, und_local_vcols, mat_vpcol) CALL dbcsr_get_local_vrows(new_rdist, dense_local_vrows, mat_vprow) CALL dbcsr_get_local_vcols(new_rdist, dense_local_vcols, mat_vpcol) ! The old matrix has to be remembered so it is copied to ! tmp_mat. old_meta(:) = images%mats(mat_row, mat_col)%index(1:dbcsr_meta_size) tmp_mat = dbcsr_type() tmp_mat = images%mats(mat_row, mat_col) images%mats(mat_row, mat_col) = dbcsr_type() CALL dbcsr_create(images%mats(mat_row, mat_col), template=new_template) images%mats(mat_row, mat_col)%index(dbcsr_slot_home_prow & :dbcsr_slot_home_vpcol) = & old_meta(dbcsr_slot_home_prow:dbcsr_slot_home_vpcol) CALL dbcsr_make_dense_low(tmp_mat, images%mats(mat_row, mat_col), & array_data(und_local_vrows), array_data(und_local_vcols), & und_row_blk_offsets, und_col_blk_offsets, & array_data(dense_local_vrows), & array_data(dense_local_vcols), & array_data(new_template%row_blk_offset), & array_data(new_template%col_blk_offset), & array_data(row_map), array_data(col_map), join_rows, join_cols) ! CALL dbcsr_index_prune_deleted(images%mats(mat_row, mat_col)) ! CALL dbcsr_release(tmp_mat) IF (dbg) THEN cs = dbcsr_checksum(images%mats(mat_row, mat_col)) WRITE (*, *) routineN//" cs pst", cs END IF END DO END DO CALL dbcsr_image_dist_release(images%image_dist) images%image_dist = new_rdist CALL dbcsr_image_dist_hold(images%image_dist) CALL timestop(handle) END SUBROUTINE dbcsr_make_images_dense SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, & retain_sparsity, & filter_eps, flop, keep_product_data) !! Multiplies two DBCSR matrices TYPE(dbcsr_2d_array_type), POINTER :: left_set, right_set !! set of imaged left matrices !! set of imaged right matrices TYPE(dbcsr_type), INTENT(INOUT) :: product_matrix !! DBCSR product matrix LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity !! retain the sparsity of the existing product matrix; default is no REAL(kind=real_8), INTENT(in), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT) :: flop !! effective flop LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'multiply_cannon' INTEGER, PARAMETER :: idata = 1, ileft = 0, imeta = 2, & iright = 2 INTEGER :: data_type, data_type_byte, handle, handle1, handle2, handle3, i, ithread, & left_col_image, left_col_mult, left_col_nimages, left_dst_icol, left_dst_irow, & left_dst_p, left_dst_pcol, left_dst_prow, left_dst_vcol, left_dst_vrow, left_max_nblks, & left_max_nze, left_myfirstvcol, left_myfirstvrow, left_mypcol, left_myprow, left_npcols, & left_nprows, left_recv_icol, left_recv_irow, left_recv_p, left_recv_pcol, left_recv_prow, & left_recv_vcol, left_recv_vrow, left_row_image, left_row_mult, left_row_nimages, & left_send_icol, left_send_irow, left_send_p, left_send_pcol, left_send_prow INTEGER :: left_send_vcol, left_send_vrow, left_src_icol, left_src_irow, left_src_p, & left_src_pcol, left_src_prow, left_src_vcol, left_src_vrow, metronome, min_nimages, & mynode, nblkrows_used, nsteps_k, nthreads, numnodes, nvirt_k, & output_unit, right_col_image, right_col_mult, right_col_nimages, right_dst_icol, & right_dst_irow, right_dst_p, right_dst_pcol, right_dst_prow, right_dst_vcol, & right_dst_vrow, right_max_nblks, right_max_nze, right_myfirstvcol, right_myfirstvrow, & right_mypcol, right_myprow, right_npcols, right_nprows, right_recv_icol, right_recv_irow INTEGER :: right_recv_p, right_recv_pcol, right_recv_prow, right_recv_vcol, right_recv_vrow, & right_row_image, right_row_mult, right_row_nimages, right_send_icol, right_send_irow, & right_send_p, right_send_pcol, right_send_prow, right_send_vcol, right_send_vrow, & right_src_icol, right_src_irow, right_src_p, right_src_pcol, right_src_prow, & right_src_vcol, right_src_vrow, row, size_guess, size_guess_init, stat, threads_finished, & threads_finished_read, v_ki, v_ki_left, v_ki_right INTEGER(KIND=int_8) :: flop_single, flop_total, mem INTEGER, ALLOCATABLE, DIMENSION(:) :: row_counts, total_row_counts INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: left_sizes, my_sizes, right_sizes INTEGER, ALLOCATABLE, DIMENSION(:, :, :, :) :: all_sizes INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_sizes2enum, enum2col_blk_sizes, & enum2row_blk_sizes, & left_index_rp, left_index_sp, m_sizes, n_sizes, & right_index_rp, right_index_sp, & row_blk_sizes2enum INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: k_sizes INTEGER, DIMENSION(:, :), POINTER, CONTIGUOUS :: left_pgrid, product_pgrid, right_pgrid INTEGER, SAVE :: mult_id = 0 LOGICAL :: keep_sparsity, list_indexing, & otf_filtering REAL(kind=sp), ALLOCATABLE, DIMENSION(:) :: left_norms, right_norms, & row_max_epss REAL(kind=sp) :: filter_eps_sp TYPE(dbcsr_2d_array_type), POINTER :: left_buffer_2, left_buffer_calc, & left_buffer_comm, right_buffer_2, right_buffer_calc, right_buffer_comm TYPE(dbcsr_data_obj) :: left_data_rp, left_data_sp, & right_data_rp, right_data_sp TYPE(dbcsr_data_obj), POINTER :: trs_stackbuf_calc, & trs_stackbuf_comm TYPE(dbcsr_data_obj), TARGET :: trs_stackbuf_1, trs_stackbuf_2 TYPE(dbcsr_mm_multrec_type_p), DIMENSION(:), ALLOCATABLE :: multrec TYPE(dbcsr_mp_obj) :: left_mp_obj, product_mp_obj, & right_mp_obj TYPE(mp_comm_type) :: grp, mp_group TYPE(mp_request_type), DIMENSION(:), ALLOCATABLE :: left_data_rr, left_data_sr, left_index_rr, & left_index_sr, right_data_rr, right_data_sr, right_index_rr, right_index_sr ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (trs_stackbuf_calc, trs_stackbuf_comm) NULLIFY (row_blk_sizes2enum, enum2row_blk_sizes) NULLIFY (col_blk_sizes2enum, enum2col_blk_sizes) NULLIFY (k_sizes) ! ALLOCATE (left_buffer_2, right_buffer_2) mult_id = mult_id + 1 IF (PRESENT(retain_sparsity)) THEN keep_sparsity = retain_sparsity ELSE keep_sparsity = .FALSE. END IF otf_filtering = PRESENT(filter_eps) !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (multrec, nthreads, product_matrix) !$OMP MASTER nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() IF (.NOT. ASSOCIATED(product_matrix%wms)) & DBCSR_ABORT("Work matrices do not exist") IF (SIZE(product_matrix%wms) .NE. nthreads) & DBCSR_ABORT("Work matrices not correctly sized.") ALLOCATE (multrec(0:nthreads - 1)) !$OMP END MASTER !$OMP END PARALLEL output_unit = default_output_unit flop_total = 0 ! Set up variables data_type = dbcsr_get_data_type(product_matrix) data_type_byte = dbcsr_datatype_sizeof(data_type) left_row_nimages = left_set%image_dist%i%row_decimation left_row_mult = left_set%image_dist%i%row_multiplicity left_col_nimages = left_set%image_dist%i%col_decimation left_col_mult = left_set%image_dist%i%col_multiplicity right_row_nimages = right_set%image_dist%i%row_decimation right_row_mult = right_set%image_dist%i%row_multiplicity right_col_nimages = right_set%image_dist%i%col_decimation right_col_mult = right_set%image_dist%i%col_multiplicity left_mp_obj = dbcsr_distribution_mp(left_set%image_dist%i%main) right_mp_obj = dbcsr_distribution_mp(right_set%image_dist%i%main) product_mp_obj = dbcsr_distribution_mp(product_matrix%dist) numnodes = dbcsr_mp_numnodes(product_mp_obj) mynode = dbcsr_mp_mynode(product_mp_obj) left_nprows = dbcsr_mp_nprows(left_mp_obj) left_npcols = dbcsr_mp_npcols(left_mp_obj) left_myprow = dbcsr_mp_myprow(left_mp_obj) left_mypcol = dbcsr_mp_mypcol(left_mp_obj) left_myfirstvrow = dbcsr_mp_myprow(left_mp_obj)*left_row_nimages left_myfirstvcol = dbcsr_mp_mypcol(left_mp_obj)*left_col_nimages right_nprows = dbcsr_mp_nprows(right_mp_obj) right_npcols = dbcsr_mp_npcols(right_mp_obj) right_myprow = dbcsr_mp_myprow(right_mp_obj) right_mypcol = dbcsr_mp_mypcol(right_mp_obj) right_myfirstvrow = dbcsr_mp_myprow(right_mp_obj)*right_row_nimages right_myfirstvcol = dbcsr_mp_mypcol(right_mp_obj)*right_col_nimages mp_group = dbcsr_mp_group(product_mp_obj) left_pgrid => dbcsr_mp_pgrid(left_mp_obj) right_pgrid => dbcsr_mp_pgrid(right_mp_obj) product_pgrid => dbcsr_mp_pgrid(product_mp_obj) CALL dbcsr_mp_grid_setup(product_mp_obj) CALL dbcsr_mp_grid_setup(left_mp_obj) CALL dbcsr_mp_grid_setup(right_mp_obj) ! ! Dummy checks ! left/right matching IF (left_col_nimages .NE. right_row_mult) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_mult .NE. right_row_nimages) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_nimages*left_npcols .NE. right_row_nimages*right_nprows) & DBCSR_ABORT("Left/Right total mismatch") ! product/left matching IF (left_row_mult*dbcsr_mp_nprows(product_mp_obj) .NE. left_row_nimages*left_nprows) & DBCSR_ABORT("Product/Left total mismatch") ! product/left matching IF (right_col_mult*dbcsr_mp_npcols(product_mp_obj) .NE. right_col_nimages*right_npcols) & DBCSR_ABORT("Product/Right total mismatch") ! Limitations IF (left_row_nimages .NE. 1) & DBCSR_ABORT("Product/Left matrix process grid mismatch") IF (left_row_mult .NE. 1) & DBCSR_ABORT("Product/Left matrix process grid mismatch") IF (right_col_nimages .NE. 1) & DBCSR_ABORT("Product/Right matrix process grid mismatch") IF (right_col_mult .NE. 1) & DBCSR_ABORT("Product/Right matrix process grid mismatch") dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, left_row_nimages*left_col_nimages) dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, right_row_nimages*right_col_nimages) ! ! Exchange size data ALLOCATE (my_sizes(4, MAX(left_row_nimages, right_row_nimages), & MAX(left_col_nimages, right_col_nimages))) my_sizes(:, :, :) = 0 DO left_row_image = 1, left_row_nimages DO left_col_image = 1, left_col_nimages my_sizes(idata + ileft, left_row_image, left_col_image) & = dbcsr_data_get_size_referenced( & left_set%mats(left_row_image, left_col_image)%data_area) my_sizes(imeta + ileft, left_row_image, left_col_image) = & left_set%mats(left_row_image, left_col_image)%index & (dbcsr_slot_size) END DO END DO DO right_row_image = 1, right_row_nimages DO right_col_image = 1, right_col_nimages my_sizes(idata + iright, right_row_image, right_col_image) & = dbcsr_data_get_size_referenced( & right_set%mats(right_row_image, right_col_image)%data_area) my_sizes(imeta + iright, right_row_image, right_col_image) = & right_set%mats(right_row_image, right_col_image)%index & (dbcsr_slot_size) END DO END DO ALLOCATE (all_sizes(4, LBOUND(my_sizes, 2):UBOUND(my_sizes, 2), & LBOUND(my_sizes, 3):UBOUND(my_sizes, 3), 0:numnodes - 1)) CALL mp_allgather(my_sizes, all_sizes, mp_group) ! ! Count the maximum possible multiplies per row for on-the-fly ! filtering. per_row_eps: IF (.NOT. otf_filtering) THEN ! These arrays must be valid when passed to called subroutines. ALLOCATE (left_norms(0), right_norms(0), row_max_epss(0), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory") ELSE IF (careful_mod) THEN IF (left_set%mats(1, 1)%bcsc) & DBCSR_ABORT("Can not do on-the-fly filtering with CSC-indexed matrices.") END IF IF (dbcsr_has_local_row_index(left_set%mats(1, 1))) THEN nblkrows_used = dbcsr_nblkrows_local(left_set%mats(1, 1)) ELSE nblkrows_used = dbcsr_nblkrows_total(left_set%mats(1, 1)) END IF ALLOCATE (row_max_epss(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left epsilons") ALLOCATE (row_counts(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left row counts") ! The summation could be done prow-locally but it would ! complicate the pre-row eps calculation. ALLOCATE (total_row_counts(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left row counts") ! Each prow member matrix (npcols * row_images) counts the ! blocks present in each of its rows. total_row_counts(:) = 0 DO left_row_image = 1, left_row_nimages DO left_col_image = 1, left_col_nimages list_indexing = & left_set%mats(left_row_image, left_col_image)%list_indexing IF (careful_mod) THEN IF (list_indexing) THEN IF ((left_set%mats(left_row_image, left_col_image)%nblks)*3 .NE. & SIZE(left_set%mats(left_row_image, left_col_image)%coo_l)) & DBCSR_ABORT("Row count mismatch") ELSE IF (nblkrows_used + 1 .NE. SIZE(left_set%mats(left_row_image, left_col_image)%row_p)) & DBCSR_ABORT("Row count mismatch") END IF END IF IF (list_indexing) THEN CALL count_bins( & left_set%mats(left_row_image, left_col_image)%nblks, & left_set%mats(left_row_image, left_col_image)%coo_l(1::3), & nblkrows_used, row_counts) ELSE CALL dbcsr_count_row_index( & left_set%mats(left_row_image, left_col_image)%row_p, & row_counts, nblkrows_used) END IF total_row_counts(:) = total_row_counts(:) & + row_counts(:) END DO END DO ! The counted blocks are then summed up CALL mp_sum(total_row_counts, dbcsr_mp_my_row_group(product_mp_obj)) ! and used to determine the maximum per-block epsilon. filter_eps_sp = REAL(filter_eps, KIND=KIND(row_max_epss)) !$OMP PARALLEL DO DEFAULT (NONE) & !$OMP SHARED(nblkrows_used,row_max_epss,filter_eps_sp,& !$OMP total_row_counts) DO row = 1, nblkrows_used row_max_epss(row) & = (filter_eps_sp & /REAL(MAX(1, total_row_counts(row)), KIND=KIND(row_max_epss)))**2 END DO !$OMP END PARALLEL DO ! DEALLOCATE (row_counts) DEALLOCATE (total_row_counts) END IF per_row_eps ! ! The main transfer loop goes through the virtual rows/columns. ! The number of steps may be smaller if the grid dimension is very ! non-optimal (both left column images and right row images are > ! 1). min_nimages = MIN(left_col_nimages, right_row_nimages) nvirt_k = left_npcols*left_col_nimages nsteps_k = nvirt_k/min_nimages ! ! Translate the all_sizes to account for pre-distribution. This ! is just done to simplify lookups. ALLOCATE (left_sizes(2, 0:left_nprows*left_row_nimages - 1, 0:nvirt_k - 1)) left_sizes = -1 DO left_src_vcol = 0, left_col_nimages*left_npcols - 1 DO left_src_vrow = 0, left_row_nimages*left_nprows - 1 ! Calculate what was shifted. The left_src_v{row,col} are ! the "source" rows/columns; the left_dst are the shifted ! targets where the data was placed in make_images. CALL image_calculator(left_set%image_dist, & prow=left_dst_prow, pcol=left_dst_pcol, & rowi=left_dst_irow, coli=left_dst_icol, & myvprow=left_src_vrow, myvpcol=left_src_vcol, & shifting='l') left_dst_p = left_pgrid(left_dst_prow, left_dst_pcol) left_sizes(idata, left_src_vrow, left_src_vcol) = & all_sizes( & idata + ileft, left_dst_irow, left_dst_icol, left_dst_p) left_sizes(imeta, left_src_vrow, left_src_vcol) = & all_sizes( & imeta + ileft, left_dst_irow, left_dst_icol, left_dst_p) END DO END DO ! ALLOCATE (right_sizes(2, 0:nvirt_k - 1, 0:right_npcols*right_col_nimages - 1)) right_sizes = -1 DO right_src_vcol = 0, right_col_nimages*right_npcols - 1 DO right_src_vrow = 0, right_row_nimages*right_nprows - 1 ! Calculate what was shifted. The right_src_v{row,col} are ! the "source" rows/columns; the right_dst are the shifted ! targets where the data was placed in make_images. CALL image_calculator(right_set%image_dist, & prow=right_dst_prow, pcol=right_dst_pcol, & rowi=right_dst_irow, coli=right_dst_icol, & myvprow=right_src_vrow, myvpcol=right_src_vcol, & shifting='r') right_dst_p = right_pgrid(right_dst_prow, right_dst_pcol) right_sizes(idata, right_src_vrow, right_src_vcol) = & all_sizes( & idata + iright, right_dst_irow, right_dst_icol, right_dst_p) right_sizes(imeta, right_src_vrow, right_src_vcol) = & all_sizes( & imeta + iright, right_dst_irow, right_dst_icol, right_dst_p) END DO END DO ! ! Setup product work areas left_max_nze = MAXVAL(all_sizes(idata + ileft, :, :, :)) left_max_nblks = MAXVAL(all_sizes(imeta + ileft, :, :, :)) right_max_nze = MAXVAL(all_sizes(idata + iright, :, :, :)) right_max_nblks = MAXVAL(all_sizes(imeta + iright, :, :, :)) !! ! Evaluate sizes for workspaces IF (.NOT. keep_sparsity) THEN IF (use_acc()) THEN size_guess_init = product_matrix_size_guess(left_set%mats(1, 1), right_set%mats(1, 1), product_matrix, & left_max_nze, right_max_nze, & left_col_nimages, right_row_nimages, & nthreads) ELSE size_guess_init = 1 END IF END IF ithread = 0 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (i, size_guess, ithread) & !$OMP SHARED (product_matrix, left_max_nze, right_max_nze) & !$OMP SHARED (left_set, right_set, & !$OMP left_col_nimages, right_row_nimages) & !$OMP SHARED (nthreads, keep_sparsity, mynode, size_guess_init) ! !$ ithread = OMP_GET_THREAD_NUM() ! The work arrays have to be setup (actually, not quite sure). i = ithread + 1 size_guess = product_matrix%wms(i)%datasize ! Should be minimal IF (.NOT. keep_sparsity) THEN size_guess = MAX(size_guess, size_guess_init) END IF CALL dbcsr_data_ensure_size(product_matrix%wms(i)%data_area, & size_guess) CALL dbcsr_data_set_size_referenced(product_matrix%wms(i)%data_area, & product_matrix%wms(i)%datasize) ! XXXXXXX a quick fix right now, allocation with size 1 might actually not be needed at all, ! but something expects this to be associated CALL ensure_array_size(product_matrix%wms(i)%row_i, ub=1) CALL ensure_array_size(product_matrix%wms(i)%col_i, ub=1) CALL ensure_array_size(product_matrix%wms(i)%blk_p, ub=1) !$OMP END PARALLEL ! update capacity of memory-pools, +1 for the dense case IF (ASSOCIATED(memtype_abpanel_1%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_1%pool, & capacity=left_row_mult*left_col_nimages + right_row_nimages*right_col_mult + 1) IF (ASSOCIATED(memtype_abpanel_2%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_2%pool, & capacity=left_row_mult*left_col_nimages + right_row_nimages*right_col_mult + 1) IF (use_acc()) THEN ! enumerate the blocksizes to keep the following 2D-arrays small. CALL enumerate_blk_sizes(right_set%mats(1, 1)%row_blk_size%low%data, & dbcsr_max_row_size(right_set%mats(1, 1)), & row_blk_sizes2enum, enum2row_blk_sizes) CALL enumerate_blk_sizes(right_set%mats(1, 1)%col_blk_size%low%data, & dbcsr_max_col_size(right_set%mats(1, 1)), & col_blk_sizes2enum, enum2col_blk_sizes) END IF ! ! Setup the left buffer matrices ! CALL buffer_matrices_ensure_size(left_set, index_size=left_max_nblks, & data_size=left_max_nze) CALL setup_buffer_matrices(left_buffer_2, left_row_mult, left_col_nimages, & left_set%mats(1, 1), index_size=left_max_nblks, & data_size=left_max_nze) IF (otf_filtering) THEN ALLOCATE (left_norms(left_max_nblks), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left norms") IF (stat .NE. 0) otf_filtering = .FALSE. END IF left_buffer_calc => left_set left_buffer_comm => left_buffer_2 ALLOCATE (left_data_sr(left_col_nimages)) ALLOCATE (left_index_sr(left_col_nimages)) ALLOCATE (left_data_rr(left_col_nimages)) ALLOCATE (left_index_rr(left_col_nimages)) left_data_sr = mp_request_null left_data_rr = mp_request_null left_index_sr = mp_request_null left_index_rr = mp_request_null ! Setup buffers for right matrix CALL buffer_matrices_ensure_size(right_set, index_size=right_max_nblks, & data_size=right_max_nze) CALL setup_buffer_matrices(right_buffer_2, right_row_nimages, right_col_mult, & right_set%mats(1, 1), index_size=right_max_nblks, data_size=right_max_nze) IF (otf_filtering) THEN ALLOCATE (right_norms(right_max_nblks), stat=stat) IF (stat .NE. 0) & DBCSR_WARN("Could not allocate memory for right norms") IF (stat .NE. 0) otf_filtering = .FALSE. END IF right_buffer_calc => right_set right_buffer_comm => right_buffer_2 ALLOCATE (right_data_sr(right_row_nimages)) ALLOCATE (right_index_sr(right_row_nimages)) ALLOCATE (right_data_rr(right_row_nimages)) ALLOCATE (right_index_rr(right_row_nimages)) right_data_sr = mp_request_null right_data_rr = mp_request_null right_index_sr = mp_request_null right_index_rr = mp_request_null ! ALLOCATE (m_sizes(dbcsr_nblkrows_local(product_matrix))) CALL local_filter(array_data(product_matrix%row_blk_size), array_size(product_matrix%local_rows), & array_data(product_matrix%local_rows), m_sizes) ALLOCATE (n_sizes(dbcsr_nblkcols_local(product_matrix))) CALL local_filter(array_data(product_matrix%col_blk_size), array_size(product_matrix%local_cols), & array_data(product_matrix%local_cols), n_sizes) ! !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP SHARED (left_buffer_comm, right_buffer_comm, product_matrix,& !$OMP keep_sparsity, filter_eps, row_max_epss, multrec, nthreads, & !$OMP right_data_sr, right_data_rr, left_data_sr, left_data_rr,& !$OMP right_index_sr, right_index_rr, left_index_sr, left_index_rr,& !$OMP m_sizes, n_sizes, keep_product_data), & !$OMP PRIVATE(ithread) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() ALLOCATE (multrec(ithread)%p) CALL dbcsr_mm_multrec_init(multrec(ithread)%p, & product=product_matrix, & keep_sparsity=keep_sparsity, & eps=filter_eps, & row_max_epss=row_max_epss, & block_estimate=MAX(product_matrix%nblks, & left_buffer_comm%mats(1, 1)%nblks, & right_buffer_comm%mats(1, 1)%nblks)/nthreads, & right_row_blk_size=array_data(right_buffer_comm%mats(1, 1)%row_blk_size), & m_sizes=m_sizes, n_sizes=n_sizes, & keep_product_data=keep_product_data) !$OMP END PARALLEL ! ! Setup indexing CALL setup_rec_index_2d(left_set, left_row_nimages, left_col_nimages) CALL setup_rec_index_2d(right_set, right_row_nimages, right_col_nimages) ! ! Setup the send/receive data pointers CALL dbcsr_data_init(left_data_sp) CALL dbcsr_data_init(left_data_rp) CALL dbcsr_data_init(right_data_sp) CALL dbcsr_data_init(right_data_rp) CALL dbcsr_data_new(left_data_sp, data_type) CALL dbcsr_data_new(left_data_rp, data_type) CALL dbcsr_data_new(right_data_sp, data_type) CALL dbcsr_data_new(right_data_rp, data_type) ! Setup transpose stackbuffers IF (use_acc()) THEN CALL dbcsr_data_init(trs_stackbuf_1) CALL dbcsr_data_init(trs_stackbuf_2) CALL dbcsr_data_new(trs_stackbuf_1, data_type=dbcsr_type_int_4, & data_size=2*right_max_nblks, memory_type=memtype_trsbuffer_1) CALL dbcsr_data_new(trs_stackbuf_2, data_type=dbcsr_type_int_4, & data_size=2*right_max_nblks, memory_type=memtype_trsbuffer_2) trs_stackbuf_calc => trs_stackbuf_1 trs_stackbuf_comm => trs_stackbuf_2 END IF ! ! Reset indices for virtual images v_ki_right = 0 v_ki_left = 0 ! ! Here is the main loop. ! ! In the first loop iteration, the data is fetched from the ! sources. In the remaining iterations, the data are exchanged ! among neighbors. In the last loop only calculations take place. ! CALL timeset(routineN//"_loop", handle1) ! grouped_k_index: DO metronome = 0, nvirt_k - 1 ! Wait for right matrix transfer completion. Wait in all but ! the first loop iteration. CALL timeset(routineN//"_metrocomm1", handle2) wait_right: IF (v_ki_right .EQ. right_row_nimages) THEN ! Reset index v_ki_right = 0 IF (debug_mod) WRITE (*, '(1X,A)') routineN//" waiting for right" ! CALL mp_waitall(right_data_sr) CALL mp_waitall(right_data_rr) CALL mp_waitall(right_index_sr) CALL mp_waitall(right_index_rr) ! ! Repoint indices of right matrices DO v_ki = 0, right_row_nimages - 1 CALL dbcsr_repoint_index(right_buffer_calc%mats(v_ki + 1, 1)) right_buffer_calc%mats(v_ki + 1, 1)%valid = .TRUE. END DO END IF wait_right CALL timestop(handle2) ! ! Right matrix transfer. Transfer in all but the last loop ! iteration. xfer_right: IF (v_ki_right .EQ. 0 .AND. metronome + right_row_nimages .LT. nvirt_k) THEN DO v_ki = 0, right_row_nimages - 1 ! Calculate the process to send to. It's the virtual ! process row -min_nimages up (i.e., smaller row number) ! from me. CALL image_calculator(right_set%image_dist, & prow=right_send_prow, rowi=right_send_irow, & ! output pcol=right_send_pcol, coli=right_send_icol, & ! output vprow=right_send_vrow, vpcol=right_send_vcol, & ! output ! myvprow goes through all of my (process row) images myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! nothing happens in the columns vprow_shift=-right_row_nimages, & shifting='0') ! Calculate which data I send. CALL image_calculator(right_set%image_dist, & prow=right_dst_prow, rowi=right_dst_irow, & pcol=right_dst_pcol, coli=right_dst_icol, & vprow=right_dst_vrow, vpcol=right_dst_vcol, & ! myvprows goes through all of my (process row) images myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! nothing happens in the columns vprow_shift=metronome, & ! This is with relative shifting. shifting='R') right_dst_p = right_pgrid(right_dst_prow, right_dst_pcol) CALL dbcsr_data_set_pointer( & area=right_data_sp, & rsize=right_sizes(idata, right_dst_vrow, right_dst_vcol), & csize=1, & pointee=right_buffer_calc%mats(v_ki + 1, 1)%data_area) right_index_sp => right_buffer_calc%mats( & v_ki + 1, 1 & )%index(1: & right_sizes(imeta, right_dst_vrow, right_dst_vcol)) ! ! Calculate the process to receive from CALL image_calculator(right_set%image_dist, & prow=right_recv_prow, rowi=right_recv_irow, & pcol=right_recv_pcol, coli=right_recv_icol, & vprow=right_recv_vrow, vpcol=right_recv_vcol, & myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & vprow_shift=+right_row_nimages, & ! just the opposite as "send to" shifting='0') ! Calculate which data I receive CALL image_calculator(right_set%image_dist, & prow=right_src_prow, rowi=right_src_irow, & pcol=right_src_pcol, coli=right_src_icol, & vprow=right_src_vrow, vpcol=right_src_vcol, & myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! receive window moves with the metronome vprow_shift=metronome + right_row_nimages, & shifting='R') ! IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_right", handle3) CALL acc_event_synchronize(right_buffer_comm%mats(v_ki + 1, 1)%data_area%d%acc_ready) CALL timestop(handle3) END IF right_src_p = right_pgrid(right_src_prow, right_src_pcol) CALL dbcsr_data_set_pointer( & area=right_data_rp, & rsize=right_sizes(idata, right_src_vrow, right_src_vcol), & csize=1, & pointee=right_buffer_comm%mats(v_ki + 1, 1)%data_area) right_index_rp => right_buffer_comm%mats( & v_ki + 1, 1 & )%index(1: & right_sizes(imeta, right_src_vrow, right_src_vcol)) ! right_send_p = right_pgrid(right_send_prow, right_send_pcol) right_recv_p = right_pgrid(right_recv_prow, right_recv_pcol) ! These are column-communicator relative IF (dbcsr_mp_has_subgroups(right_mp_obj)) THEN right_send_p = right_send_prow right_recv_p = right_recv_prow grp = dbcsr_mp_my_col_group(right_mp_obj) ELSE grp = dbcsr_mp_group(right_mp_obj) END IF ! CALL timeset(routineN//"_metrocomm2", handle2) CALL dbcsr_irecv_any(right_data_rp, right_recv_p, & grp, right_data_rr(v_ki + 1), tag=right_src_vrow) CALL mp_irecv(right_index_rp, right_recv_p, & grp, right_index_rr(v_ki + 1), tag=right_src_vrow) CALL dbcsr_isend_any(right_data_sp, right_send_p, & grp, right_data_sr(v_ki + 1), tag=right_dst_vrow) CALL mp_isend(right_index_sp, right_send_p, & grp, right_index_sr(v_ki + 1), tag=right_dst_vrow) dbcsr_mpi_statistics%nexchanged = dbcsr_mpi_statistics%nexchanged + 1 CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(1, :), & dbcsr_data_get_size(right_data_rp), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 1)) CALL timestop(handle2) END DO END IF xfer_right ! ! Wait for left matrix transfer completion. Wait in all but ! the first loop iteration. CALL timeset(routineN//"_metrocomm3", handle2) wait_left: IF (v_ki_left .EQ. left_col_nimages) THEN ! Reset index v_ki_left = 0 IF (debug_mod) WRITE (*, '(1X,A)') routineN//" waiting for left" CALL mp_waitall(left_data_sr) CALL mp_waitall(left_data_rr) CALL mp_waitall(left_index_sr) CALL mp_waitall(left_index_rr) ! ! Repoint indices of left matrices DO v_ki = 0, left_col_nimages - 1 CALL dbcsr_repoint_index(left_buffer_calc%mats(1, v_ki + 1)) left_buffer_calc%mats(1, v_ki + 1)%valid = .TRUE. END DO END IF wait_left CALL timestop(handle2) ! ! Left matrix transfer. Transfer in all but the last processor images. xfer_left: IF (v_ki_left .EQ. 0 .AND. metronome + left_col_nimages .LT. nvirt_k) THEN DO v_ki = 0, left_col_nimages - 1 ! Calculate the process to send to. CALL image_calculator(left_set%image_dist, & prow=left_send_prow, rowi=left_send_irow, & ! output pcol=left_send_pcol, coli=left_send_icol, & ! output vprow=left_send_vrow, vpcol=left_send_vcol, & ! output myvprow=left_myfirstvrow, & ! nothing happens in the rows ! go through all my column images myvpcol=v_ki + left_myfirstvcol, & ! send to process left_col_nimages left in the grid vpcol_shift=-left_col_nimages, & shifting='0') ! Calculate which data I send. CALL image_calculator(left_set%image_dist, & prow=left_dst_prow, rowi=left_dst_irow, & pcol=left_dst_pcol, coli=left_dst_icol, & vprow=left_dst_vrow, vpcol=left_dst_vcol, & myvprow=left_myfirstvrow, & ! go through all my column images myvpcol=v_ki + left_myfirstvcol, & vpcol_shift=metronome, & ! This is with relative shifting. shifting='L') ! left_dst_p = left_pgrid(left_dst_prow, left_dst_pcol) CALL dbcsr_data_set_pointer( & area=left_data_sp, & rsize=left_sizes(idata, left_dst_vrow, left_dst_vcol), & csize=1, & pointee=left_buffer_calc%mats(1, v_ki + 1)%data_area) left_index_sp => left_buffer_calc%mats( & 1, v_ki + 1 & )%index(1: & left_sizes(imeta, left_dst_vrow, left_dst_vcol)) ! ! Calculate the process to receive from CALL image_calculator(left_set%image_dist, & prow=left_recv_prow, rowi=left_recv_irow, & pcol=left_recv_pcol, coli=left_recv_icol, & vprow=left_recv_vrow, vpcol=left_recv_vcol, & myvprow=left_myfirstvrow, & myvpcol=v_ki + left_myfirstvcol, & vpcol_shift=+left_col_nimages, & ! just the opposite as "send to" shifting='0') ! Calculate which data I receive CALL image_calculator(left_set%image_dist, & prow=left_src_prow, rowi=left_src_irow, & pcol=left_src_pcol, coli=left_src_icol, & vprow=left_src_vrow, vpcol=left_src_vcol, & myvprow=left_myfirstvrow, & myvpcol=v_ki + left_myfirstvcol, & ! receive window moves with the metronome vpcol_shift=metronome + left_col_nimages, & shifting='L') ! IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_left", handle3) CALL acc_event_synchronize(left_buffer_comm%mats(1, v_ki + 1)%data_area%d%acc_ready) CALL timestop(handle3) END IF left_src_p = left_pgrid(left_src_prow, left_src_pcol) CALL dbcsr_data_set_pointer( & area=left_data_rp, & rsize=left_sizes(idata, left_src_vrow, left_src_vcol), & csize=1, & pointee=left_buffer_comm%mats(1, v_ki + 1)%data_area) left_index_rp => left_buffer_comm%mats( & 1, v_ki + 1 & )%index(1: & left_sizes(imeta, left_src_vrow, left_src_vcol)) ! left_send_p = left_pgrid(left_send_prow, left_send_pcol) left_recv_p = left_pgrid(left_recv_prow, left_recv_pcol) ! These are column-communicator relative IF (dbcsr_mp_has_subgroups(left_mp_obj)) THEN left_send_p = left_send_pcol left_recv_p = left_recv_pcol grp = dbcsr_mp_my_row_group(left_mp_obj) ELSE grp = dbcsr_mp_group(left_mp_obj) END IF ! CALL timeset(routineN//"_metrocomm4", handle2) CALL dbcsr_irecv_any(left_data_rp, left_recv_p, & grp, left_data_rr(v_ki + 1), tag=left_src_vcol) CALL mp_irecv(left_index_rp, left_recv_p, & grp, left_index_rr(v_ki + 1), tag=left_src_vcol) CALL dbcsr_isend_any(left_data_sp, left_send_p, & grp, left_data_sr(v_ki + 1), tag=left_dst_vcol) CALL mp_isend(left_index_sp, left_send_p, & grp, left_index_sr(v_ki + 1), tag=left_dst_vcol) dbcsr_mpi_statistics%nexchanged = dbcsr_mpi_statistics%nexchanged + 1 CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(2, :), & dbcsr_data_get_size(left_data_rp), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 2)) CALL timestop(handle2) END DO END IF xfer_left ! ! Do multiplication v_ki_left = v_ki_left + 1 v_ki_right = v_ki_right + 1 IF (debug_mod) THEN CALL dbcsr_print(left_buffer_calc%mats(1, v_ki_left), nodata=.TRUE.) CALL dbcsr_print(right_buffer_calc%mats(v_ki_right, 1), nodata=.TRUE.) END IF ! ! from here the code for dbcsr_mm_driver_inner_init was taken ! IF (.FALSE.) WRITE (*, *) routineN//" TICK", metronome ! Since the right matrix is shifted vertically, the ! received data always has different notions of "local ! rows". Thus the local_rows and global_rows must be ! recalculated. CALL dbcsr_reset_vlocals(right_buffer_calc%mats(v_ki_right, 1), & right_set%image_dist) CALL dbcsr_reset_vlocals(left_buffer_calc%mats(1, v_ki_left), & left_set%image_dist) ! CALL ensure_array_size(k_sizes, ub=array_size(right_buffer_calc%mats(v_ki_right, 1)%local_rows)) CALL local_filter(array_data(right_buffer_calc%mats(v_ki_right, 1)%row_blk_size), & array_size(right_buffer_calc%mats(v_ki_right, 1)%local_rows), & array_data(right_buffer_calc%mats(v_ki_right, 1)%local_rows), & k_sizes) ! IF (use_acc()) THEN CALL dbcsr_data_host2dev(left_buffer_calc%mats(1, v_ki_left)%data_area) CALL dbcsr_data_host2dev(right_buffer_calc%mats(v_ki_right, 1)%data_area) CALL acc_transpose_blocks(right_buffer_calc%mats(v_ki_right, 1), trs_stackbuf_calc, & k_sizes, n_sizes, & row_blk_sizes2enum, enum2row_blk_sizes, & col_blk_sizes2enum, enum2col_blk_sizes) END IF ! Sets the local right-matrix columns IF (otf_filtering) THEN left_norms(:) = huge_norm right_norms(:) = huge_norm CALL calculate_norms(right_buffer_calc%mats(v_ki_right, 1), & right_norms, k_sizes, n_sizes) CALL calculate_norms(left_buffer_calc%mats(1, v_ki_left), & left_norms, m_sizes, k_sizes) END IF ! Wait for left and right buffers transfer to device before proceeding IF (use_acc()) THEN CALL timeset(routineN//"_sync_h2d", handle2) CALL acc_device_synchronize() CALL timestop(handle2) END IF ! flop_single = 0 threads_finished = 0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (left_buffer_calc, right_buffer_calc, & !$OMP v_ki_left, v_ki_right, handle2, handle3, & !$OMP product_matrix, multrec,& !$OMP filter_eps, right_norms, left_norms, row_max_epss, & !$OMP keep_sparsity,threads_finished, & !$OMP right_data_sr, right_data_rr, right_index_sr, right_index_rr, & !$OMP left_data_sr, left_data_rr, left_index_sr, left_index_rr, & !$OMP dbcsr_cfg, k_sizes, nvirt_k, metronome) & !$OMP PRIVATE (ithread,nthreads,threads_finished_read) & !$OMP REDUCTION (+: flop_single) ithread = 0; nthreads = 1 !$ ithread = omp_get_thread_num(); nthreads = omp_get_num_threads() CALL timeset(routineN//"_multrec", handle2) CALL dbcsr_mm_multrec_multiply(multrec(ithread)%p, & left=left_buffer_calc%mats(1, v_ki_left), & right=right_buffer_calc%mats(v_ki_right, 1), & flop=flop_single, & a_norms=left_norms, b_norms=right_norms, & k_sizes=k_sizes) IF (metronome == nvirt_k - 1) THEN CALL timeset(routineN//"_multrec_finalize", handle3) CALL dbcsr_mm_multrec_finalize(multrec(ithread)%p) DEALLOCATE (multrec(ithread)%p) CALL timestop(handle3) END IF !$OMP ATOMIC threads_finished = threads_finished + 1 IF (dbcsr_cfg%use_comm_thread%val .AND. (ithread .EQ. 0)) THEN DO ! requires OMP 3.1 (e.g. gcc >=4.7), for correctness, otherwise we keep fingers crossed #if defined _OPENMP && _OPENMP >= 200711 !$OMP ATOMIC READ #endif threads_finished_read = threads_finished IF (threads_finished_read .EQ. nthreads) EXIT CALL mp_testany(right_data_sr) CALL mp_testany(right_data_rr) CALL mp_testany(left_data_sr) CALL mp_testany(left_data_rr) CALL mp_testany(right_index_sr) CALL mp_testany(right_index_rr) CALL mp_testany(left_index_sr) CALL mp_testany(left_index_rr) END DO END IF !$OMP BARRIER CALL timestop(handle2) !$OMP END PARALLEL flop_total = flop_total + flop_single ! ! Move to the next images IF (v_ki_left .EQ. left_col_nimages) THEN CALL dbcsr_switch(left_buffer_calc, left_buffer_comm) END IF IF (v_ki_right .EQ. right_row_nimages) THEN CALL dbcsr_switch(right_buffer_calc, right_buffer_comm) CALL dbcsr_switch(trs_stackbuf_calc, trs_stackbuf_comm) END IF END DO grouped_k_index CALL timestop(handle1) CALL m_memory(mem) max_memory = MAX(max_memory, REAL(mem)) IF (use_acc()) THEN CALL dbcsr_data_release(trs_stackbuf_1) CALL dbcsr_data_release(trs_stackbuf_2) DEALLOCATE (row_blk_sizes2enum, enum2row_blk_sizes) DEALLOCATE (col_blk_sizes2enum, enum2col_blk_sizes) END IF IF (ALLOCATED(right_norms)) THEN DEALLOCATE (right_norms) END IF IF (ALLOCATED(left_norms)) THEN DEALLOCATE (left_norms) END IF IF (ALLOCATED(row_max_epss)) THEN DEALLOCATE (row_max_epss) END IF ! CALL dbcsr_destroy_array(right_buffer_2) CALL dbcsr_destroy_array(left_buffer_2) DEALLOCATE (my_sizes) ! CALL dbcsr_data_clear_pointer(left_data_sp) CALL dbcsr_data_clear_pointer(left_data_rp) CALL dbcsr_data_clear_pointer(right_data_sp) CALL dbcsr_data_clear_pointer(right_data_rp) CALL dbcsr_data_release(left_data_sp) CALL dbcsr_data_release(left_data_rp) CALL dbcsr_data_release(right_data_sp) CALL dbcsr_data_release(right_data_rp) ! DEALLOCATE (left_data_rr, left_data_sr, left_index_rr, left_index_sr, & right_data_rr, right_data_sr, right_index_rr, right_index_sr) ! ! IF (debug_mod) THEN v_ki = 0 DO i = 1, SIZE(product_matrix%blk_p) v_ki = MAX(v_ki, ABS(product_matrix%blk_p(i))) END DO WRITE (*, *) routineN//" Actual final size", & LOG(REAL(dbcsr_data_get_size(product_matrix%data_area)))/LOG(10.0), & LOG(REAL(v_ki))/LOG(10.0) END IF ! flop = flop_total DEALLOCATE (left_buffer_2, right_buffer_2) DEALLOCATE (m_sizes, n_sizes) IF (ASSOCIATED(k_sizes)) DEALLOCATE (k_sizes) ! CALL timestop(handle) END SUBROUTINE multiply_cannon SUBROUTINE multiply_cannon_g2g(left_set, right_set, product_matrix, & retain_sparsity, & filter_eps, flop, keep_product_data) !! Multiplies two DBCSR matrices !! !! This function is expected to be called only if __DBCSR_ACC_G2G !! is enabled and the data type is FP64. !! !! If __DBCSR_ACC is enabled, norms are calculated on the GPU and !! MPI calls reference buffers on the GPU device. Input matrices !! are copied from host to device only once. For the right matrix, !! transpose kernel is also called only once and the transposed !! matrix is transferred over MPI to neighbors. !! !! If __DBCSR_ACC is not enabled, all calculations are performed on !! the CPU and MPI calls reference host buffers. TYPE(dbcsr_2d_array_type), POINTER :: left_set, right_set !! set of imaged left matrices !! set of imaged right matrices TYPE(dbcsr_type), INTENT(INOUT) :: product_matrix !! DBCSR product matrix LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity !! retain the sparsity of the existing product matrix; default is no REAL(kind=real_8), INTENT(in), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT) :: flop !! effective flop LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'multiply_cannon' INTEGER, PARAMETER :: idata = 1, ileft = 0, imeta = 2, & iright = 2 INTEGER :: data_type, data_type_byte, handle, handle1, handle2, handle3, i, ithread, & left_col_image, left_col_mult, left_col_nimages, left_dst_icol, left_dst_irow, & left_dst_p, left_dst_pcol, left_dst_prow, left_dst_vcol, left_dst_vrow, left_max_nblks, & left_max_nze, left_myfirstvcol, left_myfirstvrow, left_mypcol, left_myprow, left_npcols, & left_nprows, left_recv_icol, left_recv_irow, left_recv_p, left_recv_pcol, left_recv_prow, & left_recv_vcol, left_recv_vrow, left_row_image, left_row_mult, left_row_nimages, & left_send_icol, left_send_irow, left_send_p, left_send_pcol, left_send_prow INTEGER :: left_send_vcol, left_send_vrow, left_src_icol, left_src_irow, left_src_p, & left_src_pcol, left_src_prow, left_src_vcol, left_src_vrow, metronome, min_nimages, & mynode, nblkrows_used, nsteps_k, nthreads, numnodes, nvirt_k, & output_unit, right_col_image, right_col_mult, right_col_nimages, right_dst_icol, & right_dst_irow, right_dst_p, right_dst_pcol, right_dst_prow, right_dst_vcol, & right_dst_vrow, right_max_nblks, right_max_nze, right_myfirstvcol, right_myfirstvrow, & right_mypcol, right_myprow, right_npcols, right_nprows, right_recv_icol, right_recv_irow INTEGER :: right_recv_p, right_recv_pcol, right_recv_prow, right_recv_vcol, right_recv_vrow, & right_row_image, right_row_mult, right_row_nimages, right_send_icol, right_send_irow, & right_send_p, right_send_pcol, right_send_prow, right_send_vcol, right_send_vrow, & right_src_icol, right_src_irow, right_src_p, right_src_pcol, right_src_prow, & right_src_vcol, right_src_vrow, row, size_guess, size_guess_init, stat, threads_finished, & threads_finished_read, v_ki, v_ki_left, v_ki_right, max_nblks INTEGER :: left_numnodes, right_numnodes, left_mynode, right_mynode INTEGER :: msglen INTEGER(KIND=int_8) :: flop_single, flop_total, mem INTEGER, ALLOCATABLE, DIMENSION(:) :: row_counts, total_row_counts INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: left_sizes, my_sizes, right_sizes INTEGER, ALLOCATABLE, DIMENSION(:, :, :, :) :: all_sizes INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_sizes2enum, enum2col_blk_sizes, & enum2row_blk_sizes, m_sizes, n_sizes, & row_blk_sizes2enum, left_index_rp, left_index_sp, & right_index_rp, right_index_sp INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: k_sizes INTEGER, DIMENSION(:, :), POINTER, CONTIGUOUS :: left_pgrid, product_pgrid, right_pgrid INTEGER, SAVE :: mult_id = 0 LOGICAL :: keep_sparsity, list_indexing, & otf_filtering LOGICAL :: copy_left, copy_right REAL(kind=sp), ALLOCATABLE, DIMENSION(:) :: left_norms, right_norms, & row_max_epss REAL(kind=sp) :: filter_eps_sp TYPE(dbcsr_2d_array_type), POINTER :: left_buffer_2, left_buffer_calc, & left_buffer_comm, right_buffer_2, right_buffer_calc, right_buffer_comm TYPE(dbcsr_data_obj) :: left_data_rp, left_data_sp, & right_data_rp, right_data_sp TYPE(dbcsr_data_obj), POINTER :: trs_stackbuf_calc, & trs_stackbuf_comm TYPE(dbcsr_data_obj), TARGET :: trs_stackbuf_1, trs_stackbuf_2 TYPE(dbcsr_data_obj) :: normsbuf, offsetsbuf, nelemsbuf TYPE(dbcsr_mm_multrec_type_p), DIMENSION(:), ALLOCATABLE :: multrec TYPE(dbcsr_mp_obj) :: left_mp_obj, product_mp_obj, & right_mp_obj TYPE(mp_comm_type) :: grp, left_grp, right_grp, mp_group TYPE(mp_request_type), DIMENSION(:), ALLOCATABLE :: left_data_rr, left_data_sr, left_index_rr, & left_index_sr, right_data_rr, right_data_sr, right_index_rr, right_index_sr ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (trs_stackbuf_calc, trs_stackbuf_comm) NULLIFY (row_blk_sizes2enum, enum2row_blk_sizes) NULLIFY (col_blk_sizes2enum, enum2col_blk_sizes) NULLIFY (k_sizes) ! ALLOCATE (left_buffer_2, right_buffer_2) mult_id = mult_id + 1 IF (PRESENT(retain_sparsity)) THEN keep_sparsity = retain_sparsity ELSE keep_sparsity = .FALSE. END IF otf_filtering = PRESENT(filter_eps) !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (multrec, nthreads, product_matrix) !$OMP MASTER nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() IF (.NOT. ASSOCIATED(product_matrix%wms)) & DBCSR_ABORT("Work matrices do not exist") IF (SIZE(product_matrix%wms) .NE. nthreads) & DBCSR_ABORT("Work matrices not correctly sized.") ALLOCATE (multrec(0:nthreads - 1)) !$OMP END MASTER !$OMP END PARALLEL output_unit = default_output_unit flop_total = 0 ! Set up variables data_type = dbcsr_get_data_type(product_matrix) data_type_byte = dbcsr_datatype_sizeof(data_type) left_row_nimages = left_set%image_dist%i%row_decimation left_row_mult = left_set%image_dist%i%row_multiplicity left_col_nimages = left_set%image_dist%i%col_decimation left_col_mult = left_set%image_dist%i%col_multiplicity right_row_nimages = right_set%image_dist%i%row_decimation right_row_mult = right_set%image_dist%i%row_multiplicity right_col_nimages = right_set%image_dist%i%col_decimation right_col_mult = right_set%image_dist%i%col_multiplicity left_mp_obj = dbcsr_distribution_mp(left_set%image_dist%i%main) right_mp_obj = dbcsr_distribution_mp(right_set%image_dist%i%main) product_mp_obj = dbcsr_distribution_mp(product_matrix%dist) numnodes = dbcsr_mp_numnodes(product_mp_obj) mynode = dbcsr_mp_mynode(product_mp_obj) left_nprows = dbcsr_mp_nprows(left_mp_obj) left_npcols = dbcsr_mp_npcols(left_mp_obj) left_myprow = dbcsr_mp_myprow(left_mp_obj) left_mypcol = dbcsr_mp_mypcol(left_mp_obj) left_myfirstvrow = dbcsr_mp_myprow(left_mp_obj)*left_row_nimages left_myfirstvcol = dbcsr_mp_mypcol(left_mp_obj)*left_col_nimages right_nprows = dbcsr_mp_nprows(right_mp_obj) right_npcols = dbcsr_mp_npcols(right_mp_obj) right_myprow = dbcsr_mp_myprow(right_mp_obj) right_mypcol = dbcsr_mp_mypcol(right_mp_obj) right_myfirstvrow = dbcsr_mp_myprow(right_mp_obj)*right_row_nimages right_myfirstvcol = dbcsr_mp_mypcol(right_mp_obj)*right_col_nimages mp_group = dbcsr_mp_group(product_mp_obj) left_pgrid => dbcsr_mp_pgrid(left_mp_obj) right_pgrid => dbcsr_mp_pgrid(right_mp_obj) product_pgrid => dbcsr_mp_pgrid(product_mp_obj) CALL dbcsr_mp_grid_setup(product_mp_obj) CALL dbcsr_mp_grid_setup(left_mp_obj) CALL dbcsr_mp_grid_setup(right_mp_obj) ! ! Dummy checks ! left/right matching IF (left_col_nimages .NE. right_row_mult) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_mult .NE. right_row_nimages) & DBCSR_ABORT("Left/Right image mismatch") IF (left_col_nimages*left_npcols .NE. right_row_nimages*right_nprows) & DBCSR_ABORT("Left/Right total mismatch") ! product/left matching IF (left_row_mult*dbcsr_mp_nprows(product_mp_obj) .NE. left_row_nimages*left_nprows) & DBCSR_ABORT("Product/Left total mismatch") ! product/left matching IF (right_col_mult*dbcsr_mp_npcols(product_mp_obj) .NE. right_col_nimages*right_npcols) & DBCSR_ABORT("Product/Right total mismatch") ! Limitations IF (left_row_nimages .NE. 1) & DBCSR_ABORT("Product/Left matrix process grid mismatch") IF (left_row_mult .NE. 1) & DBCSR_ABORT("Product/Left matrix process grid mismatch") IF (right_col_nimages .NE. 1) & DBCSR_ABORT("Product/Right matrix process grid mismatch") IF (right_col_mult .NE. 1) & DBCSR_ABORT("Product/Right matrix process grid mismatch") dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, left_row_nimages*left_col_nimages) dbcsr_mpi_statistics%nimages = MAX(dbcsr_mpi_statistics%nimages, right_row_nimages*right_col_nimages) ! ! Exchange size data ALLOCATE (my_sizes(4, MAX(left_row_nimages, right_row_nimages), & MAX(left_col_nimages, right_col_nimages))) my_sizes(:, :, :) = 0 DO left_row_image = 1, left_row_nimages DO left_col_image = 1, left_col_nimages my_sizes(idata + ileft, left_row_image, left_col_image) & = dbcsr_data_get_size_referenced( & left_set%mats(left_row_image, left_col_image)%data_area) my_sizes(imeta + ileft, left_row_image, left_col_image) = & left_set%mats(left_row_image, left_col_image)%index & (dbcsr_slot_size) END DO END DO DO right_row_image = 1, right_row_nimages DO right_col_image = 1, right_col_nimages my_sizes(idata + iright, right_row_image, right_col_image) & = dbcsr_data_get_size_referenced( & right_set%mats(right_row_image, right_col_image)%data_area) my_sizes(imeta + iright, right_row_image, right_col_image) = & right_set%mats(right_row_image, right_col_image)%index & (dbcsr_slot_size) END DO END DO ALLOCATE (all_sizes(4, LBOUND(my_sizes, 2):UBOUND(my_sizes, 2), & LBOUND(my_sizes, 3):UBOUND(my_sizes, 3), 0:numnodes - 1)) CALL mp_allgather(my_sizes, all_sizes, mp_group) ! ! Count the maximum possible multiplies per row for on-the-fly ! filtering. per_row_eps: IF (.NOT. otf_filtering) THEN ! These arrays must be valid when passed to called subroutines. ALLOCATE (left_norms(0), right_norms(0), row_max_epss(0), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory") ELSE IF (careful_mod) THEN IF (left_set%mats(1, 1)%bcsc) & DBCSR_ABORT("Can not do on-the-fly filtering with CSC-indexed matrices.") END IF IF (dbcsr_has_local_row_index(left_set%mats(1, 1))) THEN nblkrows_used = dbcsr_nblkrows_local(left_set%mats(1, 1)) ELSE nblkrows_used = dbcsr_nblkrows_total(left_set%mats(1, 1)) END IF ALLOCATE (row_max_epss(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left epsilons") ALLOCATE (row_counts(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left row counts") ! The summation could be done prow-locally but it would ! complicate the pre-row eps calculation. ALLOCATE (total_row_counts(nblkrows_used), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left row counts") ! Each prow member matrix (npcols * row_images) counts the ! blocks present in each of its rows. total_row_counts(:) = 0 DO left_row_image = 1, left_row_nimages DO left_col_image = 1, left_col_nimages list_indexing = & left_set%mats(left_row_image, left_col_image)%list_indexing IF (careful_mod) THEN IF (list_indexing) THEN IF ((left_set%mats(left_row_image, left_col_image)%nblks)*3 .NE. & SIZE(left_set%mats(left_row_image, left_col_image)%coo_l)) & DBCSR_ABORT("Row count mismatch") ELSE IF (nblkrows_used + 1 .NE. SIZE(left_set%mats(left_row_image, left_col_image)%row_p)) & DBCSR_ABORT("Row count mismatch") END IF END IF IF (list_indexing) THEN CALL count_bins( & left_set%mats(left_row_image, left_col_image)%nblks, & left_set%mats(left_row_image, left_col_image)%coo_l(1::3), & nblkrows_used, row_counts) ELSE CALL dbcsr_count_row_index( & left_set%mats(left_row_image, left_col_image)%row_p, & row_counts, nblkrows_used) END IF total_row_counts(:) = total_row_counts(:) & + row_counts(:) END DO END DO ! The counted blocks are then summed up CALL mp_sum(total_row_counts, dbcsr_mp_my_row_group(product_mp_obj)) ! and used to determine the maximum per-block epsilon. filter_eps_sp = REAL(filter_eps, KIND=KIND(row_max_epss)) !$OMP PARALLEL DO DEFAULT (NONE) & !$OMP SHARED(nblkrows_used,row_max_epss,filter_eps_sp,& !$OMP total_row_counts) DO row = 1, nblkrows_used row_max_epss(row) & = (filter_eps_sp & /REAL(MAX(1, total_row_counts(row)), KIND=KIND(row_max_epss)))**2 END DO !$OMP END PARALLEL DO ! DEALLOCATE (row_counts) DEALLOCATE (total_row_counts) END IF per_row_eps ! ! The main transfer loop goes through the virtual rows/columns. ! The number of steps may be smaller if the grid dimension is very ! non-optimal (both left column images and right row images are > ! 1). min_nimages = MIN(left_col_nimages, right_row_nimages) nvirt_k = left_npcols*left_col_nimages nsteps_k = nvirt_k/min_nimages ! ! Translate the all_sizes to account for pre-distribution. This ! is just done to simplify lookups. ALLOCATE (left_sizes(2, 0:left_nprows*left_row_nimages - 1, 0:nvirt_k - 1)) left_sizes = -1 DO left_src_vcol = 0, left_col_nimages*left_npcols - 1 DO left_src_vrow = 0, left_row_nimages*left_nprows - 1 ! Calculate what was shifted. The left_src_v{row,col} are ! the "source" rows/columns; the left_dst are the shifted ! targets where the data was placed in make_images. CALL image_calculator(left_set%image_dist, & prow=left_dst_prow, pcol=left_dst_pcol, & rowi=left_dst_irow, coli=left_dst_icol, & myvprow=left_src_vrow, myvpcol=left_src_vcol, & shifting='l') left_dst_p = left_pgrid(left_dst_prow, left_dst_pcol) left_sizes(idata, left_src_vrow, left_src_vcol) = & all_sizes( & idata + ileft, left_dst_irow, left_dst_icol, left_dst_p) left_sizes(imeta, left_src_vrow, left_src_vcol) = & all_sizes( & imeta + ileft, left_dst_irow, left_dst_icol, left_dst_p) END DO END DO ! ALLOCATE (right_sizes(2, 0:nvirt_k - 1, 0:right_npcols*right_col_nimages - 1)) right_sizes = -1 DO right_src_vcol = 0, right_col_nimages*right_npcols - 1 DO right_src_vrow = 0, right_row_nimages*right_nprows - 1 ! Calculate what was shifted. The right_src_v{row,col} are ! the "source" rows/columns; the right_dst are the shifted ! targets where the data was placed in make_images. CALL image_calculator(right_set%image_dist, & prow=right_dst_prow, pcol=right_dst_pcol, & rowi=right_dst_irow, coli=right_dst_icol, & myvprow=right_src_vrow, myvpcol=right_src_vcol, & shifting='r') right_dst_p = right_pgrid(right_dst_prow, right_dst_pcol) right_sizes(idata, right_src_vrow, right_src_vcol) = & all_sizes( & idata + iright, right_dst_irow, right_dst_icol, right_dst_p) right_sizes(imeta, right_src_vrow, right_src_vcol) = & all_sizes( & imeta + iright, right_dst_irow, right_dst_icol, right_dst_p) END DO END DO ! ! Setup product work areas left_max_nze = MAXVAL(all_sizes(idata + ileft, :, :, :)) left_max_nblks = MAXVAL(all_sizes(imeta + ileft, :, :, :)) right_max_nze = MAXVAL(all_sizes(idata + iright, :, :, :)) right_max_nblks = MAXVAL(all_sizes(imeta + iright, :, :, :)) !! ! Evaluate sizes for workspaces IF (.NOT. keep_sparsity) THEN IF (use_acc()) THEN size_guess_init = product_matrix_size_guess(left_set%mats(1, 1), right_set%mats(1, 1), product_matrix, & left_max_nze, right_max_nze, & left_col_nimages, right_row_nimages, & nthreads) ELSE size_guess_init = 1 END IF END IF ithread = 0 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (i, size_guess, ithread) & !$OMP SHARED (product_matrix, left_max_nze, right_max_nze) & !$OMP SHARED (left_set, right_set, & !$OMP left_col_nimages, right_row_nimages) & !$OMP SHARED (nthreads, keep_sparsity, mynode, size_guess_init) ! !$ ithread = OMP_GET_THREAD_NUM() ! The work arrays have to be setup (actually, not quite sure). i = ithread + 1 size_guess = product_matrix%wms(i)%datasize ! Should be minimal IF (.NOT. keep_sparsity) THEN size_guess = MAX(size_guess, size_guess_init) END IF CALL dbcsr_data_ensure_size(product_matrix%wms(i)%data_area, & size_guess) CALL dbcsr_data_set_size_referenced(product_matrix%wms(i)%data_area, & product_matrix%wms(i)%datasize) ! XXXXXXX a quick fix right now, allocation with size 1 might actually not be needed at all, ! but something expects this to be associated CALL ensure_array_size(product_matrix%wms(i)%row_i, ub=1) CALL ensure_array_size(product_matrix%wms(i)%col_i, ub=1) CALL ensure_array_size(product_matrix%wms(i)%blk_p, ub=1) !$OMP END PARALLEL ! update capacity of memory-pools, +1 for the dense case IF (ASSOCIATED(memtype_abpanel_1%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_1%pool, & capacity=left_row_mult*left_col_nimages + right_row_nimages*right_col_mult + 1) IF (ASSOCIATED(memtype_abpanel_2%pool)) & CALL dbcsr_mempool_limit_capacity(memtype_abpanel_2%pool, & capacity=left_row_mult*left_col_nimages + right_row_nimages*right_col_mult + 1) IF (use_acc()) THEN ! enumerate the blocksizes to keep the following 2D-arrays small. CALL enumerate_blk_sizes(right_set%mats(1, 1)%row_blk_size%low%data, & dbcsr_max_row_size(right_set%mats(1, 1)), & row_blk_sizes2enum, enum2row_blk_sizes) CALL enumerate_blk_sizes(right_set%mats(1, 1)%col_blk_size%low%data, & dbcsr_max_col_size(right_set%mats(1, 1)), & col_blk_sizes2enum, enum2col_blk_sizes) END IF ! Save col and row communicators IF (dbcsr_mp_has_subgroups(right_mp_obj)) THEN right_grp = dbcsr_mp_my_col_group(right_mp_obj) ELSE right_grp = dbcsr_mp_group(right_mp_obj) END IF IF (dbcsr_mp_has_subgroups(left_mp_obj)) THEN left_grp = dbcsr_mp_my_row_group(left_mp_obj) ELSE left_grp = dbcsr_mp_group(left_mp_obj) END IF CALL mp_environ(left_numnodes, left_mynode, left_grp) CALL mp_environ(right_numnodes, right_mynode, right_grp) ! ! Setup the left buffer matrices ! CALL buffer_matrices_ensure_size(left_set, index_size=left_max_nblks, & data_size=left_max_nze) CALL setup_buffer_matrices(left_buffer_2, left_row_mult, left_col_nimages, & left_set%mats(1, 1), index_size=left_max_nblks, & data_size=left_max_nze) IF (otf_filtering) THEN ALLOCATE (left_norms(left_max_nblks), stat=stat) IF (stat .NE. 0) & DBCSR_ABORT("Could not allocate memory for left norms") IF (stat .NE. 0) otf_filtering = .FALSE. END IF left_buffer_calc => left_set left_buffer_comm => left_buffer_2 ALLOCATE (left_data_sr(left_col_nimages)) ALLOCATE (left_index_sr(left_col_nimages)) ALLOCATE (left_data_rr(left_col_nimages)) ALLOCATE (left_index_rr(left_col_nimages)) left_data_sr = mp_request_null left_data_rr = mp_request_null left_index_sr = mp_request_null left_index_rr = mp_request_null ! Setup buffers for right matrix CALL buffer_matrices_ensure_size(right_set, index_size=right_max_nblks, & data_size=right_max_nze) CALL setup_buffer_matrices(right_buffer_2, right_row_nimages, right_col_mult, & right_set%mats(1, 1), index_size=right_max_nblks, data_size=right_max_nze) IF (otf_filtering) THEN ALLOCATE (right_norms(right_max_nblks), stat=stat) IF (stat .NE. 0) & DBCSR_WARN("Could not allocate memory for right norms") IF (stat .NE. 0) otf_filtering = .FALSE. END IF IF (use_acc() .and. otf_filtering) THEN max_nblks = MAX(left_max_nblks, right_max_nblks) CALL dbcsr_data_init(normsbuf) CALL dbcsr_data_new(normsbuf, data_type=dbcsr_type_real_4, & data_size=max_nblks, memory_type=memtype_normsbuf) CALL dbcsr_data_init(offsetsbuf) CALL dbcsr_data_new(offsetsbuf, data_type=dbcsr_type_int_4, & data_size=max_nblks, memory_type=memtype_offsetsbuf) CALL dbcsr_data_init(nelemsbuf) CALL dbcsr_data_new(nelemsbuf, data_type=dbcsr_type_int_4, & data_size=max_nblks, memory_type=memtype_nelemsbuf) END IF right_buffer_calc => right_set right_buffer_comm => right_buffer_2 ALLOCATE (right_data_sr(right_row_nimages)) ALLOCATE (right_index_sr(right_row_nimages)) ALLOCATE (right_data_rr(right_row_nimages)) ALLOCATE (right_index_rr(right_row_nimages)) right_data_sr = mp_request_null right_data_rr = mp_request_null right_index_sr = mp_request_null right_index_rr = mp_request_null ! ALLOCATE (m_sizes(dbcsr_nblkrows_local(product_matrix))) CALL local_filter(array_data(product_matrix%row_blk_size), array_size(product_matrix%local_rows), & array_data(product_matrix%local_rows), m_sizes) ALLOCATE (n_sizes(dbcsr_nblkcols_local(product_matrix))) CALL local_filter(array_data(product_matrix%col_blk_size), array_size(product_matrix%local_cols), & array_data(product_matrix%local_cols), n_sizes) ! !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP SHARED (left_buffer_comm, right_buffer_comm, product_matrix,& !$OMP keep_sparsity, filter_eps, row_max_epss, multrec, nthreads, & !$OMP right_data_sr, right_data_rr, left_data_sr, left_data_rr,& !$OMP right_index_sr, right_index_rr, left_index_sr, left_index_rr,& !$OMP m_sizes, n_sizes, keep_product_data), & !$OMP PRIVATE(ithread) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() ALLOCATE (multrec(ithread)%p) CALL dbcsr_mm_multrec_init(multrec(ithread)%p, & product=product_matrix, & keep_sparsity=keep_sparsity, & eps=filter_eps, & row_max_epss=row_max_epss, & block_estimate=MAX(product_matrix%nblks, & left_buffer_comm%mats(1, 1)%nblks, & right_buffer_comm%mats(1, 1)%nblks)/nthreads, & right_row_blk_size=array_data(right_buffer_comm%mats(1, 1)%row_blk_size), & m_sizes=m_sizes, n_sizes=n_sizes, & keep_product_data=keep_product_data) !$OMP END PARALLEL ! ! Setup indexing CALL setup_rec_index_2d(left_set, left_row_nimages, left_col_nimages) CALL setup_rec_index_2d(right_set, right_row_nimages, right_col_nimages) ! ! Setup the send/receive data pointers CALL dbcsr_data_init(left_data_sp) CALL dbcsr_data_init(left_data_rp) CALL dbcsr_data_init(right_data_sp) CALL dbcsr_data_init(right_data_rp) CALL dbcsr_data_new(left_data_sp, data_type) CALL dbcsr_data_new(left_data_rp, data_type) CALL dbcsr_data_new(right_data_sp, data_type) CALL dbcsr_data_new(right_data_rp, data_type) ! Setup transpose stackbuffers IF (use_acc()) THEN CALL dbcsr_data_init(trs_stackbuf_1) CALL dbcsr_data_init(trs_stackbuf_2) CALL dbcsr_data_new(trs_stackbuf_1, data_type=dbcsr_type_int_4, & data_size=2*right_max_nblks, memory_type=memtype_trsbuffer_1) CALL dbcsr_data_new(trs_stackbuf_2, data_type=dbcsr_type_int_4, & data_size=2*right_max_nblks, memory_type=memtype_trsbuffer_2) trs_stackbuf_calc => trs_stackbuf_1 trs_stackbuf_comm => trs_stackbuf_2 END IF ! ! Reset indices for virtual images v_ki_right = 0 v_ki_left = 0 ! ! Here is the main loop. ! ! In the first loop iteration, the data is fetched from the ! sources. In the remaining iterations, the data are exchanged ! among neighbors. In the last loop only calculations take place. ! CALL timeset(routineN//"_loop", handle1) copy_left = .true. copy_right = .true. ! grouped_k_index: DO metronome = 0, nvirt_k - 1 ! Wait for right matrix transfer completion. Wait in all but ! the first loop iteration. CALL timeset(routineN//"_metrocomm1", handle2) wait_right: IF (v_ki_right .EQ. right_row_nimages) THEN ! Reset index v_ki_right = 0 IF (debug_mod) WRITE (*, '(1X,A)') routineN//" waiting for right" ! CALL mp_waitall(right_data_sr) CALL mp_waitall(right_data_rr) CALL mp_waitall(right_index_sr) CALL mp_waitall(right_index_rr) ! ! Repoint indices of right matrices DO v_ki = 0, right_row_nimages - 1 CALL dbcsr_repoint_index(right_buffer_calc%mats(v_ki + 1, 1)) right_buffer_calc%mats(v_ki + 1, 1)%valid = .TRUE. END DO END IF wait_right CALL timestop(handle2) ! ! Wait for left matrix transfer completion. Wait in all but ! the first loop iteration. CALL timeset(routineN//"_metrocomm3", handle2) wait_left: IF (v_ki_left .EQ. left_col_nimages) THEN ! Reset index v_ki_left = 0 IF (debug_mod) WRITE (*, '(1X,A)') routineN//" waiting for left" CALL mp_waitall(left_data_sr) CALL mp_waitall(left_data_rr) CALL mp_waitall(left_index_sr) CALL mp_waitall(left_index_rr) ! ! Repoint indices of left matrices DO v_ki = 0, left_col_nimages - 1 CALL dbcsr_repoint_index(left_buffer_calc%mats(1, v_ki + 1)) left_buffer_calc%mats(1, v_ki + 1)%valid = .TRUE. END DO END IF wait_left CALL timestop(handle2) v_ki_left = v_ki_left + 1 v_ki_right = v_ki_right + 1 IF (debug_mod) THEN CALL dbcsr_print(left_buffer_calc%mats(1, v_ki_left), nodata=.TRUE.) CALL dbcsr_print(right_buffer_calc%mats(v_ki_right, 1), nodata=.TRUE.) END IF ! ! from here the code for dbcsr_mm_driver_inner_init was taken ! IF (.FALSE.) WRITE (*, *) routineN//" TICK", metronome ! Since the right matrix is shifted vertically, the ! received data always has different notions of "local ! rows". Thus the local_rows and global_rows must be ! recalculated. CALL dbcsr_reset_vlocals(right_buffer_calc%mats(v_ki_right, 1), & right_set%image_dist) CALL dbcsr_reset_vlocals(left_buffer_calc%mats(1, v_ki_left), & left_set%image_dist) ! CALL ensure_array_size(k_sizes, ub=array_size(right_buffer_calc%mats(v_ki_right, 1)%local_rows)) CALL local_filter(array_data(right_buffer_calc%mats(v_ki_right, 1)%row_blk_size), & array_size(right_buffer_calc%mats(v_ki_right, 1)%local_rows), & array_data(right_buffer_calc%mats(v_ki_right, 1)%local_rows), & k_sizes) ! ! Transfer left and right buffers from host to GPU memory IF (use_acc()) THEN IF (copy_left) THEN ! copy left buffer images to device DO v_ki = 1, left_col_nimages CALL dbcsr_data_host2dev(left_buffer_calc%mats(1, v_ki)%data_area) CALL timeset(routineN//"_sync_h2d", handle2) CALL acc_stream_synchronize(left_buffer_calc%mats(1, v_ki)%data_area%d%memory_type%acc_stream) CALL timestop(handle2) END DO copy_left = .false. END IF ! calculate norms for matrices in left buffer IF (otf_filtering) THEN left_norms(:) = huge_norm CALL acc_calculate_norms(left_buffer_calc%mats(1, v_ki_left), & left_norms, normsbuf, offsetsbuf, nelemsbuf, m_sizes, k_sizes) END IF IF (copy_right) THEN ! copy right buffer images to device DO v_ki = 1, right_row_nimages CALL dbcsr_data_host2dev(right_buffer_calc%mats(v_ki, 1)%data_area) CALL timeset(routineN//"_sync_h2d", handle2) CALL acc_stream_synchronize(right_buffer_calc%mats(v_ki, 1)%data_area%d%memory_type%acc_stream) CALL timestop(handle2) ! now transpose right buffer image CALL acc_transpose_blocks(right_buffer_calc%mats(v_ki, 1), trs_stackbuf_calc, & k_sizes, n_sizes, & row_blk_sizes2enum, enum2row_blk_sizes, & col_blk_sizes2enum, enum2col_blk_sizes) END DO ! Wait for transpose to complete before proceeding CALL timeset(routineN//"_sync_h2d", handle2) CALL acc_stream_synchronize(trs_stackbuf_calc%d%memory_type%acc_stream) CALL timestop(handle2) copy_right = .false. END IF ! calculate norms for matrices in right buffer IF (otf_filtering) THEN right_norms(:) = huge_norm CALL acc_calculate_norms(right_buffer_calc%mats(v_ki_right, 1), & right_norms, normsbuf, offsetsbuf, nelemsbuf, k_sizes, n_sizes) END IF END IF ! ! Right matrix transfer. Transfer in all but the last loop ! iteration. xfer_right: IF (v_ki_right .EQ. 1 .AND. metronome + right_row_nimages .LT. nvirt_k) THEN DO v_ki = 0, right_row_nimages - 1 ! Calculate the process to send to. It's the virtual ! process row -min_nimages up (i.e., smaller row number) ! from me. CALL image_calculator(right_set%image_dist, & prow=right_send_prow, rowi=right_send_irow, & ! output pcol=right_send_pcol, coli=right_send_icol, & ! output vprow=right_send_vrow, vpcol=right_send_vcol, & ! output ! myvprow goes through all of my (process row) images myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! nothing happens in the columns vprow_shift=-right_row_nimages, & shifting='0') ! Calculate which data I send. CALL image_calculator(right_set%image_dist, & prow=right_dst_prow, rowi=right_dst_irow, & pcol=right_dst_pcol, coli=right_dst_icol, & vprow=right_dst_vrow, vpcol=right_dst_vcol, & ! myvprows goes through all of my (process row) images myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! nothing happens in the columns vprow_shift=metronome, & ! This is with relative shifting. shifting='R') right_dst_p = right_pgrid(right_dst_prow, right_dst_pcol) CALL dbcsr_data_set_pointer( & area=right_data_sp, & rsize=right_sizes(idata, right_dst_vrow, right_dst_vcol), & csize=1, & pointee=right_buffer_calc%mats(v_ki + 1, 1)%data_area) right_index_sp => right_buffer_calc%mats( & v_ki + 1, 1 & )%index(1: & right_sizes(imeta, right_dst_vrow, right_dst_vcol)) ! ! Calculate the process to receive from CALL image_calculator(right_set%image_dist, & prow=right_recv_prow, rowi=right_recv_irow, & pcol=right_recv_pcol, coli=right_recv_icol, & vprow=right_recv_vrow, vpcol=right_recv_vcol, & myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & vprow_shift=+right_row_nimages, & ! just the opposite as "send to" shifting='0') ! Calculate which data I receive CALL image_calculator(right_set%image_dist, & prow=right_src_prow, rowi=right_src_irow, & pcol=right_src_pcol, coli=right_src_icol, & vprow=right_src_vrow, vpcol=right_src_vcol, & myvprow=v_ki + right_myfirstvrow, & myvpcol=right_myfirstvcol, & ! receive window moves with the metronome vprow_shift=metronome + right_row_nimages, & shifting='R') ! IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_right", handle3) CALL acc_event_synchronize(right_buffer_comm%mats(v_ki + 1, 1)%data_area%d%acc_ready) CALL timestop(handle3) END IF right_src_p = right_pgrid(right_src_prow, right_src_pcol) CALL dbcsr_data_set_pointer( & area=right_data_rp, & rsize=right_sizes(idata, right_src_vrow, right_src_vcol), & csize=1, & pointee=right_buffer_comm%mats(v_ki + 1, 1)%data_area) right_index_rp => right_buffer_comm%mats( & v_ki + 1, 1 & )%index(1: & right_sizes(imeta, right_src_vrow, right_src_vcol)) ! right_send_p = right_pgrid(right_send_prow, right_send_pcol) right_recv_p = right_pgrid(right_recv_prow, right_recv_pcol) ! These are column-communicator relative IF (dbcsr_mp_has_subgroups(right_mp_obj)) THEN right_send_p = right_send_prow right_recv_p = right_recv_prow grp = dbcsr_mp_my_col_group(right_mp_obj) ELSE grp = dbcsr_mp_group(right_mp_obj) END IF ! CALL timeset(routineN//"_metrocomm2", handle2) IF (.not. use_acc()) THEN CALL dbcsr_irecv_any(right_data_rp, right_recv_p, & grp, right_data_rr(v_ki + 1), tag=right_src_vrow) ELSE msglen = right_sizes(idata, right_src_vrow, right_src_vcol) #if defined (__DBCSR_ACC) CALL C_F_POINTER(acc_devmem_cptr(right_buffer_comm%mats( & v_ki + 1, 1)%data_area%d%acc_devmem), & right_data_rp%d%r_dp, (/msglen/)) #endif CALL mp_irecv(right_data_rp%d%r_dp, & right_recv_p, grp, & right_data_rr(v_ki + 1), tag=right_src_vrow) END IF CALL mp_irecv(right_index_rp, right_recv_p, & grp, right_index_rr(v_ki + 1), tag=right_src_vrow) IF (.not. use_acc()) THEN CALL dbcsr_isend_any(right_data_sp, right_send_p, & grp, right_data_sr(v_ki + 1), tag=right_dst_vrow) ELSE msglen = right_sizes(idata, right_dst_vrow, right_dst_vcol) #if defined (__DBCSR_ACC) CALL C_F_POINTER(acc_devmem_cptr(right_buffer_calc%mats( & v_ki + 1, 1)%data_area%d%acc_devmem), & right_data_sp%d%r_dp, (/msglen/)) #endif CALL mp_isend(right_data_sp%d%r_dp, & right_send_p, grp, & right_data_sr(v_ki + 1), tag=right_dst_vrow) END IF CALL mp_isend(right_index_sp, right_send_p, & grp, right_index_sr(v_ki + 1), tag=right_dst_vrow) dbcsr_mpi_statistics%nexchanged = dbcsr_mpi_statistics%nexchanged + 1 CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(1, :), & dbcsr_data_get_size(right_data_rp), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 1)) CALL timestop(handle2) END DO END IF xfer_right ! ! Left matrix transfer. Transfer in all but the last processor images. xfer_left: IF (v_ki_left .EQ. 1 .AND. metronome + left_col_nimages .LT. nvirt_k) THEN DO v_ki = 0, left_col_nimages - 1 ! Calculate the process to send to. CALL image_calculator(left_set%image_dist, & prow=left_send_prow, rowi=left_send_irow, & ! output pcol=left_send_pcol, coli=left_send_icol, & ! output vprow=left_send_vrow, vpcol=left_send_vcol, & ! output myvprow=left_myfirstvrow, & ! nothing happens in the rows ! go through all my column images myvpcol=v_ki + left_myfirstvcol, & ! send to process left_col_nimages left in the grid vpcol_shift=-left_col_nimages, & shifting='0') ! Calculate which data I send. CALL image_calculator(left_set%image_dist, & prow=left_dst_prow, rowi=left_dst_irow, & pcol=left_dst_pcol, coli=left_dst_icol, & vprow=left_dst_vrow, vpcol=left_dst_vcol, & myvprow=left_myfirstvrow, & ! go through all my column images myvpcol=v_ki + left_myfirstvcol, & vpcol_shift=metronome, & ! This is with relative shifting. shifting='L') ! left_dst_p = left_pgrid(left_dst_prow, left_dst_pcol) CALL dbcsr_data_set_pointer( & area=left_data_sp, & rsize=left_sizes(idata, left_dst_vrow, left_dst_vcol), & csize=1, & pointee=left_buffer_calc%mats(1, v_ki + 1)%data_area) left_index_sp => left_buffer_calc%mats( & 1, v_ki + 1 & )%index(1: & left_sizes(imeta, left_dst_vrow, left_dst_vcol)) ! ! Calculate the process to receive from CALL image_calculator(left_set%image_dist, & prow=left_recv_prow, rowi=left_recv_irow, & pcol=left_recv_pcol, coli=left_recv_icol, & vprow=left_recv_vrow, vpcol=left_recv_vcol, & myvprow=left_myfirstvrow, & myvpcol=v_ki + left_myfirstvcol, & vpcol_shift=+left_col_nimages, & ! just the opposite as "send to" shifting='0') ! Calculate which data I receive CALL image_calculator(left_set%image_dist, & prow=left_src_prow, rowi=left_src_irow, & pcol=left_src_pcol, coli=left_src_icol, & vprow=left_src_vrow, vpcol=left_src_vcol, & myvprow=left_myfirstvrow, & myvpcol=v_ki + left_myfirstvcol, & ! receive window moves with the metronome vpcol_shift=metronome + left_col_nimages, & shifting='L') ! IF (use_acc()) THEN CALL timeset(routineN//"_acc_sync_left", handle3) CALL acc_event_synchronize(left_buffer_comm%mats(1, v_ki + 1)%data_area%d%acc_ready) CALL timestop(handle3) END IF left_src_p = left_pgrid(left_src_prow, left_src_pcol) CALL dbcsr_data_set_pointer( & area=left_data_rp, & rsize=left_sizes(idata, left_src_vrow, left_src_vcol), & csize=1, & pointee=left_buffer_comm%mats(1, v_ki + 1)%data_area) left_index_rp => left_buffer_comm%mats( & 1, v_ki + 1 & )%index(1: & left_sizes(imeta, left_src_vrow, left_src_vcol)) ! left_send_p = left_pgrid(left_send_prow, left_send_pcol) left_recv_p = left_pgrid(left_recv_prow, left_recv_pcol) ! These are column-communicator relative IF (dbcsr_mp_has_subgroups(left_mp_obj)) THEN left_send_p = left_send_pcol left_recv_p = left_recv_pcol grp = dbcsr_mp_my_row_group(left_mp_obj) ELSE grp = dbcsr_mp_group(left_mp_obj) END IF ! CALL timeset(routineN//"_metrocomm4", handle2) IF (.not. use_acc()) THEN CALL dbcsr_irecv_any(left_data_rp, left_recv_p, & grp, left_data_rr(v_ki + 1), tag=left_src_vcol) ELSE msglen = left_sizes(idata, left_src_vrow, left_src_vcol) #if defined (__DBCSR_ACC) CALL C_F_POINTER(acc_devmem_cptr(left_buffer_comm%mats( & 1, v_ki + 1)%data_area%d%acc_devmem), & left_data_rp%d%r_dp, (/msglen/)) #endif CALL mp_irecv(left_data_rp%d%r_dp, & left_recv_p, grp, & left_data_rr(v_ki + 1), tag=left_src_vcol) END IF CALL mp_irecv(left_index_rp, left_recv_p, & grp, left_index_rr(v_ki + 1), tag=left_src_vcol) IF (.not. use_acc()) THEN CALL dbcsr_isend_any(left_data_sp, left_send_p, & grp, left_data_sr(v_ki + 1), tag=left_dst_vcol) ELSE msglen = left_sizes(idata, left_dst_vrow, left_dst_vcol) #if defined (__DBCSR_ACC) CALL C_F_POINTER(acc_devmem_cptr(left_buffer_calc%mats( & 1, v_ki + 1)%data_area%d%acc_devmem), & left_data_sp%d%r_dp, (/msglen/)) #endif CALL mp_isend(left_data_sp%d%r_dp, & left_send_p, grp, & left_data_sr(v_ki + 1), tag=left_dst_vcol) END IF CALL mp_isend(left_index_sp, left_send_p, & grp, left_index_sr(v_ki + 1), tag=left_dst_vcol) dbcsr_mpi_statistics%nexchanged = dbcsr_mpi_statistics%nexchanged + 1 CALL count_mpi_statistics(dbcsr_mpi_statistics%data_size(2, :), & dbcsr_data_get_size(left_data_rp), & data_type_byte, & dbcsr_mpi_statistics%data_size_breakdown(:, :, 2)) CALL timestop(handle2) END DO END IF xfer_left ! Do multiplication ! If no GPU backend, calculate norms on the CPU IF (otf_filtering .and. .not. use_acc()) THEN left_norms(:) = huge_norm right_norms(:) = huge_norm CALL calculate_norms(right_buffer_calc%mats(v_ki_right, 1), & right_norms, k_sizes, n_sizes) CALL calculate_norms(left_buffer_calc%mats(1, v_ki_left), & left_norms, m_sizes, k_sizes) END IF ! flop_single = 0 threads_finished = 0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP SHARED (left_buffer_calc, right_buffer_calc, & !$OMP v_ki_left, v_ki_right, handle2, handle3, & !$OMP product_matrix, multrec,& !$OMP filter_eps, right_norms, left_norms, row_max_epss, & !$OMP keep_sparsity,threads_finished, & !$OMP right_data_sr, right_data_rr, right_index_sr, right_index_rr, & !$OMP left_data_sr, left_data_rr, left_index_sr, left_index_rr, & !$OMP dbcsr_cfg, k_sizes, nvirt_k, metronome) & !$OMP PRIVATE (ithread,nthreads,threads_finished_read) & !$OMP REDUCTION (+: flop_single) ithread = 0; nthreads = 1 !$ ithread = omp_get_thread_num(); nthreads = omp_get_num_threads() CALL timeset(routineN//"_multrec", handle2) CALL dbcsr_mm_multrec_multiply(multrec(ithread)%p, & left=left_buffer_calc%mats(1, v_ki_left), & right=right_buffer_calc%mats(v_ki_right, 1), & flop=flop_single, & a_norms=left_norms, b_norms=right_norms, & k_sizes=k_sizes) IF (metronome == nvirt_k - 1) THEN CALL timeset(routineN//"_multrec_finalize", handle3) CALL dbcsr_mm_multrec_finalize(multrec(ithread)%p) DEALLOCATE (multrec(ithread)%p) CALL timestop(handle3) END IF !$OMP ATOMIC threads_finished = threads_finished + 1 IF (dbcsr_cfg%use_comm_thread%val .AND. (ithread .EQ. 0)) THEN DO ! requires OMP 3.1 (e.g. gcc >=4.7), for correctness, otherwise we keep fingers crossed #if defined _OPENMP && _OPENMP >= 200711 !$OMP ATOMIC READ #endif threads_finished_read = threads_finished IF (threads_finished_read .EQ. nthreads) EXIT ! Using MPI_Testany to trigger forward progress in MPI CALL mp_testany(right_data_sr) CALL mp_testany(right_data_rr) CALL mp_testany(left_data_sr) CALL mp_testany(left_data_rr) CALL mp_testany(right_index_sr) CALL mp_testany(right_index_rr) CALL mp_testany(left_index_sr) CALL mp_testany(left_index_rr) END DO END IF !$OMP BARRIER CALL timestop(handle2) !$OMP END PARALLEL flop_total = flop_total + flop_single ! ! Move to the next images IF (v_ki_left .EQ. left_col_nimages) THEN CALL dbcsr_switch(left_buffer_calc, left_buffer_comm) END IF IF (v_ki_right .EQ. right_row_nimages) THEN CALL dbcsr_switch(right_buffer_calc, right_buffer_comm) CALL dbcsr_switch(trs_stackbuf_calc, trs_stackbuf_comm) END IF END DO grouped_k_index CALL timestop(handle1) CALL m_memory(mem) max_memory = MAX(max_memory, REAL(mem)) IF (use_acc()) THEN CALL dbcsr_data_release(trs_stackbuf_1) CALL dbcsr_data_release(trs_stackbuf_2) DEALLOCATE (row_blk_sizes2enum, enum2row_blk_sizes) DEALLOCATE (col_blk_sizes2enum, enum2col_blk_sizes) IF (otf_filtering) THEN CALL dbcsr_data_release(normsbuf) CALL dbcsr_data_release(offsetsbuf) CALL dbcsr_data_release(nelemsbuf) END IF END IF IF (ALLOCATED(right_norms)) THEN DEALLOCATE (right_norms) END IF IF (ALLOCATED(left_norms)) THEN DEALLOCATE (left_norms) END IF IF (ALLOCATED(row_max_epss)) THEN DEALLOCATE (row_max_epss) END IF ! CALL dbcsr_destroy_array(right_buffer_2) CALL dbcsr_destroy_array(left_buffer_2) DEALLOCATE (my_sizes) ! CALL dbcsr_data_clear_pointer(left_data_sp) CALL dbcsr_data_clear_pointer(left_data_rp) CALL dbcsr_data_clear_pointer(right_data_sp) CALL dbcsr_data_clear_pointer(right_data_rp) CALL dbcsr_data_release(left_data_sp) CALL dbcsr_data_release(left_data_rp) CALL dbcsr_data_release(right_data_sp) CALL dbcsr_data_release(right_data_rp) ! DEALLOCATE (left_data_rr, left_data_sr, left_index_rr, left_index_sr, & right_data_rr, right_data_sr, right_index_rr, right_index_sr) ! ! IF (debug_mod) THEN v_ki = 0 DO i = 1, SIZE(product_matrix%blk_p) v_ki = MAX(v_ki, ABS(product_matrix%blk_p(i))) END DO WRITE (*, *) routineN//" Actual final size", & LOG(REAL(dbcsr_data_get_size(product_matrix%data_area)))/LOG(10.0), & LOG(REAL(v_ki))/LOG(10.0) END IF ! flop = flop_total DEALLOCATE (left_buffer_2, right_buffer_2) DEALLOCATE (m_sizes, n_sizes) IF (ASSOCIATED(k_sizes)) DEALLOCATE (k_sizes) ! CALL timestop(handle) END SUBROUTINE multiply_cannon_g2g SUBROUTINE setup_buffer_matrices(buffer_set, buff_nrows, buff_ncols, & source_matrix, index_size, data_size) TYPE(dbcsr_2d_array_type), INTENT(OUT) :: buffer_set INTEGER, INTENT(IN) :: buff_nrows, buff_ncols TYPE(dbcsr_type), INTENT(IN) :: source_matrix INTEGER, INTENT(IN) :: index_size INTEGER, INTENT(IN), OPTIONAL :: data_size CHARACTER(len=*), PARAMETER :: routineN = 'setup_buffer_matrices' INTEGER :: col_image, handle, row_image ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) CALL dbcsr_image_dist_init(buffer_set%image_dist) ALLOCATE (buffer_set%mats(buff_nrows, buff_ncols)) DO row_image = 1, buff_nrows DO col_image = 1, buff_ncols CALL setup_buffer_matrix(buffer_set%mats(row_image, col_image), & source_matrix, index_size, data_size=data_size, & data_memory_type=memtype_abpanel_2) END DO END DO IF (source_matrix%local_indexing .AND. careful_mod) THEN IF (.NOT. array_exists(source_matrix%local_rows)) & DBCSR_ABORT("Local rows should exist.") IF (.NOT. array_exists(source_matrix%global_rows)) & DBCSR_ABORT("Global rows should exist.") ! IF (.NOT. array_exists(source_matrix%local_cols)) & DBCSR_ABORT("Local cols should exist.") IF (.NOT. array_exists(source_matrix%global_cols)) & DBCSR_ABORT("Global cols should exist.") END IF CALL timestop(handle) END SUBROUTINE setup_buffer_matrices SUBROUTINE buffer_matrices_ensure_size(buffer_set, index_size, data_size) !! Enlarge left_set and right_set to hold any a/b-panel. !! left_set and right_set are created by make_images to hold the a/b-panels !! used for the initial cannon-tick. This routine ensures that these buffers !! can hold any a/b-panel occurring during a matrix multiply and makes them !! therefore suitable as buffers for the entire cannon algorithm. !! This saves memory since no separate buffers for the first cannon-tick !! have to be allocated. TYPE(dbcsr_2d_array_type), INTENT(INOUT) :: buffer_set INTEGER, INTENT(IN) :: index_size, data_size CHARACTER(len=*), PARAMETER :: routineN = 'buffer_matrices_ensure_size' INTEGER :: col_image, handle, row_image ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) DO row_image = 1, SIZE(buffer_set%mats, 1) DO col_image = 1, SIZE(buffer_set%mats, 2) CALL dbcsr_data_ensure_size(buffer_set%mats(row_image, col_image)%data_area, & data_size) CALL ensure_array_size(buffer_set%mats(row_image, col_image)%index, & ub=index_size, & memory_type=dbcsr_get_index_memory_type(buffer_set%mats(row_image, col_image))) CALL dbcsr_repoint_index(buffer_set%mats(row_image, col_image)) END DO END DO CALL timestop(handle) END SUBROUTINE buffer_matrices_ensure_size SUBROUTINE setup_rec_index_2d(matrix_set, n_rows, n_cols) TYPE(dbcsr_2d_array_type), INTENT(INOUT) :: matrix_set INTEGER, INTENT(IN) :: n_rows, n_cols CHARACTER(len=*), PARAMETER :: routineN = 'setup_rec_index_2d' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, i_col, i_row, t_f, t_l, t_size !$ INTEGER :: ithread LOGICAL :: thread_redist ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) DO i_row = 1, n_rows DO i_col = 1, n_cols IF (.FALSE.) & CALL dbcsr_reset_vlocals(matrix_set%mats(i_row, i_col), & matrix_set%image_dist) IF (dbg) THEN WRITE (*, *) routineN//" m, n, size", & SIZE(matrix_set%mats(i_row, i_col)%coo_l), & dbcsr_nblkrows_local(matrix_set%mats(i_row, i_col)), & dbcsr_nblkcols_local(matrix_set%mats(i_row, i_col)) WRITE (*, '(3(1X,I7))') matrix_set%mats(i_row, i_col)%coo_l END IF IF (careful_mod) THEN IF (SIZE(matrix_set%mats(i_row, i_col)%coo_l) .NE. matrix_set%mats(i_row, i_col)%nblks*3) & DBCSR_ABORT("Block count mismatch.") END IF thread_redist = ASSOCIATED(matrix_set%mats(i_row, i_col)%thr_c) t_size = SIZE(matrix_set%mats(i_row, i_col)%coo_l)/3 t_f = 1 t_l = t_size !$OMP PARALLEL IF (thread_redist) DEFAULT (NONE) & !$OMP PRIVATE (ithread) & !$OMP FIRSTPRIVATE (t_f, t_l, t_size) & !$OMP SHARED (matrix_set, i_row, i_col, thread_redist) !$ ithread = OMP_GET_THREAD_NUM() !$ IF (thread_redist) THEN !$ t_f = matrix_set%mats(i_row, i_col)%thr_c(ithread + 1) + 1 !$ t_l = matrix_set%mats(i_row, i_col)%thr_c(ithread + 2) !$ END IF t_size = t_l - t_f + 1 !$OMP BARRIER IF (t_size .GT. 0) THEN CALL call_rec_sort_index( & dbcsr_nblkrows_local(matrix_set%mats(i_row, i_col)), & dbcsr_nblkcols_local(matrix_set%mats(i_row, i_col)), & t_size, & matrix_set%mats(i_row, i_col)%coo_l((t_f*3 - 2):(t_l*3))) END IF !$OMP END PARALLEL END DO END DO CALL timestop(handle) END SUBROUTINE setup_rec_index_2d SUBROUTINE call_rec_sort_index(m, n, nblks, idx) !! Used to thunk a call to rec_sort_index INTEGER, INTENT(IN) :: m, n, nblks INTEGER, DIMENSION(3, 1:nblks), INTENT(INOUT) :: idx ! --------------------------------------------------------------------------- CALL rec_sort_index(1, m, 1, n, nblks, idx, 0) END SUBROUTINE call_rec_sort_index SUBROUTINE dbcsr_switch_sets(set1p, set2p) !! Switches pointers between two matrix sets TYPE(dbcsr_2d_array_type), POINTER :: set1p, set2p TYPE(dbcsr_2d_array_type), POINTER :: tmp_set ! --------------------------------------------------------------------------- tmp_set => set1p set1p => set2p set2p => tmp_set END SUBROUTINE dbcsr_switch_sets SUBROUTINE dbcsr_switch_d_ptrs(area1p, area2p) !! Switches pointers between two data areas TYPE(dbcsr_data_obj), POINTER :: area1p, area2p TYPE(dbcsr_data_obj), POINTER :: tmp_p tmp_p => area1p area1p => area2p area2p => tmp_p END SUBROUTINE dbcsr_switch_d_ptrs #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1, normname1 in inst_params_float ! ************************************************************************************************** SUBROUTINE prepare_buffers_${nametype1}$ (negate_real, negate_imaginary, & iter, row, col, blk, blk_p, bp, & row_size, col_size, nze, nsymmetries, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, tr, & row_img, col_img, nrow_images, ncol_images, & row_img_dist, col_img_dist, predist_type_fwd, blacs2mpi, & target_imgdist, prow, pcol, rowi, coli, & row_dist, col_dist, dst_p, sm_pos, myt_smp, metalen, & sd_pos, myt_sdp, send_meta, sd_disp, & data_area, send_data_area, scale_neg_one, scale_value) !! Prepare buffers for multiplications LOGICAL, INTENT(IN) :: negate_real, negate_imaginary TYPE(dbcsr_iterator), INTENT(INOUT) :: iter INTEGER, INTENT(INOUT) :: row, col, blk, blk_p, row_size, col_size, & nze, bp, symmetry_i, & stored_row, stored_col, tr_row_size, tr_col_size, & row_img, col_img, prow, pcol, rowi, coli, & dst_p, sm_pos, sd_pos INTEGER, INTENT(IN) :: nsymmetries, nrow_images, ncol_images, metalen LOGICAL, INTENT(INOUT) :: tr INTEGER, DIMENSION(:), INTENT(IN), CONTIGUOUS, POINTER :: row_img_dist, col_img_dist, row_dist, col_dist INTEGER, DIMENSION(:), ALLOCATABLE, INTENT(IN) :: sd_disp INTEGER, DIMENSION(:), ALLOCATABLE, INTENT(INOUT) :: myt_smp, myt_sdp, send_meta TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: target_imgdist INTEGER, DIMENSION(:, :), INTENT(IN), CONTIGUOUS, POINTER :: blacs2mpi CHARACTER, INTENT(IN) :: predist_type_fwd ${type1}$, DIMENSION(:), INTENT(IN), CONTIGUOUS :: data_area TYPE(dbcsr_data_obj), INTENT(INOUT) :: send_data_area TYPE(dbcsr_scalar_type), INTENT(IN) :: scale_neg_one TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale_value DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, blk_p=blk_p, & row_size=row_size, col_size=col_size) nze = row_size*col_size IF (nze .EQ. 0) CYCLE bp = ABS(blk_p) DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col; tr = blk_p .LT. 0 tr_row_size = col_size; tr_col_size = row_size ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row; tr = blk_p .GT. 0 tr_row_size = row_size; tr_col_size = col_size END IF ! Where do we send this block? row_img = 1 IF (nrow_images .GT. 1) row_img = row_img_dist(stored_row) col_img = 1 IF (ncol_images .GT. 1) col_img = col_img_dist(stored_col) CALL image_calculator(target_imgdist, & prow=prow, rowi=rowi, & pcol=pcol, coli=coli, & myprow=row_dist(stored_row), myrowi=row_img, & mypcol=col_dist(stored_col), mycoli=col_img, & shifting=predist_type_fwd) dst_p = blacs2mpi(prow, pcol) sm_pos = myt_smp(dst_p) myt_smp(dst_p) = myt_smp(dst_p) + metalen sd_pos = myt_sdp(dst_p) myt_sdp(dst_p) = myt_sdp(dst_p) + nze IF (tr) THEN IF (PRESENT(scale_value)) THEN CALL dbcsr_block_transpose(send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1), & data_area(bp:bp + nze - 1)*scale_value%${base1}$_${prec1}$, & tr_row_size, tr_col_size) ELSE CALL dbcsr_block_transpose(send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1), & data_area(bp:bp + nze - 1), & tr_row_size, tr_col_size) END IF IF (negate_real .AND. negate_imaginary) THEN send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = & send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1)*scale_neg_one%${base1}$_${prec1}$ ELSEIF (negate_real) THEN #:if nametype1=="s" or nametype1=="d" send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = & -send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) #:else send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = & CMPLX( & -REAL(send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1), KIND=${kind1}$), & AIMAG(send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1)), & KIND=${kind1}$) #:endif ELSEIF (negate_imaginary) THEN #:if nametype1=="c" or nametype1=="z" send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = & CONJG(send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1)) #:endif END IF ELSE ! Copy the block IF (PRESENT(scale_value)) THEN send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = & data_area(bp:bp + nze - 1)*scale_value%${base1}$_${prec1}$ ELSE send_data_area%d%${base1}$_${prec1}$ (sd_pos:myt_sdp(dst_p) - 1) = data_area(bp:bp + nze - 1) END IF END IF send_meta(sm_pos) = stored_row send_meta(sm_pos + 1) = stored_col send_meta(sm_pos + 2) = sd_pos - sd_disp(dst_p) + 1 send_meta(sm_pos + 3) = rowi send_meta(sm_pos + 4) = coli END DO END DO END SUBROUTINE prepare_buffers_${nametype1}$ #:endfor END MODULE dbcsr_mm_cannon dbcsr-2.8.0/src/mm/dbcsr_mm_common.F000066400000000000000000000760701472627742600173160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_common !! Common variables and routines for the dbcsr matrix-matrix multiplication algorithms. !! Modification history: !! - 2016-08 Code organization (Alfio Lazzaro). USE ISO_C_BINDING, ONLY: C_PTR, C_INT USE dbcsr_acc_event, ONLY: acc_event_record, & acc_event_synchronize, & acc_stream_wait_event USE dbcsr_acc_stream, ONLY: acc_stream_type, & acc_stream_synchronize, & acc_stream_cptr USE dbcsr_acc_devmem, ONLY: acc_devmem_cptr USE dbcsr_array_types, ONLY: array_data, & array_hold USE dbcsr_acc_operations, ONLY: dbcsr_acc_transpose USE dbcsr_data_methods, ONLY: dbcsr_data_ensure_size, & dbcsr_data_get_size, & dbcsr_data_host2dev, & dbcsr_data_dev2host, & dbcsr_data_set_size_referenced, & dbcsr_get_data_p_c, & dbcsr_get_data_p_d, & dbcsr_get_data_p_s, & dbcsr_get_data_p_z USE dbcsr_methods, ONLY: dbcsr_get_data_type, & dbcsr_get_index_memory_type, & dbcsr_nfullcols_local, & dbcsr_nfullrows_local, & dbcsr_valid_index USE dbcsr_mm_multrec, ONLY: dbcsr_mm_multrec_type USE dbcsr_ptr_util, ONLY: ensure_array_size USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_memtype_type, dbcsr_mpi_size_limits, dbcsr_mpi_statistics_type, & dbcsr_type, dbcsr_type_complex_4, dbcsr_type_complex_8, dbcsr_type_int_4, & dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_create USE dbcsr_kinds, ONLY: int_4, & int_8, & real_4, & real_8, & sp #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_common' TYPE dbcsr_memtype_type_p TYPE(dbcsr_memtype_type), POINTER :: p => Null() ! ensure that array-elements are on different cache lines INTEGER(kind=int_4), DIMENSION(64) :: padding = -1_int_4 END TYPE dbcsr_memtype_type_p TYPE(dbcsr_memtype_type_p), DIMENSION(:), POINTER, SAVE :: memtype_product_wm => Null() TYPE(dbcsr_mpi_statistics_type), SAVE :: dbcsr_mpi_statistics INTEGER, SAVE :: num_multiplications = 0 REAL, SAVE :: max_memory = 0 REAL, PARAMETER :: huge_norm = HUGE(1.0)**(1.0/3.0) TYPE(dbcsr_memtype_type), SAVE :: memtype_abpanel_1, memtype_abpanel_2, & memtype_trsbuffer_1, memtype_trsbuffer_2, & memtype_normsbuf, memtype_offsetsbuf, & memtype_nelemsbuf, & memtype_mpi_buffer, memtype_mpi_product TYPE(acc_stream_type), SAVE :: stream_1, stream_2 ! ab-panels and streams are shared between all threads TYPE dbcsr_mm_multrec_type_p TYPE(dbcsr_mm_multrec_type), POINTER :: p => Null() ! ensure that array-elements are on different cache lines INTEGER(kind=int_4), DIMENSION(64) :: padding END TYPE dbcsr_mm_multrec_type_p PUBLIC :: memtype_product_wm PUBLIC :: dbcsr_mpi_statistics, num_multiplications PUBLIC :: max_memory PUBLIC :: memtype_abpanel_1, memtype_abpanel_2, & memtype_trsbuffer_1, memtype_trsbuffer_2, & memtype_normsbuf, memtype_offsetsbuf, & memtype_nelemsbuf, & memtype_mpi_buffer, memtype_mpi_product PUBLIC :: stream_1, stream_2 PUBLIC :: dbcsr_mm_multrec_type_p PUBLIC :: count_mpi_statistics PUBLIC :: setup_buffer_matrix PUBLIC :: rec_sort_index PUBLIC :: enumerate_blk_sizes PUBLIC :: acc_transpose_blocks PUBLIC :: acc_calculate_norms PUBLIC :: product_matrix_size_guess PUBLIC :: calculate_norms PUBLIC :: huge_norm PUBLIC :: local_filter #if defined (__DBCSR_ACC) INTERFACE FUNCTION acc_interface_calculate_norms(mat, nblks, offsets, nelems, norms, stream_ptr) RESULT(istat) & BIND(C, name="c_calculate_norms") IMPORT TYPE(C_PTR), INTENT(IN), VALUE :: mat TYPE(C_PTR), INTENT(IN), VALUE :: offsets TYPE(C_PTR), INTENT(IN), VALUE :: nelems TYPE(C_PTR), VALUE :: norms INTEGER(KIND=C_INT), INTENT(IN), & VALUE :: nblks TYPE(C_PTR), VALUE :: stream_ptr INTEGER(KIND=C_INT) :: istat END FUNCTION acc_interface_calculate_norms END INTERFACE #endif CONTAINS SUBROUTINE count_mpi_statistics(mpi_statistics, data_size, & element_size_bytes, size_breakdown) REAL, DIMENSION(:), INTENT(INOUT) :: mpi_statistics INTEGER, INTENT(IN) :: data_size INTEGER, INTENT(IN) :: element_size_bytes INTEGER(KIND=int_8), DIMENSION(:, :), & INTENT(INOUT), OPTIONAL :: size_breakdown INTEGER :: ilimit, nlimits INTEGER(KIND=int_8) :: data_size_bytes, llimit ! change in bytes data_size_bytes = INT(data_size, KIND=int_8)*INT(element_size_bytes, KIND=int_8) ! mpi_statistics(1) = mpi_statistics(1) + REAL(data_size_bytes) mpi_statistics(2) = MIN(mpi_statistics(2), REAL(data_size_bytes)) mpi_statistics(3) = MAX(mpi_statistics(3), REAL(data_size_bytes)) IF (PRESENT(size_breakdown)) THEN nlimits = SIZE(dbcsr_mpi_size_limits) ! check for oversize messages IF (data_size_bytes .GT. dbcsr_mpi_size_limits(nlimits)) THEN size_breakdown(nlimits + 1, 1) = size_breakdown(nlimits + 1, 1) + 1 size_breakdown(nlimits + 1, 2) = size_breakdown(nlimits + 1, 2) + data_size_bytes RETURN END IF llimit = 0 DO ilimit = 1, nlimits IF (data_size_bytes .GE. llimit .AND. data_size_bytes .LE. dbcsr_mpi_size_limits(ilimit)) THEN size_breakdown(ilimit, 1) = size_breakdown(ilimit, 1) + 1 size_breakdown(ilimit, 2) = size_breakdown(ilimit, 2) + data_size_bytes RETURN END IF llimit = dbcsr_mpi_size_limits(ilimit) END DO END IF END SUBROUTINE count_mpi_statistics SUBROUTINE setup_buffer_matrix(matrix, source_matrix, & index_size, data_size, data_buffer, data_memory_type) TYPE(dbcsr_type), INTENT(INOUT) :: matrix TYPE(dbcsr_type), INTENT(IN) :: source_matrix INTEGER, INTENT(IN), OPTIONAL :: index_size, data_size TYPE(dbcsr_data_obj), INTENT(IN), OPTIONAL :: data_buffer TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: data_memory_type matrix = dbcsr_type() CALL dbcsr_create(matrix, & template=source_matrix, & name=TRIM("Buffer of "//TRIM(source_matrix%name)), & nze=data_size, & data_buffer=data_buffer, & data_memory_type=data_memory_type, & index_memory_type=memtype_mpi_buffer) IF (PRESENT(data_size)) THEN CALL dbcsr_data_ensure_size( & matrix%data_area, & data_size, nocopy=.TRUE.) END IF IF (PRESENT(index_size)) THEN CALL ensure_array_size( & matrix%index, & ub=index_size, nocopy=.TRUE., & memory_type=dbcsr_get_index_memory_type(matrix)) END IF matrix%negate_real = source_matrix%negate_real matrix%negate_imaginary = source_matrix%negate_imaginary matrix%local_indexing = source_matrix%local_indexing matrix%list_indexing = source_matrix%list_indexing ! IF (source_matrix%has_local_rows) THEN matrix%local_rows = source_matrix%local_rows CALL array_hold(matrix%local_rows) matrix%has_local_rows = .TRUE. END IF IF (source_matrix%has_global_rows) THEN matrix%global_rows = source_matrix%global_rows CALL array_hold(matrix%global_rows) matrix%has_global_rows = .TRUE. END IF IF (source_matrix%has_local_cols) THEN matrix%local_cols = source_matrix%local_cols CALL array_hold(matrix%local_cols) matrix%has_local_cols = .TRUE. END IF IF (source_matrix%has_global_cols) THEN matrix%global_cols = source_matrix%global_cols CALL array_hold(matrix%global_cols) matrix%has_global_cols = .TRUE. END IF END SUBROUTINE setup_buffer_matrix RECURSIVE SUBROUTINE rec_sort_index(mi, mf, ni, nf, nele, a, d) !! Sorts index for recursing. !! !! History !! - 2011-02-17 [UB] modified for use in DBCSR; reduced memory usage. !! @note Always cut longest first. On a tie cut N INTEGER, INTENT(IN) :: mi, mf, ni, nf, nele INTEGER, DIMENSION(3, 1:nele), INTENT(inout) :: a INTEGER, INTENT(IN) :: d LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: half, M, N, nlow INTEGER, ALLOCATABLE, DIMENSION(:, :) :: tmp ! --------------------------------------------------------------------------- IF (dbg) THEN WRITE (*, *) " rs", mi, mf, "/", ni, nf, "=>", nele, d WRITE (*, '(3(1X,I7))') a(:, 1:nele) END IF IF (dbg) THEN IF (d .GT. 20) THEN WRITE (*, *) a(1, -d*1000) END IF END IF ALLOCATE (tmp(3, nele)) M = mf - mi + 1 N = nf - ni + 1 IF (M > N) THEN half = M/2 CALL rec_split(nele, a, tmp, 1, nlow, mi, half) a = tmp DEALLOCATE (tmp) IF (nlow .GT. 1) THEN CALL rec_sort_index(mi, mi + half - 1, ni, nf, nlow, a(:, 1:nlow), d + 1) END IF IF (nele - nlow .GT. 1) THEN CALL rec_sort_index(mi + half, mf, ni, nf, nele - nlow, a(:, nlow + 1:nele), d + 1) END IF ELSE half = N/2 CALL rec_split(nele, a, tmp, 2, nlow, ni, half) a = tmp DEALLOCATE (tmp) IF (nlow .GT. 1) THEN CALL rec_sort_index(mi, mf, ni, ni + half - 1, nlow, a(:, 1:nlow), d + 1) END IF IF (nele - nlow .GT. 1) THEN CALL rec_sort_index(mi, mf, ni + half, nf, nele - nlow, a(:, nlow + 1:nele), d + 1) END IF END IF END SUBROUTINE rec_sort_index SUBROUTINE rec_split(nele, a, split, row_or_col, nlow, mi, half) INTEGER, INTENT(IN) :: nele INTEGER, DIMENSION(3, nele), INTENT(IN) :: a INTEGER, DIMENSION(3, nele), INTENT(OUT) :: split INTEGER, INTENT(IN) :: row_or_col INTEGER, INTENT(OUT) :: nlow INTEGER, INTENT(IN) :: mi, half INTEGER :: el, half_m, p_high, p_low half_m = mi + half - 1 p_low = 1 p_high = nele DO el = 1, nele IF (a(row_or_col, el) <= half_m) THEN split(1:3, p_low) = a(1:3, el) p_low = p_low + 1 ELSE split(1:3, p_high) = a(1:3, el) p_high = p_high - 1 END IF END DO nlow = p_low - 1 DBCSR_ASSERT(p_high .EQ. nlow) END SUBROUTINE rec_split SUBROUTINE enumerate_blk_sizes(blk_sizes, max_size, enum, rev_enum) !! Enumerate all occurring blocksizes INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_sizes INTEGER, INTENT(IN) :: max_size INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: enum, rev_enum CHARACTER(len=*), PARAMETER :: routineN = 'enumerate_blk_sizes' INTEGER :: handle, i, n CALL timeset(routineN, handle) ALLOCATE (enum(0:max_size)) enum(:) = 0 DO i = 1, SIZE(blk_sizes) enum(blk_sizes(i)) = 1 END DO n = SUM(enum) ALLOCATE (rev_enum(n)) n = 0 DO i = 0, SIZE(enum) - 1 IF (enum(i) > 0) THEN n = n + 1 enum(i) = n rev_enum(n) = i END IF END DO CALL timestop(handle) END SUBROUTINE enumerate_blk_sizes SUBROUTINE acc_transpose_blocks(matrix, trs_stackbuf, & !! write out a stack for transposing the blocks row_blk_sizes, col_blk_sizes, & row_blk_sizes2enum, enum2row_blk_sizes, & col_blk_sizes2enum, enum2col_blk_sizes, & noresize) TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_data_obj), INTENT(INOUT) :: trs_stackbuf INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_blk_sizes, col_blk_sizes, & row_blk_sizes2enum, enum2row_blk_sizes, & col_blk_sizes2enum, enum2col_blk_sizes LOGICAL, INTENT(IN), OPTIONAL :: noresize CHARACTER(len=*), PARAMETER :: routineN = 'acc_transpose_blocks' INTEGER :: blk_p, handle, handle1, i, m, mi, & mi_max, n, nblks, ni, ni_max, offset, x, & row, col INTEGER, ALLOCATABLE, DIMENSION(:, :) :: counters, filled, offsets, tmp_stack INTEGER, DIMENSION(:), POINTER :: blk_index INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: trs_stack LOGICAL :: my_noresize CALL timeset(routineN, handle) NULLIFY (trs_stack) IF (.NOT. matrix%list_indexing) & DBCSR_ABORT("build_trs_stack: only list_indexing supported.") IF (.NOT. matrix%local_indexing) & DBCSR_ABORT("build_trs_stack: only local_indexing supported.") IF (trs_stackbuf%d%data_type /= dbcsr_type_int_4) & DBCSR_ABORT("build_trs_stack: stac_buf has wrong datatype") blk_index => matrix%coo_l nblks = matrix%nblks ! make sure buffer from previous cannon-tick was uploaded CALL timeset(routineN//"_sync", handle1) CALL acc_event_synchronize(trs_stackbuf%d%acc_ready) CALL timestop(handle1) CALL timeset(routineN//"_ensure", handle1) my_noresize = .FALSE. IF (PRESENT(noresize)) my_noresize = noresize IF (my_noresize) THEN IF (dbcsr_data_get_size(trs_stackbuf) .LT. nblks) & DBCSR_ABORT("build_trs_stack: trs_stackbuf undersized") ELSE CALL dbcsr_data_ensure_size(trs_stackbuf, data_size=nblks, nocopy=.TRUE.) END IF CALL dbcsr_data_set_size_referenced(trs_stackbuf, nblks) trs_stack => trs_stackbuf%d%i4 CALL timestop(handle1) mi_max = SIZE(enum2row_blk_sizes); ni_max = SIZE(enum2col_blk_sizes) ALLOCATE (counters(mi_max, ni_max), offsets(mi_max, ni_max)) counters(:, :) = 0; offsets(:, :) = 0 CALL timeset(routineN//"_comp", handle1) ! Simplified algorithm for single size blocks IF (mi_max .EQ. 1 .AND. ni_max .EQ. 1) THEN DO i = 1, nblks blk_p = blk_index(3*(i - 1) + 3) IF (blk_p == 0) CYCLE counters(1, 1) = counters(1, 1) + 1 trs_stack(counters(1, 1)) = blk_p - 1 END DO ELSE ALLOCATE (tmp_stack(3, nblks)) ! collect block addresses and dimensions in a temporary stack ! while doing so, also count number of blocks per block-dimensions DO i = 1, nblks row = blk_index(3*(i - 1) + 1) col = blk_index(3*(i - 1) + 2) blk_p = blk_index(3*(i - 1) + 3) IF (blk_p == 0) CYCLE m = row_blk_sizes(row) n = col_blk_sizes(col) mi = row_blk_sizes2enum(m) ni = col_blk_sizes2enum(n) tmp_stack(1, i) = mi tmp_stack(2, i) = ni tmp_stack(3, i) = blk_p - 1 counters(mi, ni) = counters(mi, ni) + 1 END DO ! calculate offsets for first element of each sub-stack offset = 0 DO mi = 1, mi_max DO ni = 1, ni_max offsets(mi, ni) = offset offset = offset + counters(mi, ni) END DO END DO ! write all sub-stacks into the host-pinned buffer ALLOCATE (filled(mi_max, ni_max)) filled(:, :) = 0 DO i = 1, nblks mi = tmp_stack(1, i) ni = tmp_stack(2, i) blk_p = tmp_stack(3, i) x = offsets(mi, ni) + filled(mi, ni) + 1 trs_stack(x) = blk_p filled(mi, ni) = filled(mi, ni) + 1 END DO !sanity check DO ni = 1, ni_max DO mi = 1, mi_max IF (filled(mi, ni) /= counters(mi, ni)) & DBCSR_ABORT("acc_transpose_blocks: bug") END DO END DO END IF CALL timestop(handle1) CALL timeset(routineN//"_sync", handle1) !transfer all stacks CALL dbcsr_data_host2dev(trs_stackbuf) ! make sure block-buffer is uploaded before running the kernels CALL acc_stream_wait_event(trs_stackbuf%d%memory_type%acc_stream, matrix%data_area%d%acc_ready) CALL timestop(handle1) CALL timeset(routineN//"_kernels", handle1) ! launch kernels DO ni = 1, ni_max DO mi = 1, mi_max IF (counters(mi, ni) > 0) THEN m = enum2row_blk_sizes(mi) n = enum2col_blk_sizes(ni) CALL dbcsr_acc_transpose( & trs_stack=trs_stackbuf%d%acc_devmem, & offset=offsets(mi, ni), & nblks=counters(mi, ni), & data_type=matrix%data_type, & buffer=matrix%data_area%d%acc_devmem, & m=m, n=n, & stream=trs_stackbuf%d%memory_type%acc_stream) END IF END DO END DO CALL timestop(handle1) CALL timeset(routineN//"_sync", handle1) ! make sure block-buffer are not used until transpose kernels finished CALL acc_event_record(trs_stackbuf%d%acc_ready, trs_stackbuf%d%memory_type%acc_stream) CALL acc_stream_wait_event(matrix%data_area%d%memory_type%acc_stream, trs_stackbuf%d%acc_ready) CALL acc_event_record(matrix%data_area%d%acc_ready, matrix%data_area%d%memory_type%acc_stream) CALL timestop(handle1) CALL timestop(handle) END SUBROUTINE acc_transpose_blocks SUBROUTINE acc_calculate_norms(matrix, norms, normsbuf, offsetsbuf, nelemsbuf, row_blk_sizes, col_blk_sizes) !! calculate norms for a set of blocks in matrix whose row and col sizes are given TYPE(dbcsr_type), INTENT(IN) :: matrix REAL(kind=sp), DIMENSION(:), INTENT(OUT) :: norms TYPE(dbcsr_data_obj), INTENT(INOUT), TARGET :: normsbuf TYPE(dbcsr_data_obj), INTENT(INOUT), TARGET :: offsetsbuf TYPE(dbcsr_data_obj), INTENT(INOUT), TARGET :: nelemsbuf INTEGER, DIMENSION(:), POINTER, CONTIGUOUS, INTENT(IN) :: row_blk_sizes, col_blk_sizes CHARACTER(len=*), PARAMETER :: routineN = 'acc_calculate_norms' INTEGER :: nblks, blk_p, handle, i INTEGER :: nblks_final, j INTEGER :: data_type INTEGER :: row, col INTEGER, DIMENSION(:), POINTER :: blk_index REAL, DIMENSION(:), POINTER, CONTIGUOUS :: normsbuf_ptr INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: offsetsbuf_ptr INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: nelemsbuf_ptr #if defined (__DBCSR_ACC) INTEGER :: istat #endif CALL timeset(routineN, handle) blk_index => matrix%coo_l nblks = matrix%nblks data_type = dbcsr_get_data_type(matrix) if (nblks > 0 .and. data_type .eq. dbcsr_type_real_8) then IF (normsbuf%d%data_type /= dbcsr_type_real_4) & DBCSR_ABORT("acc_calculate_norms: normsbuf has wrong datatype") IF (offsetsbuf%d%data_type /= dbcsr_type_int_4) & DBCSR_ABORT("acc_calculate_norms: offsetsbuf has wrong datatype") IF (nelemsbuf%d%data_type /= dbcsr_type_int_4) & DBCSR_ABORT("acc_calculate_norms: nelemsbuf has wrong datatype") NULLIFY (normsbuf_ptr) NULLIFY (offsetsbuf_ptr) NULLIFY (nelemsbuf_ptr) CALL dbcsr_data_ensure_size(normsbuf, data_size=nblks, nocopy=.TRUE.) CALL dbcsr_data_set_size_referenced(normsbuf, nblks) normsbuf_ptr => normsbuf%d%r_sp CALL dbcsr_data_ensure_size(offsetsbuf, data_size=nblks, nocopy=.TRUE.) CALL dbcsr_data_set_size_referenced(offsetsbuf, nblks) offsetsbuf_ptr => offsetsbuf%d%i4 CALL dbcsr_data_ensure_size(nelemsbuf, data_size=nblks, nocopy=.TRUE.) CALL dbcsr_data_set_size_referenced(nelemsbuf, nblks) nelemsbuf_ptr => nelemsbuf%d%i4 j = 1 DO i = 1, nblks blk_p = blk_index(3*i) IF (blk_p == 0) CYCLE offsetsbuf_ptr(j) = blk_p - 1 row = blk_index(3*i - 2) col = blk_index(3*i - 1) nelemsbuf_ptr(j) = row_blk_sizes(row)*col_blk_sizes(col) j = j + 1 END DO nblks_final = j - 1 ! copy offsets to GPU buffer, launch kernel, copy norms back to host ! offsetsbuf, nelemsbuf and normsbuf share the same stream, so no need ! to synchronize stream until norms are copied back to host CALL dbcsr_data_host2dev(offsetsbuf) CALL dbcsr_data_host2dev(nelemsbuf) #if defined (__DBCSR_ACC) istat = acc_interface_calculate_norms(acc_devmem_cptr(matrix%data_area%d%acc_devmem), & INT(nblks_final, KIND=C_INT), & acc_devmem_cptr(offsetsbuf%d%acc_devmem), & acc_devmem_cptr(nelemsbuf%d%acc_devmem), & acc_devmem_cptr(normsbuf%d%acc_devmem), & acc_stream_cptr(normsbuf%d%memory_type%acc_stream)) IF (istat == -1) & DBCSR_ABORT("acc_calculate_norms: warp size obtained is unexpected") #endif CALL dbcsr_data_dev2host(normsbuf) CALL acc_stream_synchronize(normsbuf%d%memory_type%acc_stream) j = 1 DO i = 1, nblks blk_p = blk_index(3*i) IF (blk_p == 0) CYCLE norms(i) = normsbuf_ptr(j) j = j + 1 END DO else ! call CPU function to calculate norms CALL calculate_norms(matrix, norms, row_blk_sizes, col_blk_sizes) end if CALL timestop(handle) END SUBROUTINE acc_calculate_norms FUNCTION product_matrix_size_guess(matrix_left, matrix_right, product_matrix, & !! Guess the size of the product matrix from the A and B sparsities left_data_size, right_data_size, & left_col_nimages, right_row_nimages, & nthreads) RESULT(size_guess) TYPE(dbcsr_type), INTENT(IN) :: matrix_left, matrix_right, product_matrix INTEGER, INTENT(IN) :: left_data_size, right_data_size, & left_col_nimages, right_row_nimages, & nthreads INTEGER :: size_guess INTEGER(KIND=int_8) :: size8 REAL(kind=real_8) :: factor, fill_guess, left_fill, right_fill ! First we calculate the sparsities size8 = INT(dbcsr_nfullrows_local(matrix_left), KIND=int_8)* & INT(dbcsr_nfullcols_local(matrix_left), KIND=int_8) size8 = MAX(1_int_8, size8) left_fill = (REAL(left_data_size, KIND=real_8)*REAL(left_col_nimages, KIND=real_8))/REAL(size8, KIND=real_8) size8 = INT(dbcsr_nfullrows_local(matrix_right), KIND=int_8)* & INT(dbcsr_nfullcols_local(matrix_right), KIND=int_8) size8 = MAX(1_int_8, size8) right_fill = (REAL(right_data_size, KIND=real_8)*REAL(right_row_nimages, KIND=real_8))/REAL(size8, KIND=real_8) size8 = INT(dbcsr_nfullrows_local(product_matrix), KIND=int_8)* & INT(dbcsr_nfullcols_local(product_matrix), KIND=int_8) size8 = MAX(1_int_8, size8) ! factor = 7.0 ! Old guess factor = 2.4 ! New guess fill_guess = factor*MAX(left_fill, right_fill) fill_guess = MIN(1.0_real_8, MAX(0.0_real_8, fill_guess)) IF (nthreads .GT. 1) THEN fill_guess = fill_guess*3.0_real_8/REAL(2*nthreads, KIND=real_8) END IF size_guess = INT(REAL(size8, KIND=real_8)*fill_guess, KIND=int_4) END FUNCTION product_matrix_size_guess SUBROUTINE calculate_norms(matrix, norms, row_blk_sizes, col_blk_sizes) !! Calculates per-block norms. !! Rewritten to be very low-level. TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix for which to calculate norms REAL(kind=sp), DIMENSION(:), INTENT(OUT) :: norms !! Block norms INTEGER, DIMENSION(:), POINTER, CONTIGUOUS, INTENT(IN) :: row_blk_sizes, col_blk_sizes CHARACTER(len=*), PARAMETER :: routineN = 'calculate_norms' INTEGER :: data_type, handle, nblks ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! Checks for validity IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("The matrix must be valid.") data_type = dbcsr_get_data_type(matrix) nblks = matrix%nblks SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL calc_norms_s(norms, nblks, matrix%coo_l, & row_blk_sizes, col_blk_sizes, & dbcsr_get_data_p_s(matrix%data_area)) CASE (dbcsr_type_real_8) CALL calc_norms_d(norms, nblks, matrix%coo_l, & row_blk_sizes, col_blk_sizes, & dbcsr_get_data_p_d(matrix%data_area)) CASE (dbcsr_type_complex_4) CALL calc_norms_c(norms, nblks, matrix%coo_l, & row_blk_sizes, col_blk_sizes, & dbcsr_get_data_p_c(matrix%data_area)) CASE (dbcsr_type_complex_8) CALL calc_norms_z(norms, nblks, matrix%coo_l, & row_blk_sizes, col_blk_sizes, & dbcsr_get_data_p_z(matrix%data_area)) CASE DEFAULT DBCSR_ABORT("Invalid data type.") END SELECT ! CALL timestop(handle) END SUBROUTINE calculate_norms PURE SUBROUTINE local_filter(full_data, nle, local_elements, local_data) !! Gathers the local elements from all data (full_data) INTEGER, DIMENSION(:), INTENT(IN), CONTIGUOUS :: full_data !! All elements INTEGER, INTENT(IN) :: nle !! Number of local elements INTEGER, DIMENSION(1:nle), INTENT(IN) :: local_elements !! List of local elements INTEGER, DIMENSION(1:nle), INTENT(OUT) :: local_data !! Local elements obtained from all elements INTEGER :: l DO l = 1, nle local_data(l) = full_data(local_elements(l)) END DO END SUBROUTINE local_filter #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1, normname1 in inst_params_float SUBROUTINE calc_norms_${nametype1}$ (norms, nblks, & blki, rbs, cbs, DATA) !! Calculates norms of the entire matrix with minimal overhead. REAL(kind=sp), DIMENSION(:), INTENT(OUT) :: norms INTEGER, INTENT(IN) :: nblks INTEGER, DIMENSION(3, nblks), INTENT(IN) :: blki INTEGER, DIMENSION(:), INTENT(IN) :: rbs, cbs ${type1}$, DIMENSION(:), & INTENT(IN) :: DATA INTEGER :: blk, bp, bpe, row, col REAL(KIND=real_8), EXTERNAL :: DDOT #if defined (__ACCELERATE) REAL(KIND=real_8), EXTERNAL :: SDOT #else REAL(KIND=real_4), EXTERNAL :: SDOT #endif ! --------------------------------------------------------------------------- !$OMP parallel default(none) & !$OMP shared(DATA, norms, nblks, rbs, cbs, blki) & !$OMP private(row, col, blk, bp, bpe) !$OMP do schedule(dynamic) DO blk = 1, nblks bp = blki(3, blk) row = blki(1, blk) col = blki(2, blk) #:if nametype1 in ['d', 's'] bpe = rbs(row)*cbs(col) norms(blk) = REAL(${normname1}$ (bpe, data(bp), 1, data(bp), 1)), KIND = sp) #:else bpe = bp + rbs(row)*cbs(col) - 1 norms(blk) = REAL(SUM(ABS(DATA(bp:bpe))**2), KIND=sp) #:endif END DO !$OMP end do !$OMP end parallel END SUBROUTINE calc_norms_${nametype1}$ #:endfor END MODULE dbcsr_mm_common dbcsr-2.8.0/src/mm/dbcsr_mm_csr.F000066400000000000000000001142101472627742600166020ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_csr !! Third layer of the dbcsr matrix-matrix multiplication. !! It collects the full matrix blocks, which need to be multiplied, !! and stores their parameters in various stacks. !! After a certain amount of parameters is collected it dispatches !! the filled stacks to either the CPU or the accelerator device. !! Modification history: !! - 2010-02-23 Moved from dbcsr_operations !! - 2011-11 Moved parameter-stack processing routines to !! dbcsr_mm_methods. !! - 2013-01 extensive refactoring (Ole Schuett) USE dbcsr_array_types, ONLY: array_data USE dbcsr_block_operations, ONLY: block_add, & dbcsr_block_copy_aa USE dbcsr_config, ONLY: dbcsr_cfg, & default_resize_factor USE dbcsr_data_methods, ONLY: dbcsr_data_ensure_size USE dbcsr_dist_util, ONLY: map_most_common USE dbcsr_kinds, ONLY: int_1, & int_4, & int_8, & sp USE dbcsr_mm_sched, ONLY: & dbcsr_mm_sched_barrier, dbcsr_mm_sched_begin_burst, dbcsr_mm_sched_dev2host_init, & dbcsr_mm_sched_end_burst, dbcsr_mm_sched_finalize, dbcsr_mm_sched_init, & dbcsr_mm_sched_lib_finalize, dbcsr_mm_sched_lib_init, & dbcsr_mm_sched_process, dbcsr_mm_sched_set_orig_datasize, dbcsr_mm_sched_type USE dbcsr_mm_types, ONLY: & dbcsr_ps_width, p_a_first, p_b_first, p_c_blk, p_c_first, p_k, p_m, p_n, & stack_descriptor_type USE dbcsr_ptr_util, ONLY: ensure_array_size USE dbcsr_toollib, ONLY: sort USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_type, & dbcsr_work_type #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_csr' LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. INTEGER, PARAMETER :: max_stack_block_size = HUGE(INT(0)) !! max_stack_block_size The maximal block size to be specially treated. ! ************************************************************************************************** TYPE dbcsr_mm_csr_type PRIVATE TYPE(hash_table_type), DIMENSION(:), POINTER :: c_hashes => Null() INTEGER :: nm_stacks = -1, nn_stacks = -1, nk_stacks = -1 INTEGER(KIND=int_4), DIMENSION(:), POINTER :: m_size_maps => Null() INTEGER(KIND=int_4), DIMENSION(:), POINTER :: n_size_maps => Null() INTEGER(KIND=int_4), DIMENSION(:), POINTER :: k_size_maps => Null() INTEGER :: max_m = -1, max_n = -1, max_k = -1 INTEGER :: m_size_maps_size = -1, & n_size_maps_size = -1, & k_size_maps_size = -1 INTEGER(KIND=int_1), DIMENSION(:, :, :), POINTER :: stack_map => Null() TYPE(stack_descriptor_type), DIMENSION(:), POINTER :: stacks_descr => Null() TYPE(dbcsr_work_type), POINTER :: product_wm => Null() INTEGER, DIMENSION(:, :, :), POINTER :: stacks_data => Null() INTEGER, DIMENSION(:), POINTER :: stacks_fillcount => Null() TYPE(dbcsr_mm_sched_type) :: sched = dbcsr_mm_sched_type() LOGICAL :: keep_product_data = .FALSE. END TYPE dbcsr_mm_csr_type #include "utils/dbcsr_hash_table_types.f90" ! ************************************************************************************************** PUBLIC :: dbcsr_mm_csr_type PUBLIC :: dbcsr_mm_csr_lib_init, dbcsr_mm_csr_lib_finalize PUBLIC :: dbcsr_mm_csr_init, dbcsr_mm_csr_finalize PUBLIC :: dbcsr_mm_csr_multiply, dbcsr_mm_csr_purge_stacks PUBLIC :: dbcsr_mm_csr_dev2host_init, dbcsr_mm_csr_red3D CONTAINS SUBROUTINE dbcsr_mm_csr_lib_init() !! Initialize the library CALL dbcsr_mm_sched_lib_init() END SUBROUTINE SUBROUTINE dbcsr_mm_csr_lib_finalize() !! Finalize the library CALL dbcsr_mm_sched_lib_finalize() END SUBROUTINE SUBROUTINE dbcsr_mm_csr_multiply(this, left, right, mi, mf, ni, nf, ki, kf, & !! A wrapper around dbcsr_mm_csr_multiply_low to avoid expensive dereferencings. ai, af, & bi, bf, & m_sizes, n_sizes, k_sizes, & c_local_rows, c_local_cols, & c_has_symmetry, keep_sparsity, use_eps, & row_max_epss, & flop, & a_index, b_index, a_norms, b_norms) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right INTEGER, INTENT(IN) :: mi, mf, ni, nf, ki, kf, ai, af, bi, bf INTEGER, DIMENSION(:), INTENT(INOUT) :: m_sizes, n_sizes, k_sizes, c_local_rows, & c_local_cols LOGICAL, INTENT(INOUT) :: c_has_symmetry, keep_sparsity, use_eps REAL(kind=sp), DIMENSION(:) :: row_max_epss INTEGER(KIND=int_8), INTENT(INOUT) :: flop INTEGER, DIMENSION(1:3, 1:af), INTENT(IN) :: a_index INTEGER, DIMENSION(1:3, 1:bf), INTENT(IN) :: b_index REAL(KIND=sp), DIMENSION(:), POINTER :: a_norms, b_norms INTEGER :: ithread, max_new_nblks, nblks_new ithread = 0 !$ ithread = omp_get_thread_num() ! This has to be done here because ensure_array_size() expects a pointer. ! the maximum number of blocks can be safely estimated by considering both the rowxcol, ! but also the blocks the latter can never be larger than norec**2, which is a 'small' constant max_new_nblks = INT(MIN(INT(mf - mi + 1, int_8)*INT(nf - ni + 1, int_8), & INT(af - ai + 1, int_8)*INT(bf - bi + 1, int_8))) nblks_new = this%product_wm%lastblk + max_new_nblks CALL ensure_array_size(this%product_wm%row_i, ub=nblks_new, & factor=default_resize_factor) CALL ensure_array_size(this%product_wm%col_i, ub=nblks_new, & factor=default_resize_factor) CALL ensure_array_size(this%product_wm%blk_p, ub=nblks_new, & factor=default_resize_factor) CALL dbcsr_mm_csr_multiply_low(this, left=left, right=right, & mi=mi, mf=mf, ki=ki, kf=kf, & ai=ai, af=af, & bi=bi, bf=bf, & c_row_i=this%product_wm%row_i, & c_col_i=this%product_wm%col_i, & c_blk_p=this%product_wm%blk_p, & lastblk=this%product_wm%lastblk, & datasize=this%product_wm%datasize, & m_sizes=m_sizes, n_sizes=n_sizes, k_sizes=k_sizes, & c_local_rows=c_local_rows, c_local_cols=c_local_cols, & c_has_symmetry=c_has_symmetry, keep_sparsity=keep_sparsity, & use_eps=use_eps, & row_max_epss=row_max_epss, & flop=flop, & row_size_maps=this%m_size_maps, & col_size_maps=this%n_size_maps, & k_size_maps=this%k_size_maps, & row_size_maps_size=this%m_size_maps_size, & col_size_maps_size=this%n_size_maps_size, & k_size_maps_size=this%k_size_maps_size, & nm_stacks=this%nm_stacks, nn_stacks=this%nn_stacks, & nk_stacks=this%nk_stacks, & stack_map=this%stack_map, & stacks_data=this%stacks_data, & stacks_fillcount=this%stacks_fillcount, & c_hashes=this%c_hashes, & a_index=a_index, b_index=b_index, & a_norms=a_norms, b_norms=b_norms) END SUBROUTINE dbcsr_mm_csr_multiply SUBROUTINE dbcsr_mm_csr_multiply_low(this, left, right, mi, mf, ki, kf, & !! Performs multiplication of smaller submatrices. ai, af, bi, bf, & c_row_i, c_col_i, c_blk_p, lastblk, datasize, & m_sizes, n_sizes, k_sizes, & c_local_rows, c_local_cols, & c_has_symmetry, keep_sparsity, use_eps, & row_max_epss, flop, & row_size_maps, col_size_maps, k_size_maps, & row_size_maps_size, col_size_maps_size, k_size_maps_size, & nm_stacks, nn_stacks, nk_stacks, stack_map, & stacks_data, stacks_fillcount, c_hashes, & a_index, b_index, a_norms, b_norms) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right INTEGER, INTENT(IN) :: mi, mf, ki, kf, ai, af, bi, bf INTEGER, DIMENSION(:), INTENT(INOUT) :: c_row_i, c_col_i, c_blk_p INTEGER, INTENT(INOUT) :: lastblk, datasize INTEGER, DIMENSION(:), INTENT(IN) :: m_sizes, n_sizes, k_sizes, c_local_rows, & c_local_cols LOGICAL, INTENT(IN) :: c_has_symmetry, keep_sparsity, use_eps REAL(kind=sp), DIMENSION(:) :: row_max_epss INTEGER(KIND=int_8), INTENT(INOUT) :: flop INTEGER, INTENT(IN) :: row_size_maps_size, k_size_maps_size, & col_size_maps_size INTEGER(KIND=int_4), & DIMENSION(0:row_size_maps_size - 1), INTENT(IN) :: row_size_maps INTEGER(KIND=int_4), & DIMENSION(0:col_size_maps_size - 1), INTENT(IN) :: col_size_maps INTEGER(KIND=int_4), & DIMENSION(0:k_size_maps_size - 1), INTENT(IN) :: k_size_maps INTEGER, INTENT(IN) :: nm_stacks, nn_stacks, nk_stacks INTEGER(KIND=int_1), DIMENSION(nn_stacks + 1, & nk_stacks + 1, nm_stacks + 1), INTENT(IN) :: stack_map INTEGER, DIMENSION(:, :, :), INTENT(INOUT) :: stacks_data INTEGER, DIMENSION(:), INTENT(INOUT) :: stacks_fillcount TYPE(hash_table_type), DIMENSION(:), INTENT(INOUT) :: c_hashes INTEGER, DIMENSION(1:3, 1:af), INTENT(IN) :: a_index INTEGER, DIMENSION(1:3, 1:bf), INTENT(IN) :: b_index REAL(KIND=sp), DIMENSION(:), POINTER :: a_norms, b_norms CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_csr_multiply_low' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: a_blk, a_col_l, a_row_l, b_blk, b_col_l, c_blk_id, c_col_logical, c_nze, & c_row_logical, ithread, k_size, m_size, mapped_col_size, mapped_k_size, mapped_row_size, & n_a_norms, n_b_norms, n_size, nstacks, s_dp, ws INTEGER, DIMENSION(mi:mf + 1) :: a_row_p INTEGER, DIMENSION(ki:kf + 1) :: b_row_p INTEGER, DIMENSION(2, bf - bi + 1) :: b_blk_info INTEGER, DIMENSION(2, af - ai + 1) :: a_blk_info INTEGER(KIND=int_4) :: offset LOGICAL :: block_exists REAL(kind=sp) :: a_norm, a_row_eps, b_norm REAL(KIND=sp), DIMENSION(1:af - ai + 1) :: left_norms REAL(KIND=sp), DIMENSION(1:bf - bi + 1) :: right_norms ! --------------------------------------------------------------------------- ithread = 0 !$ ithread = omp_get_thread_num() nstacks = SIZE(this%stacks_data, 3) IF (use_eps) THEN n_a_norms = af - ai + 1 n_b_norms = bf - bi + 1 ELSE n_a_norms = 0 n_b_norms = 0 END IF ! ! Build the indices CALL build_csr_index(mi, mf, ai, af, a_row_p, a_blk_info, a_index, & n_a_norms, left_norms, a_norms) CALL build_csr_index(ki, kf, bi, bf, b_row_p, b_blk_info, b_index, & n_b_norms, right_norms, b_norms) a_row_cycle: DO a_row_l = mi, mf m_size = m_sizes(a_row_l) a_row_eps = row_max_epss(a_row_l) mapped_row_size = row_size_maps(m_size) a_blk_cycle: DO a_blk = a_row_p(a_row_l) + 1, a_row_p(a_row_l + 1) a_col_l = a_blk_info(1, a_blk) IF (debug_mod) WRITE (*, *) ithread, routineN//" A col", a_col_l, ";", a_row_l k_size = k_sizes(a_col_l) mapped_k_size = k_size_maps(k_size) a_norm = left_norms(a_blk) b_blk_cycle: DO b_blk = b_row_p(a_col_l) + 1, b_row_p(a_col_l + 1) IF (dbg) THEN WRITE (*, '(1X,A,3(1X,I7),1X,A,1X,I16)') routineN//" trying B", & a_row_l, b_blk_info(1, b_blk), a_col_l, "at", b_blk_info(2, b_blk) END IF b_norm = right_norms(b_blk) IF (a_norm*b_norm .LT. a_row_eps) THEN CYCLE END IF b_col_l = b_blk_info(1, b_blk) ! Don't calculate symmetric blocks. symmetric_product: IF (c_has_symmetry) THEN c_row_logical = c_local_rows(a_row_l) c_col_logical = c_local_cols(b_col_l) IF (c_row_logical .NE. c_col_logical & .AND. my_checker_tr(c_row_logical, c_col_logical)) THEN IF (dbg) THEN WRITE (*, *) "Skipping symmetric block!", c_row_logical, & c_col_logical END IF CYCLE END IF END IF symmetric_product c_blk_id = hash_table_get(c_hashes(a_row_l), b_col_l) IF (.FALSE.) THEN WRITE (*, '(1X,A,3(1X,I7),1X,A,1X,I16)') routineN//" coor", & a_row_l, a_col_l, b_col_l, "c blk", c_blk_id END IF block_exists = c_blk_id .GT. 0 n_size = n_sizes(b_col_l) c_nze = m_size*n_size ! IF (block_exists) THEN offset = c_blk_p(c_blk_id) ELSE IF (keep_sparsity) CYCLE offset = datasize + 1 lastblk = lastblk + 1 datasize = datasize + c_nze c_blk_id = lastblk ! assign a new c-block-id IF (dbg) WRITE (*, *) routineN//" new block offset, nze", offset, c_nze CALL hash_table_add(c_hashes(a_row_l), & b_col_l, c_blk_id) ! We still keep the linear index because it's ! easier than getting the values out of the ! hashtable in the end. c_row_i(lastblk) = a_row_l c_col_i(lastblk) = b_col_l c_blk_p(lastblk) = offset END IF ! TODO: this is only called with careful_mod ! We should not call certain MM routines (netlib BLAS) ! with zero LDs; however, we still need to get to here ! to get new blocks. IF (careful_mod) THEN IF (c_nze .EQ. 0 .OR. k_size .EQ. 0) THEN DBCSR_ABORT("Can not call MM with LDx=0.") CYCLE END IF END IF mapped_col_size = col_size_maps(n_size) ws = stack_map(mapped_col_size, mapped_k_size, mapped_row_size) stacks_fillcount(ws) = stacks_fillcount(ws) + 1 s_dp = stacks_fillcount(ws) stacks_data(p_m, s_dp, ws) = m_size stacks_data(p_n, s_dp, ws) = n_size stacks_data(p_k, s_dp, ws) = k_size stacks_data(p_a_first, s_dp, ws) = a_blk_info(2, a_blk) stacks_data(p_b_first, s_dp, ws) = b_blk_info(2, b_blk) stacks_data(p_c_first, s_dp, ws) = offset stacks_data(p_c_blk, s_dp, ws) = c_blk_id flop = flop + INT(2*c_nze, int_8)*INT(k_size, int_8) IF (stacks_fillcount(ws) >= SIZE(stacks_data, 2)) & CALL flush_stacks(this, left=left, right=right) END DO b_blk_cycle ! b END DO a_blk_cycle ! a_col END DO a_row_cycle ! a_row END SUBROUTINE dbcsr_mm_csr_multiply_low SUBROUTINE dbcsr_mm_csr_init(this, left, right, product, & !! Initializes a multiplication cycle for new set of C-blocks. m_sizes, n_sizes, block_estimate, right_row_blk_size, & nlayers, keep_product_data) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: left, right TYPE(dbcsr_type), INTENT(INOUT) :: product INTEGER, DIMENSION(:), POINTER :: m_sizes, n_sizes INTEGER, INTENT(IN) :: block_estimate INTEGER, DIMENSION(:), INTENT(IN) :: right_row_blk_size INTEGER, OPTIONAL :: nlayers LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_csr_init' INTEGER :: default_stack, handle, istack, ithread, & k_map, k_size, m_map, m_size, n_map, & n_size, nstacks, nthreads, ps_g INTEGER, ALLOCATABLE, DIMENSION(:) :: flop_index, flop_list, most_common_k, & most_common_m, most_common_n TYPE(stack_descriptor_type), ALLOCATABLE, & DIMENSION(:) :: tmp_descr CALL timeset(routineN, handle) ithread = 0; nthreads = 1 !$ ithread = OMP_GET_THREAD_NUM(); nthreads = OMP_GET_NUM_THREADS() IF (PRESENT(left) .NEQV. PRESENT(right)) & DBCSR_ABORT("Must both left and right provided or not.") IF (PRESENT(left) .AND. PRESENT(right)) THEN ! find out if we have local_indexin IF (.NOT. right%local_indexing) & DBCSR_ABORT("Matrices must have local indexing.") IF (.NOT. left%local_indexing) & DBCSR_ABORT("Matrices must have local indexing.") END IF ! Setup the hash tables if needed ALLOCATE (this%c_hashes(product%nblkrows_local)) CALL fill_hash_tables(this%c_hashes, product, block_estimate, & row_map=array_data(product%global_rows), & col_map=array_data(product%global_cols)) ! Setup the MM stack this%nm_stacks = dbcsr_cfg%n_stacks%val this%nn_stacks = dbcsr_cfg%n_stacks%val this%nk_stacks = dbcsr_cfg%n_stacks%val nstacks = this%nm_stacks*this%nn_stacks*this%nk_stacks + 1 IF (nstacks > INT(HUGE(this%stack_map))) & DBCSR_ABORT("Too many stacks requested (global/dbcsr/n_size_*_stacks in input)") ALLOCATE (this%stacks_descr(nstacks)) ALLOCATE (this%stacks_data(dbcsr_ps_width, dbcsr_cfg%mm_stack_size%val, nstacks)) ALLOCATE (this%stacks_fillcount(nstacks)) this%stacks_fillcount(:) = 0 ALLOCATE (most_common_m(this%nm_stacks)) ALLOCATE (most_common_n(this%nn_stacks)) ALLOCATE (most_common_k(this%nk_stacks)) CALL map_most_common(m_sizes, this%m_size_maps, this%nm_stacks, & most_common_m, & max_stack_block_size, this%max_m) this%m_size_maps_size = SIZE(this%m_size_maps) CALL map_most_common(n_sizes, this%n_size_maps, this%nn_stacks, & most_common_n, & max_stack_block_size, this%max_n) this%n_size_maps_size = SIZE(this%n_size_maps) CALL map_most_common(right_row_blk_size, & this%k_size_maps, this%nk_stacks, & most_common_k, & max_stack_block_size, this%max_k) this%k_size_maps_size = SIZE(this%k_size_maps) ! Creates the stack map--a mapping from (mapped) stack block sizes ! (carrier%*_sizes) to a stack number. Triples with even one ! uncommon size will be mapped to a general, non-size-specific ! stack. ALLOCATE (this%stack_map(this%nn_stacks + 1, this%nk_stacks + 1, this%nm_stacks + 1)) default_stack = nstacks DO m_map = 1, this%nm_stacks + 1 IF (m_map .LE. this%nm_stacks) THEN m_size = most_common_m(m_map) ELSE m_size = 777 END IF DO k_map = 1, this%nk_stacks + 1 IF (k_map .LE. this%nk_stacks) THEN k_size = most_common_k(k_map) ELSE k_size = 888 END IF DO n_map = 1, this%nn_stacks + 1 IF (n_map .LE. this%nn_stacks) THEN n_size = most_common_n(n_map) ELSE n_size = 999 END IF IF (m_map .LE. this%nm_stacks & .AND. k_map .LE. this%nk_stacks & .AND. n_map .LE. this%nn_stacks) THEN ! This is the case when m, n, and k are all defined. ps_g = (m_map - 1)*this%nn_stacks*this%nk_stacks + & (k_map - 1)*this%nn_stacks + n_map ps_g = nstacks - ps_g this%stack_map(n_map, k_map, m_map) = INT(ps_g, kind=int_1) ! Also take care of the stack m, n, k descriptors this%stacks_descr(ps_g)%m = m_size this%stacks_descr(ps_g)%n = n_size this%stacks_descr(ps_g)%k = k_size this%stacks_descr(ps_g)%max_m = m_size this%stacks_descr(ps_g)%max_n = n_size this%stacks_descr(ps_g)%max_k = k_size this%stacks_descr(ps_g)%defined_mnk = .TRUE. ELSE ! This is the case when at least one of m, n, or k is ! undefined. ps_g = default_stack this%stack_map(n_map, k_map, m_map) = INT(default_stack, kind=int_1) ! Also take care of the stack m, n, k descriptors this%stacks_descr(ps_g)%m = 0 this%stacks_descr(ps_g)%n = 0 this%stacks_descr(ps_g)%k = 0 this%stacks_descr(ps_g)%max_m = this%max_m this%stacks_descr(ps_g)%max_n = this%max_n this%stacks_descr(ps_g)%max_k = this%max_k this%stacks_descr(ps_g)%defined_mnk = .FALSE. END IF END DO END DO END DO DEALLOCATE (most_common_m) DEALLOCATE (most_common_n) DEALLOCATE (most_common_k) ! sort to make the order fixed... all defined stacks first, default stack ! last. Next, sort according to flops, first stack lots of flops, last ! stack, few flops ! The default stack shall remain at the end of the gridcolumn ALLOCATE (flop_list(nstacks - 1), flop_index(nstacks - 1), tmp_descr(nstacks)) DO istack = 1, nstacks - 1 flop_list(istack) = -2*this%stacks_descr(istack)%m & *this%stacks_descr(istack)%n & *this%stacks_descr(istack)%k END DO CALL sort(flop_list, nstacks - 1, flop_index) tmp_descr(:) = this%stacks_descr DO istack = 1, nstacks - 1 this%stacks_descr(istack) = tmp_descr(flop_index(istack)) END DO DO m_map = 1, SIZE(this%stack_map, 1) DO k_map = 1, SIZE(this%stack_map, 2) map_loop: DO n_map = 1, SIZE(this%stack_map, 1) DO istack = 1, nstacks - 1 IF (this%stack_map(m_map, k_map, n_map) == flop_index(istack)) THEN this%stack_map(m_map, k_map, n_map) = INT(istack, kind=int_1) CYCLE map_loop END IF END DO END DO map_loop END DO END DO DEALLOCATE (flop_list, flop_index, tmp_descr) this%keep_product_data = keep_product_data this%product_wm => product%wms(ithread + 1) CALL dbcsr_mm_sched_init(this%sched, & product_wm=this%product_wm, & nlayers=nlayers, & keep_product_data=keep_product_data) CALL timestop(handle) END SUBROUTINE dbcsr_mm_csr_init SUBROUTINE fill_hash_tables(hashes, matrix, block_estimate, row_map, col_map) !! Fills row hashtable from an existing matrix. TYPE(hash_table_type), DIMENSION(:), INTENT(inout) :: hashes TYPE(dbcsr_type), INTENT(IN) :: matrix INTEGER :: block_estimate !! guess for the number of blocks in the product matrix, can be zero INTEGER, DIMENSION(:), INTENT(IN) :: row_map, col_map CHARACTER(len=*), PARAMETER :: routineN = 'fill_hash_tables' INTEGER :: col, handle, i, imat, n_rows, row ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) imat = 1 !$ imat = OMP_GET_THREAD_NUM() + 1 n_rows = matrix%nblkrows_local IF (SIZE(hashes) /= n_rows) & DBCSR_ABORT("Local row count mismatch") DO row = 1, n_rows ! create the hash table row with a reasonable initial size CALL hash_table_create(hashes(row), & MAX(8, (3*block_estimate)/MAX(1, n_rows))) END DO ! We avoid using the iterator because we will use the existing ! work matrix instead of the BCSR index. DO i = 1, matrix%wms(imat)%lastblk row = matrix%wms(imat)%row_i(i) col = matrix%wms(imat)%col_i(i) row = row_map(row) col = col_map(col) CALL hash_table_add(hashes(row), col, i) END DO CALL timestop(handle) END SUBROUTINE fill_hash_tables SUBROUTINE dbcsr_mm_csr_finalize(this) !! Finalizes a multiplication cycle for a set of C-blocks. TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this INTEGER :: i CALL dbcsr_mm_sched_finalize(this%sched) ! Clear hash tables DO i = 1, SIZE(this%c_hashes) CALL hash_table_release(this%c_hashes(i)) END DO DEALLOCATE (this%c_hashes) DEALLOCATE (this%stacks_descr) DEALLOCATE (this%stack_map) DEALLOCATE (this%m_size_maps) DEALLOCATE (this%n_size_maps) DEALLOCATE (this%k_size_maps) DEALLOCATE (this%stacks_fillcount) DEALLOCATE (this%stacks_data) END SUBROUTINE dbcsr_mm_csr_finalize SUBROUTINE dbcsr_mm_csr_dev2host_init(this) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this CALL dbcsr_mm_sched_dev2host_init(this%sched) END SUBROUTINE dbcsr_mm_csr_dev2host_init SUBROUTINE dbcsr_mm_csr_red3D(this, meta_buffer, data_buffer, flop, m_sizes, n_sizes, & !! Make the reduction of the 3D layers in the local csr object g2l_map_rows, g2l_map_cols, original_lastblk, & keep_sparsity) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this INTEGER, DIMENSION(:), INTENT(IN), TARGET :: meta_buffer TYPE(dbcsr_data_obj), INTENT(IN) :: data_buffer INTEGER(KIND=int_8), INTENT(INOUT) :: flop INTEGER, DIMENSION(:), INTENT(IN) :: m_sizes, n_sizes, g2l_map_rows, & g2l_map_cols INTEGER, INTENT(IN) :: original_lastblk LOGICAL, INTENT(IN) :: keep_sparsity INTEGER :: c_blk_id, iblock, ithread, lb, lb_data, & lb_meta, nblks_max, nblocks, nthreads, & nze, nze_max, ub_meta INTEGER, DIMENSION(:), POINTER :: blk_p, col_i, row_i LOGICAL :: block_exists ithread = 0; nthreads = 1 !$ ithread = OMP_GET_THREAD_NUM(); nthreads = OMP_GET_NUM_THREADS() lb_meta = meta_buffer(ithread + 1) nblocks = (meta_buffer(ithread + 2) - lb_meta)/3 ub_meta = lb_meta + nblocks row_i => meta_buffer(lb_meta + 1:ub_meta) lb_meta = ub_meta ub_meta = lb_meta + nblocks col_i => meta_buffer(lb_meta + 1:ub_meta) ! Make local indexing if needed IF (keep_sparsity) THEN DO iblock = 1, original_lastblk row_i(iblock) = g2l_map_rows(row_i(iblock)) col_i(iblock) = g2l_map_cols(col_i(iblock)) END DO END IF lb_meta = ub_meta ub_meta = lb_meta + nblocks blk_p => meta_buffer(lb_meta + 1:ub_meta) ! ! Get sizes nze_max = this%product_wm%datasize nblks_max = this%product_wm%lastblk DO iblock = 1, nblocks nze = m_sizes(row_i(iblock))*n_sizes(col_i(iblock)) IF (nze .EQ. 0) CYCLE c_blk_id = hash_table_get(this%c_hashes(row_i(iblock)), col_i(iblock)) block_exists = c_blk_id .GT. 0 IF (block_exists) CYCLE nblks_max = nblks_max + 1 nze_max = nze_max + nze END DO ! Resize buffers CALL dbcsr_data_ensure_size(this%product_wm%data_area, & nze_max, factor=default_resize_factor, nocopy=.FALSE., & zero_pad=.TRUE.) CALL ensure_array_size(this%product_wm%row_i, ub=nblks_max, & factor=default_resize_factor, nocopy=.FALSE.) CALL ensure_array_size(this%product_wm%col_i, ub=nblks_max, & factor=default_resize_factor, nocopy=.FALSE.) CALL ensure_array_size(this%product_wm%blk_p, ub=nblks_max, & factor=default_resize_factor, nocopy=.FALSE.) DO iblock = 1, nblocks nze = m_sizes(row_i(iblock))*n_sizes(col_i(iblock)) IF (nze .EQ. 0) CYCLE lb_data = blk_p(iblock) c_blk_id = hash_table_get(this%c_hashes(row_i(iblock)), col_i(iblock)) block_exists = c_blk_id .GT. 0 IF (block_exists) THEN lb = this%product_wm%blk_p(c_blk_id) CALL block_add(this%product_wm%data_area, data_buffer, & lb, lb_data, nze) flop = flop + nze ELSE lb = this%product_wm%datasize + 1 this%product_wm%lastblk = this%product_wm%lastblk + 1 this%product_wm%datasize = this%product_wm%datasize + nze c_blk_id = this%product_wm%lastblk ! assign a new c-block-id CALL hash_table_add(this%c_hashes(row_i(iblock)), col_i(iblock), c_blk_id) this%product_wm%row_i(this%product_wm%lastblk) = row_i(iblock) this%product_wm%col_i(this%product_wm%lastblk) = col_i(iblock) this%product_wm%blk_p(this%product_wm%lastblk) = lb ! CALL dbcsr_block_copy_aa(this%product_wm%data_area, data_buffer, & m_sizes(row_i(iblock)), n_sizes(col_i(iblock)), lb, lb_data) END IF END DO CALL dbcsr_mm_sched_set_orig_datasize(this%sched, this%product_wm%datasize) END SUBROUTINE dbcsr_mm_csr_red3D SUBROUTINE dbcsr_mm_csr_purge_stacks(this, left, right) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right CALL flush_stacks(this, left, right, purge=.TRUE.) CALL dbcsr_mm_sched_barrier() END SUBROUTINE dbcsr_mm_csr_purge_stacks SUBROUTINE flush_stacks(this, left, right, purge) TYPE(dbcsr_mm_csr_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right LOGICAL, INTENT(IN), OPTIONAL :: purge INTEGER :: i, min_fill, n_stacks INTEGER, DIMENSION(:, :), POINTER :: stack_data INTEGER, POINTER :: stack_fillcount TYPE(stack_descriptor_type) :: stack_descr n_stacks = SIZE(this%stacks_data, 3) min_fill = SIZE(this%stacks_data, 2)*3/4 !TODO: play with this IF (PRESENT(purge)) THEN IF (purge) min_fill = 0 END IF CALL dbcsr_mm_sched_begin_burst(this%sched) DO i = 1, n_stacks IF (this%stacks_fillcount(i) > min_fill) THEN stack_data => this%stacks_data(:, :, i) stack_fillcount => this%stacks_fillcount(i) stack_descr = this%stacks_descr(i) CALL dbcsr_mm_sched_process(this%sched, & left, right, & stack_data=stack_data, & stack_fillcount=stack_fillcount, & stack_descr=stack_descr) stack_fillcount = 0 END IF END DO CALL dbcsr_mm_sched_end_burst() END SUBROUTINE flush_stacks SUBROUTINE build_csr_index(mi, mf, ai, af, row_p, blk_info, list_index, & !! Builds and sorts a CSR index from a list index. nnorms, csr_norms, list_norms) INTEGER, INTENT(IN) :: mi, mf, ai, af INTEGER, DIMENSION(mi:mf + 1), INTENT(OUT) :: row_p INTEGER, DIMENSION(2, 1:af - ai + 1), INTENT(OUT) :: blk_info INTEGER, DIMENSION(3, 1:af), INTENT(IN) :: list_index INTEGER, INTENT(IN) :: nnorms REAL(KIND=sp), DIMENSION(1:af - ai + 1), INTENT(OUT) :: csr_norms REAL(KIND=sp), DIMENSION(:), INTENT(IN) :: list_norms LOGICAL, PARAMETER :: careful = .FALSE., dbg = .FALSE. INTEGER :: i, row INTEGER, DIMENSION(mi:mf) :: counts ! --------------------------------------------------------------------------- ! Counts blocks per row and calculates the offsets. IF (dbg) THEN WRITE (*, '(I7,1X,5(A,2(1X,I7)))') 0, "bci", mi, mf, ";", ai, af !write(*,'(3(I7))')list_index(:,ai:af) END IF counts(:) = 0 DO i = ai, af IF (careful) THEN IF (list_index(1, i) < mi) DBCSR_ABORT("Out of range") IF (list_index(1, i) > mf) DBCSR_ABORT("Out of range") END IF counts(list_index(1, i)) = counts(list_index(1, i)) + 1 END DO row_p(mi) = 0 DO i = mi + 1, mf + 1 row_p(i) = row_p(i - 1) + counts(i - 1) END DO ! Adds every block to its corresponding row. counts(:) = 0 DO i = ai, af row = list_index(1, i) counts(row) = counts(row) + 1 IF (careful) THEN IF (row_p(row) + counts(row) > af - ai + 1) DBCSR_ABORT("Out of range") IF (row_p(row) + counts(row) < 1) DBCSR_ABORT("Out of range") END IF blk_info(1, row_p(row) + counts(row)) = list_index(2, i) blk_info(2, row_p(row) + counts(row)) = list_index(3, i) IF (nnorms .GT. 0) THEN csr_norms(row_p(row) + counts(row)) = list_norms(i) END IF END DO IF (nnorms .EQ. 0) THEN csr_norms(:) = 0.0_sp END IF END SUBROUTINE build_csr_index ELEMENTAL FUNCTION my_checker_tr(row, column) RESULT(transpose) !! Determines whether a transpose must be applied !! !! Source !! This function is copied from dbcsr_dist_operations for speed reasons. INTEGER, INTENT(IN) :: row, column !! The absolute matrix row. !! The absolute matrix column. LOGICAL :: transpose transpose = BTEST(column + row, 0) .EQV. column .GE. row END FUNCTION my_checker_tr #include "utils/dbcsr_hash_table.f90" END MODULE dbcsr_mm_csr dbcsr-2.8.0/src/mm/dbcsr_mm_dist_operations.F000066400000000000000000001343401472627742600212270ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_dist_operations !! DBCSR operations on distributions related to matrix multiplication USE dbcsr_array_types, ONLY: & array_data, array_equality, array_exists, array_hold, array_i1d_obj, array_new, & array_nullify, array_release, array_size USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_has_threads, dbcsr_distribution_hold, & dbcsr_distribution_make_threads, dbcsr_distribution_mp, dbcsr_distribution_ncols, & dbcsr_distribution_new, dbcsr_distribution_no_threads, dbcsr_distribution_nrows, & dbcsr_distribution_release, dbcsr_distribution_row_dist, dbcsr_distribution_thread_dist USE dbcsr_dist_operations, ONLY: dbcsr_get_local_cols, & dbcsr_get_local_rows, & find_all_local_elements, & rebin_distribution USE dbcsr_methods, ONLY: dbcsr_distribution, & dbcsr_release_locals USE dbcsr_mp_methods, ONLY: dbcsr_mp_mypcol, & dbcsr_mp_myprow, & dbcsr_mp_npcols, & dbcsr_mp_nprows USE dbcsr_toollib, ONLY: gcd USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_imagedistribution_obj, dbcsr_mp_obj, dbcsr_slot_home_pcol, & dbcsr_slot_home_prow, dbcsr_slot_home_vpcol, dbcsr_slot_home_vprow, & dbcsr_slot_nblkcols_local, dbcsr_slot_nblkrows_local, dbcsr_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE INTEGER :: idid = 0 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_dist_operations' PUBLIC :: dbcsr_create_image_dist, dbcsr_make_dists_dense PUBLIC :: image_calculator, make_sizes_dense PUBLIC :: dbcsr_reset_locals, dbcsr_reset_vlocals PUBLIC :: dbcsr_get_local_vrows, dbcsr_get_local_vcols LOGICAL, PARAMETER :: careful_mod = .FALSE. LOGICAL, PARAMETER :: debug_mod = .FALSE. CONTAINS SUBROUTINE dbcsr_create_image_dist(imgdist, dist, & match_row_pdist, match_row_idist, match_row_nbins, & match_col_pdist, match_col_idist, match_col_nbins, & nimages_rows, nimages_cols) !! Creates an image distribution given the other compatibility images TYPE(dbcsr_imagedistribution_obj), INTENT(OUT) :: imgdist !! distribution repetition TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist !! distribution for which to form the image distribution INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: match_row_pdist, match_row_idist !! match the new row distribution to this row distribution !! match the row distribution to these row images INTEGER, INTENT(IN) :: match_row_nbins !! number of bins in the distribution to match the local rows INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: match_col_pdist, match_col_idist !! match the new column distribution to this column distribution !! match the new column distribution to these column images INTEGER, INTENT(IN) :: match_col_nbins, nimages_rows, & nimages_cols !! number of bins in the distribution to match the local columns CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_create_image_dist' INTEGER :: ncols, npcols, nprows, nrows INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_data, col_img_data, col_vdist, & row_dist_data, row_img_data, row_vdist LOGICAL :: new_col_dist, new_row_dist TYPE(dbcsr_distribution_obj) :: new_dist TYPE(dbcsr_mp_obj) :: mp_env ! --------------------------------------------------------------------------- idid = idid + 1 ALLOCATE (imgdist%i) imgdist%i%refcount = 1 imgdist%i%id = idid mp_env = dbcsr_distribution_mp(dist) ! Determine the factors. nrows = dbcsr_distribution_nrows(dist) ncols = dbcsr_distribution_ncols(dist) nprows = dbcsr_mp_nprows(mp_env) npcols = dbcsr_mp_npcols(mp_env) IF (debug_mod) WRITE (*, '(1X,A,I5,"x",I5)') routineN//"pgrid", & nprows, npcols ! ! Create the new row distribution and row image distribution imgdist%i%row_decimation = nimages_rows/nprows imgdist%i%row_multiplicity = nimages_rows/gcd(nimages_rows, match_row_nbins) new_row_dist = .FALSE. ! IF (debug_mod) WRITE (*, *) routineN//'row decimation, multiplicity', & imgdist%i%row_decimation, imgdist%i%row_multiplicity IF (debug_mod) WRITE (*, *) routineN//" nprows, match prows", nprows, match_row_nbins ALLOCATE (row_img_data(nrows)) ALLOCATE (row_vdist(nrows)) ! IF (imgdist%i%row_decimation .EQ. 1 .AND. imgdist%i%row_multiplicity .EQ. 1 .AND. & .NOT. PRESENT(match_row_pdist)) THEN row_dist_data => dbcsr_distribution_row_dist(dist) row_img_data(:) = 1 ELSE IF (PRESENT(match_row_pdist)) THEN ALLOCATE (row_dist_data(nrows)) new_row_dist = .TRUE. IF (PRESENT(match_row_idist)) THEN CALL rebin_imaged_distribution(row_dist_data, row_img_data, & match_row_pdist, match_row_idist, & nprows, & imgdist%i%row_multiplicity, imgdist%i%row_decimation) ELSE CALL rebin_distribution(row_dist_data, row_img_data, & match_row_pdist, & nprows, & imgdist%i%row_multiplicity, imgdist%i%row_decimation) END IF ELSE row_dist_data => dbcsr_distribution_row_dist(dist) CALL reimage_distribution(row_img_data, & row_dist_data, nprows, imgdist%i%row_decimation) END IF END IF CALL make_vdistribution(nrows, row_vdist, row_dist_data, & imgdist%i%row_decimation, row_img_data) CALL array_new(imgdist%i%vrow_dist, row_vdist, gift=.TRUE.) ! ! Create the new column distribution and column image distribution imgdist%i%col_decimation = nimages_cols/npcols imgdist%i%col_multiplicity = nimages_cols/gcd(nimages_cols, match_col_nbins) new_col_dist = .FALSE. ! IF (debug_mod) WRITE (*, *) routineN//'col decimation, multiplicity', & imgdist%i%col_decimation, imgdist%i%col_multiplicity IF (debug_mod) WRITE (*, *) routineN//" npcols, match pcols", npcols, match_col_nbins ALLOCATE (col_img_data(ncols)) ALLOCATE (col_vdist(ncols)) ! IF (imgdist%i%col_decimation .EQ. 1 .AND. imgdist%i%col_multiplicity .EQ. 1 .AND. & .NOT. PRESENT(match_col_pdist)) THEN col_dist_data => dbcsr_distribution_col_dist(dist) col_img_data(:) = 1 ELSE IF (PRESENT(match_col_pdist)) THEN ALLOCATE (col_dist_data(ncols)) new_col_dist = .TRUE. IF (PRESENT(match_col_idist)) THEN CALL rebin_imaged_distribution(col_dist_data, col_img_data, & match_col_pdist, match_col_idist, & npcols, & imgdist%i%col_multiplicity, imgdist%i%col_decimation) ELSE CALL rebin_distribution(col_dist_data, col_img_data, & match_col_pdist, & npcols, & imgdist%i%col_multiplicity, imgdist%i%col_decimation) END IF ELSE col_dist_data => dbcsr_distribution_col_dist(dist) CALL reimage_distribution(col_img_data, & col_dist_data, & npcols, imgdist%i%col_decimation) END IF END IF CALL make_vdistribution(ncols, col_vdist, col_dist_data, & imgdist%i%col_decimation, col_img_data) CALL array_new(imgdist%i%vcol_dist, col_vdist, gift=.TRUE.) ! ! Copy the row & column distribution from old distribution IF (new_row_dist .AND. new_col_dist) THEN CALL dbcsr_distribution_new(new_dist, & mp_env, & row_dist_data, col_dist_data, & reuse_arrays=.TRUE.) ELSE CALL dbcsr_distribution_new(new_dist, & mp_env, & row_dist_data, col_dist_data) IF (new_row_dist) DEALLOCATE (row_dist_data) IF (new_col_dist) DEALLOCATE (col_dist_data) END IF ! Now finish the distribution image. imgdist%i%main = new_dist CALL array_new(imgdist%i%col_image, col_img_data, gift=.TRUE.) CALL array_new(imgdist%i%row_image, row_img_data, gift=.TRUE.) ! imgdist%i%has_other_vl_rows = .FALSE. imgdist%i%has_other_vl_cols = .FALSE. imgdist%i%has_global_vrow_map = .FALSE. imgdist%i%has_global_vcol_map = .FALSE. ! !$ IF (dbcsr_distribution_has_threads(dist)) THEN !$ imgdist%i%main%d%num_threads = dist%d%num_threads !$ imgdist%i%main%d%has_thread_dist = .TRUE. !$ imgdist%i%main%d%thread_dist = dist%d%thread_dist !$ CALL array_hold(imgdist%i%main%d%thread_dist) !$ END IF END SUBROUTINE dbcsr_create_image_dist SUBROUTINE dbcsr_new_image_dist(imgdist, dist, & template) TYPE(dbcsr_imagedistribution_obj), INTENT(OUT) :: imgdist TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: template ! --------------------------------------------------------------------------- idid = idid + 1 ALLOCATE (imgdist%i) imgdist%i%refcount = 1 imgdist%i%id = idid imgdist%i%row_decimation = template%i%row_decimation imgdist%i%row_multiplicity = template%i%row_multiplicity imgdist%i%col_decimation = template%i%col_decimation imgdist%i%col_multiplicity = template%i%col_multiplicity ! NULLIFY (imgdist%i%other_vl_rows) NULLIFY (imgdist%i%other_vl_cols) CALL array_nullify(imgdist%i%global_vrow_map) CALL array_nullify(imgdist%i%global_vcol_map) imgdist%i%has_other_vl_rows = .FALSE. imgdist%i%has_other_vl_cols = .FALSE. imgdist%i%has_global_vrow_map = .FALSE. imgdist%i%has_global_vcol_map = .FALSE. ! imgdist%i%main = dist CALL dbcsr_distribution_hold(imgdist%i%main) ! END SUBROUTINE dbcsr_new_image_dist SUBROUTINE dbcsr_make_dists_dense(product_dist, left_rdist, right_rdist, & !! Prepares distributions for making dense matrices. dense_product_dist, dense_left_rdist, dense_right_rdist, & partial, & m_map, k_vmap, n_map, & old_m_sizes) TYPE(dbcsr_distribution_obj), INTENT(IN) :: product_dist TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: left_rdist, right_rdist TYPE(dbcsr_distribution_obj), INTENT(OUT) :: dense_product_dist TYPE(dbcsr_imagedistribution_obj), INTENT(OUT) :: dense_left_rdist, dense_right_rdist LOGICAL, INTENT(IN) :: partial TYPE(array_i1d_obj), INTENT(OUT) :: m_map, k_vmap, n_map TYPE(array_i1d_obj), INTENT(IN) :: old_m_sizes CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_dists_dense' INTEGER :: error_handle, i, j, k_nbins, m_nbins, & n_nbins, nthreads INTEGER, DIMENSION(:), POINTER :: tdist TYPE(array_i1d_obj) :: new_k_idist, new_k_pdist, new_k_vdist, & new_m_dist, new_m_sizes, new_n_dist, & old_k_vdist, old_m_dist, old_n_dist TYPE(dbcsr_distribution_obj) :: dense_left_dist, dense_right_dist ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! IF (.NOT. dbcsr_distribution_has_threads(product_dist)) & DBCSR_ABORT("Product distribution must have threads.") tdist => array_data(dbcsr_distribution_thread_dist(product_dist)) old_m_dist = product_dist%d%row_dist_block old_n_dist = product_dist%d%col_dist_block old_k_vdist = right_rdist%i%vrow_dist m_nbins = dbcsr_mp_nprows(product_dist%d%mp_env) n_nbins = dbcsr_mp_npcols(product_dist%d%mp_env) k_nbins = dbcsr_mp_nprows(right_rdist%i%main%d%mp_env)*right_rdist%i%row_decimation IF (.NOT. array_equality(old_k_vdist, left_rdist%i%vcol_dist)) & DBCSR_ABORT("k distribution mismatch") nthreads = product_dist%d%num_threads ! IF (partial) THEN new_m_dist = old_m_dist CALL array_hold(new_m_dist) new_n_dist = old_n_dist CALL array_hold(new_n_dist) dense_product_dist = product_dist CALL dbcsr_distribution_hold(dense_product_dist) CALL array_new(m_map, (/(i, i=1, array_size(new_m_dist))/), lb=1) CALL array_new(n_map, (/(i, i=1, array_size(new_n_dist))/), lb=1) ELSE CALL dbcsr_make_1dist_dense(m_nbins, old_m_dist, new_m_dist, m_map, & nthreads, tdist) CALL dbcsr_make_1dist_dense(n_nbins, old_n_dist, new_n_dist, n_map, 0) CALL dbcsr_distribution_new(dense_product_dist, product_dist%d%mp_env, & new_m_dist, new_n_dist) CALL make_sizes_dense(old_m_sizes, m_map, array_size(new_m_dist), new_m_sizes) CALL dbcsr_distribution_make_threads(dense_product_dist, & array_data(new_m_sizes)) CALL array_release(new_m_sizes) tdist => array_data(dbcsr_distribution_thread_dist(dense_product_dist)) ! Resets the thread distribution to be in-order. DO i = 1, m_nbins tdist((i - 1)*nthreads + 1:(i)*nthreads) = (/(j, j=0, nthreads - 1)/) END DO END IF ! CALL dbcsr_make_1dist_dense(k_nbins, old_k_vdist, new_k_vdist, k_vmap, 0) CALL v_to_p_i_dist_o(new_k_vdist, & left_rdist%i%col_decimation, new_k_pdist, new_k_idist) ! Left CALL dbcsr_distribution_new(dense_left_dist, left_rdist%i%main%d%mp_env, & new_m_dist, new_k_pdist) CALL dbcsr_distribution_no_threads(dense_left_dist) dense_left_dist%d%thread_dist = dbcsr_distribution_thread_dist(dense_product_dist) CALL array_hold(dense_left_dist%d%thread_dist) dense_left_dist%d%has_thread_dist = .TRUE. CALL dbcsr_new_image_dist(dense_left_rdist, dense_left_dist, left_rdist) CALL dbcsr_distribution_release(dense_left_dist) CALL array_new(dense_left_rdist%i%row_image, & (/(1, i=1, array_size(new_m_dist))/), lb=1) dense_left_rdist%i%col_image = new_k_idist CALL array_hold(new_k_idist) dense_left_rdist%i%vrow_dist = new_m_dist CALL array_hold(new_m_dist) dense_left_rdist%i%vcol_dist = new_k_vdist CALL array_hold(new_k_vdist) ! CALL array_release(new_k_pdist) CALL array_release(new_k_idist) ! Right CALL v_to_p_i_dist_o(new_k_vdist, & right_rdist%i%row_decimation, new_k_pdist, new_k_idist) CALL dbcsr_distribution_new(dense_right_dist, right_rdist%i%main%d%mp_env, & new_k_pdist, new_n_dist) CALL dbcsr_new_image_dist(dense_right_rdist, dense_right_dist, right_rdist) CALL dbcsr_distribution_release(dense_right_dist) CALL array_new(dense_right_rdist%i%col_image, & (/(1, i=1, array_size(new_n_dist))/), lb=1) dense_right_rdist%i%row_image = new_k_idist CALL array_hold(new_k_idist) dense_right_rdist%i%vrow_dist = new_k_vdist CALL array_hold(new_k_vdist) dense_right_rdist%i%vcol_dist = new_n_dist CALL array_hold(new_n_dist) ! CALL array_release(new_k_idist) CALL array_release(new_k_pdist) CALL array_release(new_m_dist) CALL array_release(new_n_dist) CALL array_release(new_k_vdist) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_make_dists_dense SUBROUTINE dbcsr_reset_locals(matrix) !! Resets local rows, columns to the correct arrays and values. TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, PARAMETER :: dbg = .FALSE. TYPE(dbcsr_distribution_obj) :: dist ! --------------------------------------------------------------------------- dist = dbcsr_distribution(matrix) CALL dbcsr_release_locals(matrix) ! Rows IF (dbg) & WRITE (*, *) "reset local rows for ", TRIM(matrix%name), & matrix%nblkrows_local, "prow", matrix%index(dbcsr_slot_home_prow), & dbcsr_mp_myprow(dbcsr_distribution_mp(matrix%dist)) CALL dbcsr_get_local_rows(dist, matrix%local_rows, & matrix%index(dbcsr_slot_home_prow)) CALL array_hold(matrix%local_rows) IF (dbg) WRITE (*, *) "local rows", matrix%local_rows%low%data matrix%nblkrows_local = array_size(matrix%local_rows) CALL dbcsr_get_global_row_map(dist, matrix%global_rows) CALL array_hold(matrix%global_rows) matrix%has_local_rows = .TRUE. matrix%has_global_rows = .TRUE. ! Columns IF (dbg) & WRITE (*, *) "reset local cols for ", TRIM(matrix%name), & matrix%nblkcols_local, "pcol", matrix%index(dbcsr_slot_home_pcol), & dbcsr_mp_mypcol(dbcsr_distribution_mp(matrix%dist)) CALL dbcsr_get_local_cols(dist, matrix%local_cols, & matrix%index(dbcsr_slot_home_pcol)) CALL array_hold(matrix%local_cols) IF (dbg) WRITE (*, *) "local cols", matrix%local_cols%low%data matrix%nblkcols_local = array_size(matrix%local_cols) CALL dbcsr_get_global_col_map(dist, matrix%global_cols) CALL array_hold(matrix%global_cols) matrix%has_local_cols = .TRUE. matrix%has_global_cols = .TRUE. ! END SUBROUTINE dbcsr_reset_locals SUBROUTINE dbcsr_reset_vlocals(matrix, imgdist, do_rows) !! Resets local rows, columns to the correct arrays and values !! for images. TYPE(dbcsr_type), INTENT(INOUT) :: matrix TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist LOGICAL, INTENT(IN), OPTIONAL :: do_rows LOGICAL :: my_do_rows ! --------------------------------------------------------------------------- CALL dbcsr_release_locals(matrix) my_do_rows = .TRUE. IF (PRESENT(do_rows)) my_do_rows = do_rows ! Rows IF (.NOT. PRESENT(do_rows) .OR. my_do_rows) THEN CALL dbcsr_get_local_vrows(imgdist, matrix%local_rows, & matrix%index(dbcsr_slot_home_vprow)) ELSE matrix%local_rows = imgdist%i%main%d%local_rows END IF CALL array_hold(matrix%local_rows) matrix%has_local_rows = .TRUE. matrix%nblkrows_local = array_size(matrix%local_rows) matrix%index(dbcsr_slot_nblkrows_local) = array_size(matrix%local_rows) CALL dbcsr_get_global_vrow_map(imgdist, matrix%global_rows) CALL array_hold(matrix%global_rows) matrix%has_global_rows = .TRUE. ! Columns IF (.NOT. PRESENT(do_rows) .OR. .NOT. my_do_rows) THEN CALL dbcsr_get_local_vcols(imgdist, matrix%local_cols, & matrix%index(dbcsr_slot_home_vpcol)) ELSE matrix%local_cols = imgdist%i%main%d%local_cols END IF CALL array_hold(matrix%local_cols) matrix%has_local_cols = .TRUE. matrix%nblkcols_local = array_size(matrix%local_cols) matrix%index(dbcsr_slot_nblkcols_local) = array_size(matrix%local_cols) CALL dbcsr_get_global_vcol_map(imgdist, matrix%global_cols) CALL array_hold(matrix%global_cols) matrix%has_global_cols = .TRUE. END SUBROUTINE dbcsr_reset_vlocals SUBROUTINE dbcsr_get_local_vrows(imgdist, local_vrows, local_vprow) !! Determines mapping from local to global virtual process rows TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist !! image distribution TYPE(array_i1d_obj), INTENT(OUT) :: local_vrows !! local rows INTEGER, INTENT(IN) :: local_vprow !! the local virtual process row CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_local_vrows' INTEGER :: el, error_handle, nvprows, vprow INTEGER, ALLOCATABLE, DIMENSION(:) :: itmp, nle INTEGER, DIMENSION(:), POINTER :: vrow_dist IF (careful_mod) CALL timeset(routineN, error_handle) ! If the current local row mappings do not exist, create them. IF (.NOT. imgdist%i%has_other_vl_rows) THEN imgdist%i%has_other_vl_rows = .TRUE. nvprows = dbcsr_mp_nprows(dbcsr_distribution_mp(imgdist%i%main)) & *imgdist%i%row_decimation ALLOCATE (imgdist%i%other_vl_rows(0:nvprows - 1)) ALLOCATE (nle(0:nvprows - 1)) vrow_dist => array_data(imgdist%i%vrow_dist) ! Count the number of local elements per row. nle(:) = 0 DO el = 1, SIZE(vrow_dist) vprow = vrow_dist(el) nle(vprow) = nle(vprow) + 1 END DO DO vprow = 0, nvprows - 1 ALLOCATE (itmp(nle(vprow))) itmp = 0 CALL array_new(imgdist%i%other_vl_rows(vprow), & itmp, lb=1) DEALLOCATE (itmp) END DO DEALLOCATE (nle) CALL find_all_local_elements(imgdist%i%other_vl_rows, vrow_dist, nvprows) ELSE IF (careful_mod .AND. .NOT. ASSOCIATED(imgdist%i%other_vl_rows)) & DBCSR_ABORT("Local rows mapping does not exist.") END IF local_vrows = imgdist%i%other_vl_rows(local_vprow) IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_local_vrows SUBROUTINE dbcsr_get_local_vcols(imgdist, local_vcols, local_vpcol) !! Determines mapping from local to global virtual process columns TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist !! image distribution TYPE(array_i1d_obj), INTENT(OUT) :: local_vcols !! local columns INTEGER, INTENT(IN) :: local_vpcol !! the local virtual process column CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_local_vcols' INTEGER :: el, error_handle, nvpcols, vpcol INTEGER, ALLOCATABLE, DIMENSION(:) :: nle INTEGER, DIMENSION(:), POINTER :: itmp, vcol_dist IF (careful_mod) CALL timeset(routineN, error_handle) ! If the current local col mappings do not exist, create them. IF (.NOT. imgdist%i%has_other_vl_cols) THEN imgdist%i%has_other_vl_cols = .TRUE. nvpcols = dbcsr_mp_npcols(dbcsr_distribution_mp(imgdist%i%main)) & *imgdist%i%col_decimation ALLOCATE (imgdist%i%other_vl_cols(0:nvpcols - 1)) ALLOCATE (nle(0:nvpcols - 1)) vcol_dist => array_data(imgdist%i%vcol_dist) ! Count the number of local elements per col. nle(:) = 0 DO el = 1, SIZE(vcol_dist) vpcol = vcol_dist(el) nle(vpcol) = nle(vpcol) + 1 END DO DO vpcol = 0, nvpcols - 1 ALLOCATE (itmp(nle(vpcol))) itmp = 0 CALL array_new(imgdist%i%other_vl_cols(vpcol), & itmp, lb=1) DEALLOCATE (itmp) END DO DEALLOCATE (nle) CALL find_all_local_elements(imgdist%i%other_vl_cols, vcol_dist, nvpcols) ELSE IF (careful_mod .AND. .NOT. ASSOCIATED(imgdist%i%other_vl_cols)) & DBCSR_ABORT("Local cols mapping does not exist.") END IF local_vcols = imgdist%i%other_vl_cols(local_vpcol) IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_local_vcols SUBROUTINE image_calculator(image_dist, & prow, rowi, pcol, coli, vprow, vpcol, & myprow, mypcol, myrowi, mycoli, myvprow, myvpcol, & vprow_shift, vpcol_shift, & shifting) !! Transform between virtual process rows/columns and actual process rows/columns and images therein. !! !! Shifting !! (L)eft and (R)ight shifting are "shifts from", (l)eft and (r)ight !! are "shifts to". A caller (or the my* specifications) would use !! L/R to see which data he has (i.e., from where his data was !! shifted). To see where the caller's data goes to, use l/r. TYPE(dbcsr_imagedistribution_obj), INTENT(IN) :: image_dist INTEGER, INTENT(OUT), OPTIONAL :: prow, rowi, pcol, coli, vprow, vpcol INTEGER, INTENT(IN), OPTIONAL :: myprow, mypcol, myrowi, mycoli, myvprow, & myvpcol, vprow_shift, vpcol_shift CHARACTER, INTENT(IN), OPTIONAL :: shifting INTEGER :: col_mult, my_pcol, my_prow, ncol_images, & npcols, nprows, nrow_images, nvpcols, & nvprows, row_mult, vcol, vrow TYPE(dbcsr_mp_obj) :: mp ! --------------------------------------------------------------------------- IF (careful_mod .AND. .NOT. PRESENT(myvprow) .AND. .NOT. PRESENT(mycoli)) THEN CALL dbcsr_abort(__LOCATION__, & "Must specify either (process row and row image) or (virtual process row)") END IF IF (careful_mod .AND. .NOT. PRESENT(myvpcol) .AND. .NOT. PRESENT(mycoli)) THEN CALL dbcsr_abort(__LOCATION__, & "Must specify either (process col and col image) or (virtual process col)") END IF ! mp = image_dist%i%main%d%mp_env nprows = SIZE(mp%mp%pgrid, 1) npcols = SIZE(mp%mp%pgrid, 2) nrow_images = image_dist%i%row_decimation ncol_images = image_dist%i%col_decimation row_mult = image_dist%i%row_multiplicity col_mult = image_dist%i%col_multiplicity nvprows = nprows*nrow_images nvpcols = npcols*ncol_images ! IF (PRESENT(myprow)) THEN my_prow = myprow ELSE my_prow = mp%mp%myprow END IF IF (PRESENT(mypcol)) THEN my_pcol = mypcol ELSE my_pcol = mp%mp%mypcol END IF ! IF (.NOT. PRESENT(myvprow)) THEN vrow = my_prow*nrow_images + myrowi - 1 ELSE vrow = myvprow END IF IF (.NOT. PRESENT(myvpcol)) THEN vcol = my_pcol*ncol_images + mycoli - 1 ELSE vcol = myvpcol END IF ! IF (PRESENT(vprow_shift)) vrow = vrow + vprow_shift IF (PRESENT(vpcol_shift)) vcol = vcol + vpcol_shift IF (PRESENT(shifting)) THEN SELECT CASE (shifting) CASE ('R') vrow = vrow + my_pcol*row_mult CASE ('L') vcol = vcol + my_prow*col_mult CASE ('r') vrow = vrow - my_pcol*row_mult CASE ('l') vcol = vcol - my_prow*col_mult END SELECT END IF vrow = MODULO(vrow, nvprows) vcol = MODULO(vcol, nvpcols) IF (PRESENT(prow)) prow = vrow/nrow_images IF (PRESENT(rowi)) rowi = MODULO(vrow, nrow_images) + 1 IF (PRESENT(pcol)) pcol = vcol/ncol_images IF (PRESENT(coli)) coli = MODULO(vcol, ncol_images) + 1 IF (PRESENT(vprow)) vprow = vrow IF (PRESENT(vpcol)) vpcol = vcol END SUBROUTINE image_calculator SUBROUTINE make_sizes_dense(old_sizes, mapping, nel_new, new_sizes) !! Matches row/block sizes and offsets to a given distribution !! @note Used for making matrices dense/undense TYPE(array_i1d_obj), INTENT(IN) :: old_sizes, mapping INTEGER, INTENT(IN) :: nel_new TYPE(array_i1d_obj), INTENT(OUT) :: new_sizes INTEGER :: el, nel_old INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: map, new_s, old_s ! --------------------------------------------------------------------------- map => array_data(mapping) old_s => array_data(old_sizes) nel_old = array_size(old_sizes) ALLOCATE (new_s(nel_new)) new_s(:) = 0 DO el = 1, nel_old new_s(map(el)) = new_s(map(el)) + old_s(el) END DO CALL array_new(new_sizes, new_s, gift=.TRUE.) END SUBROUTINE make_sizes_dense SUBROUTINE dbcsr_make_1dist_dense(nbins, old_dist, dense_dist, dist_map, nsubdist, subdist) !! Makes a 1-D distribution dense. INTEGER, INTENT(IN) :: nbins !! Number of bins in the main distribution TYPE(array_i1d_obj), INTENT(IN) :: old_dist !! Current distribution TYPE(array_i1d_obj), INTENT(OUT) :: dense_dist, dist_map !! Dense distribution !! Map from current to dense distribution INTEGER, INTENT(IN) :: nsubdist !! Number of bins in the subdistribution INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: subdist !! Subdistribution INTEGER :: b, i, n_new_bins INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: dense, map, old_d ! --------------------------------------------------------------------------- IF (nsubdist .EQ. 0) THEN n_new_bins = nbins ELSE n_new_bins = nbins*nsubdist END IF old_d => array_data(old_dist) ALLOCATE (dense(n_new_bins)) ALLOCATE (map(array_size(old_dist))) ! IF (nsubdist .EQ. 0) THEN dense(:) = (/(b, b=0, n_new_bins - 1)/) map(:) = old_d(:) + 1 ELSE DO i = 1, nbins dense((i - 1)*nsubdist + 1:(i)*nsubdist) = i - 1 END DO map(:) = old_d(:)*nsubdist + subdist(:) + 1 END IF ! CALL array_new(dense_dist, dense, gift=.TRUE.) CALL array_new(dist_map, map, gift=.TRUE.) END SUBROUTINE dbcsr_make_1dist_dense pure SUBROUTINE v_to_p_i_dist(nel, vdist, nim, pdist, idist) !! Converts virtual 1-D distribution to process and image INTEGER, INTENT(in) :: nel INTEGER, DIMENSION(1:nel), INTENT(in) :: vdist INTEGER, INTENT(in) :: nim INTEGER, DIMENSION(1:nel), INTENT(out) :: pdist, idist INTEGER :: i DO i = 1, nel pdist(i) = vdist(i)/nim idist(i) = MOD(vdist(i), nim) + 1 END DO END SUBROUTINE v_to_p_i_dist SUBROUTINE v_to_p_i_dist_o(vdist, nim, pdist, idist) TYPE(array_i1d_obj), INTENT(in) :: vdist INTEGER, INTENT(in) :: nim TYPE(array_i1d_obj), INTENT(out) :: pdist, idist INTEGER :: nel INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: id, pd, vd nel = array_size(vdist) vd => array_data(vdist) ALLOCATE (pd(nel), id(nel)) CALL v_to_p_i_dist(nel, vd, nim, pd, id) CALL array_new(pdist, pd, gift=.TRUE.) CALL array_new(idist, id, gift=.TRUE.) END SUBROUTINE v_to_p_i_dist_o SUBROUTINE dbcsr_get_global_row_map(dist, row_map) !! Determines mapping from global to local rows TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist !! mapping for this distribution TYPE(array_i1d_obj), INTENT(OUT) :: row_map !! mapping to local rows CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_global_row_map' INTEGER :: error_handle, nprows INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: rmap, row_dist CALL timeset(routineN, error_handle) ! If the current local row mappings do not exist, create them. IF (.NOT. dist%d%has_global_row_map) THEN row_dist => dbcsr_distribution_row_dist(dist) ALLOCATE (rmap(SIZE(row_dist))) nprows = dbcsr_mp_nprows(dbcsr_distribution_mp(dist)) CALL map_all_local_elements(rmap, row_dist, nprows) CALL array_new(dist%d%global_row_map, rmap, gift=.TRUE.) dist%d%has_global_row_map = .TRUE. ELSE IF (careful_mod .AND. .NOT. array_exists(dist%d%global_row_map)) & DBCSR_ABORT("Row map does not exist.") END IF row_map = dist%d%global_row_map CALL timestop(error_handle) END SUBROUTINE dbcsr_get_global_row_map SUBROUTINE dbcsr_get_global_col_map(dist, col_map) !! Determines mapping from global to local columns TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dist !! mapping for this distribution TYPE(array_i1d_obj), INTENT(OUT) :: col_map !! mapping to local columns CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_global_col_map' INTEGER :: error_handle, npcols INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cmap, col_dist CALL timeset(routineN, error_handle) ! If the current local col mappings do not exist, create them. IF (.NOT. dist%d%has_global_col_map) THEN col_dist => dbcsr_distribution_col_dist(dist) ALLOCATE (cmap(SIZE(col_dist))) npcols = dbcsr_mp_npcols(dbcsr_distribution_mp(dist)) CALL map_all_local_elements(cmap, col_dist, npcols) CALL array_new(dist%d%global_col_map, cmap, gift=.TRUE.) dist%d%has_global_col_map = .TRUE. ELSE IF (careful_mod .AND. .NOT. array_exists(dist%d%global_col_map)) & DBCSR_ABORT("Column map does not exist.") END IF col_map = dist%d%global_col_map CALL timestop(error_handle) END SUBROUTINE dbcsr_get_global_col_map SUBROUTINE dbcsr_get_global_vrow_map(imgdist, vrow_map) !! Determines mapping from global to virtual local rows TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist !! mapping for this image distribution TYPE(array_i1d_obj), INTENT(OUT) :: vrow_map !! mapping to local rows CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_global_vrow_map' INTEGER :: error_handle, nvprows INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: rmap, vrow_dist IF (careful_mod) CALL timeset(routineN, error_handle) ! If the current local row mappings do not exist, create them. IF (.NOT. imgdist%i%has_global_vrow_map) THEN vrow_dist => array_data(imgdist%i%vrow_dist) ALLOCATE (rmap(SIZE(vrow_dist))) nvprows = dbcsr_mp_nprows(dbcsr_distribution_mp(imgdist%i%main)) & *imgdist%i%row_decimation CALL map_all_local_elements(rmap, vrow_dist, nvprows) CALL array_new(imgdist%i%global_vrow_map, rmap, gift=.TRUE.) imgdist%i%has_global_vrow_map = .TRUE. ELSE IF (careful_mod .AND. .NOT. array_exists(imgdist%i%global_vrow_map)) & DBCSR_ABORT("Row map does not exist.") END IF vrow_map = imgdist%i%global_vrow_map IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_global_vrow_map SUBROUTINE dbcsr_get_global_vcol_map(imgdist, vcol_map) !! Determines mapping from global to virtual local columns TYPE(dbcsr_imagedistribution_obj), INTENT(INOUT) :: imgdist !! mapping for this image distribution TYPE(array_i1d_obj), INTENT(OUT) :: vcol_map !! mapping to local columns CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_global_vcol_map' INTEGER :: error_handle, nvpcols INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: rmap, vcol_dist IF (careful_mod) CALL timeset(routineN, error_handle) ! If the current local col mappings do not exist, create them. IF (.NOT. imgdist%i%has_global_vcol_map) THEN vcol_dist => array_data(imgdist%i%vcol_dist) ALLOCATE (rmap(SIZE(vcol_dist))) nvpcols = dbcsr_mp_npcols(dbcsr_distribution_mp(imgdist%i%main)) & *imgdist%i%col_decimation CALL map_all_local_elements(rmap, vcol_dist, nvpcols) CALL array_new(imgdist%i%global_vcol_map, rmap, gift=.TRUE.) imgdist%i%has_global_vcol_map = .TRUE. ELSE IF (careful_mod .AND. .NOT. array_exists(imgdist%i%global_vcol_map)) & DBCSR_ABORT("Col map does not exist.") END IF vcol_map = imgdist%i%global_vcol_map IF (careful_mod) CALL timestop(error_handle) END SUBROUTINE dbcsr_get_global_vcol_map PURE SUBROUTINE map_all_local_elements(global_elements, & bin_distribution, nbins) !! Points to local virtual elements. !! All elements are mapped at once. Therefore an entry in the !! resulting array can be used as a lookup index for any of the local !! element arrays. The distribution itself tells into which array to !! look. INTEGER, DIMENSION(:), INTENT(OUT) :: global_elements !! enumerated local elements INTEGER, DIMENSION(:), INTENT(IN) :: bin_distribution !! distribution of elements to bins INTEGER, INTENT(IN) :: nbins !! number of bins INTEGER :: bin, el INTEGER, DIMENSION(0:nbins - 1) :: nlve nlve(:) = 0 DO el = 1, SIZE(bin_distribution) bin = bin_distribution(el) nlve(bin) = nlve(bin) + 1 global_elements(el) = nlve(bin) END DO END SUBROUTINE map_all_local_elements SUBROUTINE reimage_distribution(images, my_bins, & nbins, nimages) !! Makes new distribution with decimation and multiplicity !! Multiplicity is being ignored, maybe this is a bug !! !! Definition of multiplicity and nimages !! Multiplicity and decimation (number of images) are used to !! match process grid coordinates on non-square process !! grids. Given source_nbins and target_nbins, their relation is !! source_nbins * target_multiplicity !! = target_nbins * target_nimages. !! It is best when both multiplicity and nimages are small. To !! get these two factors, then, one can use the following formulas: !! nimages = lcm(source_nbins, target_nbins) / target_nbins !! multiplicity = target_nbins / gcd(source_nbins, target_nbins) !! from the target's point of view (nimages = target_nimages). !! !! Mapping !! The new distribution comprises of real bins and images within !! bins. These can be view as target_nbins*nimages virtual !! columns. These same virtual columns are also !! source_nbins*multiplicity in number. Therefore these virtual !! columns are mapped from source_nbins*multiplicity onto !! target_bins*nimages (each target bin has nimages images): !! Source 4: |1 2 3|4 5 6|7 8 9|A B C| (4*3) !! Target 6: |1 2|3 4|5 6|7 8|9 A|B C| (6*2) !! multiplicity=3, nimages=2, 12 virtual columns (1-C). !! Source bin elements are evenly mapped into one of multiplicity !! virtual columns. Other (non-even, block-size aware) mappings !! could be better. INTEGER, DIMENSION(:), INTENT(OUT) :: images !! new image distribution INTEGER, DIMENSION(:), INTENT(IN) :: my_bins !! Basis for the new images INTEGER, INTENT(IN) :: nbins, nimages !! number of bins in the new real distribution !! number of images in the new distribution INTEGER :: bin, i INTEGER, ALLOCATABLE, DIMENSION(:) :: bin_multiplier ! --------------------------------------------------------------------------- ALLOCATE (bin_multiplier(0:nbins - 1)) bin_multiplier(:) = 0 DO i = 1, SIZE(my_bins) bin = my_bins(i) images(i) = 1 + bin_multiplier(bin) bin_multiplier(bin) = bin_multiplier(bin) + 1 IF (bin_multiplier(bin) .GE. nimages) THEN bin_multiplier(bin) = 0 END IF END DO END SUBROUTINE reimage_distribution PURE SUBROUTINE make_vdistribution(nelements, vbins, bins, decimation, images) !! Makes new virtual distribution of rows/columns. INTEGER, INTENT(IN) :: nelements !! number of elements INTEGER, DIMENSION(nelements), INTENT(OUT) :: vbins !! virtual bins INTEGER, DIMENSION(nelements), INTENT(IN) :: bins !! bins to which elements belong INTEGER, INTENT(IN) :: decimation !! matching between bins INTEGER, DIMENSION(nelements), INTENT(IN) :: images !! images to which element belong INTEGER :: el ! --------------------------------------------------------------------------- DO el = 1, nelements vbins(el) = bins(el)*decimation + images(el) - 1 END DO END SUBROUTINE make_vdistribution SUBROUTINE rebin_imaged_distribution(new_bins, images, & source_bins, source_images, nbins, multiplicity, nimages) !! Makes new distribution with multiplicity !! !! Definition of multiplicity and nimages !! Multiplicity and number of images are used to match process !! grid coordinates on non-square process grids. Given !! source_nbins and target_nbins, their relation is !! source_nbins * multiplicity = target_nbins * nimages. !! It is best when both multiplicity and nimages are small. To !! get these two factors, then, one can use the following formulas: !! nimages = lcm(source_nbins, target_nbins) / target_nbins !! multiplicity = target_nbins / gcd(source_nbins, target_nbins) !! !! Mapping !! The new distribution comprises of real bins and images within !! bins. These can be view as target_nbins*nimages virtual !! columns. These same virtual columns are also !! source_nbins*multiplicity in number. Therefore these virtual !! columns are mapped from source_nbins*multiplicity onto !! target_bins*nimages (each target bin has nimages images): !! Source 4: |1 2 3|4 5 6|7 8 9|A B C| (4*3) !! Target 6: |1 2|3 4|5 6|7 8|9 A|B C| (6*2) !! multiplicity=3, nimages=2, 12 virtual columns (1-C). !! Source bin elements are evenly mapped into one of multiplicity !! virtual columns. Other (non-even, block-size aware) mappings !! could be better. INTEGER, DIMENSION(:), INTENT(OUT) :: new_bins, images !! new real distribution !! new image distribution INTEGER, DIMENSION(:), INTENT(IN) :: source_bins, source_images !! Basis for the new distribution and images !! Basis for the new distribution and images INTEGER, INTENT(IN) :: nbins, multiplicity, nimages !! number of bins in the new real distribution !! multiplicity !! number of images in the new distribution INTEGER :: i, virtual_bin ! --------------------------------------------------------------------------- DO i = 1, SIZE(new_bins) IF (i .LE. SIZE(source_bins)) THEN virtual_bin = source_bins(i)*multiplicity + source_images(i) - 1 ELSE ! Fill remainder with a cyclic distribution virtual_bin = MOD(i, nbins*nimages) END IF new_bins(i) = virtual_bin/nimages images(i) = 1 + MOD(virtual_bin, nimages) IF (new_bins(i) .GE. nbins) & DBCSR_ABORT("Wrong bin calculation") IF (images(i) .GT. nimages) & DBCSR_ABORT("Wrong image calculation") END DO END SUBROUTINE rebin_imaged_distribution END MODULE dbcsr_mm_dist_operations dbcsr-2.8.0/src/mm/dbcsr_mm_hostdrv.F000066400000000000000000000670151472627742600175160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_hostdrv !! Stacks of small matrix multiplications USE dbcsr_config, ONLY: dbcsr_cfg, & use_acc, & mm_driver_blas, & mm_driver_matmul, & mm_driver_smm, & mm_driver_xsmm USE dbcsr_data_methods, ONLY: dbcsr_data_get_size USE dbcsr_mm_types, ONLY: dbcsr_ps_width, & p_a_first, & p_b_first, & p_c_first, & p_k, & p_m, & p_n, & stack_descriptor_type USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_type, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8, & dbcsr_work_type USE dbcsr_kinds, ONLY: dp, & int_8, & real_4, & real_8, & sp #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_hostdrv' CHARACTER(len=*), PARAMETER, PRIVATE :: int_print = "(10(1X,I7))" PUBLIC :: dbcsr_mm_hostdrv_lib_init, dbcsr_mm_hostdrv_lib_finalize PUBLIC :: dbcsr_mm_hostdrv_process PUBLIC :: dbcsr_mm_hostdrv_type PUBLIC :: dbcsr_mm_hostdrv_init LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. TYPE dbcsr_mm_hostdrv_type TYPE(dbcsr_data_obj) :: data_area = dbcsr_data_obj() END TYPE dbcsr_mm_hostdrv_type CONTAINS SUBROUTINE dbcsr_mm_hostdrv_lib_init() !! Initialize the library END SUBROUTINE dbcsr_mm_hostdrv_lib_init SUBROUTINE dbcsr_mm_hostdrv_lib_finalize() !! Finalize the library END SUBROUTINE dbcsr_mm_hostdrv_lib_finalize SUBROUTINE dbcsr_mm_hostdrv_init(this, product_wm) !! Initialize the library TYPE(dbcsr_mm_hostdrv_type), INTENT(INOUT) :: this TYPE(dbcsr_work_type), POINTER :: product_wm CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_hostdrv_init' INTEGER :: handle CALL timeset(routineN, handle) this%data_area = product_wm%data_area CALL timestop(handle) END SUBROUTINE dbcsr_mm_hostdrv_init SUBROUTINE dbcsr_mm_hostdrv_process(this, left, right, params, stack_size, & stack_descr, success, used_smm) !! Calls the various drivers that process the stack. TYPE(dbcsr_mm_hostdrv_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right !! Left-matrix data !! Right-matrix data INTEGER, INTENT(IN) :: stack_size INTEGER, DIMENSION(1:dbcsr_ps_width, stack_size), & INTENT(INOUT) :: params !! Stack of GEMM parameters TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr LOGICAL, INTENT(OUT) :: success, used_smm CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_hostdrv_process' LOGICAL, PARAMETER :: careful = careful_mod, dbg = debug_mod INTEGER :: error_handle, sp REAL(KIND=dp) :: rnd IF (use_acc()) & !for cpu-only runs this is called too often CALL timeset(routineN, error_handle) success = .TRUE. !host driver never fails...hopefully used_smm = .FALSE. IF (dbg) THEN CALL RANDOM_NUMBER(rnd) IF (rnd < 0.01_dp) THEN WRITE (*, *) routineN//" Stack size", stack_size, dbcsr_ps_width CALL print_gemm_parameters(params(:, 1:stack_size)) END IF END IF ! Verify stack consistency. Only the upper bound is verified. IF (careful) THEN DO sp = 1, stack_size IF (params(p_a_first, sp) + params(p_m, sp)*params(p_k, sp) - 1 > dbcsr_data_get_size(left%data_area)) & DBCSR_ABORT("A data out of bounds.") IF (params(p_b_first, sp) + params(p_k, sp)*params(p_n, sp) - 1 > dbcsr_data_get_size(right%data_area)) & DBCSR_ABORT("B data out of bounds.") IF (params(p_c_first, sp) + params(p_m, sp)*params(p_n, sp) - 1 > dbcsr_data_get_size(this%data_area)) & DBCSR_ABORT("C data out of bounds.") END DO END IF SELECT CASE (dbcsr_cfg%mm_driver%val) CASE (mm_driver_matmul) SELECT CASE (this%data_area%d%data_type) CASE (dbcsr_type_real_4) CALL internal_process_mm_stack_s(params, & stack_size, & left%data_area%d%r_sp, right%data_area%d%r_sp, this%data_area%d%r_sp) CASE (dbcsr_type_real_8) CALL internal_process_mm_stack_d(params, & stack_size, & left%data_area%d%r_dp, right%data_area%d%r_dp, this%data_area%d%r_dp) CASE (dbcsr_type_complex_4) CALL internal_process_mm_stack_c(params, & stack_size, & left%data_area%d%c_sp, right%data_area%d%c_sp, this%data_area%d%c_sp) CASE (dbcsr_type_complex_8) CALL internal_process_mm_stack_z(params, & stack_size, & left%data_area%d%c_dp, right%data_area%d%c_dp, this%data_area%d%c_dp) CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE (mm_driver_smm) SELECT CASE (this%data_area%d%data_type) CASE (dbcsr_type_real_4) CALL smm_process_mm_stack_s(stack_descr, params, & stack_size, & left%data_area%d%r_sp, right%data_area%d%r_sp, this%data_area%d%r_sp, used_smm) CASE (dbcsr_type_real_8) CALL smm_process_mm_stack_d(stack_descr, params, & stack_size, & left%data_area%d%r_dp, right%data_area%d%r_dp, this%data_area%d%r_dp, used_smm) CASE (dbcsr_type_complex_4) CALL smm_process_mm_stack_c(stack_descr, params, & stack_size, & left%data_area%d%c_sp, right%data_area%d%c_sp, this%data_area%d%c_sp, used_smm) CASE (dbcsr_type_complex_8) CALL smm_process_mm_stack_z(stack_descr, params, & stack_size, & left%data_area%d%c_dp, right%data_area%d%c_dp, this%data_area%d%c_dp, used_smm) CASE default DBCSR_ABORT("Invalid data type") END SELECT #if defined(__LIBXSMM) CASE (mm_driver_xsmm) SELECT CASE (this%data_area%d%data_type) #if TO_VERSION(1, 10) < TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) CASE (dbcsr_type_real_4) CALL xsmm_process_mm_batch_s(stack_descr, params, stack_size, & left%data_area%d%r_sp, right%data_area%d%r_sp, this%data_area%d%r_sp, used_smm) CASE (dbcsr_type_real_8) CALL xsmm_process_mm_batch_d(stack_descr, params, stack_size, & left%data_area%d%r_dp, right%data_area%d%r_dp, this%data_area%d%r_dp, used_smm) CASE (dbcsr_type_complex_4) CALL xsmm_process_mm_batch_c(stack_descr, params, stack_size, & left%data_area%d%c_sp, right%data_area%d%c_sp, this%data_area%d%c_sp, used_smm) CASE (dbcsr_type_complex_8) CALL xsmm_process_mm_batch_z(stack_descr, params, stack_size, & left%data_area%d%c_dp, right%data_area%d%c_dp, this%data_area%d%c_dp, used_smm) #else CASE (dbcsr_type_real_4) CALL xsmm_process_mm_stack_s(stack_descr, params, stack_size, & left%data_area%d%r_sp, right%data_area%d%r_sp, this%data_area%d%r_sp, used_smm) CASE (dbcsr_type_real_8) CALL xsmm_process_mm_stack_d(stack_descr, params, stack_size, & left%data_area%d%r_dp, right%data_area%d%r_dp, this%data_area%d%r_dp, used_smm) CASE (dbcsr_type_complex_4) CALL xsmm_process_mm_stack_c(stack_descr, params, stack_size, & left%data_area%d%c_sp, right%data_area%d%c_sp, this%data_area%d%c_sp, used_smm) CASE (dbcsr_type_complex_8) CALL xsmm_process_mm_stack_z(stack_descr, params, stack_size, & left%data_area%d%c_dp, right%data_area%d%c_dp, this%data_area%d%c_dp, used_smm) #endif CASE default DBCSR_ABORT("Invalid data type") END SELECT #endif CASE (mm_driver_blas) SELECT CASE (this%data_area%d%data_type) CASE (dbcsr_type_real_4) CALL blas_process_mm_stack_s(params, & stack_size, & left%data_area%d%r_sp, right%data_area%d%r_sp, this%data_area%d%r_sp) CASE (dbcsr_type_real_8) CALL blas_process_mm_stack_d(params, & stack_size, & left%data_area%d%r_dp, right%data_area%d%r_dp, this%data_area%d%r_dp) CASE (dbcsr_type_complex_4) CALL blas_process_mm_stack_c(params, & stack_size, & left%data_area%d%c_sp, right%data_area%d%c_sp, this%data_area%d%c_sp) CASE (dbcsr_type_complex_8) CALL blas_process_mm_stack_z(params, & stack_size, & left%data_area%d%c_dp, right%data_area%d%c_dp, this%data_area%d%c_dp) CASE default DBCSR_ABORT("Invalid data type") END SELECT CASE default DBCSR_ABORT("Invalid multiplication driver") END SELECT IF (use_acc()) & !for cpu-only runs this is called too often CALL timestop(error_handle) END SUBROUTINE dbcsr_mm_hostdrv_process SUBROUTINE print_gemm_parameters(params) !! Helper-routine used by dbcsr_mm_hostdrv_process to print debug info. INTEGER, DIMENSION(:, :), INTENT(in) :: params INTEGER :: sp DO sp = 1, SIZE(params, 2) WRITE (*, '(1X,A,1X,I7,":",3(1X,I4,","),".",3(1X,I12,","))') & "GEMM PARAMETERS", & sp, & params(p_m, sp), & params(p_k, sp), & params(p_n, sp), & params(p_a_first, sp), & params(p_b_first, sp), & params(p_c_first, sp) END DO END SUBROUTINE print_gemm_parameters #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE blas_process_mm_stack_${nametype1}$ (params, & stack_size, & a_data, b_data, c_data) !! Processes MM stack and issues BLAS xGEMM calls INTEGER, INTENT(IN) :: stack_size !! Number of parameters INTEGER, DIMENSION(dbcsr_ps_width, 1:stack_size), & INTENT(IN) :: params !! Stack of MM parameters ${type1}$, DIMENSION(*), INTENT(IN) :: a_data, & b_data !! Left-matrix data !! Right-matrix data ${type1}$, DIMENSION(*), INTENT(INOUT) :: c_data !! Product data INTEGER :: sp ! --------------------------------------------------------------------------- DO sp = 1, stack_size CALL ${gemmname1[n]}$ ('N', & 'N', & params(p_m, sp), params(p_n, sp), & !m, n params(p_k, sp), & ! k ${one1[n]}$, & ! alpha a_data(params(p_a_first, sp)), & ! A params(p_m, sp), & !lda b_data(params(p_b_first, sp)), & ! B params(p_k, sp), & !ldb ${one1[n]}$, & ! beta c_data(params(p_c_first, sp)), params(p_m, sp)) END DO END SUBROUTINE blas_process_mm_stack_${nametype1}$ SUBROUTINE internal_process_mm_stack_${nametype1}$ (params, stack_size, & a_data, b_data, c_data) !! Processes MM stack and issues internal MM calls. INTEGER, INTENT(IN) :: stack_size !! Number of parameters INTEGER, DIMENSION(dbcsr_ps_width, 1:stack_size), & INTENT(IN) :: params !! Stack of MM parameters ${type1}$, DIMENSION(*), INTENT(IN) :: a_data, & b_data !! Left-matrix data !! Right-matrix data ${type1}$, DIMENSION(*), INTENT(INOUT) :: c_data !! Product data INTEGER :: sp ! --------------------------------------------------------------------------- DO sp = 1, stack_size CALL internal_mm_${nametype1}$_nn( & params(p_m, sp), & params(p_n, sp), & params(p_k, sp), & a_data(params(p_a_first, sp)), & b_data(params(p_b_first, sp)), & c_data(params(p_c_first, sp))) END DO END SUBROUTINE internal_process_mm_stack_${nametype1}$ SUBROUTINE smm_process_mm_stack_${nametype1}$ (stack_descr, params, & stack_size, & a_data, b_data, c_data, used_smm) !! Processes MM stack and issues SMM library calls INTEGER, INTENT(IN) :: stack_size !! Number of parameters TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr INTEGER, DIMENSION(dbcsr_ps_width, 1:stack_size), & INTENT(IN) :: params !! Stack of MM parameters ${type1}$, DIMENSION(*), INTENT(IN) :: a_data, & b_data !! Left-matrix data !! Right-matrix data ${type1}$, DIMENSION(*), INTENT(INOUT) :: c_data !! Product data LOGICAL, INTENT(OUT) :: used_smm #if defined(__HAS_smm_${nametype1}$nn) INTEGER :: sp ! TODO we have no way of knowing which calls to libsmm actually resolve to BLAS ! Fixing this requires an interface change to libsmm. used_smm = .TRUE. #if defined(__HAS_smm_vec) IF (stack_descr%defined_mnk) THEN CALL smm_vec_${nametype1}$nn(stack_descr%m, stack_descr%n, stack_descr%k, & a_data, b_data, c_data, stack_size, & dbcsr_ps_width, params, p_a_first, p_b_first, p_c_first) RETURN END IF #endif DO sp = 1, stack_size CALL smm_${nametype1}$nn( & params(p_m, sp), & params(p_n, sp), & params(p_k, sp), & a_data(params(p_a_first, sp)), & b_data(params(p_b_first, sp)), & c_data(params(p_c_first, sp))) END DO #else ! We do not want to abort here, fall back to BLAS. used_smm = .FALSE. CALL blas_process_mm_stack_${nametype1}$ (params, stack_size, a_data, b_data, c_data) #endif MARK_USED(stack_descr) END SUBROUTINE smm_process_mm_stack_${nametype1}$ #if defined(__LIBXSMM) && TO_VERSION(1, 10) < TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) SUBROUTINE xsmm_process_mm_batch_${nametype1}$ (stack_descr, params, & stack_size, a_data, b_data, c_data, used_smm) !! Processes MM stack and issues libxsmm calls #if ${xsmm_supported[n]}$ #if !defined(DBCSR_LIBXSMM_GEMM_BATCH) #define DBCSR_LIBXSMM_GEMM_BATCH libxsmm_gemm_batch #endif ! Caution: This dependency is ignored by makedep.py, because libxsmm.F is kinda empty. USE libxsmm, ONLY: LIBXSMM_GEMM_PRECISION => ${'LIBXSMM_DATATYPE_F'+bits1[n]}$, & libxsmm_gemm => libxsmm_${nametype1}$gemm, & libxsmm_gemm_batch => DBCSR_LIBXSMM_GEMM_BATCH, & libxsmm_ptr0 REAL(${kind1}$), PARAMETER :: one = 1.0_${kind1}$ INTEGER :: sp #endif INTEGER, INTENT(IN) :: stack_size !! Number of parameters TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr INTEGER, DIMENSION(dbcsr_ps_width, 1:stack_size), & INTENT(IN) :: params !! Stack of MM parameters ${type1}$, DIMENSION(*), TARGET, INTENT(IN) :: a_data !! Left-matrix data ${type1}$, DIMENSION(*), TARGET, INTENT(IN) :: b_data !! Right-matrix data ${type1}$, DIMENSION(*), TARGET, INTENT(INOUT) :: c_data !! Product data LOGICAL, INTENT(OUT) :: used_smm !! Flag to signal if an efficient kernel was used #if ${xsmm_supported[n]}$ IF (stack_descr%defined_mnk) THEN ! homogeneous stack CALL libxsmm_gemm_batch(LIBXSMM_GEMM_PRECISION, LIBXSMM_GEMM_PRECISION, 'N', 'N', & m=stack_descr%m, n=stack_descr%n, k=stack_descr%k, & alpha=libxsmm_ptr0(one), a=libxsmm_ptr0(a_data(LBOUND(a_data, 1))), & lda=stack_descr%m, & b=libxsmm_ptr0(b_data(LBOUND(b_data, 1))), & ldb=stack_descr%k, & beta=libxsmm_ptr0(one), c=libxsmm_ptr0(c_data(LBOUND(c_data, 1))), & ldc=stack_descr%m, index_base=1, & index_stride=KIND(params)*dbcsr_ps_width, & stride_a=libxsmm_ptr0(params(p_a_first, 1)), & stride_b=libxsmm_ptr0(params(p_b_first, 1)), & stride_c=libxsmm_ptr0(params(p_c_first, 1)), & batchsize=stack_size) used_smm = .TRUE. ELSE ! Dispatch for every (different) matrix DO sp = 1, stack_size CALL libxsmm_gemm(m=params(p_m, sp), n=params(p_n, sp), k=params(p_k, sp), & a=a_data(params(p_a_first, sp)), & b=b_data(params(p_b_first, sp)), & c=c_data(params(p_c_first, sp)), & alpha=one, beta=one) END DO used_smm = .FALSE. END IF #else MARK_USED(stack_descr) ! We do not want to abort here, fall back to BLAS. CALL blas_process_mm_stack_${nametype1}$ (params, stack_size, a_data, b_data, c_data) used_smm = .FALSE. #endif END SUBROUTINE xsmm_process_mm_batch_${nametype1}$ #endif #if defined(__LIBXSMM) && TO_VERSION(1, 10) >= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) SUBROUTINE xsmm_process_mm_stack_${nametype1}$ (stack_descr, params, & stack_size, a_data, b_data, c_data, used_smm) !! Processes MM stack and issues libxsmm calls #if ${xsmm_supported[n]}$ ! Caution: This dependency is ignored by makedep.py, because libxsmm.F is kinda empty. USE libxsmm, ONLY: libxsmm_function => libxsmm_${nametype1}$mmfunction, & libxsmm_dispatch => libxsmm_${nametype1}$mmdispatch, & libxsmm_available => libxsmm_${nametype1}$mmavailable, & libxsmm_call => libxsmm_${nametype1}$mmcall, & libxsmm_gemm => libxsmm_${nametype1}$gemm, & LIBXSMM_PREFETCH_NONE, & LIBXSMM_PREFETCH, & LIBXSMM_MAX_MNK, & LIBXSMM_FLAGS INTEGER, PARAMETER :: LIBXSMM_DEFAULT_PREFETCH = LIBXSMM_PREFETCH INTEGER, PARAMETER :: LIBXSMM_DEFAULT_FLAGS = LIBXSMM_FLAGS REAL(${kind1}$), PARAMETER :: one = 1.0_${kind1}$ REAL(${kind1}$), DIMENSION(:, :), POINTER :: a_ptr, b_ptr, c_ptr INTEGER :: m, n, k, sp, fa, fb, fc LOGICAL :: processed TYPE(libxsmm_function) :: func INTEGER(int_8) :: threshold INTEGER :: pa, pb, pc #endif INTEGER, INTENT(IN) :: stack_size !! Number of parameters TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr INTEGER, DIMENSION(dbcsr_ps_width, 1:stack_size), & INTENT(IN) :: params !! Stack of MM parameters ${type1}$, DIMENSION(*), TARGET, INTENT(IN) :: a_data !! Left-matrix data ${type1}$, DIMENSION(*), TARGET, INTENT(IN) :: b_data !! Right-matrix data ${type1}$, DIMENSION(*), TARGET, INTENT(INOUT) :: c_data !! Product data LOGICAL, INTENT(OUT) :: used_smm !! Flag to signal if an efficient kernel was used #if ${xsmm_supported[n]}$ processed = .FALSE. used_smm = .FALSE. ! check whether the matrix stack is homogeneous or not IF (stack_descr%defined_mnk) THEN threshold = INT(stack_descr%m, int_8)* & INT(stack_descr%n, int_8)* & INT(stack_descr%k, int_8) ! check if matrices are too large for LIBXSMM (BLAS is likely more efficient) IF (threshold <= LIBXSMM_MAX_MNK) THEN ! try to get a function pointer from libxsmm CALL libxsmm_dispatch(func, & m=stack_descr%m, n=stack_descr%n, k=stack_descr%k, alpha=one, beta=one, & flags=LIBXSMM_DEFAULT_FLAGS, prefetch=LIBXSMM_DEFAULT_PREFETCH) IF (libxsmm_available(func)) THEN ! load first stack entry DBCSR_ASSERT(stack_size > 0) pa = params(p_a_first, 1) pb = params(p_b_first, 1) pc = params(p_c_first, 1) DO sp = 1, stack_size - 1 fa = pa; fb = pb; fc = pc ! prefetch next blocks pa = params(p_a_first, sp + 1) pb = params(p_b_first, sp + 1) pc = params(p_c_first, sp + 1) ! condition evaluates at compile-time (PARAMETER) IF (LIBXSMM_DEFAULT_PREFETCH /= LIBXSMM_PREFETCH_NONE) THEN CALL libxsmm_call(func, & a=a_data(fa), b=b_data(fb), c=c_data(fc), & ! provide locations of the next operand set pa=a_data(pa), pb=b_data(pb), pc=c_data(pc)) ELSE CALL libxsmm_call(func, & a=a_data(fa), b=b_data(fb), c=c_data(fc)) END IF END DO ! handle last stack entry without out-of-bounds access fa = pa; fb = pb; fc = pc ! condition evaluates at compile-time (PARAMETER) IF (LIBXSMM_DEFAULT_PREFETCH /= LIBXSMM_PREFETCH_NONE) THEN CALL libxsmm_call(func, & a=a_data(fa), b=b_data(fb), c=c_data(fc), & ! prefetch same blocks pa=a_data(pa), pb=b_data(pb), pc=c_data(pc)) ELSE CALL libxsmm_call(func, & a=a_data(fa), b=b_data(fb), c=c_data(fc)) END IF processed = .TRUE. used_smm = .TRUE. END IF ELSE CALL blas_process_mm_stack_${nametype1}$ (params, stack_size, a_data, b_data, c_data) processed = .TRUE. END IF END IF IF (.NOT. processed) THEN ! Dispatch interface was not used, call regular interface. ! Should only happen for inhomogeneous stacks. ! Counted as used_smm = .FALSE. DO sp = 1, stack_size m = params(p_m, sp) n = params(p_n, sp) k = params(p_k, sp) fa = params(p_a_first, sp) fb = params(p_b_first, sp) fc = params(p_c_first, sp) ! somewhat expensive pointer remapping required a_ptr(1:m, 1:k) => a_data(fa:fa + (m*k)) b_ptr(1:k, 1:n) => b_data(fb:fb + (k*n)) c_ptr(1:m, 1:n) => c_data(fc:fc + (m*n)) CALL libxsmm_gemm(m=m, n=n, k=k, a=a_ptr, b=b_ptr, c=c_ptr, & alpha=one, beta=one) END DO END IF #else MARK_USED(stack_descr) ! We do not want to abort here, fall back to BLAS. CALL blas_process_mm_stack_${nametype1}$ (params, stack_size, a_data, b_data, c_data) used_smm = .FALSE. #endif END SUBROUTINE xsmm_process_mm_stack_${nametype1}$ #endif PURE SUBROUTINE internal_mm_${nametype1}$_nn( & M, N, K, A, B, C) INTEGER, INTENT(IN) :: M, N, K ${type1}$, INTENT(INOUT) :: C(M, N) ${type1}$, INTENT(IN) :: B(K, N) ${type1}$, INTENT(IN) :: A(M, K) C(:, :) = C(:, :) + MATMUL(A, B) END SUBROUTINE internal_mm_${nametype1}$_nn #:endfor END MODULE dbcsr_mm_hostdrv dbcsr-2.8.0/src/mm/dbcsr_mm_multrec.F000066400000000000000000000771171472627742600175040ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_multrec !! Second layer of the dbcsr matrix-matrix multiplication. !! It divides the multiplication in a cache-oblivious manner. !! Modification history: !! - 2010-02-23 Moved from dbcsr_operations !! - 2011-11 Moved parameter-stack processing routines to !! dbcsr_mm_methods. !! - 2013-01 extensive refactoring (Ole Schuett) USE dbcsr_array_types, ONLY: array_data, & array_equality USE dbcsr_block_operations, ONLY: dbcsr_data_set USE dbcsr_config, ONLY: dbcsr_cfg USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, & dbcsr_distribution_has_threads, & dbcsr_distribution_local_cols, & dbcsr_distribution_local_cols_obj, & dbcsr_distribution_local_rows, & dbcsr_distribution_local_rows_obj, & dbcsr_distribution_row_dist, & dbcsr_distribution_thread_dist USE dbcsr_mm_csr, ONLY: & dbcsr_mm_csr_dev2host_init, dbcsr_mm_csr_finalize, dbcsr_mm_csr_init, & dbcsr_mm_csr_lib_finalize, dbcsr_mm_csr_lib_init, dbcsr_mm_csr_multiply, & dbcsr_mm_csr_purge_stacks, dbcsr_mm_csr_red3D, dbcsr_mm_csr_type USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_type, & dbcsr_work_type, & dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_kinds, ONLY: int_8, & real_4, & real_8, & sp #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_multrec' LOGICAL, PARAMETER :: careful_mod = .FALSE. TYPE dbcsr_mm_multrec_type !! Used to carry data among the various calls. Each thread has !! its own private copy. PRIVATE LOGICAL :: c_has_symmetry = .FALSE., keep_sparsity = .FALSE., keep_product_data = .FALSE., use_eps = .FALSE. !! The product matrix has symmetry !! Sparsity of C matrix should be kept !! Use on-the-fly filtering INTEGER, DIMENSION(:), POINTER :: m_sizes => NULL(), n_sizes => NULL(), k_sizes => NULL() !! Block sizes of A and C matrix rows, indexed locally !! Block sizes of B and C matrix columns, indexed locally !! Block sizes of A matrix columns and B matrix rows, indexed locally INTEGER, DIMENSION(:), POINTER :: m_global_sizes => NULL(), n_global_sizes => NULL() INTEGER, DIMENSION(:), POINTER :: c_local_rows => NULL(), c_local_cols => NULL(), k_locals => NULL(), & c_global_rows => NULL(), c_global_cols => NULL() !! C and A matrix local rows. Map from local row (index) to global row (value). !! C and B matrix local columns. Map from local column (index) to global column (value). !! A matrix local columns and B matrix local rows. Map from local row/column (index) to global row/column (value). !! C and A matrix global rows. Map from global rows (index) to local rows (value). !! C and B matrix global columns. Map from global columns (index) to local columns (value). REAL(KIND=sp), DIMENSION(:), POINTER :: row_max_epss => NULL(), a_norms => NULL(), b_norms => NULL() !! Maximum eps to be used for one row. !! Norms of A matrix blocks. !! Norms of B matrix blocks. REAL(KIND=real_8) :: eps = -1.0_real_8 INTEGER :: original_lastblk = -1 !! Number of work matrix blocks before addition INTEGER(kind=int_8) :: flop = -1_int_8 !! flop count TYPE(dbcsr_work_type), POINTER :: product_wm => Null() TYPE(dbcsr_mm_csr_type) :: csr = dbcsr_mm_csr_type() LOGICAL :: new_row_max_epss = .FALSE. LOGICAL :: initialized = .FALSE. END TYPE dbcsr_mm_multrec_type ! ************************************************************************************************** PUBLIC :: dbcsr_mm_multrec_type PUBLIC :: dbcsr_mm_multrec_lib_init, dbcsr_mm_multrec_lib_finalize PUBLIC :: dbcsr_mm_multrec_init, dbcsr_mm_multrec_finalize PUBLIC :: dbcsr_mm_multrec_multiply PUBLIC :: dbcsr_mm_multrec_dev2host_init, dbcsr_mm_multrec_red3D PUBLIC :: dbcsr_mm_multrec_get_nblks, dbcsr_mm_multrec_get_nze CONTAINS SUBROUTINE dbcsr_mm_multrec_lib_init() !! Initialize the library CALL dbcsr_mm_csr_lib_init() END SUBROUTINE SUBROUTINE dbcsr_mm_multrec_lib_finalize() !! Finalize the library CALL dbcsr_mm_csr_lib_finalize() END SUBROUTINE SUBROUTINE dbcsr_mm_multrec_init(this, left, right, product, & keep_sparsity, eps, row_max_epss, block_estimate, right_row_blk_size, & m_sizes, n_sizes, nlayers, keep_product_data) !! Sets up recursive multiplication TYPE(dbcsr_mm_multrec_type), INTENT(out) :: this TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: left, right !! left DBCSR matrix !! right DBCSR matrix TYPE(dbcsr_type), INTENT(INOUT) :: product !! resulting DBCSR product matrix LOGICAL, INTENT(IN) :: keep_sparsity !! retain the sparsity of the existing product matrix, default is no LOGICAL, INTENT(IN), OPTIONAL :: keep_product_data !! Perform final reduction on C data, default is yes REAL(kind=real_8), INTENT(in), OPTIONAL :: eps !! on-the-fly filtering epsilon REAL(kind=sp), DIMENSION(:), INTENT(IN), TARGET :: row_max_epss INTEGER, INTENT(IN) :: block_estimate INTEGER, DIMENSION(:), INTENT(IN) :: right_row_blk_size INTEGER, DIMENSION(:), INTENT(IN), POINTER :: m_sizes, n_sizes INTEGER, OPTIONAL :: nlayers CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_multrec_init' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: c_nblkcols_local, c_nblkrows_local, & handle, ithread INTEGER, DIMENSION(:), POINTER :: c_local_cols, c_local_rows !$ INTEGER, DIMENSION(:), POINTER :: product_thread_dist ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() ! IF (this%initialized) & DBCSR_ABORT("multrec already initialized.") IF (PRESENT(left) .NEQV. PRESENT(right)) & DBCSR_ABORT("Must both left and right provided or not.") IF (PRESENT(left) .AND. PRESENT(right)) THEN ! Ensures that the index is correctly defined. IF (.NOT. left%list_indexing) & DBCSR_ABORT("Must use list indexing for this routine.") IF (left%bcsc) & DBCSR_ABORT("Wrong routine for BCSC matrices.") IF (right%bcsc) & DBCSR_ABORT("Wrong routine for BCSC matrices.") IF (.NOT. right%local_indexing) & DBCSR_ABORT("Matrices must have local indexing.") IF (.NOT. left%local_indexing) & DBCSR_ABORT("Matrices must have local indexing.") END IF ! ! Fill result data structure. this%keep_sparsity = keep_sparsity this%c_has_symmetry = product%symmetry this%keep_product_data = .TRUE. IF (PRESENT(keep_product_data)) THEN this%keep_product_data = keep_product_data END IF this%use_eps = PRESENT(eps) this%original_lastblk = product%wms(ithread + 1)%lastblk this%flop = INT(0, int_8) this%product_wm => product%wms(ithread + 1) IF (PRESENT(eps)) THEN this%eps = eps ELSE this%eps = 0.0_real_8 END IF ! ! !$ NULLIFY (product_thread_dist) !$ IF (.NOT. dbcsr_distribution_has_threads(product%dist)) & !$ DBCSR_ABORT("Missing thread distribution.") !$ product_thread_dist => array_data( & !$ dbcsr_distribution_thread_dist(product%dist)) ! ! Find out the C/A rows and C/B columns and sizes. c_nblkrows_local = product%nblkrows_local c_local_rows => array_data(product%local_rows) c_nblkcols_local = product%nblkcols_local c_local_cols => array_data(product%local_cols) this%c_local_rows => c_local_rows this%c_local_cols => c_local_cols IF (dbg) WRITE (*, *) "setting up for product", product%name IF (careful_mod) THEN IF (.NOT. array_equality(dbcsr_distribution_local_rows_obj(product%dist), & product%local_rows)) THEN WRITE (*, *) "row dist", dbcsr_distribution_row_dist(product%dist) WRITE (*, *) "dist local rows", dbcsr_distribution_local_rows(product%dist) WRITE (*, *) " mat local rows", array_data(product%local_rows) DBCSR_ABORT("Array mismatch.") END IF IF (.NOT. array_equality(dbcsr_distribution_local_cols_obj(product%dist), & product%local_cols)) THEN WRITE (*, *) "col dist", dbcsr_distribution_col_dist(product%dist) WRITE (*, *) "dist local cols", dbcsr_distribution_local_cols(product%dist) WRITE (*, *) " mat local cols", array_data(product%local_cols) DBCSR_ABORT("Array mismatch.") END IF IF (SIZE(c_local_rows) /= c_nblkrows_local) & DBCSR_ABORT("Row count mismatch.") IF (SIZE(c_local_cols) /= c_nblkcols_local) & DBCSR_ABORT("Column count mismatch.") END IF ! ! And the k epsilons IF ((PRESENT(left) .AND. PRESENT(right)) .OR. .NOT. this%use_eps) THEN ALLOCATE (this%row_max_epss(c_nblkrows_local)) this%new_row_max_epss = .TRUE. END IF IF (this%use_eps) THEN IF (PRESENT(left) .AND. PRESENT(right)) THEN CALL local_filter_sp(row_max_epss, c_nblkrows_local, c_local_rows, & this%row_max_epss) ELSE this%row_max_epss => row_max_epss END IF ELSE this%row_max_epss(:) = -HUGE(0.0_sp) END IF ! this%m_sizes => m_sizes this%n_sizes => n_sizes this%m_global_sizes => array_data(product%row_blk_size) this%n_global_sizes => array_data(product%col_blk_size) NULLIFY (this%k_locals) NULLIFY (this%k_sizes) !TODO: should we move this up? CALL dbcsr_mm_csr_init(this%csr, & left=left, right=right, product=product, & m_sizes=this%m_sizes, n_sizes=this%n_sizes, & block_estimate=block_estimate, & right_row_blk_size=right_row_blk_size, & nlayers=nlayers, & keep_product_data=this%keep_product_data) this%initialized = .TRUE. CALL timestop(handle) END SUBROUTINE dbcsr_mm_multrec_init SUBROUTINE dbcsr_mm_multrec_multiply(this, left, right, flop, & a_norms, b_norms, k_sizes) !! Multiplies two DBCSR matrices using recursive algorithm !! This routine sets up the multiplication. Specifically, it
    !!
  • verifies input sanity !!
  • converts everything into "local indexing" !!
TYPE(dbcsr_mm_multrec_type), INTENT(inout) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right !! left DBCSR matrix !! right DBCSR matrix INTEGER(KIND=int_8), INTENT(INOUT) :: flop !! number of effective double-precision floating point operations performed REAL(kind=sp), DIMENSION(:), INTENT(in), TARGET :: a_norms, b_norms !! norms of left-matrix blocks !! norms of right-matrix blocks INTEGER, DIMENSION(:), INTENT(IN), POINTER :: k_sizes !$ INTEGER :: ithread INTEGER :: t_a_f, t_a_l, t_b_f, t_b_l INTEGER, DIMENSION(:), POINTER :: k_locals ! --------------------------------------------------------------------------- IF (.NOT. this%initialized) & DBCSR_ABORT("multrec not initialized.") this%flop = 0 ! Find out the local A columns / B rows and sizes ! The right%local_rows is setup by the communication engine. k_locals => array_data(right%local_rows) this%k_locals => k_locals this%k_sizes => k_sizes ! Setup the block norms this%a_norms => a_norms this%b_norms => b_norms ! Start local multiplication t_a_f = 1 t_a_l = left%nblks t_b_f = 1 t_b_l = right%nblks !$ IF (ASSOCIATED(left%thr_c)) THEN !$ ithread = OMP_GET_THREAD_NUM() !$ t_a_f = left%thr_c(ithread + 1) + 1 !$ t_a_l = left%thr_c(ithread + 2) !$ END IF CALL sparse_multrec(this, left, right, & 1, left%nblkrows_local, & 1, right%nblkcols_local, & 1, SIZE(k_locals), & t_a_f, t_a_l, left%coo_l, & t_b_f, t_b_l, right%coo_l, & 0) CALL dbcsr_mm_csr_purge_stacks(this%csr, left, right) flop = flop + this%flop ! END SUBROUTINE dbcsr_mm_multrec_multiply SUBROUTINE dbcsr_mm_multrec_dev2host_init(this) !! Sets up recursive multiplication TYPE(dbcsr_mm_multrec_type), INTENT(inout) :: this ! --------------------------------------------------------------------------- IF (.NOT. this%initialized) & DBCSR_ABORT("multrec not initialized.") CALL dbcsr_mm_csr_dev2host_init(this%csr) END SUBROUTINE dbcsr_mm_multrec_dev2host_init SUBROUTINE dbcsr_mm_multrec_finalize(this, meta_buffer) !! Sets up recursive multiplication TYPE(dbcsr_mm_multrec_type), INTENT(inout) :: this INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL :: meta_buffer CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_multrec_finalize' INTEGER :: handle, ithread, lb_meta, & nblocks, nthreads, ub_meta ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. this%initialized) & DBCSR_ABORT("multrec not initialized.") CALL dbcsr_mm_csr_finalize(this%csr) ! Release the carrier IF (this%new_row_max_epss) DEALLOCATE (this%row_max_epss) IF (PRESENT(meta_buffer)) THEN ithread = 0; nthreads = 1 !$ ithread = OMP_GET_THREAD_NUM(); nthreads = OMP_GET_NUM_THREADS() ! Copy wms data into matrix lb_meta = meta_buffer(ithread + 1) nblocks = (meta_buffer(ithread + 2) - lb_meta)/3 ub_meta = lb_meta + nblocks meta_buffer(lb_meta + 1:ub_meta) = this%product_wm%row_i(1:nblocks) lb_meta = ub_meta ub_meta = lb_meta + nblocks meta_buffer(lb_meta + 1:ub_meta) = this%product_wm%col_i(1:nblocks) lb_meta = ub_meta ub_meta = lb_meta + nblocks meta_buffer(lb_meta + 1:ub_meta) = this%product_wm%blk_p(1:nblocks) ELSE CALL remap_local2global(this%product_wm%row_i, & this%product_wm%col_i, & this%c_local_rows, this%c_local_cols, & this%original_lastblk + 1, this%product_wm%lastblk) ! if filtering is requested remove small blocks, unless the sparsity needs to be kept IF (this%use_eps .AND. .NOT. this%keep_sparsity) THEN CALL multrec_filtering(this) ELSE this%product_wm%datasize_after_filtering = this%product_wm%datasize END IF END IF this%initialized = .FALSE. CALL timestop(handle) END SUBROUTINE dbcsr_mm_multrec_finalize SUBROUTINE multrec_filtering(this) !! Applying in-place filtering on the workspace TYPE(dbcsr_mm_multrec_type), INTENT(inout) :: this CHARACTER(len=*), PARAMETER :: routineN = 'multrec_filtering' INTEGER :: handle CALL timeset(routineN, handle) SELECT CASE (this%product_wm%data_area%d%data_type) CASE (dbcsr_type_real_4) CALL multrec_filtering_s(this%eps, & this%product_wm%lastblk, & this%product_wm%row_i, & this%product_wm%col_i, & this%product_wm%blk_p, & this%m_global_sizes, this%n_global_sizes, & this%product_wm%datasize_after_filtering, & this%product_wm%data_area%d%r_sp) CASE (dbcsr_type_real_8) CALL multrec_filtering_d(this%eps, & this%product_wm%lastblk, & this%product_wm%row_i, & this%product_wm%col_i, & this%product_wm%blk_p, & this%m_global_sizes, this%n_global_sizes, & this%product_wm%datasize_after_filtering, & this%product_wm%data_area%d%r_dp) CASE (dbcsr_type_complex_4) CALL multrec_filtering_c(this%eps, & this%product_wm%lastblk, & this%product_wm%row_i, & this%product_wm%col_i, & this%product_wm%blk_p, & this%m_global_sizes, this%n_global_sizes, & this%product_wm%datasize_after_filtering, & this%product_wm%data_area%d%c_sp) CASE (dbcsr_type_complex_8) CALL multrec_filtering_z(this%eps, & this%product_wm%lastblk, & this%product_wm%row_i, & this%product_wm%col_i, & this%product_wm%blk_p, & this%m_global_sizes, this%n_global_sizes, & this%product_wm%datasize_after_filtering, & this%product_wm%data_area%d%c_dp) CASE DEFAULT DBCSR_ABORT("Invalid data type.") END SELECT CALL timestop(handle) END SUBROUTINE multrec_filtering SUBROUTINE dbcsr_mm_multrec_red3D(this, meta_buffer, data_buffer, flop, g2l_map_rows, g2l_map_cols) !! Make the reduction of the 3D layers in the local multrec object TYPE(dbcsr_mm_multrec_type), INTENT(inout) :: this INTEGER, DIMENSION(:), INTENT(IN) :: meta_buffer TYPE(dbcsr_data_obj), INTENT(IN) :: data_buffer INTEGER(KIND=int_8), INTENT(INOUT) :: flop INTEGER, DIMENSION(:), INTENT(IN) :: g2l_map_rows, g2l_map_cols CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_multrec_red3D' INTEGER :: handle CALL timeset(routineN, handle) IF (.NOT. this%initialized) & DBCSR_ABORT("multrec not initialized.") CALL dbcsr_mm_csr_red3D(this%csr, meta_buffer, data_buffer, flop, & m_sizes=this%m_sizes, n_sizes=this%n_sizes, & g2l_map_rows=g2l_map_rows, & g2l_map_cols=g2l_map_cols, & original_lastblk=this%original_lastblk, & keep_sparsity=this%keep_sparsity) CALL timestop(handle) END SUBROUTINE dbcsr_mm_multrec_red3D FUNCTION dbcsr_mm_multrec_get_nblks(this) RESULT(nblks) !! Return number of blocks TYPE(dbcsr_mm_multrec_type), INTENT(IN) :: this INTEGER :: nblks nblks = this%product_wm%lastblk END FUNCTION dbcsr_mm_multrec_get_nblks FUNCTION dbcsr_mm_multrec_get_nze(this) RESULT(nze) !! Return data size TYPE(dbcsr_mm_multrec_type), INTENT(IN) :: this INTEGER :: nze nze = this%product_wm%datasize END FUNCTION dbcsr_mm_multrec_get_nze RECURSIVE SUBROUTINE sparse_multrec(this, left, right, mi, mf, ni, nf, ki, kf, & !! Performs recursive multiplication ai, af, a_index, bi, bf, b_index, & d) TYPE(dbcsr_mm_multrec_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right INTEGER, INTENT(IN) :: mi, mf, ni, nf, ki, kf, ai, af INTEGER, DIMENSION(3, 1:af), INTENT(IN) :: a_index INTEGER, INTENT(IN) :: bi, bf INTEGER, DIMENSION(3, 1:bf), INTENT(IN) :: b_index INTEGER, INTENT(IN) :: d LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: acut, bcut, cut, K, M, N, s1 ! --------------------------------------------------------------------------- IF (dbg) THEN WRITE (*, '(I7,1X,5(A,2(1X,I7)))') d, " rm", mi, mf, ",", ni, nf, ",", ki, kf, "/", ai, af, ",", bi, bf END IF IF (.TRUE.) THEN IF (af .LT. ai .OR. bf .LT. bi .OR. mf .LT. mi .OR. nf .LT. ni .OR. kf .LT. ki) THEN IF (dbg) WRITE (*, *) "Empty" RETURN END IF END IF IF (af - ai + 1 <= dbcsr_cfg%multrec_limit%val .AND. bf - bi + 1 <= dbcsr_cfg%multrec_limit%val) THEN IF (af - ai + 1 .GT. 0 .AND. bf - bi + 1 .GT. 0) & CALL dbcsr_mm_csr_multiply(this%csr, left, right, & mi=mi, mf=mf, ni=ni, nf=nf, ki=ki, kf=kf, & ai=ai, af=af, & bi=bi, bf=bf, & m_sizes=this%m_sizes, n_sizes=this%n_sizes, k_sizes=this%k_sizes, & c_local_rows=this%c_local_rows, c_local_cols=this%c_local_cols, & c_has_symmetry=this%c_has_symmetry, keep_sparsity=this%keep_sparsity, & use_eps=this%use_eps, row_max_epss=this%row_max_epss, & flop=this%flop, & a_index=a_index, b_index=b_index, & a_norms=this%a_norms, b_norms=this%b_norms) RETURN END IF M = mf - mi + 1 N = nf - ni + 1 K = kf - ki + 1 IF (dbg) THEN WRITE (*, *) 'm,k,n', M, K, N END IF IF (M >= MAX(N, K)) cut = 1 IF (K >= MAX(N, M)) cut = 2 IF (N >= MAX(M, K)) cut = 3 SELECT CASE (cut) CASE (1) s1 = M/2 acut = find_cut_row(ai, af, a_index, mi + s1 - 1) CALL sparse_multrec(this, left, right, mi, mi + s1 - 1, ni, nf, ki, kf, & ai, acut - 1, a_index, bi, bf, b_index, d + 1) CALL sparse_multrec(this, left, right, mi + s1, mf, ni, nf, ki, kf, & acut, af, a_index, bi, bf, b_index, d + 1) CASE (2) s1 = K/2 acut = find_cut_col(ai, af, a_index, ki + s1 - 1) IF (dbg) THEN WRITE (*, *) N, s1, ni + s1 - 1, "/", ai, af, acut WRITE (*, '(3(I7))') a_index END IF bcut = find_cut_row(bi, bf, b_index, ki + s1 - 1) IF (dbg) THEN WRITE (*, *) N, s1, ni + s1 - 1, "/", bi, bf, bcut WRITE (*, '(3(I7))') b_index END IF CALL sparse_multrec(this, left, right, mi, mf, ni, nf, ki, ki + s1 - 1, & ai, acut - 1, a_index, bi, bcut - 1, b_index, d + 1) CALL sparse_multrec(this, left, right, mi, mf, ni, nf, ki + s1, kf, & acut, af, a_index, bcut, bf, b_index, d + 1) CASE (3) s1 = N/2 bcut = find_cut_col(bi, bf, b_index, ni + s1 - 1) IF (dbg) THEN WRITE (*, *) N, s1, ni + s1 - 1, "/", bi, bf, bcut WRITE (*, '(3(I7))') b_index END IF CALL sparse_multrec(this, left, right, mi, mf, ni, ni + s1 - 1, ki, kf, & ai, af, a_index, bi, bcut - 1, b_index, d + 1) CALL sparse_multrec(this, left, right, mi, mf, ni + s1, nf, ki, kf, & ai, af, a_index, bcut, bf, b_index, d + 1) END SELECT END SUBROUTINE sparse_multrec ! *************************************************************************************************** PURE FUNCTION find_cut_row(ai, af, a, val) RESULT(res) INTEGER, INTENT(IN) :: ai, af INTEGER, DIMENSION(3, 1:af), INTENT(IN) :: a INTEGER, INTENT(IN) :: val INTEGER :: res INTEGER :: i, ihigh, ilow ! do a log(N) search along the ordered index ilow = ai IF (a(1, ilow) > val) THEN res = ilow RETURN END IF ihigh = af IF (a(1, ihigh) <= val) THEN res = ihigh + 1 RETURN END IF DO IF (ihigh - ilow == 1) EXIT i = (ilow + ihigh)/2 IF (a(1, i) > val) THEN ihigh = i ELSE ilow = i END IF END DO res = ihigh ! the linear search version ! DO i=ai,af ! IF (a(i)%r>val) EXIT !ENDDO !res=i END FUNCTION find_cut_row ! *************************************************************************************************** PURE FUNCTION find_cut_col(ai, af, a, val) RESULT(res) INTEGER, INTENT(IN) :: ai, af INTEGER, DIMENSION(3, 1:af), INTENT(IN) :: a INTEGER, INTENT(IN) :: val INTEGER :: res INTEGER :: i, ihigh, ilow ! do a log(N) search along the ordered index ilow = ai IF (a(2, ilow) > val) THEN res = ilow RETURN END IF ihigh = af IF (a(2, ihigh) <= val) THEN res = ihigh + 1 RETURN END IF DO IF (ihigh - ilow == 1) EXIT i = (ilow + ihigh)/2 IF (a(2, i) > val) THEN ihigh = i ELSE ilow = i END IF END DO res = ihigh ! the linear search version ! DO i=ai,af ! IF (a(i)%c>val) EXIT !ENDDO !res=i END FUNCTION find_cut_col PURE SUBROUTINE remap_local2global(row_i, col_i, local_rows, local_cols, & first, last) !! Packs a globally-indexed array into a locally-indexed array. INTEGER, INTENT(in) :: last, first INTEGER, DIMENSION(:), INTENT(in) :: local_cols, local_rows INTEGER, DIMENSION(1:last), INTENT(inout) :: col_i, row_i INTEGER :: i DO i = first, last row_i(i) = local_rows(row_i(i)) col_i(i) = local_cols(col_i(i)) END DO END SUBROUTINE remap_local2global PURE SUBROUTINE local_filter_sp(full_data, nle, local_elements, local_data) !! Gathers the local elements from all data (full_data) for !! single precision elements. REAL(KIND=sp), DIMENSION(:), INTENT(IN) :: full_data INTEGER, INTENT(IN) :: nle INTEGER, DIMENSION(1:nle), INTENT(IN) :: local_elements REAL(KIND=sp), DIMENSION(1:nle), INTENT(OUT) :: local_data INTEGER :: l DO l = 1, SIZE(local_data) local_data(l) = full_data(local_elements(l)) END DO END SUBROUTINE local_filter_sp #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1, normname1 in inst_params_float SUBROUTINE multrec_filtering_${nametype1}$ (filter_eps, nblks, rowi, coli, blkp, & rbs, cbs, nze, DATA) !! Applying in-place filtering on the workspace. !! \brief Use Frobenius norm REAL(kind=real_8), INTENT(IN) :: filter_eps INTEGER, INTENT(INOUT) :: nblks, nze INTEGER, DIMENSION(1:nblks), INTENT(INOUT) :: rowi, coli, blkp INTEGER, DIMENSION(:), INTENT(IN) :: rbs, cbs ${type1}$, DIMENSION(:), & INTENT(INOUT) :: DATA INTEGER :: blk, lastblk, blk_nze, blk_p REAL(kind=real_8) :: nrm REAL(KIND=real_8), EXTERNAL :: DZNRM2, DDOT #if defined (__ACCELERATE) REAL(KIND=real_8), EXTERNAL :: SCNRM2, SDOT #else REAL(KIND=real_4), EXTERNAL :: SCNRM2, SDOT #endif REAL(kind=real_8) :: filter_eps_opt #:if nametype1 in ['d', 's'] ! Avoid square root filter_eps_opt = filter_eps**2 #:else filter_eps_opt = filter_eps #:endif lastblk = 0 nze = 0 ! DO blk = 1, nblks blk_p = blkp(blk) IF (blk_p .EQ. 0) CYCLE blk_nze = rbs(rowi(blk))*cbs(coli(blk)) IF (blk_nze .EQ. 0) CYCLE ! Skip empty blocks nrm = REAL(${normname1}$ (blk_nze, data(blk_p), 1, data(blk_p), 1)), KIND = real_8) IF (nrm .GE. filter_eps_opt) THEN ! Keep block lastblk = lastblk + 1 IF (lastblk .LT. blk) THEN rowi(lastblk) = rowi(blk) coli(lastblk) = coli(blk) blkp(lastblk) = blkp(blk) END IF nze = nze + blk_nze END IF END DO ! nblks = lastblk END SUBROUTINE multrec_filtering_${nametype1}$ #:endfor END MODULE dbcsr_mm_multrec dbcsr-2.8.0/src/mm/dbcsr_mm_sched.F000066400000000000000000000727561472627742600171230ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_sched !! Fourth layer of the dbcsr matrix-matrix multiplication. !! It hides the differences between performing calculations on the !! accelerator device or on the CPU. !! Modification history: !! - 2010-02-23 Moved from dbcsr_operations !! - 2011-11 Moved parameter-stack processing routines to !! dbcsr_mm_methods. !! - 2013-01 extensive refactoring (Ole Schuett) USE dbcsr_block_operations, ONLY: dbcsr_data_clear USE dbcsr_config, ONLY: dbcsr_cfg, & default_resize_factor, & use_acc USE dbcsr_data_methods, ONLY: dbcsr_data_ensure_size, & dbcsr_data_get_size USE dbcsr_kinds, ONLY: int_4, int_8, real_8 USE dbcsr_mm_accdrv, ONLY: & dbcsr_mm_accdrv_barrier, dbcsr_mm_accdrv_dev2host_init, dbcsr_mm_accdrv_finalize, & dbcsr_mm_accdrv_init, dbcsr_mm_accdrv_lib_finalize, dbcsr_mm_accdrv_lib_init, & dbcsr_mm_accdrv_process, dbcsr_mm_accdrv_type USE dbcsr_mm_hostdrv, ONLY: dbcsr_mm_hostdrv_init, & dbcsr_mm_hostdrv_lib_finalize, & dbcsr_mm_hostdrv_lib_init, & dbcsr_mm_hostdrv_process, & dbcsr_mm_hostdrv_type USE dbcsr_mm_types, ONLY: p_a_first, & p_b_first, & p_c_first, & p_k, & p_m, & p_n, & stack_descriptor_type USE dbcsr_mpiwrap, ONLY: mp_bcast, & mp_environ, & mp_max, & mp_sum, mp_comm_type USE dbcsr_toollib, ONLY: sort USE dbcsr_types, ONLY: dbcsr_type, & dbcsr_work_type #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_sched' PUBLIC :: dbcsr_mm_sched_type PUBLIC :: dbcsr_mm_sched_lib_init, dbcsr_mm_sched_lib_finalize PUBLIC :: dbcsr_mm_sched_init, dbcsr_mm_sched_finalize PUBLIC :: dbcsr_mm_sched_print_statistics PUBLIC :: dbcsr_mm_sched_process PUBLIC :: dbcsr_mm_sched_begin_burst, dbcsr_mm_sched_end_burst PUBLIC :: dbcsr_mm_sched_barrier PUBLIC :: dbcsr_mm_sched_set_orig_datasize PUBLIC :: dbcsr_mm_sched_dev2host_init ! ************************************************************************************************** TYPE dbcsr_mm_sched_type PRIVATE TYPE(dbcsr_work_type), POINTER :: product_wm => Null() TYPE(dbcsr_mm_accdrv_type) :: accdrv = dbcsr_mm_accdrv_type() TYPE(dbcsr_mm_hostdrv_type) :: hostdrv = dbcsr_mm_hostdrv_type() LOGICAL :: avoid_accdrv = .FALSE. LOGICAL :: product_wm_cleared = .FALSE. LOGICAL :: keep_product_data = .TRUE. INTEGER :: product_wm_orig_datasize = -1 END TYPE dbcsr_mm_sched_type ! ************************************************************************************************** TYPE stats_type INTEGER(kind=int_8) :: cpu_num_stacks = 0 INTEGER(kind=int_8) :: smm_num_stacks = 0 INTEGER(kind=int_8) :: acc_num_stacks = 0 INTEGER(kind=int_8) :: cpu_flop = 0 INTEGER(kind=int_8) :: smm_flop = 0 INTEGER(kind=int_8) :: acc_flop = 0 INTEGER(kind=int_8) :: max_cpu_flop = 0 INTEGER(kind=int_8) :: max_smm_flop = 0 INTEGER(kind=int_8) :: max_acc_flop = 0 INTEGER(kind=int_8), DIMENSION(:, :), ALLOCATABLE :: num_mnk_stacks ! ensure that array-elements are on different cache lines INTEGER(kind=int_4), DIMENSION(64) :: padding = -1_int_4 END TYPE stats_type TYPE(stats_type), DIMENSION(:), ALLOCATABLE, TARGET, SAVE :: stats_per_thread !! Counters for each thread to collect statistics CONTAINS SUBROUTINE stats_init(stats) !! Initialize a stats_type TYPE(stats_type), INTENT(INOUT) :: stats ALLOCATE (stats%num_mnk_stacks(1, 10)) stats%num_mnk_stacks(1, :) = 0 ! entry for the default stack END SUBROUTINE stats_init SUBROUTINE dbcsr_mm_sched_lib_init() !! Initialize the library INTEGER :: ithread, nthreads nthreads = 1; ithread = 0 !$ nthreads = OMP_GET_NUM_THREADS(); ithread = OMP_GET_THREAD_NUM() !$OMP MASTER ALLOCATE (stats_per_thread(0:nthreads - 1)) !$OMP END MASTER !$OMP BARRIER CALL stats_init(stats_per_thread(ithread)) CALL dbcsr_mm_accdrv_lib_init() CALL dbcsr_mm_hostdrv_lib_init() END SUBROUTINE dbcsr_mm_sched_lib_init SUBROUTINE dbcsr_mm_sched_lib_finalize() !! Finalize the library and prints DBCSR statistics CALL dbcsr_mm_accdrv_lib_finalize() CALL dbcsr_mm_hostdrv_lib_finalize() !$OMP MASTER DEALLOCATE (stats_per_thread) !$OMP END MASTER END SUBROUTINE dbcsr_mm_sched_lib_finalize SUBROUTINE dbcsr_mm_sched_print_statistics(group, output_unit) !! Prints DBCSR statistics TYPE(mp_comm_type), INTENT(IN) :: group INTEGER, INTENT(IN) :: output_unit TYPE(stats_type) :: report ! Collect and output statistics --------------------------------------------- CALL stats_init(report) CALL stats_collect_from_threads(report) CALL stats_collect_from_ranks(report, group) CALL stats_print_report(report, output_unit) END SUBROUTINE dbcsr_mm_sched_print_statistics SUBROUTINE ensure_product_wm_cleared(this) !! Makes sure that the product_wm is cleared. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this INTEGER :: allocated_datasize, used_datasize IF (this%product_wm_cleared) RETURN ! The product's data_area could already contain some data. ! ( see: keep_product_data in dbcsr_operations.F ) ! But this data might not occupy all the allocated memory in the data_area. ! Since, we don't want to keep track of uninitialized memory we just zero it now. used_datasize = this%product_wm_orig_datasize allocated_datasize = dbcsr_data_get_size(this%product_wm%data_area) CALL dbcsr_data_clear(this%product_wm%data_area, lb=used_datasize + 1, ub=allocated_datasize) this%product_wm_cleared = .TRUE. END SUBROUTINE ensure_product_wm_cleared SUBROUTINE dbcsr_mm_sched_init(this, product_wm, nlayers, keep_product_data) !! Initializes a multiplication cycle for new set of C-blocks. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this TYPE(dbcsr_work_type), POINTER :: product_wm INTEGER, OPTIONAL :: nlayers LOGICAL, INTENT(IN) :: keep_product_data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_sched_init' INTEGER :: handle CALL timeset(routineN, handle) this%keep_product_data = keep_product_data this%product_wm => product_wm ! Clearing the product_wm takes too long, we gonna do it later and ! return now to allow for MPI to progress. ! We just have to remember its datasize, in case it already contains data. this%product_wm_orig_datasize = this%product_wm%datasize CALL dbcsr_mm_hostdrv_init(this%hostdrv, product_wm) IF (use_acc()) & CALL dbcsr_mm_accdrv_init(this%accdrv, product_wm, nlayers, keep_product_data) CALL timestop(handle) END SUBROUTINE dbcsr_mm_sched_init SUBROUTINE dbcsr_mm_sched_finalize(this) !! Finalizes a multiplication cycle for a set of C-blocks. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_sched_finalize' INTEGER :: handle CALL timeset(routineN, handle) ! Just in case dbcsr_mm_sched_process was never called (really needed?) CALL ensure_product_wm_cleared(this) !CALL dbcsr_mm_hostdrv_finalize(this%hostdrv) ! not needed IF (use_acc()) & CALL dbcsr_mm_accdrv_finalize(this%accdrv) CALL timestop(handle) END SUBROUTINE dbcsr_mm_sched_finalize SUBROUTINE dbcsr_mm_sched_dev2host_init(this) !! Finalizes a multiplication cycle for a set of C-blocks. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mm_sched_dev2host_init' INTEGER :: handle CALL timeset(routineN, handle) IF (use_acc()) & CALL dbcsr_mm_accdrv_dev2host_init(this%accdrv) CALL timestop(handle) END SUBROUTINE dbcsr_mm_sched_dev2host_init SUBROUTINE dbcsr_mm_sched_begin_burst(this) !! Signal begin of a burst of calls to dbcsr_mm_sched_process. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this this%avoid_accdrv = .FALSE. END SUBROUTINE dbcsr_mm_sched_begin_burst SUBROUTINE dbcsr_mm_sched_end_burst() !! Signal end of a burst of calls to dbcsr_mm_sched_process. !nothing to do here END SUBROUTINE dbcsr_mm_sched_end_burst SUBROUTINE dbcsr_mm_sched_barrier() !! Signal that previous stacks should be processed first !CALL dbcsr_mm_hostdrv_barrier(this%hostdrv) ! not needed IF (use_acc()) & CALL dbcsr_mm_accdrv_barrier() END SUBROUTINE dbcsr_mm_sched_barrier SUBROUTINE dbcsr_mm_sched_process(this, left, right, stack_data, & stack_fillcount, stack_descr) !! Processes a given stack. TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this TYPE(dbcsr_type), INTENT(IN) :: left, right INTEGER, DIMENSION(:, :), POINTER :: stack_data INTEGER, POINTER :: stack_fillcount TYPE(stack_descriptor_type), INTENT(IN) :: stack_descr INTEGER :: ithread, sp, stacked_datasize INTEGER(kind=int_8) :: flop_per_entry, total_flop LOGICAL :: success, generated_acc_untuned, used_smm TYPE(stats_type), POINTER :: mystats IF (stack_fillcount <= 0) & DBCSR_ABORT("dbcsr_mm_sched_process: got empty stack") ithread = 0 !$ ithread = OMP_GET_THREAD_NUM() mystats => stats_per_thread(ithread) CALL ensure_product_wm_cleared(this) stacked_datasize = this%product_wm%datasize CALL dbcsr_data_ensure_size(this%product_wm%data_area, stacked_datasize, & factor=default_resize_factor, zero_pad=.TRUE.) !!From here on there is no boundary checking due to assumed-SIZE-arguments. !!This is useful to check stack parameters, BUT it works only for kind=dp IF (.FALSE.) THEN DO sp = 1, stack_fillcount IF (stack_data(p_a_first, sp) > SIZE(left%data_area%d%r_dp)) & DBCSR_ABORT("left data out of range") IF (stack_data(p_b_first, sp) > SIZE(right%data_area%d%r_dp)) & DBCSR_ABORT("right data out of range") IF (stack_data(p_c_first, sp) > SIZE(this%product_wm%data_area%d%r_dp)) THEN WRITE (*, *) "blub: ", stack_data(p_c_first, sp), SIZE(this%product_wm%data_area%d%r_dp), & dbcsr_data_get_size(this%product_wm%data_area), stacked_datasize DBCSR_ABORT("product data out of range") END IF END DO END IF IF (.FALSE.) THEN ! Check if homogeneous stacks are indeed homogeneous IF (stack_descr%defined_mnk) THEN DO sp = 1, stack_fillcount IF (stack_data(p_m, sp) /= stack_descr%m) & DBCSR_ABORT("homogeneous stacks check failed") IF (stack_data(p_n, sp) /= stack_descr%n) & DBCSR_ABORT("homogeneous stacks check failed") IF (stack_data(p_k, sp) /= stack_descr%k) & DBCSR_ABORT("homogeneous stacks check failed") END DO END IF END IF ! Submitting the stack for processing ------------------------------------- flop_per_entry = INT(2, KIND=int_8)*stack_descr%max_m*stack_descr%max_n*stack_descr%max_k total_flop = stack_fillcount*flop_per_entry IF (use_acc() .AND. & flop_per_entry > dbcsr_cfg%accdrv_min_flop_process%val .AND. & (.NOT. this%avoid_accdrv) .AND. & (stack_descr%defined_mnk .OR. dbcsr_cfg%accdrv_do_inhomogenous%val)) THEN CALL dbcsr_mm_accdrv_process( & this%accdrv, & left, right, & params=stack_data, & stack_size=stack_fillcount, & stack_descr=stack_descr, & success=success, & generated_acc_untuned=generated_acc_untuned) IF (success) THEN ! update statistics mystats%acc_num_stacks = mystats%acc_num_stacks + 1 mystats%acc_flop = mystats%acc_flop + total_flop CALL stats_add(mystats, & m=stack_descr%m, n=stack_descr%n, k=stack_descr%k, & stacksize_acc=INT(stack_fillcount, kind=int_8), & generated_acc_untuned=generated_acc_untuned) RETURN ELSE this%avoid_accdrv = dbcsr_cfg%accdrv_avoid_after_busy%val END IF END IF !WRITE (*,*) "dbcsr_mm_sched_process: running hostdrv_process, stack_fillcount:", stack_fillcount CALL dbcsr_mm_hostdrv_process( & this%hostdrv, & left, right, & params=stack_data, & stack_size=stack_fillcount, & stack_descr=stack_descr, & success=success, & used_smm=used_smm) IF (.NOT. success) DBCSR_ABORT("dbcsr_mm_sched_process_stack failed") ! update statistics IF (used_smm) THEN mystats%smm_num_stacks = mystats%smm_num_stacks + 1 mystats%smm_flop = mystats%smm_flop + total_flop CALL stats_add(mystats, & m=stack_descr%m, n=stack_descr%n, k=stack_descr%k, & stacksize_smm=INT(stack_fillcount, kind=int_8)) ELSE mystats%cpu_num_stacks = mystats%cpu_num_stacks + 1 mystats%cpu_flop = mystats%cpu_flop + total_flop CALL stats_add(mystats, & m=stack_descr%m, n=stack_descr%n, k=stack_descr%k, & stacksize_cpu=INT(stack_fillcount, kind=int_8)) END IF END SUBROUTINE dbcsr_mm_sched_process SUBROUTINE dbcsr_mm_sched_set_orig_datasize(this, newsize) !! Change the datasize of the original workspace buffer TYPE(dbcsr_mm_sched_type), INTENT(INOUT) :: this INTEGER, INTENT(IN) :: newsize this%product_wm_orig_datasize = newsize END SUBROUTINE dbcsr_mm_sched_set_orig_datasize SUBROUTINE stats_add(stats, m, n, k, stacksize_cpu, stacksize_smm, stacksize_acc, & nstacks_cpu, nstacks_smm, nstacks_acc, generated_acc_untuned) !! Helper-routine used by dbcsr_mm_sched_process to supply statistics. TYPE(stats_type), INTENT(INOUT) :: stats INTEGER, INTENT(IN) :: m, n, k INTEGER(kind=int_8), OPTIONAL :: stacksize_cpu, stacksize_smm, & stacksize_acc, nstacks_cpu, & nstacks_smm, nstacks_acc LOGICAL, OPTIONAL :: generated_acc_untuned INTEGER :: i, s INTEGER(kind=int_8) :: my_nstacks_acc, my_nstacks_cpu, & my_nstacks_smm, my_stacksize_acc, & my_stacksize_cpu, my_stacksize_smm, & my_nstacks_acc_default INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :) :: tmp my_stacksize_cpu = 0 my_stacksize_smm = 0 my_stacksize_acc = 0 IF (PRESENT(stacksize_cpu)) my_stacksize_cpu = stacksize_cpu IF (PRESENT(stacksize_smm)) my_stacksize_smm = stacksize_smm IF (PRESENT(stacksize_acc)) my_stacksize_acc = stacksize_acc my_nstacks_cpu = MERGE(1, 0, my_stacksize_cpu > 0) my_nstacks_smm = MERGE(1, 0, my_stacksize_smm > 0) my_nstacks_acc = MERGE(1, 0, my_stacksize_acc > 0) my_nstacks_acc_default = 0 IF (PRESENT(nstacks_cpu)) my_nstacks_cpu = nstacks_cpu IF (PRESENT(nstacks_smm)) my_nstacks_smm = nstacks_smm IF (PRESENT(nstacks_acc)) my_nstacks_acc = nstacks_acc IF (PRESENT(generated_acc_untuned)) THEN IF (generated_acc_untuned) my_nstacks_acc_default = 1 END IF DO i = 1, SIZE(stats%num_mnk_stacks, 1) IF (stats%num_mnk_stacks(i, 1) == m .AND. & stats%num_mnk_stacks(i, 2) == n .AND. & stats%num_mnk_stacks(i, 3) == k) THEN stats%num_mnk_stacks(i, 4) = stats%num_mnk_stacks(i, 4) + my_stacksize_cpu stats%num_mnk_stacks(i, 5) = stats%num_mnk_stacks(i, 5) + my_stacksize_smm stats%num_mnk_stacks(i, 6) = stats%num_mnk_stacks(i, 6) + my_stacksize_acc stats%num_mnk_stacks(i, 7) = stats%num_mnk_stacks(i, 7) + my_nstacks_cpu stats%num_mnk_stacks(i, 8) = stats%num_mnk_stacks(i, 8) + my_nstacks_smm stats%num_mnk_stacks(i, 9) = stats%num_mnk_stacks(i, 9) + my_nstacks_acc stats%num_mnk_stacks(i, 10) = stats%num_mnk_stacks(i, 10) + my_nstacks_acc_default RETURN END IF END DO !not found, ok lets grow the list s = SIZE(stats%num_mnk_stacks, 1) ALLOCATE (tmp(s, 10)) tmp(:, :) = stats%num_mnk_stacks(:, :) DEALLOCATE (stats%num_mnk_stacks) ALLOCATE (stats%num_mnk_stacks(s + 1, 10)) stats%num_mnk_stacks(1:s, :) = tmp(:, :) stats%num_mnk_stacks(s + 1, 1) = m stats%num_mnk_stacks(s + 1, 2) = n stats%num_mnk_stacks(s + 1, 3) = k stats%num_mnk_stacks(s + 1, 4) = my_stacksize_cpu stats%num_mnk_stacks(s + 1, 5) = my_stacksize_smm stats%num_mnk_stacks(s + 1, 6) = my_stacksize_acc stats%num_mnk_stacks(s + 1, 7) = my_nstacks_cpu stats%num_mnk_stacks(s + 1, 8) = my_nstacks_smm stats%num_mnk_stacks(s + 1, 9) = my_nstacks_acc stats%num_mnk_stacks(s + 1, 10) = my_nstacks_acc_default DEALLOCATE (tmp) END SUBROUTINE stats_add SUBROUTINE stats_collect_from_threads(report) !! Collects statistics from all OpenMP-threads into report TYPE(stats_type), INTENT(INOUT) :: report INTEGER :: i, j, nthreads TYPE(stats_type), POINTER :: istats !$OMP PARALLEL DEFAULT(NONE) SHARED(nthreads) !$OMP MASTER nthreads = 1 !$ nthreads = OMP_GET_NUM_THREADS() !$OMP END MASTER !$OMP END PARALLEL DO i = 0, nthreads - 1 istats => stats_per_thread(i) report%cpu_num_stacks = report%cpu_num_stacks + istats%cpu_num_stacks report%smm_num_stacks = report%smm_num_stacks + istats%smm_num_stacks report%acc_num_stacks = report%acc_num_stacks + istats%acc_num_stacks report%acc_flop = report%acc_flop + istats%acc_flop report%smm_flop = report%smm_flop + istats%smm_flop report%cpu_flop = report%cpu_flop + istats%cpu_flop DO j = 1, SIZE(istats%num_mnk_stacks, 1) CALL stats_add(report, & m=INT(istats%num_mnk_stacks(j, 1), kind=int_4), & n=INT(istats%num_mnk_stacks(j, 2), kind=int_4), & k=INT(istats%num_mnk_stacks(j, 3), kind=int_4), & stacksize_cpu=istats%num_mnk_stacks(j, 4), & stacksize_smm=istats%num_mnk_stacks(j, 5), & stacksize_acc=istats%num_mnk_stacks(j, 6), & nstacks_cpu=istats%num_mnk_stacks(j, 7), & nstacks_smm=istats%num_mnk_stacks(j, 8), & nstacks_acc=istats%num_mnk_stacks(j, 9), & generated_acc_untuned=istats%num_mnk_stacks(j, 10) .GT. 0) END DO END DO END SUBROUTINE stats_collect_from_threads SUBROUTINE stats_collect_from_ranks(report, group) !! Collects statistics from all MPI-ranks TYPE(stats_type), INTENT(INOUT) :: report TYPE(mp_comm_type), INTENT(IN) :: group INTEGER :: i, myrank, nranks, sending_rank INTEGER, ALLOCATABLE, DIMENSION(:) :: mnk_collected INTEGER, DIMENSION(3) :: mnk !$OMP MASTER CALL mp_environ(nranks, myrank, group) report%max_acc_flop = report%acc_flop CALL mp_max(report%max_acc_flop, group) report%max_smm_flop = report%smm_flop CALL mp_max(report%max_smm_flop, group) report%max_cpu_flop = report%cpu_flop CALL mp_max(report%max_cpu_flop, group) CALL mp_sum(report%acc_flop, group) CALL mp_sum(report%smm_flop, group) CALL mp_sum(report%cpu_flop, group) CALL mp_sum(report%cpu_num_stacks, group) CALL mp_sum(report%smm_num_stacks, group) CALL mp_sum(report%acc_num_stacks, group) ! array mnk_collected is used as a logical-array, allows to use minloc ALLOCATE (mnk_collected(SIZE(report%num_mnk_stacks, 1))) mnk_collected = 0 ! init all to false ! broadcast stats of all mnk-combinations, which occurred on any mpi rank DO ! each rank with uncollected stats tries to become the sending_rank sending_rank = -1 IF (.NOT. ALL(mnk_collected == 1)) sending_rank = myrank CALL mp_max(sending_rank, group) IF (sending_rank < 0) EXIT ! every rank got all mnk collected IF (sending_rank == myrank) THEN i = MINLOC(mnk_collected, dim=1) mnk = INT(report%num_mnk_stacks(i, 1:3), kind=int_4) END IF CALL mp_bcast(msg=mnk, source=sending_rank, gid=group) CALL stats_add(report, m=mnk(1), n=mnk(2), k=mnk(3), stacksize_cpu=0_int_8, stacksize_acc=0_int_8) DO i = 1, SIZE(report%num_mnk_stacks, 1) IF (ALL(report%num_mnk_stacks(i, 1:3) == mnk)) THEN IF (i <= SIZE(mnk_collected)) mnk_collected(i) = 1 CALL mp_sum(report%num_mnk_stacks(i, 4:10), group) END IF END DO END DO !$OMP END MASTER END SUBROUTINE stats_collect_from_ranks SUBROUTINE stats_print_report(report, output_unit) !! Prints collected statistics TYPE(stats_type), INTENT(INOUT) :: report INTEGER, INTENT(IN) :: output_unit INTEGER :: i, j INTEGER(KIND=int_8) :: flops, total, total_flops_homo INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:) :: sort_key INTEGER(KIND=int_8), DIMENSION(3) :: flops_homo INTEGER, ALLOCATABLE, DIMENSION(:) :: sort_idx CHARACTER(LEN=4) :: generated_acc_untuned_label LOGICAL :: has_acc_untuned_kernel, & use_cpu_kernels IF (output_unit <= 0) RETURN WRITE (output_unit, "(1X,A,T45,A,T57,A,T68,A,T78,A)") "COUNTER", "TOTAL", "BLAS", "SMM", "ACC" !sorting stat entries by flops per multiplication ALLOCATE (sort_key(SIZE(report%num_mnk_stacks, 1) - 1)) sort_key(:) = 2*PRODUCT(report%num_mnk_stacks(2:, 1:3), DIM=2)*SUM(report%num_mnk_stacks(2:, 4:6), DIM=2) ALLOCATE (sort_idx(SIZE(sort_key))) CALL sort(sort_key, SIZE(sort_key), sort_idx) total_flops_homo = 0 flops_homo(:) = 0 has_acc_untuned_kernel = .FALSE. use_cpu_kernels = .FALSE. DO i = 1, SIZE(sort_idx) j = sort_idx(i) + 1 total = SUM(report%num_mnk_stacks(j, 4:6)) flops = 2*total*PRODUCT(report%num_mnk_stacks(j, 1:3)) total_flops_homo = total_flops_homo + flops flops_homo(:) = flops_homo(:) + 2*report%num_mnk_stacks(j, 4:6)*PRODUCT(report%num_mnk_stacks(j, 1:3)) IF (report%num_mnk_stacks(j, 10) .EQ. 0) THEN generated_acc_untuned_label = "" ELSE generated_acc_untuned_label = "(*)" has_acc_untuned_kernel = .TRUE. END IF IF (SUM(report%num_mnk_stacks(j, 4:5)) .GT. 0) THEN use_cpu_kernels = .TRUE. END IF WRITE (output_unit, "(A,I5,' x ',I5,' x ',I5,T30,I20,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'% ',A)") & " flops ", report%num_mnk_stacks(j, 1:3), & flops, & 100*REAL(report%num_mnk_stacks(j, 4:6))/REAL(MAX(INT(1, KIND=int_8), total)), & generated_acc_untuned_label END DO IF (has_acc_untuned_kernel) THEN CALL dbcsr_warn(__LOCATION__, & " (*) ACC Untuned kernels, consider to run the ACC tuning procedure for them") END IF IF (use_cpu_kernels .AND. use_acc()) THEN CALL dbcsr_warn(__LOCATION__, & " Some kernels are running on the CPU, consider to run the ACC tuning procedure for them") END IF total = report%cpu_flop + report%smm_flop + report%acc_flop WRITE (output_unit, "(A,T30,I20,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " flops inhomo. stacks", total - total_flops_homo, & 100*REAL(report%cpu_flop - flops_homo(1))/REAL(MAX(INT(1, KIND=int_8), total - total_flops_homo)), & 100*REAL(report%smm_flop - flops_homo(2))/REAL(MAX(INT(1, KIND=int_8), total - total_flops_homo)), & 100*REAL(report%acc_flop - flops_homo(3))/REAL(MAX(INT(1, KIND=int_8), total - total_flops_homo)) WRITE (output_unit, "(A,T30,EN20.6,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " flops total", REAL(total, KIND=real_8), & 100*REAL(report%cpu_flop)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%smm_flop)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%acc_flop)/REAL(MAX(INT(1, KIND=int_8), total)) total = report%max_cpu_flop + report%max_smm_flop + report%max_acc_flop WRITE (output_unit, "(A,T30,EN20.6,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " flops max/rank", REAL(total, KIND=real_8), & 100*REAL(report%max_cpu_flop)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%max_smm_flop)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%max_acc_flop)/REAL(MAX(INT(1, KIND=int_8), total)) total = SUM(report%num_mnk_stacks(1, 4:6)) WRITE (output_unit, "(A,T30,I20,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " matmuls inhomo. stacks", total, & 100*REAL(report%num_mnk_stacks(1, 4:6))/REAL(MAX(INT(1, KIND=int_8), total)) total = SUM(report%num_mnk_stacks(:, 4:6)) WRITE (output_unit, "(A,T30,I20,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " matmuls total", total, & 100*REAL(SUM(report%num_mnk_stacks(:, 4:6), DIM=1))/REAL(MAX(INT(1, KIND=int_8), total)) total = report%cpu_num_stacks + report%smm_num_stacks + report%acc_num_stacks WRITE (output_unit, "(A,T30,I20,5X,F5.1,'%',4X,F5.1,'%',4X,F5.1,'%')") & " number of processed stacks", total, & 100*REAL(report%cpu_num_stacks)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%smm_num_stacks)/REAL(MAX(INT(1, KIND=int_8), total)), & 100*REAL(report%acc_num_stacks)/REAL(MAX(INT(1, KIND=int_8), total)) WRITE (output_unit, '(A,T51,F9.1,1X,F9.1,1X,F9.1)') " average stack size", & REAL(SUM(report%num_mnk_stacks(:, 4)))/REAL(MAX(INT(1, KIND=int_8), SUM(report%num_mnk_stacks(:, 7)))), & REAL(SUM(report%num_mnk_stacks(:, 5)))/REAL(MAX(INT(1, KIND=int_8), SUM(report%num_mnk_stacks(:, 8)))), & REAL(SUM(report%num_mnk_stacks(:, 6)))/REAL(MAX(INT(1, KIND=int_8), SUM(report%num_mnk_stacks(:, 9)))) END SUBROUTINE stats_print_report END MODULE dbcsr_mm_sched dbcsr-2.8.0/src/mm/dbcsr_mm_types.F000066400000000000000000000034171472627742600171650ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mm_types !! Datatypes used by the dbcsr matrix-matrix multiplication machinery. !! Modification history: !! - 2013-01 reorganized code (Ole Schuett) IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mm_types' PUBLIC :: stack_descriptor_type ! Definitions for the members of a parameter stack. INTEGER, PARAMETER, PUBLIC :: dbcsr_ps_width = 7 INTEGER, PARAMETER, PUBLIC :: dbcsr_ps_acc_width = 3 INTEGER, PARAMETER, PUBLIC :: p_m = 1 INTEGER, PARAMETER, PUBLIC :: p_n = 2 INTEGER, PARAMETER, PUBLIC :: p_k = 3 INTEGER, PARAMETER, PUBLIC :: p_a_first = 4 INTEGER, PARAMETER, PUBLIC :: p_b_first = 5 INTEGER, PARAMETER, PUBLIC :: p_c_first = 6 INTEGER, PARAMETER, PUBLIC :: p_c_blk = 7 TYPE stack_descriptor_type INTEGER :: m = -1, n = -1, k = -1, max_m = -1, max_n = -1, max_k = -1 LOGICAL :: defined_mnk = .FALSE. END TYPE stack_descriptor_type END MODULE dbcsr_mm_types dbcsr-2.8.0/src/mm/dbcsr_multiply_api.F000066400000000000000000000210771472627742600200420ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_multiply_api USE dbcsr_data_methods, ONLY: dbcsr_scalar USE dbcsr_kinds, ONLY: int_8, & real_4, & real_8 USE dbcsr_methods, ONLY: dbcsr_get_data_type USE dbcsr_mm, ONLY: dbcsr_multiply_generic USE dbcsr_types, ONLY: dbcsr_type, & dbcsr_type_real_4, & dbcsr_type_real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_multiply_api' PUBLIC :: dbcsr_multiply INTERFACE dbcsr_multiply MODULE PROCEDURE dbcsr_multiply_generic MODULE PROCEDURE dbcsr_multiply_s, dbcsr_multiply_d, & dbcsr_multiply_c, dbcsr_multiply_z END INTERFACE CONTAINS SUBROUTINE dbcsr_multiply_s(transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, & flop) CHARACTER(LEN=1), INTENT(IN) :: transa, transb REAL(KIND=real_4), INTENT(IN) :: alpha TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b REAL(KIND=real_4), INTENT(IN) :: beta TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_column, & last_column, first_k, last_k LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop CALL dbcsr_multiply_generic(transa, transb, & dbcsr_scalar(alpha), matrix_a, matrix_b, dbcsr_scalar(beta), matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) END SUBROUTINE dbcsr_multiply_s SUBROUTINE dbcsr_multiply_d(transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, & flop) CHARACTER(LEN=1), INTENT(IN) :: transa, transb REAL(KIND=real_8), INTENT(IN) :: alpha TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b REAL(KIND=real_8), INTENT(IN) :: beta TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_column, & last_column, first_k, last_k LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4 .AND. & dbcsr_get_data_type(matrix_c) .EQ. dbcsr_type_real_4) THEN CALL dbcsr_multiply_generic(transa, transb, & dbcsr_scalar(REAL(alpha, real_4)), matrix_a, matrix_b, & dbcsr_scalar(REAL(beta, real_4)), matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_8 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_8 .AND. & dbcsr_get_data_type(matrix_c) .EQ. dbcsr_type_real_8) THEN CALL dbcsr_multiply_generic(transa, transb, & dbcsr_scalar(alpha), matrix_a, matrix_b, dbcsr_scalar(beta), matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) ELSE DBCSR_ABORT("This combination of data types NYI") END IF END SUBROUTINE dbcsr_multiply_d SUBROUTINE dbcsr_multiply_c(transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, & flop) CHARACTER(LEN=1), INTENT(IN) :: transa, transb COMPLEX(KIND=real_4), INTENT(IN) :: alpha TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b COMPLEX(KIND=real_4), INTENT(IN) :: beta TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_column, & last_column, first_k, last_k LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop CALL dbcsr_multiply_generic(transa, transb, & dbcsr_scalar(alpha), matrix_a, matrix_b, dbcsr_scalar(beta), matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) END SUBROUTINE dbcsr_multiply_c SUBROUTINE dbcsr_multiply_z(transa, transb, & alpha, matrix_a, matrix_b, beta, matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, filter_eps, & flop) CHARACTER(LEN=1), INTENT(IN) :: transa, transb COMPLEX(KIND=real_8), INTENT(IN) :: alpha TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b COMPLEX(KIND=real_8), INTENT(IN) :: beta TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_column, & last_column, first_k, last_k LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop CALL dbcsr_multiply_generic(transa, transb, & dbcsr_scalar(alpha), matrix_a, matrix_b, dbcsr_scalar(beta), matrix_c, & first_row, last_row, first_column, last_column, first_k, last_k, & retain_sparsity, & filter_eps=filter_eps, & flop=flop) END SUBROUTINE dbcsr_multiply_z END MODULE dbcsr_multiply_api dbcsr-2.8.0/src/mpi/000077500000000000000000000000001472627742600142135ustar00rootroot00000000000000dbcsr-2.8.0/src/mpi/PACKAGE000066400000000000000000000002171472627742600151710ustar00rootroot00000000000000{ "description": "wrappers of the mpi routines", "archive": "libdbcsr", "requires": ["../base", "../data", "../core"], "implicit": "MPI_.*", } dbcsr-2.8.0/src/mpi/dbcsr_mp_methods.F000066400000000000000000000354241472627742600176460ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mp_methods USE dbcsr_methods, ONLY: dbcsr_mp_grid_remove, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_cart_sub, & mp_comm_free, & mp_environ, & mp_cart_rank, & mp_dims_create, & mp_comm_null, mp_comm_type USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mp_methods' PUBLIC :: dbcsr_mp_new, dbcsr_mp_hold, dbcsr_mp_release, & dbcsr_mp_pgrid, dbcsr_mp_numnodes, dbcsr_mp_mynode, dbcsr_mp_group, & dbcsr_mp_new_transposed, dbcsr_mp_nprows, dbcsr_mp_npcols, & dbcsr_mp_myprow, dbcsr_mp_mypcol, & dbcsr_mp_my_row_group, dbcsr_mp_my_col_group, & dbcsr_mp_has_subgroups, dbcsr_mp_get_process, & dbcsr_mp_grid_setup, dbcsr_mp_grid_remove, & dbcsr_mp_init, dbcsr_mp_active, dbcsr_mp_make_env INTERFACE dbcsr_mp_new MODULE PROCEDURE dbcsr_mp_new_grid MODULE PROCEDURE dbcsr_mp_new_group END INTERFACE dbcsr_mp_new CONTAINS SUBROUTINE dbcsr_mp_init(mp_env) !! Initializes a new process grid TYPE(dbcsr_mp_obj), INTENT(OUT) :: mp_env NULLIFY (mp_env%mp) END SUBROUTINE dbcsr_mp_init FUNCTION dbcsr_mp_active(mp_env) RESULT(active) !! Checks whether this process is part of the message passing environment TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env LOGICAL :: active active = ASSOCIATED(mp_env%mp) END FUNCTION dbcsr_mp_active SUBROUTINE dbcsr_mp_new_grid(mp_env, mp_group, pgrid, mynode, & numnodes, myprow, mypcol, source) !! Creates new process grid TYPE(dbcsr_mp_obj), INTENT(OUT) :: mp_env !! multiprocessor environment TYPE(mp_comm_type), INTENT(IN) :: mp_group INTEGER, INTENT(IN) :: mynode !! my processor number INTEGER, DIMENSION(0:, 0:), INTENT(IN) :: pgrid !! process grid INTEGER, INTENT(IN), OPTIONAL :: numnodes, myprow, mypcol, source !! total number of processors (processes) INTEGER :: pcol, prow ! --------------------------------------------------------------------------- ALLOCATE (mp_env%mp) mp_env%mp%refcount = 1 ALLOCATE (mp_env%mp%pgrid(0:SIZE(pgrid, 1) - 1, 0:SIZE(pgrid, 2) - 1)) mp_env%mp%pgrid(:, :) = pgrid(:, :) mp_env%mp%mynode = mynode mp_env%mp%mp_group = mp_group mp_env%mp%source = 0 IF (PRESENT(source)) mp_env%mp%source = source IF (PRESENT(numnodes)) THEN mp_env%mp%numnodes = numnodes ELSE mp_env%mp%numnodes = SIZE(pgrid) END IF IF (PRESENT(myprow) .AND. PRESENT(mypcol)) THEN mp_env%mp%myprow = myprow mp_env%mp%mypcol = mypcol ELSE mp_env%mp%myprow = -33777 mp_env%mp%mypcol = -33777 column_loop: DO pcol = LBOUND(pgrid, 2), UBOUND(pgrid, 2) row_loop: DO prow = LBOUND(pgrid, 1), UBOUND(pgrid, 1) test_position: IF (pgrid(prow, pcol) .EQ. mynode) THEN mp_env%mp%myprow = prow mp_env%mp%mypcol = pcol EXIT column_loop END IF test_position END DO row_loop END DO column_loop END IF mp_env%mp%subgroups_defined = .FALSE. !call dbcsr_mp_grid_setup(mp_env) END SUBROUTINE dbcsr_mp_new_grid SUBROUTINE dbcsr_mp_new_group(mp_env, mp_group, pgrid) !! Creates a new dbcsr_mp_obj based on a input template TYPE(dbcsr_mp_obj), INTENT(OUT) :: mp_env TYPE(mp_comm_type), INTENT(IN) :: mp_group INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: pgrid !! Optional, if not provided group is assumed to be a 2D cartesian communicator INTEGER :: mynode, mypcol, myprow, numnodes, pcol, & prow INTEGER, DIMENSION(2) :: coord, mycoord, pdims INTEGER, DIMENSION(:, :), POINTER :: mypgrid LOGICAL, DIMENSION(2) :: periods CALL mp_environ(numnodes, mynode, mp_group) IF (PRESENT(pgrid)) THEN mypgrid => pgrid DBCSR_ASSERT(LBOUND(pgrid, 1) == 0 .AND. LBOUND(pgrid, 2) == 0) pdims(1) = SIZE(pgrid, 1) pdims(2) = SIZE(pgrid, 2) myprow = -1; mypcol = -1 outer: & DO prow = 0, pdims(1) - 1 DO pcol = 0, pdims(2) - 1 IF (pgrid(prow, pcol) == mynode) THEN myprow = prow mypcol = pcol EXIT outer END IF END DO END DO outer ELSE CALL mp_environ(mp_group, 2, pdims, mycoord, periods) DBCSR_ASSERT(pdims(1)*pdims(2) == numnodes) myprow = mycoord(1) mypcol = mycoord(2) ALLOCATE (mypgrid(0:pdims(1) - 1, 0:pdims(2) - 1)) DO prow = 0, pdims(1) - 1 DO pcol = 0, pdims(2) - 1 coord = (/prow, pcol/) CALL mp_cart_rank(mp_group, coord, mypgrid(prow, pcol)) END DO END DO END IF DBCSR_ASSERT(mynode == mypgrid(myprow, mypcol)) ! create the new mp environment CALL dbcsr_mp_new(mp_env, mp_group, mypgrid, & mynode=mynode, numnodes=numnodes, myprow=myprow, mypcol=mypcol) IF (.NOT. PRESENT(pgrid)) DEALLOCATE (mypgrid) END SUBROUTINE dbcsr_mp_new_group SUBROUTINE dbcsr_mp_grid_setup(mp_env) !! Sets up MPI cartesian process grid TYPE(dbcsr_mp_obj), INTENT(INOUT) :: mp_env !! multiprocessor environment INTEGER :: ndims INTEGER, DIMENSION(2) :: dims, my_pos LOGICAL, DIMENSION(2) :: remain TYPE(mp_comm_type) :: tmp_group ! --------------------------------------------------------------------------- IF (.NOT. mp_env%mp%subgroups_defined) THEN ! KG workaround. ! This will be deleted (replaced by code in mp_new). ndims = 2 dims(1:2) = (/SIZE(mp_env%mp%pgrid, 1), SIZE(mp_env%mp%pgrid, 2)/) CALL mp_cart_create(mp_env%mp%mp_group, ndims, & dims, my_pos, & tmp_group) IF (my_pos(1) .NE. mp_env%mp%myprow) & DBCSR_ABORT("Got different MPI process grid") IF (my_pos(2) .NE. mp_env%mp%mypcol) & DBCSR_ABORT("Got different MPI process grid") ! remain = (/.FALSE., .TRUE./) CALL mp_cart_sub(tmp_group, remain, mp_env%mp%prow_group) remain = (/.TRUE., .FALSE./) CALL mp_cart_sub(tmp_group, remain, mp_env%mp%pcol_group) CALL mp_comm_free(tmp_group) mp_env%mp%subgroups_defined = .TRUE. END IF END SUBROUTINE dbcsr_mp_grid_setup SUBROUTINE dbcsr_mp_make_env(mp_env, cart_group, mp_group, & nprocs, pgrid_dims) !! Creates a sane mp_obj from the given MPI comm that is not a cartesian one (hack) TYPE(dbcsr_mp_obj), INTENT(OUT) :: mp_env !! Message-passing environment object to create TYPE(mp_comm_type), INTENT(OUT) :: cart_group !! the created cartesian group (to be freed by the user) TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI group INTEGER, INTENT(IN), OPTIONAL :: nprocs !! Number of processes INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: pgrid_dims !! Dimensions of MPI group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_mp_make_env' INTEGER :: error_handle, mynode, numnodes, pcol, & prow INTEGER, ALLOCATABLE, DIMENSION(:, :) :: pgrid INTEGER, DIMENSION(2) :: coord, myploc, npdims LOGICAL :: alive ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) CALL mp_environ(numnodes, mynode, mp_group) IF (PRESENT(nprocs)) THEN IF (nprocs > numnodes) & DBCSR_ABORT("Can not grow processes.") numnodes = nprocs END IF ! IF (PRESENT(pgrid_dims)) THEN npdims(:) = pgrid_dims ELSE npdims(:) = 0 CALL mp_dims_create(numnodes, npdims) END IF CALL mp_cart_create(mp_group, 2, npdims, myploc, cart_group) alive = cart_group .NE. mp_comm_null IF (alive) THEN CALL mp_environ(numnodes, mynode, cart_group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 coord = (/prow, pcol/) CALL mp_cart_rank(cart_group, coord, pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, cart_group, pgrid, & mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) ELSE CALL dbcsr_mp_init(mp_env) END IF CALL timestop(error_handle) END SUBROUTINE dbcsr_mp_make_env PURE SUBROUTINE dbcsr_mp_hold(mp_env) !! Marks another use of the mp_env TYPE(dbcsr_mp_obj), INTENT(INOUT) :: mp_env !! multiprocessor environment mp_env%mp%refcount = mp_env%mp%refcount + 1 END SUBROUTINE dbcsr_mp_hold PURE FUNCTION dbcsr_mp_get_process(mp_env, prow, pcol) RESULT(process) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, INTENT(IN) :: prow, pcol INTEGER :: process process = mp_env%mp%pgrid(prow, pcol) END FUNCTION dbcsr_mp_get_process FUNCTION dbcsr_mp_pgrid(mp_env) RESULT(pgrid) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(:, :), POINTER, CONTIGUOUS :: pgrid pgrid => mp_env%mp%pgrid END FUNCTION dbcsr_mp_pgrid PURE FUNCTION dbcsr_mp_numnodes(mp_env) RESULT(numnodes) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: numnodes numnodes = mp_env%mp%numnodes END FUNCTION dbcsr_mp_numnodes PURE FUNCTION dbcsr_mp_mynode(mp_env) RESULT(mynode) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: mynode mynode = mp_env%mp%mynode END FUNCTION dbcsr_mp_mynode PURE FUNCTION dbcsr_mp_group(mp_env) RESULT(mp_group) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env TYPE(mp_comm_type) :: mp_group mp_group = mp_env%mp%mp_group END FUNCTION dbcsr_mp_group PURE FUNCTION dbcsr_mp_nprows(mp_env) RESULT(nprows) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: nprows nprows = SIZE(mp_env%mp%pgrid, 1) END FUNCTION dbcsr_mp_nprows PURE FUNCTION dbcsr_mp_npcols(mp_env) RESULT(npcols) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: npcols npcols = SIZE(mp_env%mp%pgrid, 2) END FUNCTION dbcsr_mp_npcols PURE FUNCTION dbcsr_mp_myprow(mp_env) RESULT(myprow) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: myprow myprow = mp_env%mp%myprow END FUNCTION dbcsr_mp_myprow PURE FUNCTION dbcsr_mp_mypcol(mp_env) RESULT(mypcol) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER :: mypcol mypcol = mp_env%mp%mypcol END FUNCTION dbcsr_mp_mypcol PURE FUNCTION dbcsr_mp_has_subgroups(mp_env) RESULT(has_subgroups) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env LOGICAL :: has_subgroups has_subgroups = mp_env%mp%subgroups_defined END FUNCTION dbcsr_mp_has_subgroups PURE FUNCTION dbcsr_mp_my_row_group(mp_env) RESULT(row_group) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env TYPE(mp_comm_type) :: row_group row_group = mp_env%mp%prow_group END FUNCTION dbcsr_mp_my_row_group PURE FUNCTION dbcsr_mp_my_col_group(mp_env) RESULT(col_group) TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env TYPE(mp_comm_type) :: col_group col_group = mp_env%mp%pcol_group END FUNCTION dbcsr_mp_my_col_group SUBROUTINE dbcsr_mp_new_transposed(mp_t, mp) !! Transposes a multiprocessor environment TYPE(dbcsr_mp_obj), INTENT(OUT) :: mp_t !! transposed multiprocessor environment TYPE(dbcsr_mp_obj), INTENT(IN) :: mp !! original multiprocessor environment CALL dbcsr_mp_new(mp_t, dbcsr_mp_group(mp), & TRANSPOSE(dbcsr_mp_pgrid(mp)), & dbcsr_mp_mynode(mp), dbcsr_mp_numnodes(mp), & dbcsr_mp_mypcol(mp), dbcsr_mp_myprow(mp)) END SUBROUTINE dbcsr_mp_new_transposed END MODULE dbcsr_mp_methods dbcsr-2.8.0/src/mpi/dbcsr_mp_operations.F000066400000000000000000001136521472627742600203660ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mp_operations !! Wrappers to message passing calls. USE dbcsr_config, ONLY: has_MPI USE dbcsr_data_methods, ONLY: dbcsr_data_get_type USE dbcsr_mp_methods, ONLY: & dbcsr_mp_get_process, dbcsr_mp_grid_setup, dbcsr_mp_group, dbcsr_mp_has_subgroups, & dbcsr_mp_my_col_group, dbcsr_mp_my_row_group, dbcsr_mp_mynode, dbcsr_mp_mypcol, & dbcsr_mp_myprow, dbcsr_mp_npcols, dbcsr_mp_nprows, dbcsr_mp_numnodes, dbcsr_mp_pgrid USE dbcsr_ptr_util, ONLY: memory_copy USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_mp_obj, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_int_4, & dbcsr_type_real_4, & dbcsr_type_real_8 USE dbcsr_kinds, ONLY: real_4, & real_8 USE dbcsr_mpiwrap, ONLY: & mp_allgather, mp_alltoall, mp_gatherv, mp_ibcast, mp_irecv, mp_iscatter, mp_isend, & mp_isendrecv, mp_rget, mp_sendrecv, mp_type_descriptor_type, mp_type_indexed_make_c, & mp_type_indexed_make_d, mp_type_indexed_make_r, mp_type_indexed_make_z, mp_type_make, & mp_waitall, mp_win_create, mp_comm_type, mp_request_type, mp_win_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mp_operations' ! MP routines PUBLIC :: hybrid_alltoall_s1, hybrid_alltoall_d1, & hybrid_alltoall_c1, hybrid_alltoall_z1, & hybrid_alltoall_i1, hybrid_alltoall_any PUBLIC :: dbcsr_allgatherv PUBLIC :: dbcsr_sendrecv_any PUBLIC :: dbcsr_isend_any, dbcsr_irecv_any PUBLIC :: dbcsr_win_create_any, dbcsr_rget_any, dbcsr_ibcast_any PUBLIC :: dbcsr_iscatterv_any, dbcsr_gatherv_any PUBLIC :: dbcsr_isendrecv_any ! Type helpers PUBLIC :: dbcsr_mp_type_from_anytype INTERFACE dbcsr_hybrid_alltoall MODULE PROCEDURE hybrid_alltoall_s1, hybrid_alltoall_d1, & hybrid_alltoall_c1, hybrid_alltoall_z1 MODULE PROCEDURE hybrid_alltoall_i1 MODULE PROCEDURE hybrid_alltoall_any END INTERFACE CONTAINS SUBROUTINE hybrid_alltoall_any(sb, scount, sdispl, & rb, rcount, rdispl, mp_env, most_ptp, remainder_ptp, no_hybrid) TYPE(dbcsr_data_obj), INTENT(IN) :: sb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: scount, sdispl TYPE(dbcsr_data_obj), INTENT(INOUT) :: rb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: rcount, rdispl TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env LOGICAL, INTENT(in), OPTIONAL :: most_ptp, remainder_ptp, no_hybrid CHARACTER(len=*), PARAMETER :: routineN = 'hybrid_alltoall_any' INTEGER :: error_handle ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) SELECT CASE (dbcsr_data_get_type(sb)) CASE (dbcsr_type_real_4) CALL hybrid_alltoall_s1(sb%d%r_sp, scount, sdispl, & rb%d%r_sp, rcount, rdispl, mp_env, & most_ptp, remainder_ptp, no_hybrid) CASE (dbcsr_type_real_8) CALL hybrid_alltoall_d1(sb%d%r_dp, scount, sdispl, & rb%d%r_dp, rcount, rdispl, mp_env, & most_ptp, remainder_ptp, no_hybrid) CASE (dbcsr_type_complex_4) CALL hybrid_alltoall_c1(sb%d%c_sp, scount, sdispl, & rb%d%c_sp, rcount, rdispl, mp_env, & most_ptp, remainder_ptp, no_hybrid) CASE (dbcsr_type_complex_8) CALL hybrid_alltoall_z1(sb%d%c_dp, scount, sdispl, & rb%d%c_dp, rcount, rdispl, mp_env, & most_ptp, remainder_ptp, no_hybrid) CASE default DBCSR_ABORT("Invalid data type") END SELECT CALL timestop(error_handle) END SUBROUTINE hybrid_alltoall_any SUBROUTINE hybrid_alltoall_i1(sb, scount, sdispl, & rb, rcount, rdispl, mp_env, most_ptp, remainder_ptp, no_hybrid) !! Row/column and global all-to-all !! !! Communicator selection !! Uses row and column communicators for row/column !! sends. Remaining sends are performed using the global !! communicator. Point-to-point isend/irecv are used if ptp is !! set, otherwise a alltoall collective call is issued. !! see mp_alltoall INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(in), & TARGET :: sb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: scount, sdispl INTEGER, DIMENSION(:), CONTIGUOUS, & INTENT(INOUT), TARGET :: rb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: rcount, rdispl TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env !! MP Environment LOGICAL, INTENT(IN), OPTIONAL :: most_ptp, remainder_ptp, & no_hybrid !! Use point-to-point for row/column; default is no !! Use point-to-point for remaining; default is no !! Use regular global collective; default is no INTEGER :: mynode, mypcol, myprow, nall_rr, nall_sr, ncol_rr, & ncol_sr, npcols, nprows, nrow_rr, nrow_sr, numnodes, dst, src, & prow, pcol, send_cnt, recv_cnt, tag, i INTEGER, ALLOCATABLE, DIMENSION(:) :: new_rcount, new_rdispl, new_scount, new_sdispl INTEGER, DIMENSION(:, :), POINTER :: pgrid LOGICAL :: most_collective, & remainder_collective, no_h INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: send_data_p, recv_data_p TYPE(dbcsr_mp_obj) :: mpe TYPE(mp_comm_type) :: all_group, grp TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: all_rr, all_sr, col_rr, col_sr, row_rr, row_sr IF (.NOT. dbcsr_mp_has_subgroups(mp_env)) THEN mpe = mp_env CALL dbcsr_mp_grid_setup(mpe) END IF most_collective = .TRUE. remainder_collective = .TRUE. no_h = .FALSE. IF (PRESENT(most_ptp)) most_collective = .NOT. most_ptp IF (PRESENT(remainder_ptp)) remainder_collective = .NOT. remainder_ptp IF (PRESENT(no_hybrid)) no_h = no_hybrid all_group = dbcsr_mp_group(mp_env) ! Don't use subcommunicators if they're not defined. no_h = no_h .OR. .NOT. dbcsr_mp_has_subgroups(mp_env) .OR. .NOT. has_MPI subgrouped: IF (mp_env%mp%subgroups_defined .AND. .NOT. no_h) THEN mynode = dbcsr_mp_mynode(mp_env) numnodes = dbcsr_mp_numnodes(mp_env) nprows = dbcsr_mp_nprows(mp_env) npcols = dbcsr_mp_npcols(mp_env) myprow = dbcsr_mp_myprow(mp_env) mypcol = dbcsr_mp_mypcol(mp_env) pgrid => dbcsr_mp_pgrid(mp_env) ALLOCATE (row_sr(0:npcols - 1)); nrow_sr = 0 ALLOCATE (row_rr(0:npcols - 1)); nrow_rr = 0 ALLOCATE (col_sr(0:nprows - 1)); ncol_sr = 0 ALLOCATE (col_rr(0:nprows - 1)); ncol_rr = 0 ALLOCATE (all_sr(0:numnodes - 1)); nall_sr = 0 ALLOCATE (all_rr(0:numnodes - 1)); nall_rr = 0 ALLOCATE (new_scount(numnodes), new_rcount(numnodes)) ALLOCATE (new_sdispl(numnodes), new_rdispl(numnodes)) IF (.NOT. remainder_collective) THEN CALL remainder_point_to_point() END IF IF (.NOT. most_collective) THEN CALL most_point_to_point() ELSE CALL most_alltoall() END IF IF (remainder_collective) THEN CALL remainder_alltoall() END IF ! Wait for all issued sends and receives. IF (.NOT. most_collective) THEN CALL mp_waitall(row_sr(0:nrow_sr - 1)) CALL mp_waitall(col_sr(0:ncol_sr - 1)) CALL mp_waitall(row_rr(0:nrow_rr - 1)) CALL mp_waitall(col_rr(0:ncol_rr - 1)) END IF IF (.NOT. remainder_collective) THEN CALL mp_waitall(all_sr(1:nall_sr)) CALL mp_waitall(all_rr(1:nall_rr)) END IF ELSE CALL mp_alltoall(sb, scount, sdispl, & rb, rcount, rdispl, & all_group) END IF subgrouped CONTAINS SUBROUTINE most_alltoall() DO pcol = 0, npcols - 1 new_scount(1 + pcol) = scount(1 + pgrid(myprow, pcol)) new_rcount(1 + pcol) = rcount(1 + pgrid(myprow, pcol)) new_sdispl(1 + pcol) = sdispl(1 + pgrid(myprow, pcol)) new_rdispl(1 + pcol) = rdispl(1 + pgrid(myprow, pcol)) END DO CALL mp_alltoall(sb, new_scount(1:npcols), new_sdispl(1:npcols), & rb, new_rcount(1:npcols), new_rdispl(1:npcols), & dbcsr_mp_my_row_group(mp_env)) DO prow = 0, nprows - 1 new_scount(1 + prow) = scount(1 + pgrid(prow, mypcol)) new_rcount(1 + prow) = rcount(1 + pgrid(prow, mypcol)) new_sdispl(1 + prow) = sdispl(1 + pgrid(prow, mypcol)) new_rdispl(1 + prow) = rdispl(1 + pgrid(prow, mypcol)) END DO CALL mp_alltoall(sb, new_scount(1:nprows), new_sdispl(1:nprows), & rb, new_rcount(1:nprows), new_rdispl(1:nprows), & dbcsr_mp_my_col_group(mp_env)) END SUBROUTINE most_alltoall SUBROUTINE most_point_to_point() ! Go through my prow and exchange. DO i = 0, npcols - 1 pcol = MOD(mypcol + i, npcols) grp = dbcsr_mp_my_row_group(mp_env) ! dst = dbcsr_mp_get_process(mp_env, myprow, pcol) send_cnt = scount(dst + 1) send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) tag = 4*mypcol IF (send_cnt .GT. 0) THEN CALL mp_isend(send_data_p, pcol, grp, row_sr(nrow_sr), tag) nrow_sr = nrow_sr + 1 END IF ! pcol = MODULO(mypcol - i, npcols) src = dbcsr_mp_get_process(mp_env, myprow, pcol) recv_cnt = rcount(src + 1) recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) tag = 4*pcol IF (recv_cnt .GT. 0) THEN CALL mp_irecv(recv_data_p, pcol, grp, row_rr(nrow_rr), tag) nrow_rr = nrow_rr + 1 END IF END DO ! go through my pcol and exchange DO i = 0, nprows - 1 prow = MOD(myprow + i, nprows) grp = dbcsr_mp_my_col_group(mp_env) ! dst = dbcsr_mp_get_process(mp_env, prow, mypcol) send_cnt = scount(dst + 1) IF (send_cnt .GT. 0) THEN send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) tag = 4*myprow + 1 CALL mp_isend(send_data_p, prow, grp, col_sr(ncol_sr), tag) ncol_sr = ncol_sr + 1 END IF ! prow = MODULO(myprow - i, nprows) src = dbcsr_mp_get_process(mp_env, prow, mypcol) recv_cnt = rcount(src + 1) IF (recv_cnt .GT. 0) THEN recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) tag = 4*prow + 1 CALL mp_irecv(recv_data_p, prow, grp, col_rr(ncol_rr), tag) ncol_rr = ncol_rr + 1 END IF END DO END SUBROUTINE most_point_to_point SUBROUTINE remainder_alltoall() new_scount(:) = scount(:) new_rcount(:) = rcount(:) DO prow = 0, nprows - 1 new_scount(1 + pgrid(prow, mypcol)) = 0 new_rcount(1 + pgrid(prow, mypcol)) = 0 END DO DO pcol = 0, npcols - 1 new_scount(1 + pgrid(myprow, pcol)) = 0 new_rcount(1 + pgrid(myprow, pcol)) = 0 END DO CALL mp_alltoall(sb, new_scount, sdispl, & rb, new_rcount, rdispl, all_group) END SUBROUTINE remainder_alltoall SUBROUTINE remainder_point_to_point() INTEGER :: col, row DO row = 0, nprows - 1 prow = MOD(row + myprow, nprows) IF (prow .EQ. myprow) CYCLE DO col = 0, npcols - 1 pcol = MOD(col + mypcol, npcols) IF (pcol .EQ. mypcol) CYCLE dst = dbcsr_mp_get_process(mp_env, prow, pcol) send_cnt = scount(dst + 1) IF (send_cnt .GT. 0) THEN tag = 4*mynode + 2 send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) CALL mp_isend(send_data_p, dst, all_group, all_sr(nall_sr + 1), tag) nall_sr = nall_sr + 1 END IF ! src = dbcsr_mp_get_process(mp_env, prow, pcol) recv_cnt = rcount(src + 1) IF (recv_cnt .GT. 0) THEN recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) tag = 4*src + 2 CALL mp_irecv(recv_data_p, src, all_group, all_rr(nall_rr + 1), tag) nall_rr = nall_rr + 1 END IF END DO END DO END SUBROUTINE remainder_point_to_point END SUBROUTINE hybrid_alltoall_i1 FUNCTION dbcsr_mp_type_from_anytype(data_area) RESULT(mp_type) !! Creates an MPI combined type from the given anytype. TYPE(dbcsr_data_obj), INTENT(IN) :: data_area !! Data area of any type TYPE(mp_type_descriptor_type) :: mp_type !! Type descriptor SELECT CASE (data_area%d%data_type) CASE (dbcsr_type_int_4) mp_type = mp_type_make(data_area%d%i4) CASE (dbcsr_type_real_4) mp_type = mp_type_make(data_area%d%r_sp) CASE (dbcsr_type_real_8) mp_type = mp_type_make(data_area%d%r_dp) CASE (dbcsr_type_complex_4) mp_type = mp_type_make(data_area%d%c_sp) CASE (dbcsr_type_complex_8) mp_type = mp_type_make(data_area%d%c_dp) END SELECT END FUNCTION dbcsr_mp_type_from_anytype SUBROUTINE dbcsr_sendrecv_any(msgin, dest, msgout, source, comm) !! sendrecv of encapsulated data. !! @note see mp_sendrecv TYPE(dbcsr_data_obj), INTENT(IN) :: msgin INTEGER, INTENT(IN) :: dest TYPE(dbcsr_data_obj), INTENT(INOUT) :: msgout INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: comm IF (dbcsr_data_get_type(msgin) .NE. dbcsr_data_get_type(msgout)) & DBCSR_ABORT("Different data type for msgin and msgout") SELECT CASE (dbcsr_data_get_type(msgin)) CASE (dbcsr_type_real_4) CALL mp_sendrecv(msgin%d%r_sp, dest, msgout%d%r_sp, source, comm) CASE (dbcsr_type_real_8) CALL mp_sendrecv(msgin%d%r_dp, dest, msgout%d%r_dp, source, comm) CASE (dbcsr_type_complex_4) CALL mp_sendrecv(msgin%d%c_sp, dest, msgout%d%c_sp, source, comm) CASE (dbcsr_type_complex_8) CALL mp_sendrecv(msgin%d%c_dp, dest, msgout%d%c_dp, source, comm) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_sendrecv_any SUBROUTINE dbcsr_isend_any(msgin, dest, comm, request, tag) !! Non-blocking send of encapsulated data. !! @note see mp_isend_iv TYPE(dbcsr_data_obj), INTENT(IN) :: msgin INTEGER, INTENT(IN) :: dest TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(OUT) :: request INTEGER, INTENT(IN), OPTIONAL :: tag SELECT CASE (dbcsr_data_get_type(msgin)) CASE (dbcsr_type_real_4) CALL mp_isend(msgin%d%r_sp, dest, comm, request, tag) CASE (dbcsr_type_real_8) CALL mp_isend(msgin%d%r_dp, dest, comm, request, tag) CASE (dbcsr_type_complex_4) CALL mp_isend(msgin%d%c_sp, dest, comm, request, tag) CASE (dbcsr_type_complex_8) CALL mp_isend(msgin%d%c_dp, dest, comm, request, tag) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_isend_any SUBROUTINE dbcsr_irecv_any(msgin, source, comm, request, tag) !! Non-blocking recv of encapsulated data. !! @note see mp_irecv_iv TYPE(dbcsr_data_obj), INTENT(IN) :: msgin INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(OUT) :: request INTEGER, INTENT(IN), OPTIONAL :: tag SELECT CASE (dbcsr_data_get_type(msgin)) CASE (dbcsr_type_real_4) CALL mp_irecv(msgin%d%r_sp, source, comm, request, tag) CASE (dbcsr_type_real_8) CALL mp_irecv(msgin%d%r_dp, source, comm, request, tag) CASE (dbcsr_type_complex_4) CALL mp_irecv(msgin%d%c_sp, source, comm, request, tag) CASE (dbcsr_type_complex_8) CALL mp_irecv(msgin%d%c_dp, source, comm, request, tag) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_irecv_any SUBROUTINE dbcsr_win_create_any(base, comm, win) !! Window initialization function of encapsulated data. TYPE(dbcsr_data_obj), INTENT(IN) :: base TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_win_type), INTENT(OUT) :: win SELECT CASE (dbcsr_data_get_type(base)) CASE (dbcsr_type_real_4) CALL mp_win_create(base%d%r_sp, comm, win) CASE (dbcsr_type_real_8) CALL mp_win_create(base%d%r_dp, comm, win) CASE (dbcsr_type_complex_4) CALL mp_win_create(base%d%c_sp, comm, win) CASE (dbcsr_type_complex_8) CALL mp_win_create(base%d%c_dp, comm, win) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_win_create_any SUBROUTINE dbcsr_rget_any(base, source, win, win_data, myproc, disp, request, & !! Single-sided Get function of encapsulated data. origin_datatype, target_datatype) TYPE(dbcsr_data_obj), INTENT(IN) :: base INTEGER, INTENT(IN) :: source TYPE(mp_win_type), INTENT(IN) :: win TYPE(dbcsr_data_obj), INTENT(IN) :: win_data INTEGER, INTENT(IN), OPTIONAL :: myproc, disp TYPE(mp_request_type), INTENT(OUT) :: request TYPE(mp_type_descriptor_type), INTENT(IN), & OPTIONAL :: origin_datatype, target_datatype IF (dbcsr_data_get_type(base) /= dbcsr_data_get_type(win_data)) & DBCSR_ABORT("Mismatch data type between buffer and window") SELECT CASE (dbcsr_data_get_type(base)) CASE (dbcsr_type_real_4) CALL mp_rget(base%d%r_sp, source, win, win_data%d%r_sp, myproc, & disp, request, origin_datatype, target_datatype) CASE (dbcsr_type_real_8) CALL mp_rget(base%d%r_dp, source, win, win_data%d%r_dp, myproc, & disp, request, origin_datatype, target_datatype) CASE (dbcsr_type_complex_4) CALL mp_rget(base%d%c_sp, source, win, win_data%d%c_sp, myproc, & disp, request, origin_datatype, target_datatype) CASE (dbcsr_type_complex_8) CALL mp_rget(base%d%c_dp, source, win, win_data%d%c_dp, myproc, & disp, request, origin_datatype, target_datatype) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_rget_any SUBROUTINE dbcsr_ibcast_any(base, source, grp, request) !! Bcast function of encapsulated data. TYPE(dbcsr_data_obj), INTENT(IN) :: base INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: grp TYPE(mp_request_type), INTENT(INOUT) :: request SELECT CASE (dbcsr_data_get_type(base)) CASE (dbcsr_type_real_4) CALL mp_ibcast(base%d%r_sp, source, grp, request) CASE (dbcsr_type_real_8) CALL mp_ibcast(base%d%r_dp, source, grp, request) CASE (dbcsr_type_complex_4) CALL mp_ibcast(base%d%c_sp, source, grp, request) CASE (dbcsr_type_complex_8) CALL mp_ibcast(base%d%c_dp, source, grp, request) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_ibcast_any SUBROUTINE dbcsr_iscatterv_any(base, counts, displs, msg, recvcount, root, grp, request) !! Scatter function of encapsulated data. TYPE(dbcsr_data_obj), INTENT(IN) :: base INTEGER, DIMENSION(:), INTENT(IN), CONTIGUOUS :: counts, displs TYPE(dbcsr_data_obj), INTENT(INOUT) :: msg INTEGER, INTENT(IN) :: recvcount, root TYPE(mp_comm_type), INTENT(IN) :: grp TYPE(mp_request_type), INTENT(INOUT) :: request IF (dbcsr_data_get_type(base) .NE. dbcsr_data_get_type(msg)) & DBCSR_ABORT("Different data type for msgin and msgout") SELECT CASE (dbcsr_data_get_type(base)) CASE (dbcsr_type_real_4) CALL mp_iscatter(base%d%r_sp, counts, displs, msg%d%r_sp, recvcount, root, grp, request) CASE (dbcsr_type_real_8) CALL mp_iscatter(base%d%r_dp, counts, displs, msg%d%r_dp, recvcount, root, grp, request) CASE (dbcsr_type_complex_4) CALL mp_iscatter(base%d%c_sp, counts, displs, msg%d%c_sp, recvcount, root, grp, request) CASE (dbcsr_type_complex_8) CALL mp_iscatter(base%d%c_dp, counts, displs, msg%d%c_dp, recvcount, root, grp, request) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_iscatterv_any SUBROUTINE dbcsr_gatherv_any(base, ub_base, msg, counts, displs, root, grp) !! Gather function of encapsulated data. TYPE(dbcsr_data_obj), INTENT(IN) :: base INTEGER, INTENT(IN) :: ub_base TYPE(dbcsr_data_obj), INTENT(INOUT) :: msg INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: counts, displs INTEGER, INTENT(IN) :: root TYPE(mp_comm_type), INTENT(IN) :: grp IF (dbcsr_data_get_type(base) .NE. dbcsr_data_get_type(msg)) & DBCSR_ABORT("Different data type for msgin and msgout") SELECT CASE (dbcsr_data_get_type(base)) CASE (dbcsr_type_real_4) CALL mp_gatherv(base%d%r_sp(:ub_base), msg%d%r_sp, counts, displs, root, grp) CASE (dbcsr_type_real_8) CALL mp_gatherv(base%d%r_dp(:ub_base), msg%d%r_dp, counts, displs, root, grp) CASE (dbcsr_type_complex_4) CALL mp_gatherv(base%d%c_sp(:ub_base), msg%d%c_sp, counts, displs, root, grp) CASE (dbcsr_type_complex_8) CALL mp_gatherv(base%d%c_dp(:ub_base), msg%d%c_dp, counts, displs, root, grp) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_gatherv_any SUBROUTINE dbcsr_isendrecv_any(msgin, dest, msgout, source, grp, send_request, recv_request) !! Send/Recv function of encapsulated data. TYPE(dbcsr_data_obj), INTENT(IN) :: msgin INTEGER, INTENT(IN) :: dest TYPE(dbcsr_data_obj), INTENT(INOUT) :: msgout INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: grp TYPE(mp_request_type), INTENT(OUT) :: send_request, recv_request IF (dbcsr_data_get_type(msgin) .NE. dbcsr_data_get_type(msgout)) & DBCSR_ABORT("Different data type for msgin and msgout") SELECT CASE (dbcsr_data_get_type(msgin)) CASE (dbcsr_type_real_4) CALL mp_isendrecv(msgin%d%r_sp, dest, & msgout%d%r_sp, source, & grp, send_request, recv_request) CASE (dbcsr_type_real_8) CALL mp_isendrecv(msgin%d%r_dp, dest, & msgout%d%r_dp, source, & grp, send_request, recv_request) CASE (dbcsr_type_complex_4) CALL mp_isendrecv(msgin%d%c_sp, dest, & msgout%d%c_sp, source, & grp, send_request, recv_request) CASE (dbcsr_type_complex_8) CALL mp_isendrecv(msgin%d%c_dp, dest, & msgout%d%c_dp, source, & grp, send_request, recv_request) CASE default DBCSR_ABORT("Incorrect data type") END SELECT END SUBROUTINE dbcsr_isendrecv_any SUBROUTINE dbcsr_allgatherv(send_data, scount, recv_data, recv_count, recv_displ, gid) !! Allgather of encapsulated data !! @note see mp_allgatherv_dv TYPE(dbcsr_data_obj), INTENT(IN) :: send_data INTEGER, INTENT(IN) :: scount TYPE(dbcsr_data_obj), INTENT(INOUT) :: recv_data INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: recv_count, recv_displ TYPE(mp_comm_type), INTENT(IN) :: gid IF (dbcsr_data_get_type(send_data) /= dbcsr_data_get_type(recv_data)) & DBCSR_ABORT("Data type mismatch") SELECT CASE (dbcsr_data_get_type(send_data)) CASE (dbcsr_type_real_4) CALL mp_allgather(send_data%d%r_sp(1:scount), recv_data%d%r_sp, & recv_count, recv_displ, gid) CASE (dbcsr_type_real_8) CALL mp_allgather(send_data%d%r_dp(1:scount), recv_data%d%r_dp, & recv_count, recv_displ, gid) CASE (dbcsr_type_complex_4) CALL mp_allgather(send_data%d%c_sp(1:scount), recv_data%d%c_sp, & recv_count, recv_displ, gid) CASE (dbcsr_type_complex_8) CALL mp_allgather(send_data%d%c_dp(1:scount), recv_data%d%c_dp, & recv_count, recv_displ, gid) CASE default DBCSR_ABORT("Invalid data type") END SELECT END SUBROUTINE dbcsr_allgatherv #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE hybrid_alltoall_${nametype1}$1(sb, scount, sdispl, & rb, rcount, rdispl, mp_env, most_ptp, remainder_ptp, no_hybrid) !! Row/column and global all-to-all !! !! Communicator selection !! Uses row and column communicators for row/column !! sends. Remaining sends are performed using the global !! communicator. Point-to-point isend/irecv are used if ptp is !! set, otherwise a alltoall collective call is issued. !! see mp_alltoall ${type1}$, DIMENSION(:), & CONTIGUOUS, INTENT(in), TARGET :: sb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: scount, sdispl ${type1}$, DIMENSION(:), & CONTIGUOUS, INTENT(INOUT), TARGET :: rb INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: rcount, rdispl TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env !! MP Environment LOGICAL, INTENT(in), OPTIONAL :: most_ptp, remainder_ptp, & no_hybrid !! Use point-to-point for row/column; default is no !! Use point-to-point for remaining; default is no !! Use regular global collective; default is no INTEGER :: mynode, mypcol, myprow, nall_rr, nall_sr, ncol_rr, & ncol_sr, npcols, nprows, nrow_rr, nrow_sr, numnodes, dst, src, & prow, pcol, send_cnt, recv_cnt, tag, i INTEGER, ALLOCATABLE, DIMENSION(:) :: new_rcount, new_rdispl, new_scount, new_sdispl INTEGER, DIMENSION(:, :), CONTIGUOUS, POINTER :: pgrid LOGICAL :: most_collective, & remainder_collective, no_h ${type1}$, DIMENSION(:), CONTIGUOUS, POINTER :: send_data_p, recv_data_p TYPE(dbcsr_mp_obj) :: mpe TYPE(mp_comm_type) :: all_group, grp TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:) :: all_rr, all_sr, col_rr, col_sr, row_rr, row_sr IF (.NOT. dbcsr_mp_has_subgroups(mp_env)) THEN mpe = mp_env CALL dbcsr_mp_grid_setup(mpe) END IF most_collective = .TRUE. remainder_collective = .TRUE. no_h = .FALSE. IF (PRESENT(most_ptp)) most_collective = .NOT. most_ptp IF (PRESENT(remainder_ptp)) remainder_collective = .NOT. remainder_ptp IF (PRESENT(no_hybrid)) no_h = no_hybrid all_group = dbcsr_mp_group(mp_env) ! Don't use subcommunicators if they're not defined. no_h = no_h .OR. .NOT. dbcsr_mp_has_subgroups(mp_env) .OR. .NOT. has_MPI subgrouped: IF (mp_env%mp%subgroups_defined .AND. .NOT. no_h) THEN mynode = dbcsr_mp_mynode(mp_env) numnodes = dbcsr_mp_numnodes(mp_env) nprows = dbcsr_mp_nprows(mp_env) npcols = dbcsr_mp_npcols(mp_env) myprow = dbcsr_mp_myprow(mp_env) mypcol = dbcsr_mp_mypcol(mp_env) pgrid => dbcsr_mp_pgrid(mp_env) ALLOCATE (row_sr(0:npcols - 1)); nrow_sr = 0 ALLOCATE (row_rr(0:npcols - 1)); nrow_rr = 0 ALLOCATE (col_sr(0:nprows - 1)); ncol_sr = 0 ALLOCATE (col_rr(0:nprows - 1)); ncol_rr = 0 ALLOCATE (all_sr(0:numnodes - 1)); nall_sr = 0 ALLOCATE (all_rr(0:numnodes - 1)); nall_rr = 0 ALLOCATE (new_scount(numnodes), new_rcount(numnodes)) ALLOCATE (new_sdispl(numnodes), new_rdispl(numnodes)) IF (.NOT. remainder_collective) THEN CALL remainder_point_to_point() END IF IF (.NOT. most_collective) THEN CALL most_point_to_point() ELSE CALL most_alltoall() END IF IF (remainder_collective) THEN CALL remainder_alltoall() END IF ! Wait for all issued sends and receives. IF (.NOT. most_collective) THEN CALL mp_waitall(row_sr(0:nrow_sr - 1)) CALL mp_waitall(col_sr(0:ncol_sr - 1)) CALL mp_waitall(row_rr(0:nrow_rr - 1)) CALL mp_waitall(col_rr(0:ncol_rr - 1)) END IF IF (.NOT. remainder_collective) THEN CALL mp_waitall(all_sr(1:nall_sr)) CALL mp_waitall(all_rr(1:nall_rr)) END IF ELSE CALL mp_alltoall(sb, scount, sdispl, & rb, rcount, rdispl, & all_group) END IF subgrouped CONTAINS SUBROUTINE most_alltoall() DO pcol = 0, npcols - 1 new_scount(1 + pcol) = scount(1 + pgrid(myprow, pcol)) new_rcount(1 + pcol) = rcount(1 + pgrid(myprow, pcol)) new_sdispl(1 + pcol) = sdispl(1 + pgrid(myprow, pcol)) new_rdispl(1 + pcol) = rdispl(1 + pgrid(myprow, pcol)) END DO CALL mp_alltoall(sb, new_scount(1:npcols), new_sdispl(1:npcols), & rb, new_rcount(1:npcols), new_rdispl(1:npcols), & dbcsr_mp_my_row_group(mp_env)) DO prow = 0, nprows - 1 new_scount(1 + prow) = scount(1 + pgrid(prow, mypcol)) new_rcount(1 + prow) = rcount(1 + pgrid(prow, mypcol)) new_sdispl(1 + prow) = sdispl(1 + pgrid(prow, mypcol)) new_rdispl(1 + prow) = rdispl(1 + pgrid(prow, mypcol)) END DO CALL mp_alltoall(sb, new_scount(1:nprows), new_sdispl(1:nprows), & rb, new_rcount(1:nprows), new_rdispl(1:nprows), & dbcsr_mp_my_col_group(mp_env)) END SUBROUTINE most_alltoall SUBROUTINE most_point_to_point() ! Go through my prow and exchange. DO i = 0, npcols - 1 pcol = MOD(mypcol + i, npcols) grp = dbcsr_mp_my_row_group(mp_env) ! dst = dbcsr_mp_get_process(mp_env, myprow, pcol) send_cnt = scount(dst + 1) IF (send_cnt .GT. 0) THEN send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) IF (pcol .NE. mypcol) THEN tag = 4*mypcol CALL mp_isend(send_data_p, pcol, grp, row_sr(nrow_sr), tag) nrow_sr = nrow_sr + 1 END IF END IF ! pcol = MODULO(mypcol - i, npcols) src = dbcsr_mp_get_process(mp_env, myprow, pcol) recv_cnt = rcount(src + 1) IF (recv_cnt .GT. 0) THEN recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) IF (pcol .NE. mypcol) THEN tag = 4*pcol CALL mp_irecv(recv_data_p, pcol, grp, row_rr(nrow_rr), tag) nrow_rr = nrow_rr + 1 ELSE CALL memory_copy(recv_data_p, send_data_p, recv_cnt) END IF END IF END DO ! go through my pcol and exchange DO i = 0, nprows - 1 prow = MOD(myprow + i, nprows) grp = dbcsr_mp_my_col_group(mp_env) ! dst = dbcsr_mp_get_process(mp_env, prow, mypcol) send_cnt = scount(dst + 1) IF (send_cnt .GT. 0) THEN send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) IF (prow .NE. myprow) THEN tag = 4*myprow + 1 CALL mp_isend(send_data_p, prow, grp, col_sr(ncol_sr), tag) ncol_sr = ncol_sr + 1 END IF END IF ! prow = MODULO(myprow - i, nprows) src = dbcsr_mp_get_process(mp_env, prow, mypcol) recv_cnt = rcount(src + 1) IF (recv_cnt .GT. 0) THEN recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) IF (prow .NE. myprow) THEN tag = 4*prow + 1 CALL mp_irecv(recv_data_p, prow, grp, col_rr(ncol_rr), tag) ncol_rr = ncol_rr + 1 ELSE CALL memory_copy(recv_data_p, send_data_p, recv_cnt) END IF END IF END DO END SUBROUTINE most_point_to_point SUBROUTINE remainder_alltoall() new_scount(:) = scount(:) new_rcount(:) = rcount(:) DO prow = 0, nprows - 1 new_scount(1 + pgrid(prow, mypcol)) = 0 new_rcount(1 + pgrid(prow, mypcol)) = 0 END DO DO pcol = 0, npcols - 1 new_scount(1 + pgrid(myprow, pcol)) = 0 new_rcount(1 + pgrid(myprow, pcol)) = 0 END DO CALL mp_alltoall(sb, new_scount, sdispl, & rb, new_rcount, rdispl, all_group) END SUBROUTINE remainder_alltoall SUBROUTINE remainder_point_to_point() INTEGER :: col, row DO row = 0, nprows - 1 prow = MOD(row + myprow, nprows) IF (prow .EQ. myprow) CYCLE DO col = 0, npcols - 1 pcol = MOD(col + mypcol, npcols) IF (pcol .EQ. mypcol) CYCLE dst = dbcsr_mp_get_process(mp_env, prow, pcol) send_cnt = scount(dst + 1) IF (send_cnt .GT. 0) THEN send_data_p => sb(1 + sdispl(dst + 1):1 + sdispl(dst + 1) + send_cnt - 1) tag = 4*mynode + 2 CALL mp_isend(send_data_p, dst, all_group, all_sr(nall_sr + 1), tag) nall_sr = nall_sr + 1 END IF ! src = dbcsr_mp_get_process(mp_env, prow, pcol) recv_cnt = rcount(src + 1) IF (recv_cnt .GT. 0) THEN recv_data_p => rb(1 + rdispl(src + 1):1 + rdispl(src + 1) + recv_cnt - 1) tag = 4*src + 2 CALL mp_irecv(recv_data_p, src, all_group, all_rr(nall_rr + 1), tag) nall_rr = nall_rr + 1 END IF END DO END DO END SUBROUTINE remainder_point_to_point END SUBROUTINE hybrid_alltoall_${nametype1}$1 #:endfor END MODULE dbcsr_mp_operations dbcsr-2.8.0/src/mpi/dbcsr_mpiwrap.F000066400000000000000000006176171472627742600172000ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_mpiwrap !! Interface to the message passing library MPI USE ISO_C_BINDING, ONLY: C_F_POINTER, & C_PTR USE dbcsr_kinds, ONLY: & dp, int_4, int_4_size, int_8, int_8_size, real_4, real_4_size, real_8, & real_8_size USE dbcsr_machine, ONLY: m_abort, m_hostnm #include "base/dbcsr_base_uses.f90" #:include 'dbcsr_mpiwrap.fypp' #if defined(__parallel) && defined(__USE_MPI_F08) USE mpi_f08, ONLY: mpi_datatype, mpi_comm, mpi_request, mpi_win, mpi_file, mpi_info, mpi_status, mpi_group, MPI_ANY_TAG, & MPI_ANY_SOURCE, MPI_COMM_NULL, MPI_COMM_SELF, MPI_COMM_WORLD, MPI_REQUEST_NULL, MPI_WIN_NULL, & MPI_FILE_NULL, MPI_INFO_NULL, MPI_DATATYPE_NULL, MPI_STATUS_SIZE, MPI_PROC_NULL, & MPI_MAX_LIBRARY_VERSION_STRING, MPI_OFFSET_KIND, MPI_ADDRESS_KIND, MPI_MODE_CREATE, & MPI_MODE_RDONLY, MPI_MODE_WRONLY, MPI_MODE_RDWR, MPI_MODE_EXCL, MPI_MODE_APPEND, & MPI_MAX_ERROR_STRING, MPI_IDENT, MPI_CONGRUENT, MPI_SIMILAR, MPI_UNEQUAL, MPI_COMPLEX, MPI_DOUBLE_COMPLEX, & MPI_INTEGER, MPI_LOGICAL, MPI_DOUBLE_PRECISION, MPI_STATUS_IGNORE, MPI_TYPE_SIZE, MPI_FILE_READ_AT_ALL, & MPI_FILE_READ_AT, mpi_type_indexed, mpi_irecv, mpi_recv, mpi_isend, mpi_send, mpi_sendrecv, mpi_allreduce, & mpi_reduce, mpi_barrier, mpi_ibarrier, mpi_iallreduce, mpi_test, mpi_probe, mpi_wait, mpi_iprobe, & mpi_testany, mpi_testall, mpi_waitany, mpi_waitall, mpi_allgather, mpi_allgatherv, mpi_iallgather, & mpi_iallgatherv, mpi_gather, mpi_gatherv, mpi_scatter, mpi_scatterv, mpi_iscatterv, mpi_iscatter, & mpi_scan, mpi_alltoall, mpi_alltoallv, mpi_type_indexed, mpi_bcast, mpi_ibcast, mpi_group_free, & mpi_comm_free, mpi_comm_create, mpi_win_create, mpi_rget, mpi_free_mem, mpi_get_address, & MPI_FILE_WRITE_AT, MPI_FILE_WRITE_AT_ALL, mpi_comm_group, mpi_init, mpi_init_thread, mpi_bottom, & MPI_IN_PLACE, MPI_MIN, MPI_MAX, MPI_SUM, MPI_PROD, MPI_SOURCE, MPI_TAG, MPI_REAL, MPI_INTEGER8, & MPI_MODE_NOCHECK, MPI_CHARACTER, MPI_ERRORS_RETURN, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, MPI_LOR, & MPI_MINLOC, MPI_SUCCESS, MPI_THREAD_FUNNELED #endif #if defined(__parallel) && ! defined(__USE_MPI_F08) USE mpi #endif ! subroutines: unfortunately, mpi implementations do not provide interfaces for all subroutines (problems with types and ranks explosion), ! we do not quite know what is in the module, so we can not include any.... ! to nevertheless get checking for what is included, we use the mpi module without use clause, getting all there is ! USE mpi, ONLY: mpi_allgather, mpi_allgatherv, mpi_alloc_mem, mpi_allreduce, mpi_alltoall, mpi_alltoallv, mpi_bcast,& ! mpi_cart_coords, mpi_cart_create, mpi_cart_get, mpi_cart_rank, mpi_cart_sub, mpi_dims_create, mpi_file_close,& ! mpi_file_get_size, mpi_file_open, mpi_file_read_at_all, mpi_file_read_at, mpi_file_write_at_all,& ! mpi_file_write_at, mpi_free_mem, mpi_gather, mpi_gatherv, mpi_get_address, mpi_group_translate_ranks, mpi_irecv,& ! mpi_isend, mpi_recv, mpi_reduce, mpi_reduce_scatter, mpi_rget, mpi_scatter, mpi_send,& ! mpi_sendrecv, mpi_sendrecv_replace, mpi_testany, mpi_waitall, mpi_waitany, mpi_win_create ! functions ! USE mpi, ONLY: mpi_wtime ! constants ! USE mpi, ONLY: MPI_DOUBLE_PRECISION, MPI_DOUBLE_COMPLEX, MPI_REAL, MPI_COMPLEX, MPI_ANY_TAG,& ! MPI_ANY_SOURCE, MPI_COMM_NULL, MPI_REQUEST_NULL, MPI_WIN_NULL, MPI_STATUS_SIZE, MPI_STATUS_IGNORE, MPI_STATUSES_IGNORE, & ! MPI_ADDRESS_KIND, MPI_OFFSET_KIND, MPI_MODE_CREATE, MPI_MODE_RDONLY, MPI_MODE_WRONLY,& ! MPI_MODE_RDWR, MPI_MODE_EXCL, MPI_COMM_SELF, MPI_COMM_WORLD, MPI_THREAD_FUNNELED,& ! MPI_ERRORS_RETURN, MPI_SUCCESS, MPI_MAX_PROCESSOR_NAME, MPI_MAX_ERROR_STRING, MPI_IDENT,& ! MPI_UNEQUAL, MPI_MAX, MPI_SUM, MPI_INFO_NULL, MPI_IN_PLACE, MPI_CONGRUENT, MPI_SIMILAR, MPI_MIN, MPI_SOURCE,& ! MPI_TAG, MPI_INTEGER8, MPI_INTEGER, MPI_MAXLOC, MPI_2INTEGER, MPI_MINLOC, MPI_LOGICAL, MPI_2DOUBLE_PRECISION,& ! MPI_LOR, MPI_CHARACTER, MPI_BOTTOM, MPI_MODE_NOCHECK, MPI_2REAL ! To simplify the transition between the old MPI module and the F08-style module, we introduce these macros to switch between the required handle types ! Unfortunately, Fortran does not offer something like typedef in C/C++ ! ! MPI_STATUS_ARRAY is a macro to provide the appropriate type of arrays of status variables because with mpi. ! ! MPI_STATUS_EXTRACT is a macro to provide an extraction method from the respective MPI_Status objects/ status arrays depending on the MPI library in use. ! Use it as " MPI_STATUS_EXTRACT()". ! The space before MPI_STATUS_EXTRACT is compulsory to allow the C-preprocessor to identify the macro. ! In Fortran, this space is ignored according to the standards. #if defined(__parallel) && defined(__USE_MPI_F08) #define MPI_DATA_TYPE TYPE(MPI_Datatype) #define MPI_COMM_TYPE TYPE(MPI_Comm) #define MPI_REQUEST_TYPE TYPE(MPI_Request) #define MPI_WIN_TYPE TYPE(MPI_Win) #define MPI_FILE_TYPE TYPE(MPI_File) #define MPI_INFO_TYPE TYPE(MPI_Info) #define MPI_STATUS_TYPE TYPE(MPI_Status) #define MPI_STATUS_TYPE_ARRAY(X) TYPE(MPI_Status),DIMENSION(X) #define MPI_GROUP_TYPE TYPE(MPI_Group) #define MPI_STATUS_EXTRACT(X) %X #else #define MPI_DATA_TYPE INTEGER #define MPI_COMM_TYPE INTEGER #define MPI_REQUEST_TYPE INTEGER #define MPI_WIN_TYPE INTEGER #define MPI_FILE_TYPE INTEGER #define MPI_INFO_TYPE INTEGER #define MPI_STATUS_TYPE INTEGER,DIMENSION(MPI_STATUS_SIZE) #define MPI_STATUS_TYPE_ARRAY(X) INTEGER,DIMENSION(MPI_STATUS_SIZE,X) #define MPI_GROUP_TYPE INTEGER #define MPI_STATUS_EXTRACT(X) (X) #endif IMPLICIT NONE PRIVATE ! parameters that might be needed #if defined(__parallel) LOGICAL, PARAMETER :: dbcsr_is_parallel = .TRUE. INTEGER, PARAMETER, PUBLIC :: mp_any_tag = MPI_ANY_TAG INTEGER, PARAMETER, PUBLIC :: mp_any_source = MPI_ANY_SOURCE MPI_COMM_TYPE, PARAMETER :: mp_comm_null_handle = MPI_COMM_NULL MPI_COMM_TYPE, PARAMETER :: mp_comm_self_handle = MPI_COMM_SELF MPI_COMM_TYPE, PARAMETER :: mp_comm_world_handle = MPI_COMM_WORLD MPI_REQUEST_TYPE, PARAMETER :: mp_request_null_handle = MPI_REQUEST_NULL MPI_WIN_TYPE, PARAMETER :: mp_win_null_handle = MPI_WIN_NULL MPI_FILE_TYPE, PARAMETER :: mp_file_null_handle = MPI_FILE_NULL MPI_INFO_TYPE, PARAMETER :: mp_info_null_handle = MPI_INFO_NULL MPI_DATA_TYPE, PARAMETER :: mp_datatype_null_handle = MPI_DATATYPE_NULL INTEGER, PARAMETER, PUBLIC :: mp_status_size = MPI_STATUS_SIZE INTEGER, PARAMETER, PUBLIC :: mp_proc_null = MPI_PROC_NULL ! Set max allocatable memory by MPI to 2 GiByte INTEGER(KIND=MPI_ADDRESS_KIND), PARAMETER, PRIVATE :: mp_max_memory_size = HUGE(INT(1, KIND=int_4)) INTEGER, PARAMETER, PUBLIC :: mp_max_library_version_string = MPI_MAX_LIBRARY_VERSION_STRING INTEGER, PARAMETER, PUBLIC :: file_offset = MPI_OFFSET_KIND INTEGER, PARAMETER, PUBLIC :: address_kind = MPI_ADDRESS_KIND INTEGER, PARAMETER, PUBLIC :: file_amode_create = MPI_MODE_CREATE INTEGER, PARAMETER, PUBLIC :: file_amode_rdonly = MPI_MODE_RDONLY INTEGER, PARAMETER, PUBLIC :: file_amode_wronly = MPI_MODE_WRONLY INTEGER, PARAMETER, PUBLIC :: file_amode_rdwr = MPI_MODE_RDWR INTEGER, PARAMETER, PUBLIC :: file_amode_excl = MPI_MODE_EXCL INTEGER, PARAMETER, PUBLIC :: file_amode_append = MPI_MODE_APPEND #else LOGICAL, PARAMETER :: dbcsr_is_parallel = .FALSE. INTEGER, PARAMETER, PUBLIC :: mp_any_tag = -1 INTEGER, PARAMETER, PUBLIC :: mp_any_source = -2 MPI_COMM_TYPE, PARAMETER :: mp_comm_null_handle = -3 MPI_COMM_TYPE, PARAMETER :: mp_comm_self_handle = -11 MPI_COMM_TYPE, PARAMETER :: mp_comm_world_handle = -12 MPI_REQUEST_TYPE, PARAMETER :: mp_request_null_handle = -4 MPI_WIN_TYPE, PARAMETER :: mp_win_null_handle = -5 MPI_FILE_TYPE, PARAMETER :: mp_file_null_handle = -6 MPI_INFO_TYPE, PARAMETER :: mp_info_null_handle = -7 MPI_DATA_TYPE, PARAMETER :: mp_datatype_null_handle = -13 INTEGER, PARAMETER, PUBLIC :: mp_status_size = -7 INTEGER, PARAMETER, PUBLIC :: mp_proc_null = -8 INTEGER, PARAMETER, PUBLIC :: mp_max_library_version_string = 1 INTEGER, PARAMETER, PUBLIC :: file_offset = int_8 INTEGER, PARAMETER, PUBLIC :: address_kind = int_8 INTEGER, PARAMETER, PUBLIC :: file_amode_create = 1 INTEGER, PARAMETER, PUBLIC :: file_amode_rdonly = 2 INTEGER, PARAMETER, PUBLIC :: file_amode_wronly = 4 INTEGER, PARAMETER, PUBLIC :: file_amode_rdwr = 8 INTEGER, PARAMETER, PUBLIC :: file_amode_excl = 64 INTEGER, PARAMETER, PUBLIC :: file_amode_append = 128 #endif ! MPI wrapper types (keep the handles private for to switch between serial mode/old mpi module and mpi_f08!) TYPE mp_comm_type PRIVATE MPI_COMM_TYPE :: handle = mp_comm_null_handle CONTAINS PROCEDURE, PUBLIC, PASS(comm), NON_OVERRIDABLE :: get_handle => mp_get_comm_handle PROCEDURE, PUBLIC, PASS(comm), NON_OVERRIDABLE :: set_handle => mp_set_comm_handle PROCEDURE, PRIVATE, PASS(comm1), NON_OVERRIDABLE :: mp_comm_op_eq GENERIC, PUBLIC :: OPERATOR(.EQ.) => mp_comm_op_eq PROCEDURE, PRIVATE, PASS(comm1), NON_OVERRIDABLE :: mp_comm_op_ne GENERIC, PUBLIC :: OPERATOR(.NE.) => mp_comm_op_ne END TYPE mp_comm_type TYPE mp_request_type PRIVATE MPI_REQUEST_TYPE :: handle = mp_request_null_handle CONTAINS PROCEDURE, PUBLIC, PASS(request), NON_OVERRIDABLE :: get_handle => mp_get_request_handle PROCEDURE, PUBLIC, PASS(request), NON_OVERRIDABLE :: set_handle => mp_set_request_handle PROCEDURE, PRIVATE, PASS(request1), NON_OVERRIDABLE :: mp_request_op_eq GENERIC, PUBLIC :: OPERATOR(.EQ.) => mp_request_op_eq PROCEDURE, PRIVATE, PASS(request1), NON_OVERRIDABLE :: mp_request_op_ne GENERIC, PUBLIC :: OPERATOR(.NE.) => mp_request_op_ne END TYPE mp_request_type TYPE mp_win_type PRIVATE MPI_WIN_TYPE :: handle = mp_win_null_handle CONTAINS PROCEDURE, PUBLIC, PASS(win), NON_OVERRIDABLE :: get_handle => mp_get_win_handle PROCEDURE, PUBLIC, PASS(win), NON_OVERRIDABLE :: set_handle => mp_set_win_handle PROCEDURE, PRIVATE, PASS(win1), NON_OVERRIDABLE :: mp_win_op_eq GENERIC, PUBLIC :: OPERATOR(.EQ.) => mp_win_op_eq PROCEDURE, PRIVATE, PASS(win1), NON_OVERRIDABLE :: mp_win_op_ne GENERIC, PUBLIC :: OPERATOR(.NE.) => mp_win_op_ne END TYPE mp_win_type TYPE mp_file_type PRIVATE MPI_FILE_TYPE :: handle = mp_file_null_handle CONTAINS PROCEDURE, PUBLIC, PASS(file), NON_OVERRIDABLE :: get_handle => mp_get_file_handle PROCEDURE, PUBLIC, PASS(file), NON_OVERRIDABLE :: set_handle => mp_set_file_handle PROCEDURE, PRIVATE, PASS(file1), NON_OVERRIDABLE :: mp_file_op_eq GENERIC, PUBLIC :: OPERATOR(.EQ.) => mp_file_op_eq PROCEDURE, PRIVATE, PASS(file1), NON_OVERRIDABLE :: mp_file_op_ne GENERIC, PUBLIC :: OPERATOR(.NE.) => mp_file_op_ne END TYPE mp_file_type TYPE mp_info_type PRIVATE MPI_INFO_TYPE :: handle = mp_info_null_handle CONTAINS PROCEDURE, PUBLIC, PASS(info), NON_OVERRIDABLE :: get_handle => mp_get_info_handle PROCEDURE, PUBLIC, PASS(info), NON_OVERRIDABLE :: set_handle => mp_set_info_handle PROCEDURE, PRIVATE, PASS(info1), NON_OVERRIDABLE :: mp_info_op_eq GENERIC, PUBLIC :: OPERATOR(.EQ.) => mp_info_op_eq PROCEDURE, PRIVATE, PASS(info1), NON_OVERRIDABLE :: mp_info_op_ne GENERIC, PUBLIC :: OPERATOR(.NE.) => mp_info_op_ne END TYPE mp_info_type ! The actual MPI wrapper constants TYPE(mp_comm_type), PARAMETER, PUBLIC :: mp_comm_null = mp_comm_type(mp_comm_null_handle) TYPE(mp_comm_type), PARAMETER, PUBLIC :: mp_comm_self = mp_comm_type(mp_comm_self_handle) TYPE(mp_comm_type), PARAMETER, PUBLIC :: mp_comm_world = mp_comm_type(mp_comm_world_handle) TYPE(mp_request_type), PARAMETER, PUBLIC :: mp_request_null = mp_request_type(mp_request_null_handle) TYPE(mp_win_type), PARAMETER, PUBLIC :: mp_win_null = mp_win_type(mp_win_null_handle) TYPE(mp_file_type), PARAMETER, PUBLIC :: mp_file_null = mp_file_type(mp_file_null_handle) TYPE(mp_info_type), PARAMETER, PUBLIC :: mp_info_null = mp_info_type(mp_info_null_handle) ! we need to fix this to a given number (crossing fingers) ! so that the serial code using Fortran stream IO and the MPI have the same sizes. INTEGER, PARAMETER, PUBLIC :: mpi_character_size = 1 INTEGER, PARAMETER, PUBLIC :: mpi_integer_size = 4 CHARACTER(LEN=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_mpiwrap' #if defined(__parallel) ! internal reference counter used to debug communicator leaks INTEGER, PRIVATE, SAVE :: debug_comm_count = 0 #endif ! types PUBLIC :: mp_comm_type PUBLIC :: mp_request_type PUBLIC :: mp_win_type PUBLIC :: mp_file_type PUBLIC :: mp_info_type ! init and error PUBLIC :: mp_world_init, mp_world_finalize PUBLIC :: mp_get_comm_count PUBLIC :: mp_abort ! performance gathering PUBLIC :: mp_perf_env_type PUBLIC :: mp_perf_env_retain, mp_perf_env_release PUBLIC :: add_mp_perf_env, rm_mp_perf_env, get_mp_perf_env, describe_mp_perf_env PUBLIC :: has_mp_perf_env ! informational / generation of sub comms PUBLIC :: mp_environ, mp_comm_compare, mp_cart_coords, mp_rank_compare PUBLIC :: mp_cart_create, mp_dims_create, mp_cart_rank, mp_cart_sub, mp_comm_free PUBLIC :: mp_comm_dup, mp_comm_split, mp_comm_split_direct PUBLIC :: dbcsr_is_parallel PUBLIC :: mp_probe ! message passing PUBLIC :: mp_bcast, mp_sum, mp_sum_partial, mp_max, mp_maxloc, mp_minloc, mp_min, mp_prod, mp_sync PUBLIC :: mp_isync, mp_isum PUBLIC :: mp_gather, mp_alltoall, mp_sendrecv, mp_allgather, mp_iallgather PUBLIC :: mp_isend, mp_irecv, mp_ibcast PUBLIC :: mp_isendrecv, mp_wait, mp_waitall, mp_waitany, mp_testany PUBLIC :: mp_testall, mp_iscatter, mp_test PUBLIC :: mp_gatherv PUBLIC :: mp_send, mp_recv ! Memory management PUBLIC :: mp_allocate, mp_deallocate ! MPI re-ordering PUBLIC :: mp_reordering ! I/O PUBLIC :: mp_file_open, mp_file_close PUBLIC :: mp_file_delete PUBLIC :: mp_file_write_at PUBLIC :: mp_file_write_at_all, mp_file_read_at_all PUBLIC :: mp_file_get_size PUBLIC :: mp_file_get_position ! some 'advanced types' currently only used for dbcsr PUBLIC :: mp_type_descriptor_type PUBLIC :: mp_type_make PUBLIC :: mp_type_size ! one-sided communication PUBLIC :: mp_win_create, mp_win_free, mp_win_lock_all, & mp_win_unlock_all, mp_rget, mp_win_flush_all ! vector types PUBLIC :: mp_type_indexed_make_r, mp_type_indexed_make_d, & mp_type_indexed_make_c, mp_type_indexed_make_z, & mp_type_indexed_make_i, mp_type_indexed_make_l ! misc PUBLIC :: mp_get_library_version, mp_get_processor_name ! assumed to be private ! Interface declarations for non-data-oriented subroutines. INTERFACE mp_environ MODULE PROCEDURE mp_environ_l, mp_environ_c, mp_environ_c2 END INTERFACE INTERFACE mp_waitall MODULE PROCEDURE mp_waitall_1, mp_waitall_2 END INTERFACE INTERFACE mp_testall MODULE PROCEDURE mp_testall_tv END INTERFACE INTERFACE mp_test MODULE PROCEDURE mp_test_1 END INTERFACE INTERFACE mp_testany MODULE PROCEDURE mp_testany_1, mp_testany_2 END INTERFACE ! ! interfaces to deal easily with scalars / vectors / matrices / ... ! of the different types (integers, doubles, logicals, characters) ! INTERFACE mp_minloc MODULE PROCEDURE mp_minloc_dv END INTERFACE INTERFACE mp_maxloc MODULE PROCEDURE mp_maxloc_dv END INTERFACE $:gen_mp_iface('bcast', suffixes=['', 'v', 'm', '3'], extra_suffixes=['b', 'bv', 'av', 'am']) $:gen_mp_iface('ibcast', suffixes=['', 'v']) INTERFACE mp_sum MODULE PROCEDURE mp_sum_i, mp_sum_iv, mp_sum_im, mp_sum_im3, mp_sum_im4, & mp_sum_l, mp_sum_lv, mp_sum_lm, mp_sum_lm3, mp_sum_lm4, & mp_sum_r, mp_sum_rv, mp_sum_rm, mp_sum_rm3, mp_sum_rm4, & mp_sum_d, mp_sum_dv, mp_sum_dm, mp_sum_dm3, mp_sum_dm4, & mp_sum_c, mp_sum_cv, mp_sum_cm, mp_sum_cm3, mp_sum_cm4, & mp_sum_z, mp_sum_zv, mp_sum_zm, mp_sum_zm3, mp_sum_zm4, & mp_sum_root_iv, mp_sum_root_im, & mp_sum_root_lv, mp_sum_root_lm, & mp_sum_root_rv, mp_sum_root_rm, & mp_sum_root_dv, mp_sum_root_dm, & mp_sum_root_cv, mp_sum_root_cm, & mp_sum_root_zv, mp_sum_root_zm MODULE PROCEDURE mp_sum_b, mp_sum_bv END INTERFACE $:gen_mp_iface('isum', suffixes=['v'], extra_suffixes=['bv']) $:gen_mp_iface('sum_partial', suffixes=['m']) $:gen_mp_iface('max', suffixes=['', 'v']) $:gen_mp_iface('min', suffixes=['', 'v']) $:gen_mp_iface('prod') $:gen_mp_iface('gather', suffixes=['', 'm', 'v']) $:gen_mp_iface('gatherv', suffixes=['v']) INTERFACE mp_allgather !! @todo move allgatherv to a separate declaration MODULE PROCEDURE & mp_allgather_i, mp_allgather_i2, & mp_allgather_i12, mp_allgather_i23, mp_allgather_i34, & mp_allgather_i22, & mp_allgather_l, mp_allgather_l2, & mp_allgather_l12, mp_allgather_l23, mp_allgather_l34, & mp_allgather_l22, & mp_allgather_r, mp_allgather_r2, & mp_allgather_r12, mp_allgather_r23, mp_allgather_r34, & mp_allgather_r22, & mp_allgather_d, mp_allgather_d2, & mp_allgather_d12, mp_allgather_d23, mp_allgather_d34, & mp_allgather_d22, & mp_allgather_c, mp_allgather_c2, & mp_allgather_c12, mp_allgather_c23, mp_allgather_c34, & mp_allgather_c22, & mp_allgather_z, mp_allgather_z2, & mp_allgather_z12, mp_allgather_z23, mp_allgather_z34, & mp_allgather_z22, & mp_allgatherv_iv, & mp_allgatherv_lv, & mp_allgatherv_rv, & mp_allgatherv_dv, & mp_allgatherv_cv, & mp_allgatherv_zv END INTERFACE INTERFACE mp_iallgather MODULE PROCEDURE & mp_iallgather_i, mp_iallgather_l, & mp_iallgather_r, mp_iallgather_d, & mp_iallgather_c, mp_iallgather_z, & mp_iallgather_i11, mp_iallgather_l11, & mp_iallgather_r11, mp_iallgather_d11, & mp_iallgather_c11, mp_iallgather_z11, & mp_iallgather_i13, mp_iallgather_l13, & mp_iallgather_r13, mp_iallgather_d13, & mp_iallgather_c13, mp_iallgather_z13, & mp_iallgather_i22, mp_iallgather_l22, & mp_iallgather_r22, mp_iallgather_d22, & mp_iallgather_c22, mp_iallgather_z22, & mp_iallgather_i24, mp_iallgather_l24, & mp_iallgather_r24, mp_iallgather_d24, & mp_iallgather_c24, mp_iallgather_z24, & mp_iallgather_i33, mp_iallgather_l33, & mp_iallgather_r33, mp_iallgather_d33, & mp_iallgather_c33, mp_iallgather_z33, & mp_iallgatherv_iv, mp_iallgatherv_iv2, & mp_iallgatherv_lv, mp_iallgatherv_lv2, & mp_iallgatherv_rv, mp_iallgatherv_rv2, & mp_iallgatherv_dv, mp_iallgatherv_dv2, & mp_iallgatherv_cv, mp_iallgatherv_cv2, & mp_iallgatherv_zv, mp_iallgatherv_zv2 END INTERFACE INTERFACE mp_iscatter MODULE PROCEDURE mp_iscatter_i, & mp_iscatter_l, & mp_iscatter_r, & mp_iscatter_d, & mp_iscatter_c, & mp_iscatter_z, & mp_iscatter_iv2, & mp_iscatter_lv2, & mp_iscatter_rv2, & mp_iscatter_dv2, & mp_iscatter_cv2, & mp_iscatter_zv2, & mp_iscatterv_iv, & mp_iscatterv_lv, & mp_iscatterv_rv, & mp_iscatterv_dv, & mp_iscatterv_cv, & mp_iscatterv_zv END INTERFACE $:gen_mp_iface('alltoall', suffixes=['', '22', '44', '11v']) $:gen_mp_iface('send', suffixes=['', 'v']) $:gen_mp_iface('recv', suffixes=['', 'v']) $:gen_mp_iface('sendrecv', suffixes=['v', ]) $:gen_mp_iface('isendrecv', suffixes=['', 'v']) $:gen_mp_iface('isend', suffixes=['v', 'm2'], extra_suffixes=['bv', 'custom']) $:gen_mp_iface('irecv', suffixes=['v', 'm2'], extra_suffixes=['bv', 'custom']) $:gen_mp_iface('win_create', suffixes=['v']) $:gen_mp_iface('rget', suffixes=['v']) $:gen_mp_iface('allocate') $:gen_mp_iface('deallocate') $:gen_mp_iface('type_make', extra_suffixes=['struct']) $:gen_mp_iface('file_write_at', suffixes=['', 'v'], extra_suffixes=['ch']) $:gen_mp_iface('file_write_at_all', suffixes=['', 'v'], extra_suffixes=['ch']) $:gen_mp_iface('file_read_at_all', suffixes=['', 'v'], extra_suffixes=['ch']) #if defined(__parallel) $:gen_mp_iface('alloc_mem') $:gen_mp_iface('free_mem') #endif ! Type declarations TYPE mp_indexing_meta_type INTEGER, DIMENSION(:), POINTER :: index => NULL(), chunks => NULL() END TYPE mp_indexing_meta_type TYPE mp_type_descriptor_type MPI_DATA_TYPE :: type_handle = mp_datatype_null_handle INTEGER :: length = -1 #if defined(__parallel) INTEGER(kind=mpi_address_kind) :: base = -1_mpi_address_kind #endif INTEGER(kind=int_4), DIMENSION(:), POINTER :: data_i => NULL() INTEGER(kind=int_8), DIMENSION(:), POINTER :: data_l => NULL() REAL(kind=real_4), DIMENSION(:), POINTER :: data_r => NULL() REAL(kind=real_8), DIMENSION(:), POINTER :: data_d => NULL() COMPLEX(kind=real_4), DIMENSION(:), POINTER :: data_c => NULL() COMPLEX(kind=real_8), DIMENSION(:), POINTER :: data_z => NULL() TYPE(mp_type_descriptor_type), DIMENSION(:), POINTER :: subtype => NULL() INTEGER :: vector_descriptor(2) = -1 LOGICAL :: has_indexing = .FALSE. TYPE(mp_indexing_meta_type) :: index_descriptor = mp_indexing_meta_type() END TYPE mp_type_descriptor_type TYPE mp_file_indexing_meta_type INTEGER, DIMENSION(:), POINTER :: index => NULL() INTEGER(kind=address_kind), & DIMENSION(:), POINTER :: chunks => NULL() END TYPE mp_file_indexing_meta_type ! type internally used to store message passing performance indicators ! ************************************************************************************************** TYPE mp_perf_type CHARACTER(LEN=20) :: name = "" INTEGER :: count = -1 REAL(KIND=dp) :: msg_size = -1.0_dp END TYPE mp_perf_type INTEGER, PARAMETER :: MAX_PERF = 28 ! ************************************************************************************************** TYPE mp_perf_env_type !private INTEGER :: ref_count = -1, id_nr = -1 TYPE(mp_perf_type), DIMENSION(MAX_PERF) :: mp_perfs = mp_perf_type() END TYPE mp_perf_env_type ! ************************************************************************************************** TYPE mp_perf_env_p_type TYPE(mp_perf_env_type), POINTER :: mp_perf_env => Null() END TYPE mp_perf_env_p_type ! introduce a stack of mp_perfs, first index is the stack pointer, for convenience is replacing INTEGER, PARAMETER :: max_stack_size = 10 INTEGER :: stack_pointer = 0 ! target attribute needed as a hack around ifc 7.1 bug TYPE(mp_perf_env_p_type), DIMENSION(max_stack_size), TARGET, SAVE :: mp_perf_stack CHARACTER(LEN=20), PARAMETER :: sname(MAX_PERF) = & (/"MP_Group ", "MP_Bcast ", "MP_Allreduce ", & "MP_Gather ", "MP_Sync ", "MP_Alltoall ", & "MP_SendRecv ", "MP_ISendRecv ", "MP_Wait ", & "MP_comm_split ", "MP_ISend ", "MP_IRecv ", & "MP_Send ", "MP_Recv ", "MP_Memory ", & "MP_Put ", "MP_Get ", "MP_Fence ", & "MP_Win_Lock ", "MP_Win_Create ", "MP_Win_Free ", & "MP_IBcast ", "MP_IAllreduce ", "MP_IScatter ", & "MP_RGet ", "MP_Isync ", "MP_Read_All ", & "MP_Write_All "/) ! we make some assumptions on the length of INTEGERS, REALS and LOGICALS INTEGER, PARAMETER :: intlen = BIT_SIZE(0)/8 INTEGER, PARAMETER :: reallen = 8 INTEGER, PARAMETER :: loglen = BIT_SIZE(0)/8 INTEGER, PARAMETER :: charlen = 1 INTEGER, SAVE, PRIVATE :: last_mp_perf_env_id = 0 CONTAINS #:mute #:set types = ["comm", "request", "win", "file", "info"] #:endmute #:for type in types ELEMENTAL INTEGER FUNCTION mp_get_${type}$_handle(${type}$) CLASS(mp_${type}$_type), INTENT(IN) :: ${type}$ #if defined(__parallel) && defined(__USE_MPI_F08) mp_get_${type}$_handle = ${type}$%handle%mpi_val #else mp_get_${type}$_handle = ${type}$%handle #endif END FUNCTION mp_get_${type}$_handle ELEMENTAL SUBROUTINE mp_set_${type}$_handle(${type}$, handle) CLASS(mp_${type}$_type), INTENT(INOUT) :: ${type}$ INTEGER, INTENT(IN) :: handle #if defined(__parallel) && defined(__USE_MPI_F08) ${type}$%handle%mpi_val = handle #else ${type}$%handle = handle #endif END SUBROUTINE mp_set_${type}$_handle ELEMENTAL IMPURE LOGICAL FUNCTION mp_${type}$_op_eq(${type}$1, ${type}$2) CLASS(mp_${type}$_type), INTENT(IN) :: ${type}$1, ${type}$2 #if defined(__parallel) && defined(__USE_MPI_F08) mp_${type}$_op_eq = (${type}$1%handle%mpi_val .EQ. ${type}$2%handle%mpi_val) #else mp_${type}$_op_eq = (${type}$1%handle .EQ. ${type}$2%handle) #endif END FUNCTION mp_${type}$_op_eq ELEMENTAL IMPURE LOGICAL FUNCTION mp_${type}$_op_ne(${type}$1, ${type}$2) CLASS(mp_${type}$_type), INTENT(IN) :: ${type}$1, ${type}$2 #if defined(__parallel) && defined(__USE_MPI_F08) mp_${type}$_op_ne = (${type}$1%handle%mpi_val .NE. ${type}$2%handle%mpi_val) #else mp_${type}$_op_ne = (${type}$1%handle .NE. ${type}$2%handle) #endif END FUNCTION mp_${type}$_op_ne #:endfor SUBROUTINE mp_world_init(mp_comm) !! initializes the system default communicator !! @note !! should only be called once TYPE(mp_comm_type), INTENT(OUT) :: mp_comm !! [output] : handle of the default communicator #if defined(__parallel) INTEGER :: ierr !$ INTEGER :: provided_tsl !$ LOGICAL :: no_threading_support #if defined(__NO_MPI_THREAD_SUPPORT_CHECK) ! Hack that does not request or check MPI thread support level. ! User asserts that the MPI library will work correctly with ! threads. ! !$ no_threading_support = .TRUE. #else ! Does the right thing when using OpenMP: requests that the MPI ! library supports funneled mode and verifies that the MPI library ! provides that support. ! ! Developers: Only the master thread will ever make calls to the ! MPI library. ! !$ no_threading_support = .FALSE. #endif !$ IF (no_threading_support) THEN CALL mpi_init(ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_init @ mp_world_init") !$ ELSE !$OMP MASTER !$ CALL mpi_init_thread(MPI_THREAD_FUNNELED, provided_tsl, ierr) !$ IF (ierr /= 0) CALL mp_stop(ierr, "mpi_init_thread @ mp_world_init") !$ IF (provided_tsl .LT. MPI_THREAD_FUNNELED) THEN !$ CALL mp_stop(0, "MPI library does not support the requested level of threading (MPI_THREAD_FUNNELED).") !$ END IF !$OMP END MASTER !$ END IF CALL mpi_comm_set_errhandler(MPI_COMM_WORLD, MPI_ERRORS_RETURN, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_set_errhandler @ mp_world_init") debug_comm_count = 1 #endif mp_comm = mp_comm_world CALL add_mp_perf_env() END SUBROUTINE mp_world_init FUNCTION mp_get_comm_count() !! Return the current number of communicators INTEGER :: mp_get_comm_count mp_get_comm_count = 0 #if defined(__parallel) mp_get_comm_count = debug_comm_count #endif END FUNCTION mp_get_comm_count SUBROUTINE mp_reordering(mp_comm, mp_new_comm, ranks_order) !! re-create the system default communicator with a different MPI !! rank order !! @note !! should only be called once, at very beginning of CP2K run TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! [output] : handle of the default communicator TYPE(mp_comm_type), INTENT(out) :: mp_new_comm INTEGER, DIMENSION(:), CONTIGUOUS :: ranks_order CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_reordering' INTEGER :: handle, ierr #if defined(__parallel) MPI_GROUP_TYPE :: newgroup, oldgroup TYPE(mp_comm_type) :: newcomm #endif CALL timeset(routineN, handle) ierr = 0 #if defined(__parallel) CALL mpi_comm_group(mp_comm%handle, oldgroup, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_group @ "//routineN) CALL mpi_group_incl(oldgroup, SIZE(ranks_order), ranks_order, newgroup, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_group_incl @ "//routineN) CALL mpi_comm_create(mp_comm%handle, newgroup, newcomm%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_create @ "//routineN) CALL mpi_group_free(oldgroup, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_group_free @ "//routineN) CALL mpi_group_free(newgroup, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_group_free @ "//routineN) ! update the system default communicator mp_new_comm = newcomm debug_comm_count = debug_comm_count + 1 #else MARK_USED(ranks_order) mp_new_comm = mp_comm #endif CALL timestop(handle) END SUBROUTINE mp_reordering SUBROUTINE mp_world_finalize() !! finalizes the system default communicator #if defined(__parallel) INTEGER :: ierr CALL mpi_barrier(MPI_COMM_WORLD, ierr) ! call mpi directly to avoid 0 stack pointer CALL rm_mp_perf_env() IF (ierr /= 0) CALL mp_stop(ierr, "mpi_barrier @ mp_world_finalize") debug_comm_count = debug_comm_count - 1 IF (debug_comm_count .NE. 0) THEN ! A bug, we're leaking or double-freeing communicators. Needs to be fixed where the leak happens. ! Memory leak checking might be helpful to locate the culprit DBCSR_ABORT("mp_world_finalize: assert failed: leaking communicators") END IF CALL mpi_finalize(ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_finalize @ mp_world_finalize") #else CALL rm_mp_perf_env() #endif END SUBROUTINE mp_world_finalize ! all the following routines should work for a given communicator, not MPI_WORLD SUBROUTINE add_mp_perf_env(perf_env) !! start and stop the performance indicators !! for every call to start there has to be (exactly) one call to stop !! @note !! can be used to measure performance of a sub-part of a program. !! timings measured here will not show up in the outer start/stops !! Doesn't need a fresh communicator TYPE(mp_perf_env_type), OPTIONAL, POINTER :: perf_env stack_pointer = stack_pointer + 1 IF (stack_pointer > max_stack_size) THEN DBCSR_ABORT("stack_pointer too large : mpiwrap @ add_mp_perf_env") END IF NULLIFY (mp_perf_stack(stack_pointer)%mp_perf_env) IF (PRESENT(perf_env)) THEN mp_perf_stack(stack_pointer)%mp_perf_env => perf_env IF (ASSOCIATED(perf_env)) CALL mp_perf_env_retain(perf_env) END IF IF (.NOT. ASSOCIATED(mp_perf_stack(stack_pointer)%mp_perf_env)) THEN CALL mp_perf_env_create(mp_perf_stack(stack_pointer)%mp_perf_env) END IF END SUBROUTINE add_mp_perf_env SUBROUTINE mp_perf_env_create(perf_env) TYPE(mp_perf_env_type), OPTIONAL, POINTER :: perf_env INTEGER :: i, stat NULLIFY (perf_env) ALLOCATE (perf_env, stat=stat) IF (stat /= 0) THEN DBCSR_ABORT("allocation failed in mp_perf_env_create") END IF last_mp_perf_env_id = last_mp_perf_env_id + 1 perf_env%id_nr = last_mp_perf_env_id perf_env%ref_count = 1 DO i = 1, MAX_PERF perf_env%mp_perfs(i)%name = sname(i) perf_env%mp_perfs(i)%count = 0 perf_env%mp_perfs(i)%msg_size = 0.0_dp END DO END SUBROUTINE mp_perf_env_create SUBROUTINE mp_perf_env_release(perf_env) TYPE(mp_perf_env_type), POINTER :: perf_env IF (ASSOCIATED(perf_env)) THEN IF (perf_env%ref_count < 1) THEN DBCSR_ABORT("invalid ref_count: mpiwrap @ mp_perf_env_release") END IF perf_env%ref_count = perf_env%ref_count - 1 IF (perf_env%ref_count == 0) THEN DEALLOCATE (perf_env) END IF END IF NULLIFY (perf_env) END SUBROUTINE mp_perf_env_release SUBROUTINE mp_perf_env_retain(perf_env) TYPE(mp_perf_env_type), POINTER :: perf_env IF (.NOT. ASSOCIATED(perf_env)) THEN DBCSR_ABORT("unassociated perf_env: mpiwrap @ mp_perf_env_retain") END IF IF (perf_env%ref_count < 1) THEN DBCSR_ABORT("invalid ref_count: mpiwrap @ mp_perf_env_retain") END IF perf_env%ref_count = perf_env%ref_count + 1 END SUBROUTINE mp_perf_env_retain !.. reports the performance counters for the MPI run SUBROUTINE mp_perf_env_describe(perf_env, iw) TYPE(mp_perf_env_type), POINTER :: perf_env INTEGER, INTENT(IN) :: iw #if defined(__parallel) INTEGER :: i REAL(KIND=dp) :: vol #endif IF (.NOT. ASSOCIATED(perf_env)) THEN DBCSR_ABORT("unassociated perf_env : mpiwrap @ mp_perf_env_describe") END IF IF (perf_env%ref_count < 1) THEN DBCSR_ABORT("invalid perf_env%ref_count : mpiwrap @ mp_perf_env_describe") END IF #if defined(__parallel) IF (iw > 0) THEN WRITE (iw, '( " -", 77X, "-" )') WRITE (iw, '( " -", 21X, A, 21X, "-" )') ' DBCSR MESSAGE PASSING PERFORMANCE ' WRITE (iw, '( " -", 77X, "-" )') WRITE (iw, '( 1X, 79("-"))') WRITE (iw, '( A, A, A )') ' ROUTINE', ' CALLS ', & ' AVE VOLUME [Bytes]' DO i = 1, MAX_PERF IF (perf_env%mp_perfs(i)%count > 0) THEN vol = perf_env%mp_perfs(i)%msg_size/REAL(perf_env%mp_perfs(i)%count, KIND=dp) IF (vol < 1.0_dp) THEN WRITE (iw, '(1X,A15,T17,I10)') & ADJUSTL(perf_env%mp_perfs(i)%name), perf_env%mp_perfs(i)%count ELSE WRITE (iw, '(1X,A15,T17,I10,T40,F11.0)') & ADJUSTL(perf_env%mp_perfs(i)%name), perf_env%mp_perfs(i)%count, & vol END IF END IF END DO WRITE (iw, '( 1X, 79("-"))') END IF #else MARK_USED(iw) #endif END SUBROUTINE mp_perf_env_describe SUBROUTINE rm_mp_perf_env() IF (stack_pointer < 1) THEN DBCSR_ABORT("no perf_env in the stack : mpiwrap @ rm_mp_perf_env") END IF CALL mp_perf_env_release(mp_perf_stack(stack_pointer)%mp_perf_env) stack_pointer = stack_pointer - 1 END SUBROUTINE rm_mp_perf_env PURE FUNCTION has_mp_perf_env() RESULT(res) LOGICAL :: res res = .FALSE. IF (stack_pointer < 1) RETURN IF (.NOT. ASSOCIATED(mp_perf_stack(stack_pointer)%mp_perf_env)) RETURN res = .TRUE. END FUNCTION has_mp_perf_env FUNCTION get_mp_perf_env() RESULT(res) TYPE(mp_perf_env_type), POINTER :: res IF (stack_pointer < 1) THEN DBCSR_ABORT("no perf_env in the stack : mpiwrap @ get_mp_perf_env") END IF res => mp_perf_stack(stack_pointer)%mp_perf_env END FUNCTION get_mp_perf_env SUBROUTINE describe_mp_perf_env(scr) INTEGER, INTENT(in) :: scr TYPE(mp_perf_env_type), POINTER :: perf_env perf_env => get_mp_perf_env() CALL mp_perf_env_describe(perf_env, scr) END SUBROUTINE describe_mp_perf_env #if defined(__parallel) SUBROUTINE add_perf(perf_id, msg_size) !! adds the performance informations of one call INTEGER, INTENT(in) :: perf_id INTEGER, INTENT(in) :: msg_size TYPE(mp_perf_type), POINTER :: mp_perf IF (stack_pointer < 1) return IF (.NOT. ASSOCIATED(mp_perf_stack(stack_pointer)%mp_perf_env)) return mp_perf => mp_perf_stack(stack_pointer)%mp_perf_env%mp_perfs(perf_id) mp_perf%count = mp_perf%count + 1 mp_perf%msg_size = mp_perf%msg_size + REAL(msg_size, dp) END SUBROUTINE add_perf #endif SUBROUTINE mp_abort() !! globally stops all tasks !! this is intended to be low level, most of CP2K should call dbcsr_abort() INTEGER :: ierr ierr = 0 #if !defined(__NO_ABORT) #if defined(__parallel) CALL mpi_abort(MPI_COMM_WORLD, 1, ierr) #else CALL m_abort() #endif #endif ! this routine never returns and levels with non-zero exit code STOP 1 END SUBROUTINE mp_abort SUBROUTINE mp_stop(ierr, prg_code) !! stops *after an mpi error* translating the error code !! @note !! this function is private to mpiwrap.F INTEGER, INTENT(IN) :: ierr !! an error code * returned by an mpi call * CHARACTER(LEN=*) :: prg_code #if defined(__parallel) INTEGER :: istat, len CHARACTER(LEN=MPI_MAX_ERROR_STRING) :: error_string CHARACTER(LEN=MPI_MAX_ERROR_STRING + 512) :: full_error #else CHARACTER(LEN=512) :: full_error #endif #if defined(__parallel) CALL mpi_error_string(ierr, error_string, len, istat) WRITE (full_error, '(A,I0,A)') ' MPI error ', ierr, ' in '//TRIM(prg_code)//' : '//error_string(1:len) #else WRITE (full_error, '(A,I0,A)') ' MPI error (!?) ', ierr, ' in '//TRIM(prg_code) #endif DBCSR_ABORT(full_error) END SUBROUTINE mp_stop SUBROUTINE mp_sync(group) !! synchronizes with a barrier a given group of mpi tasks TYPE(mp_comm_type), INTENT(IN) :: group !! mpi communicator CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sync' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_barrier(group%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_barrier @ "//routineN) #else MARK_USED(group) #endif CALL timestop(handle) END SUBROUTINE mp_sync SUBROUTINE mp_isync(group, request) !! synchronizes with a barrier a given group of mpi tasks TYPE(mp_comm_type), INTENT(IN) :: group !! mpi communicator TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isync' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_ibarrier(group%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibarrier @ "//routineN) #else MARK_USED(group) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_isync RECURSIVE SUBROUTINE mp_environ_l(numtask, taskid, groupid) !! returns number of tasks and task id for a given mpi group !! simple and cartesian version.. recursive needed in case of failing mpi_comm_rank. !! @note !! ..mp_world_setup is gone, use mp_environ instead (i.e. give a groupid explicitly) INTEGER, OPTIONAL, INTENT(OUT) :: numtask, taskid TYPE(mp_comm_type), INTENT(IN) :: groupid !! mpi communicator INTEGER :: ierr ierr = 0 IF (PRESENT(numtask)) numtask = 1 IF (PRESENT(taskid)) taskid = 0 #if defined(__parallel) IF (PRESENT(taskid)) THEN CALL mpi_comm_rank(groupid%handle, taskid, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_rank @ mp_environ_l") END IF IF (PRESENT(numtask)) THEN CALL mpi_comm_size(groupid%handle, numtask, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ mp_environ_l") END IF #else MARK_USED(groupid) #endif END SUBROUTINE mp_environ_l SUBROUTINE mp_environ_c(numtask, dims, task_coor, groupid) INTEGER, INTENT(OUT) :: numtask, dims(2), & task_coor(2) TYPE(mp_comm_type), INTENT(IN) :: groupid INTEGER :: ierr #if defined(__parallel) LOGICAL, DIMENSION(2) :: periods #endif ierr = 0 numtask = 1 task_coor = 0 dims = 1 #if defined(__parallel) CALL mpi_comm_size(groupid%handle, numtask, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ mp_environ_c") CALL mpi_cart_get(groupid%handle, 2, dims, periods, task_coor, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_get @ mp_environ_c") #else MARK_USED(groupid) #endif END SUBROUTINE mp_environ_c SUBROUTINE mp_environ_c2(comm, ndims, dims, task_coor, periods) TYPE(mp_comm_type), INTENT(IN) :: comm INTEGER, INTENT(IN) :: ndims INTEGER, INTENT(OUT) :: dims(ndims), task_coor(ndims) LOGICAL, INTENT(out) :: periods(ndims) INTEGER :: ierr ierr = 0 task_coor = 0 dims = 1 periods = .FALSE. #if defined(__parallel) CALL mpi_cart_get(comm%handle, ndims, dims, periods, task_coor, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_get @ mp_environ_c") #else MARK_USED(comm) #endif END SUBROUTINE mp_environ_c2 !..mp_cart_create SUBROUTINE mp_cart_create(comm_old, ndims, dims, pos, comm_cart) TYPE(mp_comm_type), INTENT(IN) :: comm_old INTEGER, INTENT(IN) :: ndims INTEGER, CONTIGUOUS, INTENT(INOUT) :: dims(:) INTEGER, CONTIGUOUS, INTENT(OUT) :: pos(:) TYPE(mp_comm_type), INTENT(OUT) :: comm_cart CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_cart_create' INTEGER :: handle, ierr, nodes #if defined(__parallel) LOGICAL, DIMENSION(1:ndims) :: period LOGICAL :: reorder #endif ierr = 0 CALL timeset(routineN, handle) nodes = 0 pos(1:ndims) = -1 comm_cart = comm_old #if defined(__parallel) CALL mpi_comm_size(comm_old%handle, nodes, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) IF (ANY(dims == 0)) CALL mpi_dims_create(nodes, ndims, dims, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_dims_create @ "//routineN) ! FIX ME. Quick hack to avoid problems with realspace grids for compilers ! like IBM that actually reorder the processors when creating the new ! communicator reorder = .FALSE. period = .TRUE. CALL mpi_cart_create(comm_old%handle, ndims, dims, period, reorder, comm_cart%handle, & ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_create @ "//routineN) IF (comm_cart /= MP_COMM_NULL) THEN debug_comm_count = debug_comm_count + 1 CALL mpi_cart_get(comm_cart%handle, ndims, dims, period, pos, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_get @ "//routineN) END IF #else pos(1:ndims) = 0 dims = 1 comm_cart = mp_comm_self #endif CALL timestop(handle) END SUBROUTINE mp_cart_create !..mp_cart_coords SUBROUTINE mp_cart_coords(comm, rank, coords) TYPE(mp_comm_type), INTENT(IN) :: comm INTEGER, INTENT(IN) :: rank INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(OUT) :: coords INTEGER :: ierr, m ierr = 0 m = SIZE(coords) #if defined(__parallel) CALL mpi_cart_coords(comm%handle, rank, m, coords, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_coords @ mp_cart_coords") #else coords = 0 MARK_USED(rank) MARK_USED(comm) #endif END SUBROUTINE mp_cart_coords !..mp_comm_compare SUBROUTINE mp_comm_compare(comm1, comm2, res) TYPE(mp_comm_type), INTENT(IN) :: comm1, comm2 INTEGER, INTENT(OUT) :: res CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_comm_compare' INTEGER :: handle, ierr, iout ierr = 0 CALL timeset(routineN, handle) iout = 0 res = 0 #if defined(__parallel) CALL mpi_comm_compare(comm1%handle, comm2%handle, iout, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_compare @ "//routineN) SELECT CASE (iout) CASE (MPI_IDENT) res = 0 CASE (MPI_CONGRUENT) res = 1 CASE (MPI_SIMILAR) res = 2 CASE (MPI_UNEQUAL) res = 3 CASE default res = 4 END SELECT #else MARK_USED(comm1) MARK_USED(comm2) #endif CALL timestop(handle) END SUBROUTINE mp_comm_compare !..mp_cart_sub SUBROUTINE mp_cart_sub(comm, rdim, sub_comm) TYPE(mp_comm_type), INTENT(IN) :: comm LOGICAL, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: rdim TYPE(mp_comm_type), INTENT(OUT) :: sub_comm CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_cart_sub' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) sub_comm = comm #if defined(__parallel) CALL mpi_cart_sub(comm%handle, rdim, sub_comm%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_sub @ "//routineN) debug_comm_count = debug_comm_count + 1 #else MARK_USED(comm) MARK_USED(rdim) #endif CALL timestop(handle) END SUBROUTINE mp_cart_sub !..mp_comm_free SUBROUTINE mp_comm_free(comm) TYPE(mp_comm_type), INTENT(INOUT) :: comm CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_comm_free' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_comm_free(comm%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_free @ "//routineN) debug_comm_count = debug_comm_count - 1 #else MARK_USED(comm) #endif CALL timestop(handle) END SUBROUTINE mp_comm_free !..mp_comm_dup SUBROUTINE mp_comm_dup(comm1, comm2) TYPE(mp_comm_type), INTENT(IN) :: comm1 TYPE(mp_comm_type), INTENT(OUT) :: comm2 CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_comm_dup' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_comm_dup(comm1%handle, comm2%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_dup @ "//routineN) debug_comm_count = debug_comm_count + 1 #else comm2 = comm1 #endif CALL timestop(handle) END SUBROUTINE mp_comm_dup !..mp_rank_compare SUBROUTINE mp_rank_compare(comm1, comm2, rank) TYPE(mp_comm_type), INTENT(IN) :: comm1, comm2 INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(OUT) :: rank CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_rank_compare' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: i, n, n1, n2 INTEGER, ALLOCATABLE, DIMENSION(:) :: rin MPI_GROUP_TYPE :: g1, g2 #endif ierr = 0 CALL timeset(routineN, handle) rank = 0 #if defined(__parallel) CALL mpi_comm_size(comm1%handle, n1, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) CALL mpi_comm_size(comm2%handle, n2, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) n = MAX(n1, n2) CALL mpi_comm_group(comm1%handle, g1, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_group @ "//routineN) CALL mpi_comm_group(comm2%handle, g2, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_group @ "//routineN) ALLOCATE (rin(0:n - 1), STAT=ierr) IF (ierr /= 0) & DBCSR_ABORT("allocate @ "//routineN) DO i = 0, n - 1 rin(i) = i END DO CALL mpi_group_translate_ranks(g1, n, rin, g2, rank, ierr) IF (ierr /= 0) CALL mp_stop(ierr, & "mpi_group_translate_rank @ "//routineN) CALL mpi_group_free(g1, ierr) IF (ierr /= 0) & DBCSR_ABORT("group_free @ "//routineN) CALL mpi_group_free(g2, ierr) IF (ierr /= 0) & DBCSR_ABORT("group_free @ "//routineN) DEALLOCATE (rin) #else MARK_USED(comm1) MARK_USED(comm2) #endif CALL timestop(handle) END SUBROUTINE mp_rank_compare !..mp_dims_create SUBROUTINE mp_dims_create(nodes, dims) INTEGER, INTENT(IN) :: nodes INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(INOUT) :: dims CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_dims_create' INTEGER :: handle, ierr, ndim ierr = 0 CALL timeset(routineN, handle) ndim = SIZE(dims) #if defined(__parallel) IF (ANY(dims == 0)) CALL mpi_dims_create(nodes, ndim, dims, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_dims_create @ "//routineN) #else dims = 1 MARK_USED(nodes) #endif CALL timestop(handle) END SUBROUTINE mp_dims_create !..mp_cart_rank SUBROUTINE mp_cart_rank(group, pos, rank) TYPE(mp_comm_type), INTENT(IN) :: group INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: pos INTEGER, INTENT(OUT) :: rank INTEGER :: ierr ierr = 0 #if defined(__parallel) CALL mpi_cart_rank(group%handle, pos, rank, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_cart_rank @ mp_cart_rank") #else rank = 0 MARK_USED(group) MARK_USED(pos) #endif END SUBROUTINE mp_cart_rank SUBROUTINE mp_wait(request) !! waits for completion of the given request !! @note !! see isendrecv TYPE(mp_request_type), INTENT(inout) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_wait' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_wait(request%handle, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_wait @ "//routineN) #else MARK_USED(request) #endif CALL timestop(handle) END SUBROUTINE mp_wait SUBROUTINE mp_waitall_1(requests) !! waits for completion of the given requests !! @note !! see isendrecv TYPE(mp_request_type), DIMENSION(:), INTENT(inout) :: requests CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_waitall_1' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: count MPI_STATUS_TYPE_ARRAY(SIZE(requests)) :: status #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) count = SIZE(requests) CALL mpi_waitall_internal(count, requests, status, ierr) ! MPI_STATUSES_IGNORE openmpi workaround IF (ierr /= 0) CALL mp_stop(ierr, "mpi_waitall @ "//routineN) #else MARK_USED(requests) #endif CALL timestop(handle) END SUBROUTINE mp_waitall_1 SUBROUTINE mp_waitall_2(requests) !! waits for completion of the given requests TYPE(mp_request_type), DIMENSION(:, :), INTENT(inout) :: requests CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_waitall_2' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: count MPI_STATUS_TYPE_ARRAY(SIZE(requests)) :: status #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) count = SIZE(requests) CALL mpi_waitall_internal(count, requests, status, ierr) ! MPI_STATUSES_IGNORE openmpi workaround IF (ierr /= 0) CALL mp_stop(ierr, "mpi_waitall @ "//routineN) #else MARK_USED(requests) #endif CALL timestop(handle) END SUBROUTINE mp_waitall_2 #if defined(__parallel) SUBROUTINE mpi_waitall_internal(count, array_of_requests, array_of_statuses, ierr) !! wrapper needed to deal with interfaces as present in openmpi 1.8.1 !! the issue is with the rank or requests INTEGER, INTENT(in) :: count TYPE(mp_request_type), DIMENSION(count), INTENT(inout) :: array_of_requests MPI_STATUS_TYPE_ARRAY(*), INTENT(inout) :: array_of_statuses INTEGER, INTENT(out) :: ierr INTEGER :: i MPI_REQUEST_TYPE, DIMENSION(count) :: request_handles DO i = 1, count request_handles(i) = array_of_requests(i)%handle END DO CALL mpi_waitall(count, request_handles, array_of_statuses, ierr) DO i = 1, count array_of_requests(i)%handle = request_handles(i) END DO END SUBROUTINE mpi_waitall_internal #endif SUBROUTINE mp_waitany(requests, completed) !! waits for completion of any of the given requests TYPE(mp_request_type), DIMENSION(:), INTENT(inout) :: requests INTEGER, INTENT(out) :: completed CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_waitany' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: count, i MPI_REQUEST_TYPE, DIMENSION(SIZE(requests)) :: request_handles #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) count = SIZE(requests) DO i = 1, count request_handles(i) = requests(i)%handle END DO CALL mpi_waitany(count, request_handles, completed, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_waitany @ "//routineN) DO i = 1, count requests(i)%handle = request_handles(i) END DO #else MARK_USED(requests) completed = 1 #endif CALL timestop(handle) END SUBROUTINE mp_waitany FUNCTION mp_testall_tv(requests) RESULT(flag) !! Tests for completion of the given requests. !! We use mpi_test so that we can use a single status. TYPE(mp_request_type), DIMENSION(:) :: requests !! the list of requests to test LOGICAL :: flag !! logical which determines if requests are complete INTEGER :: ierr #if defined(__parallel) INTEGER :: i LOGICAL, DIMENSION(:), ALLOCATABLE :: flags #endif ierr = 0 flag = .TRUE. #if defined(__parallel) ALLOCATE (flags(SIZE(requests))) DO i = 1, SIZE(requests) CALL mpi_test(requests(i)%handle, flags(i), MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_test @ mp_testall_tv") flag = flag .AND. flags(i) END DO DEALLOCATE (flags) #else requests = mp_request_null #endif END FUNCTION mp_testall_tv SUBROUTINE mp_test_1(request, flag) !! Tests for completion of the given request. TYPE(mp_request_type), INTENT(inout) :: request !! the request LOGICAL, INTENT(out) :: flag !! logical which determines if the request is completed INTEGER :: ierr ierr = 0 #if defined(__parallel) CALL mpi_test(request%handle, flag, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_test @ mp_test_1") #else MARK_USED(request) flag = .TRUE. #endif END SUBROUTINE mp_test_1 SUBROUTINE mp_testany_1(requests, completed, flag) !! tests for completion of the given requests TYPE(mp_request_type), DIMENSION(:), INTENT(inout) :: requests INTEGER, INTENT(out), OPTIONAL :: completed LOGICAL, INTENT(out), OPTIONAL :: flag INTEGER :: ierr #if defined(__parallel) INTEGER :: completed_l, count LOGICAL :: flag_l #endif ierr = 0 #if defined(__parallel) count = SIZE(requests) CALL mpi_testany_internal(count, requests, completed_l, flag_l, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_testany_1 @ mp_testany") IF (PRESENT(completed)) completed = completed_l IF (PRESENT(flag)) flag = flag_l #else MARK_USED(requests) IF (PRESENT(completed)) completed = 1 IF (PRESENT(flag)) flag = .TRUE. #endif END SUBROUTINE mp_testany_1 SUBROUTINE mp_testany_2(requests, completed, flag) !! tests for completion of the given requests TYPE(mp_request_type), DIMENSION(:, :), INTENT(inout) :: requests INTEGER, INTENT(out), OPTIONAL :: completed LOGICAL, INTENT(out), OPTIONAL :: flag INTEGER :: ierr #if defined(__parallel) INTEGER :: completed_l, count LOGICAL :: flag_l #endif ierr = 0 #if defined(__parallel) count = SIZE(requests) CALL mpi_testany_internal(count, requests, completed_l, flag_l, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_testany_2 @ mp_testany") IF (PRESENT(completed)) completed = completed_l IF (PRESENT(flag)) flag = flag_l #else MARK_USED(requests) IF (PRESENT(completed)) completed = 1 IF (PRESENT(flag)) flag = .TRUE. #endif END SUBROUTINE mp_testany_2 #if defined(__parallel) SUBROUTINE mpi_testany_internal(count, array_of_requests, index, flag, status, ierr) !! wrapper needed to deal with interfaces as present in openmpi 1.8.1 !! the issue is with the rank or requests INTEGER, INTENT(in) :: count TYPE(mp_request_type), DIMENSION(count), INTENT(inout) :: array_of_requests INTEGER, INTENT(out) :: index LOGICAL, INTENT(out) :: flag MPI_STATUS_TYPE :: status INTEGER, INTENT(out) :: ierr INTEGER :: i MPI_REQUEST_TYPE, DIMENSION(count) :: request_handles DO i = 1, count request_handles(i) = array_of_requests(i)%handle END DO CALL mpi_testany(count, request_handles, index, flag, status, ierr) DO i = 1, count array_of_requests(i)%handle = request_handles(i) END DO END SUBROUTINE mpi_testany_internal #endif SUBROUTINE mp_comm_split_direct(comm, sub_comm, color, key) !! the direct way to split a communicator each color is a sub_comm, !! the rank order is accoring to the order in the orig comm TYPE(mp_comm_type), INTENT(in) :: comm TYPE(mp_comm_type), INTENT(OUT) :: sub_comm INTEGER, INTENT(in) :: color INTEGER, INTENT(in), OPTIONAL :: key CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_comm_split_direct' INTEGER :: handle, ierr, my_key ierr = 0 CALL timeset(routineN, handle) my_key = 0 #if defined(__parallel) IF (PRESENT(key)) my_key = key CALL mpi_comm_split(comm%handle, color, my_key, sub_comm%handle, ierr) debug_comm_count = debug_comm_count + 1 IF (ierr /= mpi_success) CALL mp_stop(ierr, routineN) #else CALL mp_comm_dup(comm, sub_comm) MARK_USED(color) MARK_USED(key) #endif CALL timestop(handle) END SUBROUTINE mp_comm_split_direct SUBROUTINE mp_comm_split(comm, sub_comm, ngroups, group_distribution, & subgroup_min_size, n_subgroups, group_partition, stride) !! splits the given communicator in group in subgroups trying to organize !! them in a way that the communication within each subgroup is !! efficient (but not necessarily the communication between subgroups) !! @note !! at least one of subgroup_min_size and n_subgroups is needed, !! the other default to the value needed to use most processors. !! if less cpus are present than needed for subgroup min size, n_subgroups, !! just one comm is created that contains all cpus TYPE(mp_comm_type), INTENT(in) :: comm !! the mpi communicator that you want to split TYPE(mp_comm_type), INTENT(out) :: sub_comm !! the communicator for the subgroup (created, needs to be freed later) INTEGER, INTENT(out) :: ngroups !! actual number of groups INTEGER, DIMENSION(0:) :: group_distribution !! input : allocated with array with the nprocs entries (0 .. nprocs-1) INTEGER, INTENT(in), OPTIONAL :: subgroup_min_size, n_subgroups !! the minimum size of the subgroup !! the number of subgroups wanted INTEGER, DIMENSION(0:), OPTIONAL :: group_partition !! n_subgroups sized array containing the number of cpus wanted per group. should match the total number of cpus (only used !! if present and associated) (0..ngroups-1) INTEGER, OPTIONAL :: stride !! create groups using a stride (default=1) through the ranks of the comm to be split. CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_comm_split', routineP = moduleN//':'//routineN INTEGER :: handle, ierr, mepos, nnodes #if defined(__parallel) INTEGER :: color, i, j, k, & my_subgroup_min_size, & istride, local_stride, irank INTEGER, DIMENSION(:), ALLOCATABLE :: rank_permutation #endif ierr = 0 CALL timeset(routineN, handle) ! actual number of groups IF (.NOT. PRESENT(subgroup_min_size) .AND. .NOT. PRESENT(n_subgroups)) THEN DBCSR_ABORT(routineP//" missing arguments") END IF IF (PRESENT(subgroup_min_size) .AND. PRESENT(n_subgroups)) THEN DBCSR_ABORT(routineP//" too many arguments") END IF CALL mp_environ(nnodes, mepos, comm) IF (UBOUND(group_distribution, 1) .NE. nnodes - 1) THEN DBCSR_ABORT(routineP//" group_distribution wrong bounds") END IF #if defined(__parallel) IF (PRESENT(subgroup_min_size)) THEN IF (subgroup_min_size < 0 .OR. subgroup_min_size > nnodes) THEN DBCSR_ABORT(routineP//" subgroup_min_size too small or too large") END IF ngroups = nnodes/subgroup_min_size my_subgroup_min_size = subgroup_min_size ELSE ! n_subgroups IF (n_subgroups <= 0) THEN DBCSR_ABORT(routineP//" n_subgroups too small") END IF IF (nnodes/n_subgroups > 0) THEN ! we have a least one cpu per group ngroups = n_subgroups ELSE ! well, only one group then ngroups = 1 END IF my_subgroup_min_size = nnodes/ngroups END IF ! rank_permutation: is a permutation of ranks, so that groups are not necessarily continuous in rank of the master group ! while the order is not critical (we only color ranks), it can e.g. be used to make groups that have just 1 rank per node ! (by setting stride equal to the number of mpi ranks per node), or by sharing a node between two groups (stride 2). ALLOCATE (rank_permutation(0:nnodes - 1)) local_stride = 1 IF (PRESENT(stride)) local_stride = stride k = 0 DO istride = 1, local_stride DO irank = istride - 1, nnodes - 1, local_stride rank_permutation(k) = irank k = k + 1 END DO END DO DO i = 0, nnodes - 1 group_distribution(rank_permutation(i)) = MIN(i/my_subgroup_min_size, ngroups - 1) END DO ! even the user gave a partition, see if we can use it to overwrite this choice IF (PRESENT(group_partition)) THEN IF (ALL(group_partition > 0) .AND. (SUM(group_partition) .EQ. nnodes) .AND. (ngroups == SIZE(group_partition))) THEN k = 0 DO i = 0, SIZE(group_partition) - 1 DO j = 1, group_partition(i) group_distribution(rank_permutation(k)) = i k = k + 1 END DO END DO ELSE ! just ignore silently as we have reasonable defaults. Probably a warning would not be to bad END IF END IF color = group_distribution(mepos) CALL mpi_comm_split(comm%handle, color, 0, sub_comm%handle, ierr) debug_comm_count = debug_comm_count + 1 IF (ierr /= mpi_success) CALL mp_stop(ierr, "in "//routineP//" split") #else CALL mp_comm_dup(comm, sub_comm) group_distribution(0) = 0 ngroups = 1 MARK_USED(stride) MARK_USED(group_partition) #endif CALL timestop(handle) END SUBROUTINE mp_comm_split SUBROUTINE mp_probe(source, comm, tag) !! probes for an incoming message with any tag INTEGER :: source !! the source of the possible incoming message, if MP_ANY_SOURCE it is a blocking one and return value is the source of the !! next incoming message if source is a different value it is a non-blocking probe retuning MP_ANY_SOURCE if there is no !! incoming message TYPE(mp_comm_type), INTENT(IN) :: comm !! the communicator INTEGER, INTENT(OUT) :: tag !! the tag of the incoming message CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_probe' INTEGER :: handle, ierr #if defined(__parallel) MPI_STATUS_TYPE :: status_single LOGICAL :: flag #endif ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ierr = 0 #if defined(__parallel) IF (source .EQ. mp_any_source) THEN CALL mpi_probe(mp_any_source, mp_any_tag, comm%handle, status_single, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_probe @ "//routineN) source = status_single MPI_STATUS_EXTRACT(MPI_SOURCE) tag = status_single MPI_STATUS_EXTRACT(MPI_TAG) ELSE flag = .FALSE. CALL mpi_iprobe(source, mp_any_tag, comm%handle, flag, status_single, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iprobe @ "//routineN) IF (flag .EQV. .FALSE.) THEN source = mp_any_source tag = -1 !status_single MPI_STATUS_EXTRACT(MPI_TAG) ! in case of flag==false status is undefined ELSE tag = status_single MPI_STATUS_EXTRACT(MPI_TAG) END IF END IF #else tag = -1 MARK_USED(comm) MARK_USED(source) #endif CALL timestop(handle) END SUBROUTINE mp_probe ! ************************************************************************************************** ! Here come the data routines with none of the standard data types. ! ************************************************************************************************** SUBROUTINE mp_bcast_b(msg, source, gid) LOGICAL :: msg INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_b' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_bcast(msg, msglen, MPI_LOGICAL, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*loglen) #else MARK_USED(msg) MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_b SUBROUTINE mp_bcast_bv(msg, source, gid) LOGICAL, CONTIGUOUS :: msg(:) INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_bv' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_bcast(msg, msglen, MPI_LOGICAL, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*loglen) #else MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_bv SUBROUTINE mp_isend_bv(msgin, dest, comm, request, tag) !! Non-blocking send of logical vector data !! @note see mp_irecv_iv !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! LOGICAL, DIMENSION(:), CONTIGUOUS :: msgin !! the input message INTEGER, INTENT(IN) :: dest !! the destination processor TYPE(mp_comm_type), INTENT(IN) :: comm !! the communicator object TYPE(mp_request_type), INTENT(out) :: request !! communication request index INTEGER, INTENT(in), OPTIONAL :: tag !! message tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isend_bv' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag LOGICAL :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgin, 1) IF (msglen > 0) THEN CALL mpi_isend(msgin, msglen, MPI_LOGICAL, dest, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_isend(foo, msglen, MPI_LOGICAL, dest, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) CALL add_perf(perf_id=11, msg_size=msglen*loglen) #else DBCSR_ABORT("mp_isend called in non parallel case") MARK_USED(msgin) MARK_USED(dest) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_isend_bv SUBROUTINE mp_irecv_bv(msgout, source, comm, request, tag) !! Non-blocking receive of logical vector data !! @note see mp_irecv_iv !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! LOGICAL, DIMENSION(:), CONTIGUOUS :: msgout !! the received message INTEGER, INTENT(IN) :: source !! the source processor TYPE(mp_comm_type), INTENT(IN) :: comm !! the communicator object TYPE(mp_request_type), INTENT(out) :: request !! communication request index INTEGER, INTENT(in), OPTIONAL :: tag !! message tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_irecv_bv' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag LOGICAL :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgout, 1) IF (msglen > 0) THEN CALL mpi_irecv(msgout, msglen, MPI_LOGICAL, source, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_irecv(foo, msglen, MPI_LOGICAL, source, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ircv @ "//routineN) CALL add_perf(perf_id=12, msg_size=msglen*loglen) #else DBCSR_ABORT("mp_irecv called in non parallel case") MARK_USED(msgout) MARK_USED(source) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_irecv_bv SUBROUTINE mp_bcast_av(msg, source, gid) CHARACTER(LEN=*) :: msg INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_av' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: i, msglen, numtask, taskid INTEGER, DIMENSION(:), ALLOCATABLE :: imsg #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mp_environ(numtask, taskid, gid) IF (taskid == source) msglen = LEN_TRIM(msg) CALL mp_bcast(msglen, source, gid) ! this is a workaround to avoid problems on the T3E ! at the moment we have a data alignment error when trying to ! broadcast characters on the T3E (not always!) ! JH 19/3/99 on galileo ! CALL mpi_bcast(msg,msglen,MPI_CHARACTER,source,gid,ierr) ALLOCATE (imsg(1:msglen)) DO i = 1, msglen imsg(i) = ICHAR(msg(i:i)) END DO CALL mpi_bcast(imsg, msglen, MPI_INTEGER, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) msg = "" DO i = 1, msglen msg(i:i) = CHAR(imsg(i)) END DO DEALLOCATE (imsg) CALL add_perf(perf_id=2, msg_size=msglen*charlen) #else MARK_USED(msg) MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_av SUBROUTINE mp_bcast_am(msg, source, gid) CHARACTER(LEN=*) :: msg(:) INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_am' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: i, j, k, msglen, msgsiz, & numtask, taskid INTEGER, ALLOCATABLE :: imsg(:), imsglen(:) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mp_environ(numtask, taskid, gid) msgsiz = SIZE(msg) ! Determine size of the minimum array of integers to broadcast the string ALLOCATE (imsglen(1:msgsiz)) DO j = 1, msgsiz IF (taskid == source) imsglen(j) = LEN_TRIM(msg(j)) END DO CALL mp_bcast(imsglen, source, gid) msglen = SUM(imsglen) ! this is a workaround to avoid problems on the T3E ! at the moment we have a data alignment error when trying to ! broadcast characters on the T3E (not always!) ! JH 19/3/99 on galileo ! CALL mpi_bcast(msg,msglen,MPI_CHARACTER,source,gid,ierr) ALLOCATE (imsg(1:msglen)) k = 0 DO j = 1, msgsiz DO i = 1, imsglen(j) k = k + 1 imsg(k) = ICHAR(msg(j) (i:i)) END DO END DO CALL mpi_bcast(imsg, msglen, MPI_INTEGER, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) msg = "" k = 0 DO j = 1, msgsiz DO i = 1, imsglen(j) k = k + 1 msg(j) (i:i) = CHAR(imsg(k)) END DO END DO DEALLOCATE (imsg) DEALLOCATE (imsglen) CALL add_perf(perf_id=2, msg_size=msglen*charlen*msgsiz) #else MARK_USED(msg) MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_am SUBROUTINE mp_minloc_dv(msg, gid) !! Finds the location of the minimal element in a vector. !! !! MPI mapping !! mpi_allreduce with the MPI_MINLOC reduction function identifier !! !! Invalid data types !! This routine is invalid for (int_8) data! REAL(kind=real_8), CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Find location of maximum element among these data (input). TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_minloc_dv' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen REAL(kind=real_8), ALLOCATABLE :: res(:) #endif ierr = 0 IF ("d" .EQ. "l" .AND. real_8 .EQ. int_8) THEN DBCSR_ABORT("Minimal location not available with long integers @ "//routineN) END IF CALL timeset(routineN, handle) #if defined(__parallel) msglen = SIZE(msg) ALLOCATE (res(1:msglen), STAT=ierr) IF (ierr /= 0) & DBCSR_ABORT("allocate @ "//routineN) CALL mpi_allreduce(msg, res, msglen/2, MPI_2DOUBLE_PRECISION, MPI_MINLOC, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) msg = res DEALLOCATE (res) CALL add_perf(perf_id=3, msg_size=msglen*real_8_size) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_minloc_dv SUBROUTINE mp_maxloc_dv(msg, gid) !! Finds the location of the maximal element in a vector. !! !! MPI mapping !! mpi_allreduce with the MPI_MAXLOC reduction function identifier !! !! Invalid data types !! This routine is invalid for (int_8) data! REAL(kind=real_8), CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Find location of maximum element among these data (input). TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_maxloc_dv' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen REAL(kind=real_8), ALLOCATABLE :: res(:) #endif ierr = 0 IF ("d" .EQ. "l" .AND. real_8 .EQ. int_8) THEN DBCSR_ABORT("Maximal location not available with long integers @ "//routineN) END IF CALL timeset(routineN, handle) #if defined(__parallel) msglen = SIZE(msg) ALLOCATE (res(1:msglen)) CALL mpi_allreduce(msg, res, msglen/2, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) msg = res DEALLOCATE (res) CALL add_perf(perf_id=3, msg_size=msglen*real_8_size) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_maxloc_dv SUBROUTINE mp_sum_b(msg, gid) !! Logical OR reduction !! !! MPI mapping !! mpi_allreduce LOGICAL, INTENT(INOUT) :: msg !! Datum to perform inclusive disjunction (input) and resultant inclusive disjunction (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_b' INTEGER :: handle, ierr, msglen CALL timeset(routineN, handle) ierr = 0 msglen = 1 #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_LOGICAL, MPI_LOR, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_b SUBROUTINE mp_sum_bv(msg, gid) !! Logical OR reduction !! !! MPI mapping !! mpi_allreduce LOGICAL, DIMENSION(:), CONTIGUOUS, INTENT(INOUT) :: msg !! Datum to perform inclusive disjunction (input) and resultant inclusive disjunction (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_bv' INTEGER :: handle, ierr, msglen CALL timeset(routineN, handle) ierr = 0 msglen = SIZE(msg) #if defined(__parallel) IF (msglen .GT. 0) THEN CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_LOGICAL, MPI_LOR, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) END IF #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_bv SUBROUTINE mp_isum_bv(msg, gid, request) !! Logical OR reduction !! !! MPI mapping !! mpi_allreduce LOGICAL, DIMENSION(:), CONTIGUOUS, INTENT(INOUT) :: msg !! Datum to perform inclusive disjunction (input) and resultant inclusive disjunction (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isum_bv' INTEGER :: handle, ierr, msglen CALL timeset(routineN, handle) ierr = 0 msglen = SIZE(msg) #if defined(__parallel) IF (msglen .GT. 0) THEN CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, MPI_LOGICAL, MPI_LOR, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallreduce @ "//routineN) ELSE request = mp_request_null END IF #else MARK_USED(msg) MARK_USED(gid) MARK_USED(request) #endif CALL timestop(handle) END SUBROUTINE mp_isum_bv SUBROUTINE mp_get_library_version(version, resultlen) !! Get Version of the MPI Library (MPI 3) CHARACTER(LEN=*), INTENT(OUT) :: version !! Version of the library, declared as CHARACTER(LEN=mp_max_library_version_string) INTEGER, INTENT(OUT) :: resultlen !! Length (in printable characters) of the result returned in version (integer) #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_get_library_version' INTEGER :: ierr ierr = 0 CALL mpi_get_library_version(version, resultlen, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_get_library_version @ "//routineN) #else version = '' resultlen = 0 #endif END SUBROUTINE mp_get_library_version SUBROUTINE mp_get_processor_name(procname, resultlen) !! Get a unique specifier for the actual (as opposed to virtual) node (MPI 2.1) CHARACTER(LEN=*), INTENT(OUT) :: procname !! Name of processor INTEGER, OPTIONAL, INTENT(OUT) :: resultlen !! Length (in characters) of procname (INTEGER) #if defined(__parallel) INTEGER :: namelen, ierr CALL mpi_get_processor_name(procname, namelen, ierr) IF (ierr .EQ. 0) THEN IF (PRESENT(resultlen)) resultlen = namelen ELSE #endif CALL m_hostnm(procname) IF (PRESENT(resultlen)) resultlen = LEN_TRIM(procname) #if defined(__parallel) END IF #endif END SUBROUTINE mp_get_processor_name SUBROUTINE mp_file_open(groupid, fh, filepath, amode_status, info) !! Opens a file !! !! MPI-I/O mapping mpi_file_open !! !! STREAM-I/O mapping OPEN TYPE(mp_comm_type), INTENT(IN) :: groupid !! message passing environment identifier TYPE(mp_file_type), INTENT(OUT) :: fh !! file handle (file storage unit) CHARACTER(LEN=*), INTENT(IN) :: filepath !! path to the file INTEGER, INTENT(IN) :: amode_status !! access mode TYPE(mp_info_type), INTENT(IN), OPTIONAL :: info !! info object INTEGER :: ierr, istat #if defined(__parallel) MPI_INFO_TYPE :: my_info #else CHARACTER(LEN=10) :: fstatus, fposition INTEGER :: amode, file_handle LOGICAL :: exists, is_open #endif ierr = 0 istat = 0 #if defined(__parallel) my_info = mpi_info_null IF (PRESENT(info)) my_info = info%handle CALL mpi_file_open(groupid%handle, filepath, amode_status, my_info, fh%handle, ierr) CALL mpi_file_set_errhandler(fh%handle, MPI_ERRORS_RETURN, ierr) IF (ierr .NE. 0) CALL mp_stop(ierr, "mpi_file_set_errhandler @ mp_file_open") #else MARK_USED(groupid) MARK_USED(info) amode = amode_status IF (amode .GT. file_amode_append) THEN fposition = "APPEND" amode = amode - file_amode_append ELSE fposition = "REWIND" END IF IF ((amode .EQ. file_amode_create) .OR. & (amode .EQ. file_amode_create + file_amode_wronly) .OR. & (amode .EQ. file_amode_create + file_amode_wronly + file_amode_excl)) THEN fstatus = "UNKNOWN" ELSE fstatus = "OLD" END IF ! Get a new unit number DO file_handle = 1, 999 INQUIRE (UNIT=file_handle, EXIST=exists, OPENED=is_open, IOSTAT=istat) IF (exists .AND. (.NOT. is_open) .AND. (istat == 0)) EXIT END DO fh%handle = file_handle OPEN (UNIT=fh%handle, FILE=filepath, STATUS=fstatus, ACCESS="STREAM", POSITION=fposition) #endif END SUBROUTINE mp_file_open SUBROUTINE mp_file_delete(filepath, info) !! Deletes a file. Auxiliary routine to emulate 'replace' action for mp_file_open. !! Only the master processor should call this routine. CHARACTER(LEN=*), INTENT(IN) :: filepath !! path to the file TYPE(mp_info_type), INTENT(IN), OPTIONAL :: info !! info object #if defined(__parallel) INTEGER :: ierr MPI_INFO_TYPE :: my_info LOGICAL :: exists #endif #if defined(__parallel) ierr = 0 my_info = mpi_info_null IF (PRESENT(info)) my_info = info%handle INQUIRE (FILE=filepath, EXIST=exists) IF (exists) CALL mpi_file_delete(filepath, my_info, ierr) IF (ierr .NE. 0) CALL mp_stop(ierr, "mpi_file_set_errhandler @ mp_file_delete") #else MARK_USED(filepath) MARK_USED(info) ! Explicit file delete not necessary, handled by subsequent call to open_file with action 'replace' #endif END SUBROUTINE mp_file_delete SUBROUTINE mp_file_close(fh) !! Closes a file !! !! MPI-I/O mapping mpi_file_close !! !! STREAM-I/O mapping CLOSE TYPE(mp_file_type), INTENT(INOUT) :: fh !! file handle (file storage unit) INTEGER :: ierr ierr = 0 #if defined(__parallel) CALL mpi_file_set_errhandler(fh%handle, MPI_ERRORS_RETURN, ierr) CALL mpi_file_close(fh%handle, ierr) IF (ierr .NE. 0) CALL mp_stop(ierr, "mpi_file_set_errhandler @ mp_file_close") #else CLOSE (fh%handle) #endif END SUBROUTINE mp_file_close SUBROUTINE mp_file_get_size(fh, file_size) !! Returns the file size !! !! MPI-I/O mapping mpi_file_get_size !! !! STREAM-I/O mapping INQUIRE TYPE(mp_file_type), INTENT(IN) :: fh !! file handle (file storage unit) INTEGER(kind=file_offset), INTENT(OUT) :: file_size !! the file size INTEGER :: ierr ierr = 0 #if defined(__parallel) CALL mpi_file_set_errhandler(fh%handle, MPI_ERRORS_RETURN, ierr) CALL mpi_file_get_size(fh%handle, file_size, ierr) IF (ierr .NE. 0) CALL mp_stop(ierr, "mpi_file_set_errhandler @ mp_file_get_size") #else INQUIRE (UNIT=fh%handle, SIZE=file_size) #endif END SUBROUTINE mp_file_get_size SUBROUTINE mp_file_get_position(fh, pos) !! Returns the file position !! !! MPI-I/O mapping mpi_file_get_position !! !! STREAM-I/O mapping INQUIRE TYPE(mp_file_type), INTENT(IN) :: fh !! file handle (file storage unit) INTEGER(kind=file_offset), INTENT(OUT) :: pos !! the file position INTEGER :: ierr ierr = 0 #if defined(__parallel) CALL mpi_file_set_errhandler(fh%handle, MPI_ERRORS_RETURN, ierr) CALL mpi_file_get_position(fh%handle, pos, ierr) IF (ierr .NE. 0) CALL mp_stop(ierr, "mpi_file_set_errhandler @ mp_file_get_position") #else INQUIRE (UNIT=fh%handle, POS=pos) #endif END SUBROUTINE mp_file_get_position SUBROUTINE mp_file_write_at_ch(fh, offset, msg) CHARACTER(LEN=*), INTENT(IN) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_ch' INTEGER :: ierr CALL MPI_FILE_WRITE_AT(fh%handle, offset, msg, LEN(msg), MPI_CHARACTER, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_ch @ "//routineN) #else WRITE (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_write_at_ch SUBROUTINE mp_file_write_at_all_ch(fh, offset, msg) CHARACTER(LEN=*), INTENT(IN) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_all_ch' INTEGER :: ierr CALL MPI_FILE_WRITE_AT_ALL(fh%handle, offset, msg, LEN(msg), MPI_CHARACTER, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_all_ch @ "//routineN) #else WRITE (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_write_at_all_ch SUBROUTINE mp_file_read_at_all_ch(fh, offset, msg) CHARACTER(LEN=*), INTENT(OUT) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_read_at_all_ch' INTEGER :: ierr CALL MPI_FILE_READ_AT_ALL(fh%handle, offset, msg, LEN(msg), MPI_CHARACTER, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_read_at_all_ch @ "//routineN) #else READ (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_read_at_all_ch SUBROUTINE mp_type_size(type_descriptor, type_size) !! Returns the size of a data type in bytes !! !! MPI mapping !! mpi_type_size TYPE(mp_type_descriptor_type), INTENT(IN) :: type_descriptor !! data type INTEGER, INTENT(OUT) :: type_size !! size of the data type #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_type_size' INTEGER :: ierr ierr = 0 CALL MPI_TYPE_SIZE(type_descriptor%type_handle, type_size, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_type_size @ "//routineN) #else SELECT CASE (type_descriptor%type_handle) CASE (1) type_size = real_4_size CASE (3) type_size = real_8_size CASE (5) type_size = 2*real_4_size CASE (7) type_size = 2*real_8_size END SELECT #endif END SUBROUTINE mp_type_size FUNCTION mp_type_make_struct(subtypes, & vector_descriptor, index_descriptor) & RESULT(type_descriptor) TYPE(mp_type_descriptor_type), & DIMENSION(:), INTENT(IN) :: subtypes INTEGER, DIMENSION(2), INTENT(IN), & OPTIONAL :: vector_descriptor TYPE(mp_indexing_meta_type), & INTENT(IN), OPTIONAL :: index_descriptor TYPE(mp_type_descriptor_type) :: type_descriptor CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_type_make_struct' INTEGER :: i, ierr, n #if defined(__parallel) INTEGER(kind=mpi_address_kind), & ALLOCATABLE, DIMENSION(:) :: displacements #endif INTEGER, DIMENSION(SIZE(subtypes)) :: lengths MPI_DATA_TYPE, DIMENSION(SIZE(subtypes)) :: old_types ierr = 0 n = SIZE(subtypes) !type_descriptor%mpi_type_handle = MPI_DATATYPE_NULL type_descriptor%length = 1 #if defined(__parallel) CALL mpi_get_address(MPI_BOTTOM, type_descriptor%base, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_get_address @ "//routineN) ALLOCATE (displacements(n)) #endif type_descriptor%vector_descriptor(1:2) = 1 type_descriptor%has_indexing = .FALSE. ALLOCATE (type_descriptor%subtype(n)) type_descriptor%subtype(:) = subtypes(:) DO i = 1, SIZE(subtypes) #if defined(__parallel) displacements(i) = subtypes(i)%base #endif old_types(i) = subtypes(i)%type_handle lengths(i) = subtypes(i)%length END DO #if defined(__parallel) CALL MPI_Type_create_struct(n, & lengths, displacements, old_types, & type_descriptor%type_handle, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Type_create_struct @ "//routineN) CALL MPI_Type_commit(type_descriptor%type_handle, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Type_commit @ "//routineN) #endif IF (PRESENT(vector_descriptor) .OR. PRESENT(index_descriptor)) THEN DBCSR_ABORT(routineN//" Vectors and indices NYI") END IF END FUNCTION mp_type_make_struct RECURSIVE SUBROUTINE mp_type_free_m(type_descriptor) TYPE(mp_type_descriptor_type), INTENT(inout) :: type_descriptor CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_type_free_m' INTEGER :: handle, i, ierr CALL timeset(routineN, handle) ierr = 0 ! If the subtype is associated, then it's a user-defined data type. IF (ASSOCIATED(type_descriptor%subtype)) THEN DO i = 1, SIZE(type_descriptor%subtype) CALL mp_type_free_m(type_descriptor%subtype(i)) END DO DEALLOCATE (type_descriptor%subtype) END IF #if defined(__parallel) CALL MPI_Type_free(type_descriptor%type_handle, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Type_free @ "//routineN) #endif CALL timestop(handle) END SUBROUTINE mp_type_free_m SUBROUTINE mp_isend_custom(msgin, dest, comm, request, tag) !! Non-blocking send of custom type TYPE(mp_type_descriptor_type), INTENT(IN) :: msgin INTEGER, INTENT(IN) :: dest TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag INTEGER :: ierr #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isend_custom' INTEGER :: my_tag my_tag = 0 IF (PRESENT(tag)) my_tag = tag ierr = 0 CALL mpi_isend(MPI_BOTTOM, 1, msgin%type_handle, dest, my_tag, & comm%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) #else MARK_USED(msgin) MARK_USED(dest) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) ierr = 1 request = mp_request_null CALL mp_stop(ierr, "mp_isend called in non parallel case") #endif END SUBROUTINE mp_isend_custom SUBROUTINE mp_irecv_custom(msgout, source, comm, request, tag) !! Non-blocking receive of vector data TYPE(mp_type_descriptor_type), INTENT(INOUT) :: msgout INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag INTEGER :: ierr #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_irecv_custom' INTEGER :: my_tag ierr = 0 my_tag = 0 IF (PRESENT(tag)) my_tag = tag CALL mpi_irecv(MPI_BOTTOM, 1, msgout%type_handle, source, my_tag, & comm%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_irecv @ "//routineN) #else MARK_USED(msgout) MARK_USED(source) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) ierr = 1 request = mp_request_null DBCSR_ABORT("mp_irecv called in non parallel case") #endif END SUBROUTINE mp_irecv_custom SUBROUTINE mp_win_free(win) !! Window free TYPE(mp_win_type), INTENT(INOUT) :: win CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_win_free' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_win_free(win%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_free @ "//routineN) #else MARK_USED(win) win = mp_win_null #endif CALL timestop(handle) END SUBROUTINE mp_win_free SUBROUTINE mp_win_flush_all(win) !! Window flush TYPE(mp_win_type), INTENT(IN) :: win CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_win_flush_all' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_win_flush_all(win%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_flush_all @ "//routineN) #else MARK_USED(win) #endif CALL timestop(handle) END SUBROUTINE mp_win_flush_all SUBROUTINE mp_win_lock_all(win) !! Window lock TYPE(mp_win_type), INTENT(INOUT) :: win CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_win_lock_all' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_win_lock_all(MPI_MODE_NOCHECK, win%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_lock_all @ "//routineN) #else MARK_USED(win) #endif CALL timestop(handle) END SUBROUTINE mp_win_lock_all SUBROUTINE mp_win_unlock_all(win) !! Window lock TYPE(mp_win_type), INTENT(INOUT) :: win CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_win_unlock_all' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_win_unlock_all(win%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_unlock_all @ "//routineN) #else MARK_USED(win) #endif CALL timestop(handle) END SUBROUTINE mp_win_unlock_all #:for nametype1, type1, mpi_type1, mpi_2type1, kind1, bytes1, handle1, zero1, one1 in inst_params SUBROUTINE mp_alltoall_${nametype1}$11v(sb, scount, sdispl, rb, rcount, rdispl, group) !! All-to-all data exchange, rank-1 data of different sizes !! !! MPI mapping !! mpi_alltoallv !! !! Array sizes !! The scount, rcount, and the sdispl and rdispl arrays have a !! size equal to the number of processes. !! !! Offsets !! Values in sdispl and rdispl start with 0. ${type1}$, CONTIGUOUS, INTENT(IN) :: sb(:) !! Data to send INTEGER, CONTIGUOUS, INTENT(IN) :: scount(:), sdispl(:) !! Data counts for data sent to other processes !! Respective data offsets for data sent to process ${type1}$, CONTIGUOUS, INTENT(INOUT) :: rb(:) !! Buffer into which to receive data INTEGER, CONTIGUOUS, INTENT(IN) :: rcount(:), rdispl(:) !! Data counts for data received from other processes !! Respective data offsets for data received from other processes TYPE(mp_comm_type), INTENT(IN) :: group !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_alltoall_${nametype1}$11v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen #else INTEGER :: i #endif CALL timeset(routineN, handle) ierr = 0 #if defined(__parallel) CALL mpi_alltoallv(sb, scount, sdispl, ${mpi_type1}$, & rb, rcount, rdispl, ${mpi_type1}$, group%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_alltoallv @ "//routineN) msglen = SUM(scount) + SUM(rcount) CALL add_perf(perf_id=6, msg_size=msglen*${bytes1}$) #else MARK_USED(group) MARK_USED(scount) MARK_USED(sdispl) !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i) SHARED(rcount,rdispl,sdispl,rb,sb) DO i = 1, rcount(1) rb(rdispl(1) + i) = sb(sdispl(1) + i) END DO #endif CALL timestop(handle) END SUBROUTINE mp_alltoall_${nametype1}$11v SUBROUTINE mp_alltoall_${nametype1}$ (sb, rb, count, group) !! All-to-all data exchange, rank 1 arrays, equal sizes !! !! Index meaning !! !! The first two indices specify the data while the last index counts !! the processes !! !! Sizes of ranks !! All processes have the same data size. !! !! MPI mapping !! mpi_alltoall ${type1}$, CONTIGUOUS, INTENT(IN) :: sb(:) !! array with data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: rb(:) !! array into which data is received INTEGER, INTENT(IN) :: count !! number of elements to send/receive (product of the extents of the first two dimensions) TYPE(mp_comm_type), INTENT(IN) :: group !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_alltoall_${nametype1}$' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, np #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_alltoall(sb, count, ${mpi_type1}$, & rb, count, ${mpi_type1}$, group%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_alltoall @ "//routineN) CALL mpi_comm_size(group%handle, np, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) msglen = 2*count*np CALL add_perf(perf_id=6, msg_size=msglen*${bytes1}$) #else MARK_USED(count) MARK_USED(group) rb = sb #endif CALL timestop(handle) END SUBROUTINE mp_alltoall_${nametype1}$ SUBROUTINE mp_alltoall_${nametype1}$22(sb, rb, count, group) !! All-to-all data exchange, rank-2 arrays, equal sizes !! @note see mp_alltoall_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(IN) :: sb(:, :) ${type1}$, CONTIGUOUS, INTENT(OUT) :: rb(:, :) INTEGER, INTENT(IN) :: count TYPE(mp_comm_type), INTENT(IN) :: group CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_alltoall_${nametype1}$22' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, np #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_alltoall(sb, count, ${mpi_type1}$, & rb, count, ${mpi_type1}$, group%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_alltoall @ "//routineN) CALL mpi_comm_size(group%handle, np, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) msglen = 2*SIZE(sb)*np CALL add_perf(perf_id=6, msg_size=msglen*${bytes1}$) #else MARK_USED(count) MARK_USED(group) rb = sb #endif CALL timestop(handle) END SUBROUTINE mp_alltoall_${nametype1}$22 SUBROUTINE mp_alltoall_${nametype1}$44(sb, rb, count, group) !! All-to-all data exchange, rank 4 data, equal sizes !! @note see mp_alltoall_${nametype1}$ ${type1}$, DIMENSION(:, :, :, :), CONTIGUOUS, & INTENT(IN) :: sb ${type1}$, DIMENSION(:, :, :, :), CONTIGUOUS, & INTENT(OUT) :: rb INTEGER, INTENT(IN) :: count TYPE(mp_comm_type), INTENT(IN) :: group CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_alltoall_${nametype1}$44' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, np #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_alltoall(sb, count, ${mpi_type1}$, & rb, count, ${mpi_type1}$, group%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_alltoall @ "//routineN) CALL mpi_comm_size(group%handle, np, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_size @ "//routineN) msglen = 2*count*np CALL add_perf(perf_id=6, msg_size=msglen*${bytes1}$) #else MARK_USED(count) MARK_USED(group) rb = sb #endif CALL timestop(handle) END SUBROUTINE mp_alltoall_${nametype1}$44 SUBROUTINE mp_send_${nametype1}$ (msg, dest, tag, gid) !! Send one datum to another process !! !! MPI mapping !! mpi_send ${type1}$ :: msg !! Scalar to send INTEGER :: dest, tag !! Destination process !! Transfer identifier TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_send_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_send(msg, msglen, ${mpi_type1}$, dest, tag, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_send @ "//routineN) CALL add_perf(perf_id=13, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(dest) MARK_USED(tag) MARK_USED(gid) ! only defined in parallel DBCSR_ABORT("not in parallel mode") #endif CALL timestop(handle) END SUBROUTINE mp_send_${nametype1}$ SUBROUTINE mp_send_${nametype1}$v(msg, dest, tag, gid) !! Send rank-1 data to another process !! @note see mp_send_${nametype1}$ ${type1}$, CONTIGUOUS :: msg(:) !! Rank-1 data to send INTEGER :: dest, tag TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_send_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_send(msg, msglen, ${mpi_type1}$, dest, tag, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_send @ "//routineN) CALL add_perf(perf_id=13, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(dest) MARK_USED(tag) MARK_USED(gid) ! only defined in parallel DBCSR_ABORT("not in parallel mode") #endif CALL timestop(handle) END SUBROUTINE mp_send_${nametype1}$v SUBROUTINE mp_recv_${nametype1}$ (msg, source, tag, gid) !! Receive one datum from another process !! !! MPI mapping !! mpi_send ${type1}$, INTENT(INOUT) :: msg !! Place received data into this variable INTEGER, INTENT(INOUT) :: source, tag !! Process to receive from !! Transfer identifier TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_recv_${nametype1}$' INTEGER :: handle, ierr, msglen #if defined(__parallel) MPI_STATUS_TYPE :: status #endif ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_recv(msg, msglen, ${mpi_type1}$, source, tag, gid%handle, status, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_recv @ "//routineN) CALL add_perf(perf_id=14, msg_size=msglen*${bytes1}$) source = status MPI_STATUS_EXTRACT(MPI_SOURCE) tag = status MPI_STATUS_EXTRACT(MPI_TAG) #else MARK_USED(msg) MARK_USED(source) MARK_USED(tag) MARK_USED(gid) ! only defined in parallel DBCSR_ABORT("not in parallel mode") #endif CALL timestop(handle) END SUBROUTINE mp_recv_${nametype1}$ SUBROUTINE mp_recv_${nametype1}$v(msg, source, tag, gid) !! Receive rank-1 data from another process !! @note see mp_recv_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Place received data into this rank-1 array INTEGER, INTENT(INOUT) :: source, tag TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_recv_${nametype1}$v' INTEGER :: handle, ierr, msglen #if defined(__parallel) MPI_STATUS_TYPE :: status #endif ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_recv(msg, msglen, ${mpi_type1}$, source, tag, gid%handle, status, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_recv @ "//routineN) CALL add_perf(perf_id=14, msg_size=msglen*${bytes1}$) source = status MPI_STATUS_EXTRACT(MPI_SOURCE) tag = status MPI_STATUS_EXTRACT(MPI_TAG) #else MARK_USED(msg) MARK_USED(source) MARK_USED(tag) MARK_USED(gid) ! only defined in parallel DBCSR_ABORT("not in parallel mode") #endif CALL timestop(handle) END SUBROUTINE mp_recv_${nametype1}$v SUBROUTINE mp_bcast_${nametype1}$ (msg, source, gid) !! Broadcasts a datum to all processes. !! !! MPI mapping !! mpi_bcast ${type1}$ :: msg !! Datum to broadcast INTEGER :: source !! Processes which broadcasts TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_bcast(msg, msglen, ${mpi_type1}$, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_${nametype1}$ SUBROUTINE mp_ibcast_${nametype1}$ (msg, source, gid, request) !! Broadcasts a datum to all processes. !! !! MPI mapping !! mpi_bcast ${type1}$ :: msg !! Datum to broadcast INTEGER :: source !! Processes which broadcasts TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_ibcast_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_ibcast(msg, msglen, ${mpi_type1}$, source, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibcast @ "//routineN) CALL add_perf(perf_id=22, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(source) MARK_USED(gid) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_ibcast_${nametype1}$ SUBROUTINE mp_bcast_${nametype1}$v(msg, source, gid) !! Broadcasts rank-1 data to all processes !! @note see mp_bcast_${nametype1}$1 ${type1}$, CONTIGUOUS :: msg(:) !! Data to broadcast INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_bcast(msg, msglen, ${mpi_type1}$, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*${bytes1}$) #else MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_${nametype1}$v SUBROUTINE mp_ibcast_${nametype1}$v(msg, source, gid, request) !! Broadcasts rank-1 data to all processes !! @note see mp_bcast_${nametype1}$1 ${type1}$, CONTIGUOUS :: msg(:) !! Data to broadcast INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_ibcast_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_ibcast(msg, msglen, ${mpi_type1}$, source, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_ibcast @ "//routineN) CALL add_perf(perf_id=22, msg_size=msglen*${bytes1}$) #else MARK_USED(source) MARK_USED(gid) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_ibcast_${nametype1}$v SUBROUTINE mp_bcast_${nametype1}$m(msg, source, gid) !! Broadcasts rank-2 data to all processes !! @note see mp_bcast_${nametype1}$1 ${type1}$, CONTIGUOUS :: msg(:, :) !! Data to broadcast INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_im' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_bcast(msg, msglen, ${mpi_type1}$, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*${bytes1}$) #else MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_${nametype1}$m SUBROUTINE mp_bcast_${nametype1}$3(msg, source, gid) !! Broadcasts rank-3 data to all processes !! @note see mp_bcast_${nametype1}$1 ${type1}$, CONTIGUOUS :: msg(:, :, :) !! Data to broadcast INTEGER :: source TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_bcast_${nametype1}$3' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_bcast(msg, msglen, ${mpi_type1}$, source, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_bcast @ "//routineN) CALL add_perf(perf_id=2, msg_size=msglen*${bytes1}$) #else MARK_USED(source) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_bcast_${nametype1}$3 SUBROUTINE mp_sum_${nametype1}$ (msg, gid) !! Sums a datum from all processes with result left on all processes. !! !! MPI mapping !! mpi_allreduce ${type1}$, INTENT(INOUT) :: msg !! Datum to sum (input) and result (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_${nametype1}$ SUBROUTINE mp_sum_${nametype1}$v(msg, gid) !! Element-wise sum of a rank-1 array on all processes. !! @note see mp_sum_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Vector to sum and result TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) msglen = SIZE(msg) IF (msglen > 0) THEN CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_${nametype1}$v SUBROUTINE mp_isum_${nametype1}$v(msg, gid, request) !! Element-wise sum of a rank-1 array on all processes. !! @note see mp_sum_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Vector to sum and result TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isum_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) msglen = SIZE(msg) IF (msglen > 0) THEN CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallreduce @ "//routineN) ELSE request = mp_request_null END IF CALL add_perf(perf_id=23, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_isum_${nametype1}$v SUBROUTINE mp_sum_${nametype1}$m(msg, gid) !! Element-wise sum of a rank-2 array on all processes. !! @note see mp_sum_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:, :) !! Matrix to sum and result TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$m' INTEGER :: handle, ierr #if defined(__parallel) INTEGER, PARAMETER :: max_msg = 2**25 INTEGER :: m1, msglen, step, msglensum #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) ! chunk up the call so that message sizes are limited, to avoid overflows in mpich triggered in large rpa calcs step = MAX(1, SIZE(msg, 2)/MAX(1, SIZE(msg)/max_msg)) msglensum = 0 DO m1 = LBOUND(msg, 2), UBOUND(msg, 2), step msglen = SIZE(msg, 1)*(MIN(UBOUND(msg, 2), m1 + step - 1) - m1 + 1) msglensum = msglensum + msglen IF (msglen > 0) THEN CALL mpi_allreduce(MPI_IN_PLACE, msg(LBOUND(msg, 1), m1), msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) END IF END DO CALL add_perf(perf_id=3, msg_size=msglensum*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_${nametype1}$m SUBROUTINE mp_sum_${nametype1}$m3(msg, gid) !! Element-wise sum of a rank-3 array on all processes. !! @note see mp_sum_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:, :, :) !! Array to sum and result TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$m3' INTEGER :: handle, ierr, & msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) IF (msglen > 0) THEN CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_${nametype1}$m3 SUBROUTINE mp_sum_${nametype1}$m4(msg, gid) !! Element-wise sum of a rank-4 array on all processes. !! @note see mp_sum_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:, :, :, :) !! Array to sum and result TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$m4' INTEGER :: handle, ierr, & msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) IF (msglen > 0) THEN CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_${nametype1}$m4 SUBROUTINE mp_sum_root_${nametype1}$v(msg, root, gid) !! Element-wise sum of data from all processes with result left only on !! one. !! !! MPI mapping !! mpi_reduce ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Vector to sum (input) and (only on process root) result (output) INTEGER, INTENT(IN) :: root TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_root_${nametype1}$v' INTEGER :: handle, ierr, msglen #if defined(__parallel) INTEGER :: m1, taskid ${type1}$, ALLOCATABLE :: res(:) #endif ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_comm_rank(gid%handle, taskid, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_rank @ "//routineN) IF (msglen > 0) THEN m1 = SIZE(msg, 1) ALLOCATE (res(m1)) CALL mpi_reduce(msg, res, msglen, ${mpi_type1}$, MPI_SUM, & root, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_reduce @ "//routineN) IF (taskid == root) THEN msg = res END IF DEALLOCATE (res) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_root_${nametype1}$v SUBROUTINE mp_sum_root_${nametype1}$m(msg, root, gid) !! Element-wise sum of data from all processes with result left only on !! one. !! @note see mp_sum_root_${nametype1}$v ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:, :) !! Matrix to sum (input) and (only on process root) result (output) INTEGER, INTENT(IN) :: root TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_root_rm' INTEGER :: handle, ierr, msglen #if defined(__parallel) INTEGER :: m1, m2, taskid ${type1}$, ALLOCATABLE :: res(:, :) #endif ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_comm_rank(gid%handle, taskid, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_rank @ "//routineN) IF (msglen > 0) THEN m1 = SIZE(msg, 1) m2 = SIZE(msg, 2) ALLOCATE (res(m1, m2)) CALL mpi_reduce(msg, res, msglen, ${mpi_type1}$, MPI_SUM, root, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_reduce @ "//routineN) IF (taskid == root) THEN msg = res END IF DEALLOCATE (res) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_root_${nametype1}$m SUBROUTINE mp_sum_partial_${nametype1}$m(msg, res, gid) !! Partial sum of data from all processes with result on each process. ${type1}$, CONTIGUOUS, INTENT(IN) :: msg(:, :) !! Matrix to sum (input) ${type1}$, CONTIGUOUS, INTENT(OUT) :: res(:, :) !! Matrix containing result (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_partial_${nametype1}$m' INTEGER :: handle, ierr, msglen #if defined(__parallel) INTEGER :: taskid #endif ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_comm_rank(gid%handle, taskid, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_comm_rank @ "//routineN) IF (msglen > 0) THEN CALL mpi_scan(msg, res, msglen, ${mpi_type1}$, MPI_SUM, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_scan @ "//routineN) END IF CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) ! perf_id is same as for other summation routines #else res = msg MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_sum_partial_${nametype1}$m SUBROUTINE mp_max_${nametype1}$ (msg, gid) !! Finds the maximum of a datum with the result left on all processes. !! !! MPI mapping !! mpi_allreduce ${type1}$, INTENT(INOUT) :: msg !! Find maximum among these data (input) and maximum (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_max_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_MAX, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_max_${nametype1}$ SUBROUTINE mp_max_${nametype1}$v(msg, gid) !! Finds the element-wise maximum of a vector with the result left on !! all processes. !! @note see mp_max_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Find maximum among these data (input) and maximum (output) TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_max_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_MAX, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_max_${nametype1}$v SUBROUTINE mp_min_${nametype1}$ (msg, gid) !! Finds the minimum of a datum with the result left on all processes. !! !! MPI mapping !! mpi_allreduce ${type1}$, INTENT(INOUT) :: msg !! Find minimum among these data (input) and maximum (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_min_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_MIN, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_min_${nametype1}$ SUBROUTINE mp_min_${nametype1}$v(msg, gid) !! Finds the element-wise minimum of vector with the result left on !! all processes. !! !! MPI mapping !! mpi_allreduce !! @note see mp_min_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) !! Find minimum among these data (input) and maximum (output) TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_min_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_MIN, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_min_${nametype1}$v SUBROUTINE mp_prod_${nametype1}$ (msg, gid) !! Multiplies a set of numbers scattered across a number of processes, !! then replicates the result. !! !! MPI mapping !! mpi_allreduce ${type1}$, INTENT(INOUT) :: msg !! a number to multiply (input) and result (output) TYPE(mp_comm_type), INTENT(IN) :: gid !! message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sum_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, ${mpi_type1}$, MPI_PROD, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allreduce @ "//routineN) CALL add_perf(perf_id=3, msg_size=msglen*${bytes1}$) #else MARK_USED(msg) MARK_USED(gid) #endif CALL timestop(handle) END SUBROUTINE mp_prod_${nametype1}$ SUBROUTINE mp_iscatter_${nametype1}$ (msg_scatter, msg, root, gid, request) !! Scatters data from one processes to all others !! !! MPI mapping !! mpi_scatter ${type1}$, CONTIGUOUS, INTENT(IN) :: msg_scatter(:) !! Data to scatter (for root process) ${type1}$, INTENT(INOUT) :: msg INTEGER, INTENT(IN) :: root !! Process which scatters data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iscatter_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_iscatter(msg_scatter, msglen, ${mpi_type1}$, msg, & msglen, ${mpi_type1}$, root, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatter @ "//routineN) CALL add_perf(perf_id=24, msg_size=1*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) msg = msg_scatter(1) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iscatter_${nametype1}$ SUBROUTINE mp_iscatter_${nametype1}$v2(msg_scatter, msg, root, gid, request) !! Scatters data from one processes to all others !! !! MPI mapping !! mpi_scatter ${type1}$, CONTIGUOUS, INTENT(IN) :: msg_scatter(:, :) !! Data to scatter (for root process) ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) INTEGER, INTENT(IN) :: root !! Process which scatters data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iscatter_${nametype1}$v2' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_iscatter(msg_scatter, msglen, ${mpi_type1}$, msg, & msglen, ${mpi_type1}$, root, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatter @ "//routineN) CALL add_perf(perf_id=24, msg_size=1*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) msg(:) = msg_scatter(:, 1) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iscatter_${nametype1}$v2 SUBROUTINE mp_iscatterv_${nametype1}$v(msg_scatter, sendcounts, displs, msg, recvcount, root, gid, request) !! Scatters data from one processes to all others !! !! MPI mapping !! mpi_scatter ${type1}$, CONTIGUOUS, INTENT(IN) :: msg_scatter(:) !! Data to scatter (for root process) INTEGER, CONTIGUOUS, INTENT(IN) :: sendcounts(:), displs(:) ${type1}$, CONTIGUOUS, INTENT(INOUT) :: msg(:) INTEGER, INTENT(IN) :: recvcount, root !! Process which scatters data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iscatterv_${nametype1}$v' INTEGER :: handle, ierr ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_iscatterv(msg_scatter, sendcounts, displs, ${mpi_type1}$, msg, & recvcount, ${mpi_type1}$, root, gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iscatterv @ "//routineN) CALL add_perf(perf_id=24, msg_size=1*${bytes1}$) #else MARK_USED(sendcounts) MARK_USED(displs) MARK_USED(recvcount) MARK_USED(root) MARK_USED(gid) msg(1:recvcount) = msg_scatter(1 + displs(1):1 + displs(1) + sendcounts(1)) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iscatterv_${nametype1}$v SUBROUTINE mp_gather_${nametype1}$ (msg, msg_gather, root, gid) !! Gathers a datum from all processes to one !! !! MPI mapping !! mpi_gather ${type1}$, INTENT(IN) :: msg !! Datum to send to root ${type1}$, CONTIGUOUS, INTENT(OUT) :: msg_gather(:) !! Received data (on root) INTEGER, INTENT(IN) :: root !! Process which gathers the data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_gather_${nametype1}$' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = 1 #if defined(__parallel) CALL mpi_gather(msg, msglen, ${mpi_type1}$, msg_gather, & msglen, ${mpi_type1}$, root, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_gather @ "//routineN) CALL add_perf(perf_id=4, msg_size=msglen*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) msg_gather(1) = msg #endif CALL timestop(handle) END SUBROUTINE mp_gather_${nametype1}$ SUBROUTINE mp_gather_${nametype1}$v(msg, msg_gather, root, gid) !! Gathers data from all processes to one !! !! Data length !! All data (msg) is equal-sized !! !! MPI mapping !! mpi_gather !! @note see mp_gather_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(IN) :: msg(:) !! Datum to send to root ${type1}$, CONTIGUOUS, INTENT(OUT) :: msg_gather(:) INTEGER, INTENT(IN) :: root TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_gather_${nametype1}$v' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_gather(msg, msglen, ${mpi_type1}$, msg_gather, & msglen, ${mpi_type1}$, root, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_gather @ "//routineN) CALL add_perf(perf_id=4, msg_size=msglen*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) msg_gather = msg #endif CALL timestop(handle) END SUBROUTINE mp_gather_${nametype1}$v SUBROUTINE mp_gather_${nametype1}$m(msg, msg_gather, root, gid) !! Gathers data from all processes to one !! !! Data length !! All data (msg) is equal-sized !! !! MPI mapping !! mpi_gather !! @note see mp_gather_${nametype1}$ ${type1}$, CONTIGUOUS, INTENT(IN) :: msg(:, :) !! Datum to send to root ${type1}$, CONTIGUOUS, INTENT(OUT) :: msg_gather(:, :) INTEGER, INTENT(IN) :: root TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_gather_${nametype1}$m' INTEGER :: handle, ierr, msglen ierr = 0 CALL timeset(routineN, handle) msglen = SIZE(msg) #if defined(__parallel) CALL mpi_gather(msg, msglen, ${mpi_type1}$, msg_gather, & msglen, ${mpi_type1}$, root, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_gather @ "//routineN) CALL add_perf(perf_id=4, msg_size=msglen*${bytes1}$) #else MARK_USED(root) MARK_USED(gid) msg_gather = msg #endif CALL timestop(handle) END SUBROUTINE mp_gather_${nametype1}$m SUBROUTINE mp_gatherv_${nametype1}$v(sendbuf, recvbuf, recvcounts, displs, root, comm) !! Gathers data from all processes to one. !! !! Data length !! Data can have different lengths !! !! Offsets !! Offsets start at 0 !! !! MPI mapping !! mpi_gather ${type1}$, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: sendbuf !! Data to send to root ${type1}$, DIMENSION(:), CONTIGUOUS, INTENT(OUT) :: recvbuf !! Received data (on root) INTEGER, DIMENSION(:), CONTIGUOUS, INTENT(IN) :: recvcounts, displs !! Sizes of data received from processes !! Offsets of data received from processes INTEGER, INTENT(IN) :: root !! Process which gathers the data TYPE(mp_comm_type), INTENT(IN) :: comm !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_gatherv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: sendcount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) sendcount = SIZE(sendbuf) CALL mpi_gatherv(sendbuf, sendcount, ${mpi_type1}$, & recvbuf, recvcounts, displs, ${mpi_type1}$, & root, comm%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_gatherv @ "//routineN) CALL add_perf(perf_id=4, & msg_size=sendcount*${bytes1}$) #else MARK_USED(recvcounts) MARK_USED(root) MARK_USED(comm) recvbuf(1 + displs(1):) = sendbuf #endif CALL timestop(handle) END SUBROUTINE mp_gatherv_${nametype1}$v SUBROUTINE mp_allgather_${nametype1}$ (msgout, msgin, gid) !! Gathers a datum from all processes and all processes receive the !! same data !! !! Data size !! All processes send equal-sized data !! !! MPI mapping !! mpi_allgather ${type1}$, INTENT(IN) :: msgout !! Datum to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) !! Received data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = 1 rcount = 1 CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin = msgout #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$ SUBROUTINE mp_allgather_${nametype1}$2(msgout, msgin, gid) !! Gathers a datum from all processes and all processes receive the !! same data !! !! Data size !! All processes send equal-sized data !! !! MPI mapping !! mpi_allgather ${type1}$, INTENT(IN) :: msgout !! Datum to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :) !! Received data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$2' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = 1 rcount = 1 CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin = msgout #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$2 SUBROUTINE mp_iallgather_${nametype1}$ (msgout, msgin, gid, request) !! Gathers a datum from all processes and all processes receive the !! same data !! !! Data size !! All processes send equal-sized data !! !! MPI mapping !! mpi_allgather ${type1}$, INTENT(IN) :: msgout !! Datum to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) !! Received data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = 1 rcount = 1 CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin = msgout request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$ SUBROUTINE mp_allgather_${nametype1}$12(msgout, msgin, gid) !! Gathers vector data from all processes and all processes receive the !! same data !! !! Data size !! All processes send equal-sized data !! !! Ranks !! The last rank counts the processes !! !! MPI mapping !! mpi_allgather ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-1 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :) !! Received data TYPE(mp_comm_type), INTENT(IN) :: gid !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$12' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:)) rcount = scount CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin(:, 1) = msgout(:) #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$12 SUBROUTINE mp_allgather_${nametype1}$23(msgout, msgin, gid) !! Gathers matrix data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :) !! Rank-2 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :, :) TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$23' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :)) rcount = scount CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin(:, :, 1) = msgout(:, :) #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$23 SUBROUTINE mp_allgather_${nametype1}$34(msgout, msgin, gid) !! Gathers rank-3 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :, :) !! Rank-3 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :, :, :) TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$34' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :, :)) rcount = scount CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin(:, :, :, 1) = msgout(:, :, :) #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$34 SUBROUTINE mp_allgather_${nametype1}$22(msgout, msgin, gid) !! Gathers rank-2 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :) !! Rank-2 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :) TYPE(mp_comm_type), INTENT(IN) :: gid CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgather_${nametype1}$22' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :)) rcount = scount CALL MPI_ALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgather @ "//routineN) #else MARK_USED(gid) msgin(:, :) = msgout(:, :) #endif CALL timestop(handle) END SUBROUTINE mp_allgather_${nametype1}$22 SUBROUTINE mp_iallgather_${nametype1}$11(msgout, msgin, gid, request) !! Gathers rank-1 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$11 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-1 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$11' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:)) rcount = scount CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin = msgout request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$11 SUBROUTINE mp_iallgather_${nametype1}$13(msgout, msgin, gid, request) !! Gathers rank-2 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-2 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :, :) TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$13' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:)) rcount = scount CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin(:, 1, 1) = msgout(:) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$13 SUBROUTINE mp_iallgather_${nametype1}$22(msgout, msgin, gid, request) !! Gathers rank-2 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :) !! Rank-2 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :) TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$22' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :)) rcount = scount CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin(:, :) = msgout(:, :) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$22 SUBROUTINE mp_iallgather_${nametype1}$24(msgout, msgin, gid, request) !! Gathers rank-2 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :) !! Rank-2 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :, :, :) TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$24' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :)) rcount = scount CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin(:, :, 1, 1) = msgout(:, :) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$24 SUBROUTINE mp_iallgather_${nametype1}$33(msgout, msgin, gid, request) !! Gathers rank-3 data from all processes and all processes receive the !! same data !! @note see mp_allgather_${nametype1}$12 ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:, :, :) !! Rank-3 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:, :, :) TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(OUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgather_${nametype1}$33' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: rcount, scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout(:, :, :)) rcount = scount CALL MPI_IALLGATHER(msgout, scount, ${mpi_type1}$, & msgin, rcount, ${mpi_type1}$, & gid%handle, request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgather @ "//routineN) #else MARK_USED(gid) msgin(:, :, :) = msgout(:, :, :) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgather_${nametype1}$33 SUBROUTINE mp_allgatherv_${nametype1}$v(msgout, msgin, rcount, rdispl, gid) !! Gathers vector data from all processes and all processes receive the !! same data !! !! Data size !! Processes can send different-sized data !! !! Ranks !! The last rank counts the processes !! !! Offsets !! Offsets are from 0 !! !! MPI mapping !! mpi_allgather ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-1 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) !! Received data INTEGER, CONTIGUOUS, INTENT(IN) :: rcount(:), rdispl(:) TYPE(mp_comm_type), INTENT(IN) :: gid !! Size of sent data for every process !! Offset of sent data for every process !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allgatherv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: scount #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout) CALL MPI_ALLGATHERV(msgout, scount, ${mpi_type1}$, msgin, rcount, & rdispl, ${mpi_type1}$, gid%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_allgatherv @ "//routineN) #else MARK_USED(rcount) MARK_USED(rdispl) MARK_USED(gid) msgin = msgout #endif CALL timestop(handle) END SUBROUTINE mp_allgatherv_${nametype1}$v SUBROUTINE mp_iallgatherv_${nametype1}$v(msgout, msgin, rcount, rdispl, gid, request) !! Gathers vector data from all processes and all processes receive the !! same data !! !! Data size !! Processes can send different-sized data !! !! Ranks !! The last rank counts the processes !! !! Offsets !! Offsets are from 0 !! !! MPI mapping !! mpi_allgather ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-1 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) !! Received data INTEGER, CONTIGUOUS, INTENT(IN) :: rcount(:), rdispl(:) TYPE(mp_comm_type), INTENT(IN) :: gid !! Size of sent data for every process !! Offset of sent data for every process !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgatherv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: scount, rsize #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout) rsize = SIZE(rcount) CALL mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, & rdispl, gid, request, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgatherv @ "//routineN) #else MARK_USED(rcount) MARK_USED(rdispl) MARK_USED(gid) msgin = msgout request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgatherv_${nametype1}$v SUBROUTINE mp_iallgatherv_${nametype1}$v2(msgout, msgin, rcount, rdispl, gid, request) !! Gathers vector data from all processes and all processes receive the !! same data !! !! Data size !! Processes can send different-sized data !! !! Ranks !! The last rank counts the processes !! !! Offsets !! Offsets are from 0 !! !! MPI mapping !! mpi_allgather ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) !! Rank-1 data to send ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) !! Received data INTEGER, CONTIGUOUS, INTENT(IN) :: rcount(:, :), rdispl(:, :) TYPE(mp_comm_type), INTENT(IN) :: gid !! Size of sent data for every process !! Offset of sent data for every process !! Message passing environment identifier TYPE(mp_request_type), INTENT(INOUT) :: request CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_iallgatherv_${nametype1}$v2' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: scount, rsize #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) scount = SIZE(msgout) rsize = SIZE(rcount) CALL mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, & rdispl, gid, request, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_iallgatherv @ "//routineN) #else MARK_USED(rcount) MARK_USED(rdispl) MARK_USED(gid) msgin = msgout request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_iallgatherv_${nametype1}$v2 #if defined(__parallel) SUBROUTINE mp_iallgatherv_${nametype1}$v_internal(msgout, scount, msgin, rsize, rcount, rdispl, gid, request, ierr) !! wrapper needed to deal with interfaces as present in openmpi 1.8.1 !! the issue is with the rank of rcount and rdispl ${type1}$, CONTIGUOUS, INTENT(IN) :: msgout(:) ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgin(:) INTEGER, INTENT(IN) :: rsize INTEGER, INTENT(IN) :: rcount(rsize), rdispl(rsize), scount TYPE(mp_comm_type), INTENT(IN) :: gid TYPE(mp_request_type), INTENT(INOUT) :: request INTEGER, INTENT(INOUT) :: ierr CALL MPI_IALLGATHERV(msgout, scount, ${mpi_type1}$, msgin, rcount, & rdispl, ${mpi_type1}$, gid%handle, request%handle, ierr) END SUBROUTINE mp_iallgatherv_${nametype1}$v_internal #endif SUBROUTINE mp_sendrecv_${nametype1}$v(msgin, dest, msgout, source, comm) !! Sends and receives vector data ${type1}$, CONTIGUOUS, INTENT(IN) :: msgin(:) !! Data to send INTEGER, INTENT(IN) :: dest !! Process to send data to ${type1}$, CONTIGUOUS, INTENT(OUT) :: msgout(:) !! Received data INTEGER, INTENT(IN) :: source !! Process from which to receive TYPE(mp_comm_type), INTENT(IN) :: comm !! Message passing environment identifier CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_sendrecv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen_in, msglen_out, & recv_tag, send_tag #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) msglen_in = SIZE(msgin) msglen_out = SIZE(msgout) send_tag = 0 ! cannot think of something better here, this might be dangerous recv_tag = 0 ! cannot think of something better here, this might be dangerous CALL mpi_sendrecv(msgin, msglen_in, ${mpi_type1}$, dest, send_tag, msgout, & msglen_out, ${mpi_type1}$, source, recv_tag, comm%handle, MPI_STATUS_IGNORE, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_sendrecv @ "//routineN) CALL add_perf(perf_id=7, & msg_size=(msglen_in + msglen_out)*${bytes1}$/2) #else MARK_USED(dest) MARK_USED(source) MARK_USED(comm) msgout = msgin #endif CALL timestop(handle) END SUBROUTINE mp_sendrecv_${nametype1}$v SUBROUTINE mp_isendrecv_${nametype1}$ (msgin, dest, msgout, source, comm, send_request, & recv_request, tag) !! Non-blocking send and receive of a scalar !! !! Implementation !! Calls mpi_isend and mpi_irecv. ${type1}$ :: msgin !! Scalar data to send INTEGER, INTENT(IN) :: dest !! Which process to send to ${type1}$ :: msgout !! Receive data into this pointer INTEGER, INTENT(IN) :: source !! Process to receive from TYPE(mp_comm_type), INTENT(IN) :: comm !! Message passing environment identifier TYPE(mp_request_type), INTENT(out) :: send_request, recv_request !! Request handle for the send !! Request handle for the receive INTEGER, INTENT(in), OPTIONAL :: tag !! tag to differentiate requests CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isendrecv_${nametype1}$' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: my_tag #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag CALL mpi_irecv(msgout, 1, ${mpi_type1}$, source, my_tag, & comm%handle, recv_request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_irecv @ "//routineN) CALL mpi_isend(msgin, 1, ${mpi_type1}$, dest, my_tag, & comm%handle, send_request%handle, ierr) IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) CALL add_perf(perf_id=8, msg_size=2*${bytes1}$) #else MARK_USED(dest) MARK_USED(source) MARK_USED(comm) MARK_USED(tag) send_request = mp_request_null recv_request = mp_request_null msgout = msgin #endif CALL timestop(handle) END SUBROUTINE mp_isendrecv_${nametype1}$ SUBROUTINE mp_isendrecv_${nametype1}$v(msgin, dest, msgout, source, comm, send_request, & recv_request, tag) !! Non-blocking send and receive of a vector !! !! Implementation !! Calls mpi_isend and mpi_irecv. !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, CONTIGUOUS, DIMENSION(:) :: msgin !! Vector data to send INTEGER, INTENT(IN) :: dest !! Which process to send to ${type1}$, CONTIGUOUS, DIMENSION(:) :: msgout !! Receive data into this pointer INTEGER, INTENT(IN) :: source !! Process to receive from TYPE(mp_comm_type), INTENT(IN) :: comm !! Message passing environment identifier TYPE(mp_request_type), INTENT(out) :: send_request, recv_request !! Request handle for the send !! Request handle for the receive INTEGER, INTENT(in), OPTIONAL :: tag !! tag to differentiate requests CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isendrecv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag ${type1}$ :: foo #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgout, 1) IF (msglen > 0) THEN CALL mpi_irecv(msgout, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, recv_request%handle, ierr) ELSE CALL mpi_irecv(foo, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, recv_request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_irecv @ "//routineN) msglen = SIZE(msgin, 1) IF (msglen > 0) THEN CALL mpi_isend(msgin, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, send_request%handle, ierr) ELSE CALL mpi_isend(foo, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, send_request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) msglen = (msglen + SIZE(msgout, 1) + 1)/2 CALL add_perf(perf_id=8, msg_size=msglen*${bytes1}$) #else MARK_USED(dest) MARK_USED(source) MARK_USED(comm) MARK_USED(tag) send_request = mp_request_null recv_request = mp_request_null msgout = msgin #endif CALL timestop(handle) END SUBROUTINE mp_isendrecv_${nametype1}$v SUBROUTINE mp_isend_${nametype1}$v(msgin, dest, comm, request, tag) !! Non-blocking send of vector data !! @note see mp_isendrecv_${nametype1}$v !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, CONTIGUOUS, DIMENSION(:) :: msgin INTEGER, INTENT(IN) :: dest TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isend_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag ${type1}$ :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgin) IF (msglen > 0) THEN CALL mpi_isend(msgin, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_isend(foo, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) CALL add_perf(perf_id=11, msg_size=msglen*${bytes1}$) #else MARK_USED(msgin) MARK_USED(dest) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) ierr = 1 request = mp_request_null CALL mp_stop(ierr, "mp_isend called in non parallel case") #endif CALL timestop(handle) END SUBROUTINE mp_isend_${nametype1}$v SUBROUTINE mp_isend_${nametype1}$m2(msgin, dest, comm, request, tag) !! Non-blocking send of matrix data !! @note see mp_isendrecv_${nametype1}$v !! @endnote !! @note see mp_isend_${nametype1}$v !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, DIMENSION(:, :), CONTIGUOUS :: msgin INTEGER, INTENT(IN) :: dest TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_isend_${nametype1}$m2' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag ${type1}$ :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgin, 1)*SIZE(msgin, 2) IF (msglen > 0) THEN CALL mpi_isend(msgin, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_isend(foo, msglen, ${mpi_type1}$, dest, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_isend @ "//routineN) CALL add_perf(perf_id=11, msg_size=msglen*${bytes1}$) #else MARK_USED(msgin) MARK_USED(dest) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) ierr = 1 request = mp_request_null CALL mp_stop(ierr, "mp_isend called in non parallel case") #endif CALL timestop(handle) END SUBROUTINE mp_isend_${nametype1}$m2 SUBROUTINE mp_irecv_${nametype1}$v(msgout, source, comm, request, tag) !! Non-blocking receive of vector data !! @note see mp_isendrecv_${nametype1}$v !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, CONTIGUOUS, DIMENSION(:) :: msgout INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_irecv_${nametype1}$v' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag ${type1}$ :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgout) IF (msglen > 0) THEN CALL mpi_irecv(msgout, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_irecv(foo, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_irecv @ "//routineN) CALL add_perf(perf_id=12, msg_size=msglen*${bytes1}$) #else DBCSR_ABORT("mp_irecv called in non parallel case") MARK_USED(msgout) MARK_USED(source) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) request = mp_request_null #endif CALL timestop(handle) END SUBROUTINE mp_irecv_${nametype1}$v SUBROUTINE mp_irecv_${nametype1}$m2(msgout, source, comm, request, tag) !! Non-blocking receive of matrix data !! @note see mp_isendrecv_${nametype1}$v !! @endnote !! @note see mp_irecv_${nametype1}$v !! @endnote !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, DIMENSION(:, :), CONTIGUOUS :: msgout INTEGER, INTENT(IN) :: source TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_request_type), INTENT(out) :: request INTEGER, INTENT(in), OPTIONAL :: tag CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_irecv_${nametype1}$m2' INTEGER :: handle, ierr #if defined(__parallel) INTEGER :: msglen, my_tag ${type1}$ :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) my_tag = 0 IF (PRESENT(tag)) my_tag = tag msglen = SIZE(msgout, 1)*SIZE(msgout, 2) IF (msglen > 0) THEN CALL mpi_irecv(msgout, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, request%handle, ierr) ELSE CALL mpi_irecv(foo, msglen, ${mpi_type1}$, source, my_tag, & comm%handle, request%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_irecv @ "//routineN) CALL add_perf(perf_id=12, msg_size=msglen*${bytes1}$) #else MARK_USED(msgout) MARK_USED(source) MARK_USED(comm) MARK_USED(request) MARK_USED(tag) request = mp_request_null DBCSR_ABORT("mp_irecv called in non parallel case") #endif CALL timestop(handle) END SUBROUTINE mp_irecv_${nametype1}$m2 SUBROUTINE mp_win_create_${nametype1}$v(base, comm, win) !! Window initialization function for vector data !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, CONTIGUOUS, DIMENSION(:) :: base TYPE(mp_comm_type), INTENT(IN) :: comm TYPE(mp_win_type), INTENT(OUT) :: win CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_win_create_${nametype1}$v' INTEGER :: ierr, handle #if defined(__parallel) INTEGER(kind=mpi_address_kind) :: len ${type1}$ :: foo(1) #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) len = SIZE(base)*${bytes1}$ IF (len > 0) THEN CALL mpi_win_create(base, len, ${bytes1}$, MPI_INFO_NULL, comm%handle, win%handle, ierr) ELSE CALL mpi_win_create(foo, len, ${bytes1}$, MPI_INFO_NULL, comm%handle, win%handle, ierr) END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_win_create @ "//routineN) #else MARK_USED(base) MARK_USED(comm) win = mp_win_null #endif CALL timestop(handle) END SUBROUTINE mp_win_create_${nametype1}$v SUBROUTINE mp_rget_${nametype1}$v(base, source, win, win_data, myproc, disp, request, & origin_datatype, target_datatype) !! Single-sided get function for vector data !! @note !! arrays can be pointers or assumed shape, but they must be contiguous! ${type1}$, CONTIGUOUS, DIMENSION(:) :: base INTEGER, INTENT(IN) :: source TYPE(mp_win_type), INTENT(IN) :: win ${type1}$, CONTIGUOUS, DIMENSION(:) :: win_data INTEGER, INTENT(IN), OPTIONAL :: myproc, disp TYPE(mp_request_type), INTENT(OUT) :: request TYPE(mp_type_descriptor_type), INTENT(IN), OPTIONAL :: origin_datatype, target_datatype CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_rget_${nametype1}$v' INTEGER :: ierr, handle #if defined(__parallel) INTEGER :: len, & origin_len, target_len LOGICAL :: do_local_copy INTEGER(kind=mpi_address_kind) :: disp_aint MPI_DATA_TYPE :: handle_origin_datatype, handle_target_datatype #endif ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) len = SIZE(base) disp_aint = 0 IF (PRESENT(disp)) THEN disp_aint = INT(disp, KIND=mpi_address_kind) END IF handle_origin_datatype = ${mpi_type1}$ origin_len = len IF (PRESENT(origin_datatype)) THEN handle_origin_datatype = origin_datatype%type_handle origin_len = 1 END IF handle_target_datatype = ${mpi_type1}$ target_len = len IF (PRESENT(target_datatype)) THEN handle_target_datatype = target_datatype%type_handle target_len = 1 END IF IF (len > 0) THEN do_local_copy = .FALSE. #if !defined(__DBCSR_DISABLE_RMA_LOCAL_COPY) IF (PRESENT(myproc) .AND. .NOT. PRESENT(origin_datatype) .AND. .NOT. PRESENT(target_datatype)) THEN IF (myproc .EQ. source) do_local_copy = .TRUE. END IF #else MARK_USED(myproc) #endif IF (do_local_copy) THEN base(:) = win_data(disp_aint + 1:disp_aint + len) request = mp_request_null ierr = 0 ELSE CALL mpi_rget(base, origin_len, handle_origin_datatype, source, disp_aint, & target_len, handle_target_datatype, win%handle, request%handle, ierr) END IF ELSE request = mp_request_null ierr = 0 END IF IF (ierr /= 0) CALL mp_stop(ierr, "mpi_rget @ "//routineN) CALL add_perf(perf_id=25, msg_size=SIZE(base)*${bytes1}$) #else MARK_USED(source) MARK_USED(win) MARK_USED(myproc) MARK_USED(origin_datatype) MARK_USED(target_datatype) request = mp_request_null ! IF (PRESENT(disp)) THEN base(:) = win_data(disp + 1:disp + SIZE(base)) ELSE base(:) = win_data(:SIZE(base)) END IF #endif CALL timestop(handle) END SUBROUTINE mp_rget_${nametype1}$v ! ***************************************************************************** ! *************************************************************************** FUNCTION mp_type_indexed_make_${nametype1}$ (count, lengths, displs) & RESULT(type_descriptor) INTEGER, INTENT(IN) :: count INTEGER, DIMENSION(1:count), INTENT(IN), TARGET :: lengths, displs TYPE(mp_type_descriptor_type) :: type_descriptor CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_type_indexed_make_${nametype1}$' INTEGER :: ierr, handle ierr = 0 CALL timeset(routineN, handle) #if defined(__parallel) CALL mpi_type_indexed(count, lengths, displs, ${mpi_type1}$, & type_descriptor%type_handle, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Type_Indexed @ "//routineN) CALL mpi_type_commit(type_descriptor%type_handle, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Type_commit @ "//routineN) #else type_descriptor%type_handle = ${handle1}$ #endif type_descriptor%length = count NULLIFY (type_descriptor%subtype) type_descriptor%vector_descriptor(1:2) = 1 type_descriptor%has_indexing = .TRUE. type_descriptor%index_descriptor%index => lengths type_descriptor%index_descriptor%chunks => displs CALL timestop(handle) END FUNCTION mp_type_indexed_make_${nametype1}$ SUBROUTINE mp_allocate_${nametype1}$ (DATA, len, stat) !! Allocates special parallel memory ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: DATA !! pointer to integer array to allocate INTEGER, INTENT(IN) :: len !! number of integers to allocate INTEGER, INTENT(OUT), OPTIONAL :: stat !! allocation status result CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_allocate_${nametype1}$' INTEGER :: ierr, handle CALL timeset(routineN, handle) ierr = 0 #if defined(__parallel) NULLIFY (DATA) CALL mp_alloc_mem(DATA, len, stat=ierr) IF (ierr /= 0 .AND. .NOT. PRESENT(stat)) & CALL mp_stop(ierr, "mpi_alloc_mem @ "//routineN) #else ALLOCATE (DATA(len), stat=ierr) IF (ierr /= 0 .AND. .NOT. PRESENT(stat)) & CALL mp_stop(ierr, "ALLOCATE @ "//routineN) #endif IF (PRESENT(stat)) stat = ierr CALL timestop(handle) END SUBROUTINE mp_allocate_${nametype1}$ SUBROUTINE mp_deallocate_${nametype1}$ (DATA, stat) !! Deallocates special parallel memory ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: DATA !! pointer to special memory to deallocate INTEGER, INTENT(OUT), OPTIONAL :: stat CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_deallocate_${nametype1}$' INTEGER :: ierr, handle CALL timeset(routineN, handle) ierr = 0 #if defined(__parallel) CALL mp_free_mem(DATA, ierr) IF (PRESENT(stat)) THEN stat = ierr ELSE IF (ierr /= 0) CALL mp_stop(ierr, "mpi_free_mem @ "//routineN) END IF NULLIFY (DATA) #else DEALLOCATE (DATA) IF (PRESENT(stat)) stat = 0 #endif CALL timestop(handle) END SUBROUTINE mp_deallocate_${nametype1}$ SUBROUTINE mp_file_write_at_${nametype1}$v(fh, offset, msg, msglen) !! (parallel) Blocking individual file write using explicit offsets !! (serial) Unformatted stream write !! !! MPI-I/O mapping mpi_file_write_at !! !! STREAM-I/O mapping WRITE ${type1}$, INTENT(IN) :: msg(:) !! data to be written to the file TYPE(mp_file_type), INTENT(IN) :: fh !! file handle (file storage unit) INTEGER, INTENT(IN), OPTIONAL :: msglen !! number of the elements of data INTEGER(kind=file_offset), INTENT(IN) :: offset !! file offset (position) INTEGER :: msg_len msg_len = SIZE(msg) IF (PRESENT(msglen)) msg_len = msglen #if defined(__parallel) BLOCK CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_${nametype1}$v' INTEGER :: ierr ierr = 0 CALL MPI_FILE_WRITE_AT(fh%handle, offset, msg, msg_len, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_${nametype1}$v @ "//routineN) END BLOCK #else WRITE (UNIT=fh%handle, POS=offset + 1) msg(1:msg_len) #endif END SUBROUTINE mp_file_write_at_${nametype1}$v ! ***************************************************************************** ! ***************************************************************************** SUBROUTINE mp_file_write_at_${nametype1}$ (fh, offset, msg) ${type1}$, INTENT(IN) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_${nametype1}$' INTEGER :: ierr ierr = 0 CALL MPI_FILE_WRITE_AT(fh%handle, offset, msg, 1, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_${nametype1}$ @ "//routineN) #else WRITE (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_write_at_${nametype1}$ SUBROUTINE mp_file_write_at_all_${nametype1}$v(fh, offset, msg, msglen) !! (parallel) Blocking collective file write using explicit offsets !! (serial) Unformatted stream write !! !! MPI-I/O mapping mpi_file_write_at_all !! !! STREAM-I/O mapping WRITE ${type1}$, INTENT(IN) :: msg(:) TYPE(mp_file_type), INTENT(IN) :: fh INTEGER, INTENT(IN), OPTIONAL :: msglen INTEGER :: msg_len INTEGER(kind=file_offset), INTENT(IN) :: offset msg_len = SIZE(msg) IF (PRESENT(msglen)) msg_len = msglen #if defined(__parallel) BLOCK CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_all_${nametype1}$v' INTEGER :: ierr ierr = 0 CALL MPI_FILE_WRITE_AT_ALL(fh%handle, offset, msg, msg_len, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_all_${nametype1}$v @ "//routineN) END BLOCK #else WRITE (UNIT=fh%handle, POS=offset + 1) msg(1:msg_len) #endif END SUBROUTINE mp_file_write_at_all_${nametype1}$v ! ***************************************************************************** ! ***************************************************************************** SUBROUTINE mp_file_write_at_all_${nametype1}$ (fh, offset, msg) ${type1}$, INTENT(IN) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_write_at_all_${nametype1}$' INTEGER :: ierr ierr = 0 CALL MPI_FILE_WRITE_AT_ALL(fh%handle, offset, msg, 1, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_write_at_all_${nametype1}$ @ "//routineN) #else WRITE (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_write_at_all_${nametype1}$ ! ***************************************************************************** ! ***************************************************************************** SUBROUTINE mp_file_read_at_all_${nametype1}$v(fh, offset, msg, msglen) !! (parallel) Blocking collective file read using explicit offsets !! (serial) Unformatted stream read !! !! MPI-I/O mapping mpi_file_read_at_all !! !! STREAM-I/O mapping READ ${type1}$, INTENT(OUT) :: msg(:) TYPE(mp_file_type), INTENT(IN) :: fh INTEGER, INTENT(IN), OPTIONAL :: msglen INTEGER(kind=file_offset), INTENT(IN) :: offset INTEGER :: msg_len msg_len = SIZE(msg) IF (PRESENT(msglen)) msg_len = msglen #if defined(__parallel) BLOCK CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_read_at_all_${nametype1}$v' INTEGER :: ierr ierr = 0 CALL MPI_FILE_READ_AT_ALL(fh%handle, offset, msg, msg_len, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_read_at_all_${nametype1}$v @ "//routineN) END BLOCK #else READ (UNIT=fh%handle, POS=offset + 1) msg(1:msg_len) #endif END SUBROUTINE mp_file_read_at_all_${nametype1}$v ! ***************************************************************************** ! ***************************************************************************** SUBROUTINE mp_file_read_at_all_${nametype1}$ (fh, offset, msg) ${type1}$, INTENT(OUT) :: msg TYPE(mp_file_type), INTENT(IN) :: fh INTEGER(kind=file_offset), INTENT(IN) :: offset #if defined(__parallel) CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_file_read_at_all_${nametype1}$' INTEGER :: ierr ierr = 0 CALL MPI_FILE_READ_AT_ALL(fh%handle, offset, msg, 1, ${mpi_type1}$, MPI_STATUS_IGNORE, ierr) IF (ierr .NE. 0) & DBCSR_ABORT("mpi_file_read_at_all_${nametype1}$ @ "//routineN) #else READ (UNIT=fh%handle, POS=offset + 1) msg #endif END SUBROUTINE mp_file_read_at_all_${nametype1}$ ! ***************************************************************************** ! ***************************************************************************** FUNCTION mp_type_make_${nametype1}$ (ptr, & vector_descriptor, index_descriptor) & RESULT(type_descriptor) ${type1}$, DIMENSION(:), POINTER :: ptr INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: vector_descriptor TYPE(mp_indexing_meta_type), INTENT(IN), OPTIONAL :: index_descriptor TYPE(mp_type_descriptor_type) :: type_descriptor CHARACTER(LEN=*), PARAMETER :: routineN = 'mp_type_make_${nametype1}$' INTEGER :: ierr ierr = 0 NULLIFY (type_descriptor%subtype) type_descriptor%length = SIZE(ptr) #if defined(__parallel) type_descriptor%type_handle = ${mpi_type1}$ CALL MPI_Get_address(ptr, type_descriptor%base, ierr) IF (ierr /= 0) & DBCSR_ABORT("MPI_Get_address @ "//routineN) #else type_descriptor%type_handle = ${handle1}$ #endif type_descriptor%vector_descriptor(1:2) = 1 type_descriptor%has_indexing = .FALSE. type_descriptor%data_${nametype1}$ => ptr IF (PRESENT(vector_descriptor) .OR. PRESENT(index_descriptor)) THEN DBCSR_ABORT(routineN//": Vectors and indices NYI") END IF END FUNCTION mp_type_make_${nametype1}$ #if defined(__parallel) SUBROUTINE mp_alloc_mem_${nametype1}$ (DATA, len, stat) !! Allocates an array, using MPI_ALLOC_MEM ... this is hackish !! as the Fortran version returns an integer, which we take to be a C_PTR ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: DATA !! data array to allocate INTEGER, INTENT(IN) :: len !! length (in data elements) of data array allocation INTEGER, INTENT(OUT), OPTIONAL :: stat !! allocation status result INTEGER :: size, ierr, length, & mp_res INTEGER(KIND=MPI_ADDRESS_KIND) :: mp_size TYPE(C_PTR) :: mp_baseptr MPI_INFO_TYPE :: mp_info length = MAX(len, 1) CALL MPI_TYPE_SIZE(${mpi_type1}$, size, ierr) mp_size = INT(length, KIND=MPI_ADDRESS_KIND)*size IF (mp_size .GT. mp_max_memory_size) THEN DBCSR_ABORT("MPI cannot allocate more than 2 GiByte") END IF mp_info = MPI_INFO_NULL CALL MPI_ALLOC_MEM(mp_size, mp_info, mp_baseptr, mp_res) CALL C_F_POINTER(mp_baseptr, DATA, (/length/)) IF (PRESENT(stat)) stat = mp_res END SUBROUTINE mp_alloc_mem_${nametype1}$ #endif #if defined(__parallel) SUBROUTINE mp_free_mem_${nametype1}$ (DATA, stat) !! Deallocates am array, ... this is hackish !! as the Fortran version takes an integer, which we hope to get by reference ${type1}$, DIMENSION(:), & POINTER, CONTIGUOUS :: DATA !! data array to allocate INTEGER, INTENT(OUT), OPTIONAL :: stat !! allocation status result INTEGER :: mp_res CALL MPI_FREE_MEM(DATA, mp_res) IF (PRESENT(stat)) stat = mp_res END SUBROUTINE mp_free_mem_${nametype1}$ #endif #:endfor END MODULE dbcsr_mpiwrap dbcsr-2.8.0/src/mpi/dbcsr_mpiwrap.fypp000066400000000000000000000043651472627742600177570ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #:set nametype1 = ['i', 'l', 'd', 'r', 'z', 'c'] #:set type1 = ['INTEGER(KIND=int_4)', 'INTEGER(KIND=int_8)', 'REAL(kind=real_8)', 'REAL(kind=real_4)', 'COMPLEX(kind=real_8)', 'COMPLEX(kind=real_4)'] #:set mpi_type1 = ['MPI_INTEGER', 'MPI_INTEGER8', 'MPI_DOUBLE_PRECISION', 'MPI_REAL', 'MPI_DOUBLE_COMPLEX', 'MPI_COMPLEX'] #:set mpi_2type1 = ['MPI_2INTEGER', 'MPI_INTEGER8', 'MPI_2DOUBLE_PRECISION', 'MPI_2REAL', 'MPI_2DOUBLE_COMPLEX', 'MPI_2COMPLEX'] #:set kind1 = ['int_4', 'int_8', 'real_8', 'real_4', 'real_8', 'real_4'] #:set bytes1 = ['int_4_size','int_8_size','real_8_size','real_4_size','(2*real_8_size)','(2*real_4_size)'] #:set handle1 = ['17', '19', '3', '1', '7', '5'] #:set zero1 = ['0_int_4', '0_int_8', '0.0_real_8', '0.0_real_4', 'CMPLX(0.0, 0.0, real_8)', 'CMPLX(0.0, 0.0, real_4)'] #:set one1 = ['1_int_4', '1_int_8', '1.0_real_8', '1.0_real_4', 'CMPLX(1.0, 0.0, real_8)', 'CMPLX(1.0, 0.0, real_4)'] #:set inst_params = list(zip(nametype1, type1, mpi_type1, mpi_2type1, kind1, bytes1, handle1, zero1, one1)) #! Generate interface declarations using the cartesian combination of nametypes and suffixes, and extra_suffixes #:def gen_mp_iface(basename, nametypes=nametype1, suffixes=[''], extra_suffixes=[]) INTERFACE mp_${basename}$ MODULE PROCEDURE ${', '.join(['mp_{}_{}{}'.format(basename, nt, su) for nt in nametypes for su in suffixes] + ['mp_{}_{}'.format(basename, su) for su in extra_suffixes])}$ END INTERFACE #:enddef #:endmute dbcsr-2.8.0/src/ops/000077500000000000000000000000001472627742600142275ustar00rootroot00000000000000dbcsr-2.8.0/src/ops/PACKAGE000066400000000000000000000003111472627742600152000ustar00rootroot00000000000000{ "description": "High level DBCSR operations", "archive": "libdbcsr", "requires": ["../acc", "../mpi", "../data", "../base", "../dist", "../block", "../utils", "../core", "../mm", "../work"], } dbcsr-2.8.0/src/ops/dbcsr_csr_conversions.F000066400000000000000000002014421472627742600207350ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_csr_conversions !! DBCSR to CSR matrix format conversion USE dbcsr_block_access, ONLY: dbcsr_put_block USE dbcsr_data_methods, ONLY: dbcsr_data_clear_pointer, & dbcsr_data_init, & dbcsr_data_new, & dbcsr_data_release USE dbcsr_data_types, ONLY: dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8, & dbcsr_type_real_default USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, & dbcsr_distribution_mp, & dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_kinds, ONLY: default_string_length, & dp, & int_8, & real_4, & real_8, & sp USE dbcsr_methods, ONLY: & dbcsr_col_block_sizes, dbcsr_distribution, dbcsr_get_data_type, dbcsr_get_num_blocks, & dbcsr_get_nze, dbcsr_has_symmetry, dbcsr_name, dbcsr_nblkcols_total, dbcsr_nblkrows_total, & dbcsr_nfullrows_local, dbcsr_release, dbcsr_row_block_sizes, dbcsr_valid_index USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, & dbcsr_mp_mynode, & dbcsr_mp_new, & dbcsr_mp_numnodes, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_environ, & mp_gather, & mp_recv, & mp_send, & mp_sum, mp_comm_type USE dbcsr_operations, ONLY: dbcsr_copy, & dbcsr_get_info, & dbcsr_set USE dbcsr_transformations, ONLY: dbcsr_complete_redistribute, & dbcsr_desymmetrize_deep USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_distribution_obj, & dbcsr_iterator, & dbcsr_mp_obj, & dbcsr_type USE dbcsr_work_operations, ONLY: dbcsr_create #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_csr_conversions' LOGICAL, PARAMETER, PRIVATE :: careful_mod = .FALSE. INTEGER, PARAMETER, PUBLIC :: csr_dbcsr_blkrow_dist = 1, csr_eqrow_ceil_dist = 2, csr_eqrow_floor_dist = 3 TYPE csr_mapping_data !! Mapping data relating local CSR indices to local indices of a block-row !! distributed (BRD) DBCSR matrix, and containing the block structure !! of the original DBCSR matrix from which the CSR matrix was created. PRIVATE INTEGER, DIMENSION(:), POINTER :: csr_to_brd_ind => NULL(), & brd_to_csr_ind => NULL() !! csr_to_brd_ind(csr_ind) gives the location of a matrix element with CSR index csr_ind (location in nzval_local) inside !! the data_area of the corresponding BRD matrix. If an element of the DBCSR matrix is treated as 0 in the CSR format, the !! index of this value is not in csr_to_brd_ind. !! same as csr_to_brd_ind but inverse mapping. If a given DBCSR index dbcsr_ind points to a zero element, then !! brd_to_csr_ind(dbcsr_ind) is -1. TYPE(dbcsr_type) :: brd_mat = dbcsr_type() !! DBCSR BRD matrix acting as an intermediate step in any conversion from and to DBCSR format. LOGICAL :: has_dbcsr_block_data = .FALSE. !! whether dbcsr_* fields are defined INTEGER :: dbcsr_nblkcols_total = -1, & dbcsr_nblkrows_total = -1, & dbcsr_nblks_local = -1 !! data from original DBCSR matrix (not block-row distributed), !! representing the original block structure. INTEGER, DIMENSION(:), POINTER :: dbcsr_row_p => NULL(), dbcsr_col_i => NULL(), & dbcsr_row_blk_size => NULL(), dbcsr_col_blk_size => NULL() !! data from original DBCSR matrix (not block-row distributed), !! representing the original block structure. END TYPE TYPE csr_data_area_type !! Data type of CSR matrices REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp => Null() !! real, single precision data array REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp => Null() !! real, double precision data array COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp => Null() !! complex, double precision data array COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp => Null() INTEGER :: data_type = -1 !! data type of CSR matrix END TYPE TYPE csr_type !! Type for CSR matrices INTEGER :: nrows_total = -1, ncols_total = -1, & nze_local = -1, nrows_local = -1 !! total number of rows !! total number of columns !! local number of nonzero elements !! local number of rows TYPE(mp_comm_type) :: mp_group = mp_comm_type() !! message-passing group ID INTEGER(KIND=int_8) :: nze_total = -1_int_8 !! total number of nonzero elements INTEGER, DIMENSION(:), POINTER :: rowptr_local => NULL(), & colind_local => NULL(), & nzerow_local => NULL() !! indices of elements inside nzval_local starting a row !! column indices of elements inside nzval_local TYPE(csr_data_area_type) :: nzval_local = csr_data_area_type() !! values of local non-zero elements, row-wise ordering. TYPE(csr_mapping_data) :: dbcsr_mapping = csr_mapping_data() !! mapping data relating indices of nzval_local to indices of a block-row distributed DBCSR matrix LOGICAL :: has_mapping = .FALSE. !! whether dbcsr_mapping is defined LOGICAL :: valid = .FALSE. !! whether essential data (excluding dbcsr_mapping) is completely allocated LOGICAL :: has_indices = .FALSE. !! whether rowptr_local and colind_local are defined END TYPE csr_type TYPE csr_p_type TYPE(csr_type), POINTER :: csr_mat => NULL() END TYPE csr_p_type PUBLIC :: csr_type, csr_p_type, convert_csr_to_dbcsr, & csr_create_from_dbcsr, & csr_destroy, & convert_dbcsr_to_csr, & csr_create_new, csr_create_template, & csr_print_sparsity, dbcsr_to_csr_filter, & csr_write INTERFACE csr_create MODULE PROCEDURE csr_create_new, csr_create_template END INTERFACE CONTAINS SUBROUTINE csr_create_new(csr_mat, nrows_total, ncols_total, nze_total, & nze_local, nrows_local, mp_group, data_type) !! Create a new CSR matrix and allocate all internal data (excluding dbcsr_mapping) TYPE(csr_type), INTENT(OUT) :: csr_mat !! CSR matrix to return INTEGER, INTENT(IN) :: nrows_total, ncols_total !! total number of rows !! total number of columns INTEGER(KIND=int_8) :: nze_total !! total number of non-zero elements INTEGER, INTENT(IN) :: nze_local, nrows_local !! local number of non-zero elements !! local number of rows TYPE(mp_comm_type), INTENT(IN) :: mp_group INTEGER, INTENT(IN), OPTIONAL :: data_type !! data type of the CSR matrix (default real double prec.) CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_create_new' INTEGER :: handle CALL timeset(routineN, handle) IF (nrows_total .LT. nrows_local) & DBCSR_ABORT("local number of rows must not exceed total number of rows") IF (nze_total .LT. nze_local) CALL dbcsr_abort(__LOCATION__, "local number of non-zero "// & "elements must not exceed total number of non-zero elements") IF (INT(nrows_total, kind=int_8)*INT(ncols_total, kind=int_8) .LT. nze_total) & DBCSR_ABORT("Total number of non-zero elements must not exceed total matrix size") IF (INT(nrows_local, kind=int_8)*INT(ncols_total, kind=int_8) .LT. nze_local) & DBCSR_ABORT("Local number of non-zero elements must not exceed local matrix size") csr_mat%ncols_total = ncols_total csr_mat%nrows_total = nrows_total csr_mat%nze_total = nze_total csr_mat%nze_local = nze_local ALLOCATE (csr_mat%colind_local(nze_local)) csr_mat%nrows_local = nrows_local ALLOCATE (csr_mat%rowptr_local(nrows_local + 1)) ALLOCATE (csr_mat%nzerow_local(nrows_local)) IF (PRESENT(data_type)) THEN csr_mat%nzval_local%data_type = data_type ELSE csr_mat%nzval_local%data_type = dbcsr_type_real_default END IF SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) ALLOCATE (csr_mat%nzval_local%r_sp(nze_local)) CASE (dbcsr_type_real_8) ALLOCATE (csr_mat%nzval_local%r_dp(nze_local)) CASE (dbcsr_type_complex_4) ALLOCATE (csr_mat%nzval_local%c_sp(nze_local)) CASE (dbcsr_type_complex_8) ALLOCATE (csr_mat%nzval_local%c_dp(nze_local)) CASE DEFAULT DBCSR_ABORT("Invalid matrix type") END SELECT csr_mat%mp_group = mp_group csr_mat%valid = .TRUE. csr_mat%has_mapping = .FALSE. csr_mat%has_indices = .FALSE. CALL timestop(handle) END SUBROUTINE csr_create_new SUBROUTINE csr_create_template(matrix_b, matrix_a) !! Create a new CSR matrix and allocate all internal data using !! an existing CSR matrix. Copies the indices but no actual matrix data. TYPE(csr_type), INTENT(OUT) :: matrix_b !! Target CSR matrix TYPE(csr_type), INTENT(IN) :: matrix_a !! Source CSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_create_template' INTEGER :: handle TYPE(csr_mapping_data) :: map CALL timeset(routineN, handle) IF (.NOT. matrix_a%valid) & DBCSR_ABORT("Source CSR matrix must be created.") CALL csr_create_new(matrix_b, matrix_a%nrows_total, matrix_a%ncols_total, & matrix_a%nze_total, matrix_a%nze_local, matrix_a%nrows_local, & matrix_a%mp_group, matrix_a%nzval_local%data_type) matrix_b%mp_group = matrix_a%mp_group matrix_b%has_mapping = matrix_a%has_mapping matrix_b%has_indices = matrix_a%has_indices IF (matrix_a%has_indices) THEN matrix_b%rowptr_local = matrix_a%rowptr_local matrix_b%nzerow_local = matrix_a%nzerow_local matrix_b%colind_local = matrix_a%colind_local END IF IF (matrix_a%has_mapping) THEN map = matrix_a%dbcsr_mapping ALLOCATE (matrix_b%dbcsr_mapping%csr_to_brd_ind(SIZE(map%csr_to_brd_ind))) ALLOCATE (matrix_b%dbcsr_mapping%brd_to_csr_ind(SIZE(map%brd_to_csr_ind))) matrix_b%dbcsr_mapping%csr_to_brd_ind = map%csr_to_brd_ind matrix_b%dbcsr_mapping%brd_to_csr_ind = map%brd_to_csr_ind matrix_b%dbcsr_mapping%has_dbcsr_block_data = map%has_dbcsr_block_data IF (matrix_b%dbcsr_mapping%has_dbcsr_block_data) THEN matrix_b%dbcsr_mapping%dbcsr_nblkcols_total = map%dbcsr_nblkcols_total matrix_b%dbcsr_mapping%dbcsr_nblkrows_total = map%dbcsr_nblkrows_total ALLOCATE (matrix_b%dbcsr_mapping%dbcsr_row_blk_size(map%dbcsr_nblkrows_total)) ALLOCATE (matrix_b%dbcsr_mapping%dbcsr_col_blk_size(map%dbcsr_nblkcols_total)) ALLOCATE (matrix_b%dbcsr_mapping%dbcsr_row_p(map%dbcsr_nblkrows_total + 1)) ALLOCATE (matrix_b%dbcsr_mapping%dbcsr_col_i(map%dbcsr_nblks_local)) matrix_b%dbcsr_mapping%dbcsr_nblks_local = map%dbcsr_nblks_local matrix_b%dbcsr_mapping%dbcsr_row_p = map%dbcsr_row_p matrix_b%dbcsr_mapping%dbcsr_col_i = map%dbcsr_col_i matrix_b%dbcsr_mapping%dbcsr_row_blk_size = map%dbcsr_row_blk_size matrix_b%dbcsr_mapping%dbcsr_col_blk_size = map%dbcsr_col_blk_size END IF CALL dbcsr_copy(matrix_b%dbcsr_mapping%brd_mat, map%brd_mat) matrix_b%valid = .TRUE. END IF CALL timestop(handle) END SUBROUTINE csr_create_template SUBROUTINE csr_create_nzerow(csr_mat, nzerow) !! create a vector containing the number of non-zero elements in each !! row of a CSR matrix TYPE(csr_type), INTENT(IN) :: csr_mat !! CSR matrix INTEGER, DIMENSION(:), INTENT(INOUT), POINTER :: nzerow !! number of non-zero elements in each row CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_create_nzerow' INTEGER :: handle, k CALL timeset(routineN, handle) IF (.NOT. csr_mat%valid) & DBCSR_ABORT("CSR matrix must be created.") DO k = 1, csr_mat%nrows_local nzerow(k) = csr_mat%rowptr_local(k + 1) - csr_mat%rowptr_local(k) END DO CALL timestop(handle) END SUBROUTINE csr_create_nzerow SUBROUTINE csr_destroy(csr_mat) !! destroy a CSR matrix TYPE(csr_type), INTENT(INOUT) :: csr_mat CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_destroy' INTEGER :: handle TYPE(csr_mapping_data) :: map CALL timeset(routineN, handle) IF (.NOT. csr_mat%valid) & DBCSR_ABORT("CSR matrix must be created before destroying it.") IF (ASSOCIATED(csr_mat%rowptr_local)) DEALLOCATE (csr_mat%rowptr_local) IF (ASSOCIATED(csr_mat%nzerow_local)) DEALLOCATE (csr_mat%nzerow_local) IF (ASSOCIATED(csr_mat%colind_local)) DEALLOCATE (csr_mat%colind_local) IF (csr_mat%has_mapping) THEN map = csr_mat%dbcsr_mapping IF (ASSOCIATED(map%csr_to_brd_ind)) & DEALLOCATE (map%csr_to_brd_ind) IF (ASSOCIATED(map%brd_to_csr_ind)) & DEALLOCATE (map%brd_to_csr_ind) IF (ASSOCIATED(map%dbcsr_row_blk_size)) & DEALLOCATE (map%dbcsr_row_blk_size) IF (ASSOCIATED(map%dbcsr_col_blk_size)) & DEALLOCATE (map%dbcsr_col_blk_size) IF (ASSOCIATED(map%dbcsr_row_p)) & DEALLOCATE (map%dbcsr_row_p) IF (ASSOCIATED(map%dbcsr_col_i)) & DEALLOCATE (map%dbcsr_col_i) CALL dbcsr_release(map%brd_mat) END IF IF (ASSOCIATED(csr_mat%nzval_local%r_dp)) & DEALLOCATE (csr_mat%nzval_local%r_dp) IF (ASSOCIATED(csr_mat%nzval_local%r_sp)) & DEALLOCATE (csr_mat%nzval_local%r_sp) IF (ASSOCIATED(csr_mat%nzval_local%c_sp)) & DEALLOCATE (csr_mat%nzval_local%c_sp) IF (ASSOCIATED(csr_mat%nzval_local%c_dp)) & DEALLOCATE (csr_mat%nzval_local%c_dp) csr_mat%has_mapping = .FALSE. csr_mat%valid = .FALSE. csr_mat%dbcsr_mapping%has_dbcsr_block_data = .FALSE. csr_mat%has_indices = .FALSE. csr_mat%nzval_local%data_type = -1 CALL timestop(handle) END SUBROUTINE csr_destroy SUBROUTINE csr_create_from_brd(brd_mat, csr_mat, csr_sparsity_brd) !! Allocate the internals of a CSR matrix using data from a block-row !! distributed DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: brd_mat !! block-row-distributed DBCSR matrix TYPE(csr_type), INTENT(OUT) :: csr_mat !! CSR matrix TYPE(dbcsr_type), INTENT(IN) :: csr_sparsity_brd !! BRD matrix representing sparsity pattern of CSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_create_from_brd' INTEGER :: data_type, handle, & nfullcols_total, nfullrows, & nfullrows_total, nze_local INTEGER(KIND=int_8) :: nze_total INTEGER, DIMENSION(:), POINTER :: cdist, csr_index, dbcsr_index TYPE(dbcsr_distribution_obj) :: dist_current TYPE(mp_comm_type) :: mp_group CALL timeset(routineN, handle) NULLIFY (dbcsr_index, csr_index, cdist) dist_current = dbcsr_distribution(brd_mat) mp_group = dbcsr_mp_group(dbcsr_distribution_mp(dist_current)) cdist => dbcsr_distribution_col_dist(dist_current) IF (ANY(cdist .NE. 0)) & DBCSR_ABORT("DBCSR matrix not block-row distributed.") ! Calculate mapping between BRD and CSR indices CALL csr_get_dbcsr_mapping(brd_mat, dbcsr_index, csr_index, nze_local, & csr_sparsity_brd) CALL dbcsr_get_info(brd_mat, nfullrows_total=nfullrows_total, & nfullcols_total=nfullcols_total) ! Sum up local number of non-zero elements to get total number nze_total = nze_local CALL mp_sum(nze_total, mp_group) nfullrows = dbcsr_nfullrows_local(brd_mat) data_type = dbcsr_get_data_type(brd_mat) ! Allocate CSR matrix CALL csr_create_new(csr_mat, nfullrows_total, nfullcols_total, nze_total, & nze_local, nfullrows, mp_group, data_type) csr_mat%dbcsr_mapping%brd_to_csr_ind => csr_index csr_mat%dbcsr_mapping%csr_to_brd_ind => dbcsr_index csr_mat%has_mapping = .TRUE. csr_mat%dbcsr_mapping%brd_mat = brd_mat CALL timestop(handle) END SUBROUTINE csr_create_from_brd SUBROUTINE csr_get_dbcsr_mapping(brd_mat, dbcsr_index, csr_index, csr_nze_local, & csr_sparsity_brd) !! create the mapping information between a block-row distributed DBCSR !! matrix and the corresponding CSR matrix TYPE(dbcsr_type), INTENT(IN) :: brd_mat !! the block-row distributed DBCSR matrix INTEGER, DIMENSION(:), INTENT(OUT), POINTER :: dbcsr_index, csr_index !! csr to dbcsr index mapping !! dbcsr to csr index mapping INTEGER, INTENT(OUT) :: csr_nze_local !! number of local non-zero elements TYPE(dbcsr_type), INTENT(IN) :: csr_sparsity_brd !! sparsity of CSR matrix represented in BRD format CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_get_dbcsr_mapping' INTEGER :: blk, blkcol, blkrow, col_blk_size, csr_ind, data_type, dbcsr_ind, el_sum, & fullcol_sum_blkrow, handle, l, m, n, nblkrows_total, nze, prev_blk, prev_blkrow, & prev_row_blk_size, row_blk_offset, row_blk_size INTEGER, ALLOCATABLE, DIMENSION(:) :: csr_nze, nfullcol_blkrow INTEGER, DIMENSION(:), POINTER :: dbcsr_index_nozeroes LOGICAL :: tr TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) m = 0 dbcsr_ind = 0 fullcol_sum_blkrow = 0 NULLIFY (dbcsr_index, csr_index) CALL dbcsr_get_info(brd_mat, nblkrows_total=nblkrows_total) nze = dbcsr_get_nze(brd_mat) ALLOCATE (nfullcol_blkrow(nblkrows_total)) ALLOCATE (dbcsr_index(nze)) ALLOCATE (csr_index(nze)) CALL dbcsr_iterator_start(iter, brd_mat, read_only=.TRUE.) nfullcol_blkrow = 0 ! number of non-zero full columns in each block row prev_blk = 0 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blkrow, blkcol, blk, transposed=tr, & col_size=col_blk_size) IF (blk /= prev_blk + 1) & DBCSR_ABORT("iterator is required to traverse the blocks in a row-wise fashion") prev_blk = blk nfullcol_blkrow(blkrow) = nfullcol_blkrow(blkrow) + col_blk_size IF (tr) & DBCSR_ABORT("DBCSR block data must not be transposed") END DO CALL dbcsr_iterator_stop(iter) el_sum = 0 ! number of elements above current block row prev_blkrow = 0 ! store number and size of previous block row prev_row_blk_size = 0 CALL dbcsr_iterator_start(iter, brd_mat, read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blkrow, blkcol, blk, transposed=tr, & row_size=row_blk_size, col_size=col_blk_size, row_offset=row_blk_offset) IF (blkrow .GT. prev_blkrow) THEN ! new block row IF (prev_blkrow .GT. 0) THEN el_sum = el_sum + nfullcol_blkrow(prev_blkrow)*prev_row_blk_size END IF ! number of non-zero full columns on the left of current block: fullcol_sum_blkrow = 0 dbcsr_ind = el_sum END IF DO n = 1, col_blk_size !nr of columns DO m = 1, row_blk_size !nr of rows dbcsr_ind = dbcsr_ind + 1 csr_ind = (m - 1)*nfullcol_blkrow(blkrow) + fullcol_sum_blkrow + n + el_sum dbcsr_index(csr_ind) = dbcsr_ind csr_index(dbcsr_ind) = csr_ind END DO END DO fullcol_sum_blkrow = fullcol_sum_blkrow + col_blk_size prev_blkrow = blkrow prev_row_blk_size = row_blk_size END DO CALL dbcsr_iterator_stop(iter) ! remove BRD zero elements from CSR format data_type = dbcsr_get_data_type(csr_sparsity_brd) ALLOCATE (csr_nze(nze)) SELECT CASE (data_type) CASE (dbcsr_type_real_4) csr_nze(:) = INT(csr_sparsity_brd%data_area%d%r_sp(1:nze)) CASE (dbcsr_type_real_8) csr_nze(:) = INT(csr_sparsity_brd%data_area%d%r_dp(1:nze)) CASE DEFAULT DBCSR_ABORT("CSR sparsity matrix must have a real datatype") END SELECT IF (ANY(csr_nze .EQ. 0)) THEN ALLOCATE (dbcsr_index_nozeroes(SUM(csr_nze))) m = 0 ! csr index if zeroes are excluded from CSR data DO l = 1, nze ! csr index if zeroes are included in CSR data IF (csr_nze(dbcsr_index(l)) .EQ. 0) THEN csr_index(dbcsr_index(l)) = -1 ELSE m = m + 1 dbcsr_index_nozeroes(m) = dbcsr_index(l) csr_index(dbcsr_index(l)) = m END IF END DO DEALLOCATE (dbcsr_index) dbcsr_index => dbcsr_index_nozeroes END IF IF (ANY(csr_nze .EQ. 0)) THEN csr_nze_local = m ELSE csr_nze_local = nze END IF CALL timestop(handle) END SUBROUTINE csr_get_dbcsr_mapping SUBROUTINE convert_csr_to_brd(brd_mat, csr_mat) !! Copies data from a CSR matrix to a block-row distributed DBCSR matrix. !! The DBCSR matrix must have a block structure consistent with the CSR matrix. TYPE(dbcsr_type), INTENT(INOUT) :: brd_mat !! block-row distributed DBCSR matrix TYPE(csr_type), INTENT(IN) :: csr_mat !! CSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_csr_to_brd' INTEGER :: data_type, handle, ind, k, nze CALL timeset(routineN, handle) data_type = dbcsr_get_data_type(brd_mat) nze = dbcsr_get_nze(brd_mat) CALL dbcsr_data_release(brd_mat%data_area) CALL dbcsr_data_new(brd_mat%data_area, data_type, nze) SELECT CASE (data_type) CASE (dbcsr_type_real_4) brd_mat%data_area%d%r_sp(1:nze) = 0.0_sp CASE (dbcsr_type_real_8) brd_mat%data_area%d%r_dp(1:nze) = 0.0_dp CASE (dbcsr_type_complex_4) brd_mat%data_area%d%c_sp(1:nze) = 0.0_sp CASE (dbcsr_type_complex_8) brd_mat%data_area%d%c_dp(1:nze) = 0.0_dp END SELECT DO k = 1, csr_mat%nze_local ind = csr_mat%dbcsr_mapping%csr_to_brd_ind(k) SELECT CASE (data_type) CASE (dbcsr_type_real_4) brd_mat%data_area%d%r_sp(ind) = csr_mat%nzval_local%r_sp(k) CASE (dbcsr_type_real_8) brd_mat%data_area%d%r_dp(ind) = csr_mat%nzval_local%r_dp(k) CASE (dbcsr_type_complex_4) brd_mat%data_area%d%c_sp(ind) = csr_mat%nzval_local%c_sp(k) CASE (dbcsr_type_complex_8) brd_mat%data_area%d%c_dp(ind) = csr_mat%nzval_local%c_dp(k) END SELECT END DO CALL timestop(handle) END SUBROUTINE convert_csr_to_brd SUBROUTINE convert_brd_to_csr(brd_mat, csr_mat) !! Convert a block-row distributed DBCSR matrix to a CSR matrix !! The DBCSR matrix must have a block structure consistent with the CSR matrix. TYPE(dbcsr_type), INTENT(IN) :: brd_mat !! block-row distributed DBCSR matrix TYPE(csr_type), INTENT(INOUT) :: csr_mat !! CSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_brd_to_csr' INTEGER :: blk, blkcol, blkrow, col_blk_offset, col_blk_size, csr_ind, data_type, dbcsr_ind, & el_sum, handle, ind_blk_data, k, local_row_ind, m, n, nblkrows_total, node_row_offset, & prev_blkrow, prev_row_blk_size, row_blk_offset, row_blk_size INTEGER, ALLOCATABLE, DIMENSION(:) :: nfullcol_blkrow INTEGER, DIMENSION(:), POINTER :: colind, csr_index, dbcsr_index, nzerow, & rowptr LOGICAL :: new_ind, tr TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) local_row_ind = 0 dbcsr_ind = 0 node_row_offset = 0 NULLIFY (rowptr, colind, dbcsr_index, csr_index) dbcsr_index => csr_mat%dbcsr_mapping%csr_to_brd_ind csr_index => csr_mat%dbcsr_mapping%brd_to_csr_ind ! CSR indices are not recalculated if indices are already defined new_ind = .NOT. (csr_mat%has_indices) IF (.NOT. csr_mat%has_mapping) & DBCSR_ABORT("DBCSR mapping of CSR matrix must be defined") ! Calculate mapping between CSR matrix and DBCSR matrix if not yet defined !IF (.NOT. csr_mat%has_mapping ) THEN ! CALL csr_get_dbcsr_mapping (brd_mat, dbcsr_index, csr_index, nze) !ENDIF CALL dbcsr_get_info(brd_mat, nblkrows_total=nblkrows_total) ALLOCATE (nfullcol_blkrow(nblkrows_total)) ! iteration over blocks without touching data, ! in order to get number of non-zero full columns in each block row CALL dbcsr_iterator_start(iter, brd_mat, read_only=.TRUE.) blkrow = 0 nfullcol_blkrow = 0 ! number of non-zero full columns in each block row data_type = dbcsr_get_data_type(brd_mat) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blkrow, blkcol, blk, col_size=col_blk_size, & row_offset=row_blk_offset) nfullcol_blkrow(blkrow) = nfullcol_blkrow(blkrow) + col_blk_size IF (blk .EQ. 1) THEN node_row_offset = row_blk_offset END IF END DO CALL dbcsr_iterator_stop(iter) ! Copy data from BRD matrix to CSR matrix and calculate CSR indices prev_blkrow = 0 prev_row_blk_size = 0 el_sum = 0 ! number of elements above current block row colind => csr_mat%colind_local rowptr => csr_mat%rowptr_local nzerow => csr_mat%nzerow_local CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, data_type) CALL dbcsr_iterator_start(iter, brd_mat, read_only=.TRUE.) IF (new_ind) rowptr(:) = 0 ! initialize to 0 in order to check which rows are 0 at a later time DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blkrow, blkcol, block, tr, & col_size=col_blk_size, row_size=row_blk_size, row_offset=row_blk_offset, & col_offset=col_blk_offset) IF (tr) & DBCSR_ABORT("DBCSR block data must not be transposed") IF (blkrow > prev_blkrow) THEN ! new block row local_row_ind = row_blk_offset - node_row_offset ! actually: local row index - 1 IF (prev_blkrow .GT. 0) THEN el_sum = el_sum + nfullcol_blkrow(prev_blkrow)*prev_row_blk_size END IF dbcsr_ind = el_sum END IF DO n = 1, col_blk_size !nr of columns DO m = 1, row_blk_size !nr of rows dbcsr_ind = dbcsr_ind + 1 csr_ind = csr_index(dbcsr_ind) ! get CSR index for current element IF (csr_ind .GT. 0) THEN ! is non-zero element if csr_ind > 0 IF (new_ind) THEN ! Calculate CSR column index colind(csr_ind) = col_blk_offset + n - 1 ! Calculate CSR row pointer ! (not accounting for zero elements inside non-zero blocks) IF (rowptr(local_row_ind + m) .LE. 0) rowptr(local_row_ind + m) = & rowptr(local_row_ind + m) + el_sum + 1 + nfullcol_blkrow(blkrow)*(m - 1) END IF ind_blk_data = (m + row_blk_size*(n - 1)) ! index of data inside DBCSR blocks SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) csr_mat%nzval_local%r_sp(csr_ind) = block%d%r_sp(ind_blk_data) CASE (dbcsr_type_real_8) csr_mat%nzval_local%r_dp(csr_ind) = block%d%r_dp(ind_blk_data) CASE (dbcsr_type_complex_4) csr_mat%nzval_local%c_sp(csr_ind) = block%d%c_sp(ind_blk_data) CASE (dbcsr_type_complex_8) csr_mat%nzval_local%c_dp(csr_ind) = block%d%c_dp(ind_blk_data) END SELECT ELSE ! is zero element if ind = -1 ! CSR row pointer has to be corrected if element is zero ! (subtract 1 from all subsequent row pointers) IF (new_ind) rowptr(local_row_ind + m + 1:) = rowptr(local_row_ind + m + 1:) - 1 END IF END DO END DO prev_blkrow = blkrow prev_row_blk_size = row_blk_size END DO IF (new_ind) THEN ! Repeat previous row pointer for row pointers to zero rows IF (csr_mat%nrows_local .GT. 0) rowptr(1) = 1 DO k = 1, csr_mat%nrows_local IF (rowptr(k) .LE. 0) rowptr(k) = rowptr(k - 1) END DO rowptr(csr_mat%nrows_local + 1) = csr_mat%nze_local + 1 END IF CALL csr_create_nzerow(csr_mat, nzerow) CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) IF (new_ind) csr_mat%has_indices = .TRUE. CALL timestop(handle) END SUBROUTINE convert_brd_to_csr SUBROUTINE csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes) !! create CSR matrix including dbcsr_mapping from arbitrary DBCSR matrix !! in order to prepare conversion. TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(csr_type), INTENT(OUT) :: csr_mat INTEGER, INTENT(IN) :: dist_format !! how to distribute CSR rows over processes: csr_dbcsr_blkrow_dist: the number of rows per process is adapted to the row !! block sizes in the DBCSR format such that blocks are not split over different processes. csr_eqrow_ceil_dist: each !! process holds ceiling(N/P) CSR rows. csr_eqrow_floor_dist: each process holds floor(N/P) CSR rows. TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: csr_sparsity !! DBCSR matrix containing 0 and 1, representing CSR sparsity pattern 1: non-zero element 0: zero element (not present in !! CSR format) Note: matrix must be of data_type dbcsr_type_real_4 or dbcsr_type_real_8 (integer types not supported) INTEGER, INTENT(IN), OPTIONAL :: numnodes !! number of nodes to use for distributing CSR matrix (optional, default is number of nodes used for DBCSR matrix) CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_create_from_dbcsr' INTEGER :: dbcsr_numnodes, handle, nblkcols_total, & nblkrows_total, nblks_local, num_p LOGICAL :: equal_dist, floor_dist TYPE(dbcsr_type) :: brd_mat, csr_sparsity_brd, & csr_sparsity_nosym, dbcsr_mat_nosym CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(dbcsr_mat)) & DBCSR_ABORT("Invalid DBCSR matrix") SELECT CASE (dist_format) CASE (csr_dbcsr_blkrow_dist) equal_dist = .FALSE. floor_dist = .FALSE. CASE (csr_eqrow_ceil_dist) equal_dist = .TRUE. floor_dist = .FALSE. CASE (csr_eqrow_floor_dist) equal_dist = .TRUE. floor_dist = .TRUE. END SELECT ! Conversion does not support matrices in symmetric format, therefore desymmetrize IF (dbcsr_has_symmetry(dbcsr_mat)) THEN CALL dbcsr_desymmetrize_deep(dbcsr_mat, dbcsr_mat_nosym, untransposed_data=.TRUE.) ELSE CALL dbcsr_copy(dbcsr_mat_nosym, dbcsr_mat) END IF IF (PRESENT(csr_sparsity)) THEN IF (dbcsr_has_symmetry(csr_sparsity)) THEN CALL dbcsr_desymmetrize_deep(csr_sparsity, csr_sparsity_nosym, & untransposed_data=.TRUE.) ELSE CALL dbcsr_copy(csr_sparsity_nosym, csr_sparsity) END IF ELSE CALL dbcsr_create(csr_sparsity_nosym, & template=dbcsr_mat_nosym, & name="CSR sparsity matrix", & data_type=dbcsr_type_real_8) CALL dbcsr_copy(csr_sparsity_nosym, dbcsr_mat_nosym) CALL dbcsr_set(csr_sparsity_nosym, 1.0_dp) END IF IF (.NOT. dbcsr_has_same_block_structure(dbcsr_mat_nosym, csr_sparsity_nosym)) & DBCSR_ABORT("csr_sparsity and dbcsr_mat have different sparsity pattern") dbcsr_numnodes = dbcsr_mp_numnodes(dbcsr_distribution_mp(dbcsr_distribution(dbcsr_mat))) IF (PRESENT(numnodes)) THEN IF (numnodes .GT. dbcsr_numnodes) & CALL dbcsr_abort(__LOCATION__, "Number of nodes used for CSR matrix "// & "must not exceed total number of nodes") num_p = numnodes ELSE num_p = dbcsr_numnodes END IF CALL dbcsr_create_brd(dbcsr_mat_nosym, brd_mat, equal_dist, floor_dist, & num_p) CALL dbcsr_create_brd(csr_sparsity_nosym, csr_sparsity_brd, equal_dist, floor_dist, & num_p) ! Create CSR matrix from BRD matrix CALL csr_create_from_brd(brd_mat, csr_mat, csr_sparsity_brd) ! Store DBCSR block data inside CSR matrix ! (otherwise, this data is lost when converting from DBCSR to CSR) nblks_local = dbcsr_get_num_blocks(dbcsr_mat_nosym) nblkrows_total = dbcsr_nblkrows_total(dbcsr_mat_nosym) nblkcols_total = dbcsr_nblkcols_total(dbcsr_mat_nosym) csr_mat%dbcsr_mapping%dbcsr_nblkcols_total = nblkcols_total csr_mat%dbcsr_mapping%dbcsr_nblkrows_total = nblkrows_total csr_mat%dbcsr_mapping%dbcsr_nblks_local = nblks_local ALLOCATE (csr_mat%dbcsr_mapping%dbcsr_row_p(nblkrows_total + 1)) csr_mat%dbcsr_mapping%dbcsr_row_p = dbcsr_mat_nosym%row_p ALLOCATE (csr_mat%dbcsr_mapping%dbcsr_col_i(nblks_local)) csr_mat%dbcsr_mapping%dbcsr_col_i = dbcsr_mat_nosym%col_i ALLOCATE (csr_mat%dbcsr_mapping%dbcsr_row_blk_size(nblkrows_total)) ALLOCATE (csr_mat%dbcsr_mapping%dbcsr_col_blk_size(nblkcols_total)) csr_mat%dbcsr_mapping%dbcsr_row_blk_size = dbcsr_row_block_sizes(dbcsr_mat_nosym) csr_mat%dbcsr_mapping%dbcsr_col_blk_size = dbcsr_col_block_sizes(dbcsr_mat_nosym) csr_mat%dbcsr_mapping%has_dbcsr_block_data = .TRUE. CALL dbcsr_release(dbcsr_mat_nosym) CALL dbcsr_release(csr_sparsity_nosym) CALL dbcsr_release(csr_sparsity_brd) CALL timestop(handle) END SUBROUTINE csr_create_from_dbcsr FUNCTION dbcsr_has_same_block_structure(matrix_a, matrix_b) RESULT(is_equal) !! Helper function to assert that two DBCSR matrices have the same block !! structure and same sparsity pattern TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b LOGICAL :: is_equal !! whether matrix_a and matrix_b have the same block structure is_equal = .TRUE. IF (dbcsr_nblkcols_total(matrix_a) .NE. dbcsr_nblkcols_total(matrix_b)) is_equal = .FALSE. IF (dbcsr_nblkrows_total(matrix_a) .NE. dbcsr_nblkrows_total(matrix_b)) is_equal = .FALSE. IF ((matrix_a%nblks) .NE. (matrix_b%nblks)) is_equal = .FALSE. IF (ANY(matrix_a%row_p .NE. matrix_b%row_p)) is_equal = .FALSE. IF (ANY(matrix_a%col_i .NE. matrix_b%col_i)) is_equal = .FALSE. IF (ANY(dbcsr_row_block_sizes(matrix_a) .NE. & dbcsr_row_block_sizes(matrix_b))) is_equal = .FALSE. IF (ANY(dbcsr_row_block_sizes(matrix_a) .NE. & dbcsr_row_block_sizes(matrix_b))) is_equal = .FALSE. END FUNCTION dbcsr_has_same_block_structure SUBROUTINE csr_assert_consistency_with_dbcsr(csr_mat, dbcsr_mat) !! Helper function to assert that a given CSR matrix and a given DBCSR !! matrix are consistent before doing the conversion TYPE(csr_type), INTENT(IN) :: csr_mat TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_assert_consistency_with_dbcsr' INTEGER :: handle TYPE(csr_mapping_data) :: map CALL timeset(routineN, handle) map = csr_mat%dbcsr_mapping IF (map%has_dbcsr_block_data) THEN IF (map%dbcsr_nblkcols_total .NE. dbcsr_nblkcols_total(dbcsr_mat)) & CALL dbcsr_abort(__LOCATION__, & "field nblkcols_total of DBCSR matrix not consistent with CSR matrix") IF (map%dbcsr_nblkrows_total .NE. dbcsr_nblkrows_total(dbcsr_mat)) & CALL dbcsr_abort(__LOCATION__, & "field nblkrows_total of DBCSR matrix not consistent with CSR matrix") IF (map%dbcsr_nblks_local .NE. dbcsr_mat%nblks) & CALL dbcsr_abort(__LOCATION__, & "field nblks of DBCSR matrix not consistent with CSR matrix") IF (ANY(map%dbcsr_row_p .NE. dbcsr_mat%row_p)) & CALL dbcsr_abort(__LOCATION__, & "field row_p of DBCSR matrix not consistent with CSR matrix") IF (ANY(map%dbcsr_col_i .NE. dbcsr_mat%col_i)) & CALL dbcsr_abort(__LOCATION__, & "field dbcsr_col_i of DBCSR matrix not consistent with CSR matrix") IF (ANY(map%dbcsr_row_blk_size .NE. dbcsr_row_block_sizes(dbcsr_mat))) & CALL dbcsr_abort(__LOCATION__, & "field row_blk_size of DBCSR matrix not consistent with CSR matrix") IF (ANY(map%dbcsr_col_blk_size .NE. dbcsr_col_block_sizes(dbcsr_mat))) & CALL dbcsr_abort(__LOCATION__, & "field col_blk_size of DBCSR matrix not consistent with CSR matrix") ELSE CALL dbcsr_warn(__LOCATION__, "Can not assert consistency of the matrices "// & "as no block data stored in CSR matrix.") END IF CALL timestop(handle) END SUBROUTINE csr_assert_consistency_with_dbcsr SUBROUTINE convert_dbcsr_to_csr(dbcsr_mat, csr_mat) !! Convert a DBCSR matrix to a CSR matrix. TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat !! DBCSR matrix to convert TYPE(csr_type), INTENT(INOUT) :: csr_mat !! correctly allocated CSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_dbcsr_to_csr' INTEGER :: handle TYPE(dbcsr_type) :: dbcsr_mat_nosym CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(dbcsr_mat)) & DBCSR_ABORT("Invalid DBCSR matrix") IF (dbcsr_get_data_type(dbcsr_mat) /= csr_mat%nzval_local%data_type) & DBCSR_ABORT("DBCSR and CSR matrix must have same type") IF (.NOT. csr_mat%has_mapping) & DBCSR_ABORT("CSR_mat must contain mapping to DBCSR format") IF (dbcsr_has_symmetry(dbcsr_mat)) THEN CALL dbcsr_desymmetrize_deep(dbcsr_mat, dbcsr_mat_nosym, untransposed_data=.TRUE.) ELSE dbcsr_mat_nosym = dbcsr_mat END IF CALL csr_assert_consistency_with_dbcsr(csr_mat, dbcsr_mat_nosym) ! 1) DBCSR -> BRD CALL dbcsr_complete_redistribute(dbcsr_mat_nosym, csr_mat%dbcsr_mapping%brd_mat) ! 2) BRD -> CSR CALL convert_brd_to_csr(csr_mat%dbcsr_mapping%brd_mat, csr_mat) IF (dbcsr_has_symmetry(dbcsr_mat)) CALL dbcsr_release(dbcsr_mat_nosym) CALL timestop(handle) END SUBROUTINE convert_dbcsr_to_csr SUBROUTINE convert_csr_to_dbcsr(dbcsr_mat, csr_mat) !! convert a CSR matrix to a DBCSR matrix TYPE(dbcsr_type), INTENT(INOUT) :: dbcsr_mat !! correctly allocated DBCSR matrix TYPE(csr_type), INTENT(INOUT) :: csr_mat !! CSR matrix to convert CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_csr_to_dbcsr' INTEGER :: handle TYPE(dbcsr_type) :: dbcsr_mat_nosym CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(dbcsr_mat)) & DBCSR_ABORT("Invalid DBCSR matrix") IF (dbcsr_get_data_type(dbcsr_mat) /= csr_mat%nzval_local%data_type) & DBCSR_ABORT("DBCSR and CSR matrix must have same type") IF (.NOT. csr_mat%has_mapping) & DBCSR_ABORT("CSR_mat must contain mapping to DBCSR format") ! Desymmetrize to assert that DBCSR matrix has sparsity pattern consistent with CSR matrix IF (dbcsr_has_symmetry(dbcsr_mat)) THEN CALL dbcsr_desymmetrize_deep(dbcsr_mat, dbcsr_mat_nosym, untransposed_data=.TRUE.) ELSE dbcsr_mat_nosym = dbcsr_mat END IF CALL csr_assert_consistency_with_dbcsr(csr_mat, dbcsr_mat_nosym) IF (dbcsr_has_symmetry(dbcsr_mat)) CALL dbcsr_release(dbcsr_mat_nosym) ! 1) CSR -> BRD CALL convert_csr_to_brd(csr_mat%dbcsr_mapping%brd_mat, csr_mat) ! 2) BRD -> DBCSR CALL dbcsr_complete_redistribute(csr_mat%dbcsr_mapping%brd_mat, dbcsr_mat) CALL timestop(handle) END SUBROUTINE convert_csr_to_dbcsr SUBROUTINE dbcsr_to_csr_filter(dbcsr_mat, csr_sparsity, eps) !! Apply filtering threshold eps to DBCSR blocks in order to improve !! CSR sparsity (currently only used for testing purposes) TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(dbcsr_type), INTENT(OUT) :: csr_sparsity REAL(kind=real_8), INTENT(IN) :: eps INTEGER :: blkcol, blkrow, col_blk_size, data_type, & row_blk_size LOGICAL :: tr REAL(kind=real_8), ALLOCATABLE, DIMENSION(:) :: block_abs, csr_sparsity_blk TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter !REAL(kind=real_8), DIMENSION(:), POINTER :: block CALL dbcsr_create(csr_sparsity, & template=dbcsr_mat, & name="CSR sparsity", & data_type=dbcsr_type_real_8) CALL dbcsr_copy(csr_sparsity, dbcsr_mat) CALL dbcsr_set(csr_sparsity, 1.0_dp) IF (eps .GT. 0.0_dp) THEN data_type = dbcsr_get_data_type(dbcsr_mat) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, data_type) CALL dbcsr_iterator_start(iter, dbcsr_mat, read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blkrow, blkcol, block, transposed=tr, & row_size=row_blk_size, col_size=col_blk_size) ALLOCATE (block_abs(row_blk_size*col_blk_size)) ALLOCATE (csr_sparsity_blk(row_blk_size*col_blk_size)) SELECT CASE (data_type) CASE (dbcsr_type_real_4) block_abs(:) = REAL(ABS(block%d%r_sp(:)), KIND=real_8) CASE (dbcsr_type_real_8) block_abs(:) = REAL(ABS(block%d%r_dp(:)), KIND=real_8) CASE (dbcsr_type_complex_4) block_abs(:) = REAL(ABS(block%d%c_sp(:)), KIND=real_8) CASE (dbcsr_type_complex_8) block_abs(:) = REAL(ABS(block%d%c_dp(:)), KIND=real_8) END SELECT csr_sparsity_blk = 1.0_dp WHERE (block_abs .LT. eps) csr_sparsity_blk = 0.0_dp CALL dbcsr_put_block(csr_sparsity, blkrow, blkcol, csr_sparsity_blk, transposed=tr) DEALLOCATE (csr_sparsity_blk, block_abs) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) END IF END SUBROUTINE dbcsr_to_csr_filter SUBROUTINE csr_write(csr_mat, unit_nr, upper_triangle, threshold, binary) !! Write a CSR matrix to file TYPE(csr_type), INTENT(IN) :: csr_mat INTEGER, INTENT(IN) :: unit_nr !! unit number to which output is written LOGICAL, INTENT(IN), OPTIONAL :: upper_triangle !! If true (default: false), write only upper triangular part of matrix REAL(KIND=real_8), INTENT(IN), OPTIONAL :: threshold !! threshold on the absolute value of the elements to be printed LOGICAL, INTENT(IN), OPTIONAL :: binary CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_write' CHARACTER(LEN=default_string_length) :: data_format COMPLEX(KIND=real_4), ALLOCATABLE, DIMENSION(:) :: nzval_to_master_c_sp COMPLEX(KIND=real_8), ALLOCATABLE, DIMENSION(:) :: nzval_to_master_c_dp INTEGER :: handle, i, ii, k, l, m, mynode, & numnodes, rowind, tag1, tag2, tag3 INTEGER, ALLOCATABLE, DIMENSION(:) :: colind_to_master, nzerow_to_master, & sizes_numrowlocal, sizes_nzelocal LOGICAL :: bin, ut REAL(KIND=real_4), ALLOCATABLE, DIMENSION(:) :: nzval_to_master_r_sp REAL(KIND=real_8) :: thld REAL(KIND=real_8), ALLOCATABLE, DIMENSION(:) :: nzval_to_master_r_dp CALL timeset(routineN, handle) IF (PRESENT(upper_triangle)) THEN ut = upper_triangle ELSE ut = .FALSE. END IF IF (PRESENT(threshold)) THEN thld = threshold ELSE thld = 0.0_dp END IF IF (PRESENT(binary)) THEN bin = binary ELSE bin = .FALSE. END IF IF (.NOT. csr_mat%valid) & DBCSR_ABORT("can not write invalid CSR matrix") tag1 = 0 tag2 = 1 tag3 = 2 CALL mp_environ(numnodes, mynode, csr_mat%mp_group) ! gather sizes (number of local non-zero elements and number of local rows) ALLOCATE (sizes_nzelocal(numnodes)) ALLOCATE (sizes_numrowlocal(numnodes)) CALL mp_gather(csr_mat%nze_local, sizes_nzelocal, 0, csr_mat%mp_group) CALL mp_gather(csr_mat%nrows_local, sizes_numrowlocal, 0, csr_mat%mp_group) ! for each node, send matrix data to node 0 (master) and write data DO i = 0, numnodes - 1 ii = i IF (mynode .EQ. 0) THEN ! allocations for receiving data from node i ALLOCATE (colind_to_master(sizes_nzelocal(ii + 1))) ALLOCATE (nzerow_to_master(sizes_numrowlocal(ii + 1))) SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) data_format = "(2(I8),E23.6E2)" ALLOCATE (nzval_to_master_r_sp(sizes_nzelocal(ii + 1))) CASE (dbcsr_type_real_8) data_format = "(2(I8),E23.14E3)" ALLOCATE (nzval_to_master_r_dp(sizes_nzelocal(ii + 1))) CASE (dbcsr_type_complex_4) data_format = "(2(I8),2(E23.6E2))" ALLOCATE (nzval_to_master_c_sp(sizes_nzelocal(ii + 1))) CASE (dbcsr_type_complex_8) data_format = "(2(I8),2(E23.14E3))" ALLOCATE (nzval_to_master_c_dp(sizes_nzelocal(ii + 1))) END SELECT END IF IF (mynode .EQ. 0) THEN ! receive at node 0 IF (ii .EQ. 0) THEN ! data from node 0, no need for mpi routines colind_to_master(:) = csr_mat%colind_local(:) nzerow_to_master(:) = csr_mat%nzerow_local(:) SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) nzval_to_master_r_sp(:) = csr_mat%nzval_local%r_sp(:) CASE (dbcsr_type_real_8) nzval_to_master_r_dp(:) = csr_mat%nzval_local%r_dp(:) CASE (dbcsr_type_complex_4) nzval_to_master_c_sp(:) = csr_mat%nzval_local%c_sp(:) CASE (dbcsr_type_complex_8) nzval_to_master_c_dp(:) = csr_mat%nzval_local%c_dp(:) END SELECT ELSE ! receive data from nodes with rank > 0 CALL mp_recv(colind_to_master, ii, tag1, csr_mat%mp_group) CALL mp_recv(nzerow_to_master, ii, tag2, csr_mat%mp_group) SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) CALL mp_recv(nzval_to_master_r_sp, ii, tag3, csr_mat%mp_group) CASE (dbcsr_type_real_8) CALL mp_recv(nzval_to_master_r_dp, ii, tag3, csr_mat%mp_group) CASE (dbcsr_type_complex_4) CALL mp_recv(nzval_to_master_c_sp, ii, tag3, csr_mat%mp_group) CASE (dbcsr_type_complex_8) CALL mp_recv(nzval_to_master_c_dp, ii, tag3, csr_mat%mp_group) END SELECT END IF END IF IF ((mynode .EQ. ii) .AND. (ii .NE. 0)) THEN ! send from nodes with rank > 0 CALL mp_send(csr_mat%colind_local, 0, tag1, csr_mat%mp_group) CALL mp_send(csr_mat%nzerow_local, 0, tag2, csr_mat%mp_group) SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) CALL mp_send(csr_mat%nzval_local%r_sp, 0, tag3, csr_mat%mp_group) CASE (dbcsr_type_real_8) CALL mp_send(csr_mat%nzval_local%r_dp, 0, tag3, csr_mat%mp_group) CASE (dbcsr_type_complex_4) CALL mp_send(csr_mat%nzval_local%c_sp, 0, tag3, csr_mat%mp_group) CASE (dbcsr_type_complex_8) CALL mp_send(csr_mat%nzval_local%c_dp, 0, tag3, csr_mat%mp_group) END SELECT END IF IF (mynode .EQ. 0) THEN ! write data received at node 0 !WRITE(unit_nr,"(A27)") "#row ind, col ind, value" m = 0 DO k = 1, sizes_numrowlocal(ii + 1) rowind = k + SUM(sizes_numrowlocal(1:ii)) ! row index: local to global DO l = 1, nzerow_to_master(k) m = m + 1 IF ((.NOT. ut) .OR. (rowind .LE. colind_to_master(m))) THEN SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) IF (ABS(nzval_to_master_r_sp(m)) .GE. thld) THEN IF (bin) THEN WRITE (unit_nr) rowind, colind_to_master(m), nzval_to_master_r_sp(m) ELSE WRITE (unit_nr, data_format) rowind, colind_to_master(m), & nzval_to_master_r_sp(m) END IF END IF CASE (dbcsr_type_real_8) IF (ABS(nzval_to_master_r_dp(m)) .GE. thld) THEN IF (bin) THEN WRITE (unit_nr) rowind, colind_to_master(m), nzval_to_master_r_dp(m) ELSE WRITE (unit_nr, data_format) rowind, colind_to_master(m), & nzval_to_master_r_dp(m) END IF END IF CASE (dbcsr_type_complex_4) IF (ABS(nzval_to_master_c_sp(m)) .GE. thld) THEN IF (bin) THEN WRITE (unit_nr) rowind, colind_to_master(m), nzval_to_master_c_sp(m) ELSE WRITE (unit_nr, data_format) rowind, colind_to_master(m), & nzval_to_master_c_sp(m) END IF END IF CASE (dbcsr_type_complex_8) IF (ABS(nzval_to_master_c_dp(m)) .GE. thld) THEN IF (bin) THEN WRITE (unit_nr) rowind, colind_to_master(m), nzval_to_master_c_dp(m) ELSE WRITE (unit_nr, data_format) rowind, colind_to_master(m), & nzval_to_master_c_dp(m) END IF END IF END SELECT END IF END DO END DO DEALLOCATE (colind_to_master) DEALLOCATE (nzerow_to_master) SELECT CASE (csr_mat%nzval_local%data_type) CASE (dbcsr_type_real_4) DEALLOCATE (nzval_to_master_r_sp) CASE (dbcsr_type_real_8) DEALLOCATE (nzval_to_master_r_dp) CASE (dbcsr_type_complex_4) DEALLOCATE (nzval_to_master_c_sp) CASE (dbcsr_type_complex_8) DEALLOCATE (nzval_to_master_c_dp) END SELECT END IF END DO CALL timestop(handle) END SUBROUTINE csr_write SUBROUTINE csr_print_sparsity(csr_mat, unit_nr) !! Print CSR sparsity TYPE(csr_type), INTENT(IN) :: csr_mat INTEGER, INTENT(IN) :: unit_nr CHARACTER(LEN=*), PARAMETER :: routineN = 'csr_print_sparsity' INTEGER :: handle, mynode, numnodes INTEGER(KIND=int_8) :: dbcsr_nze_total REAL(KIND=real_8) :: dbcsr_nze_percentage, nze_percentage CALL timeset(routineN, handle) IF (.NOT. csr_mat%valid) & DBCSR_ABORT("CSR matrix must be created first") nze_percentage = 100.0_dp*(REAL(csr_mat%nze_total, KIND=real_8) & /REAL(csr_mat%nrows_total, KIND=real_8)) & /REAL(csr_mat%ncols_total, KIND=real_8) IF (csr_mat%has_mapping) THEN dbcsr_nze_total = dbcsr_get_nze(csr_mat%dbcsr_mapping%brd_mat) CALL mp_sum(dbcsr_nze_total, csr_mat%mp_group) dbcsr_nze_percentage = 100.0_dp*(REAL(dbcsr_nze_total, KIND=real_8) & /REAL(csr_mat%nrows_total, KIND=real_8)) & /REAL(csr_mat%ncols_total, KIND=real_8) END IF CALL mp_environ(numnodes, mynode, csr_mat%mp_group) IF (mynode .EQ. 0) THEN WRITE (unit_nr, "(T15,A,T68,I13)") "Number of CSR non-zero elements:", csr_mat%nze_total WRITE (unit_nr, "(T15,A,T75,F6.2)") "Percentage CSR non-zero elements:", nze_percentage !IF(csr_mat%has_mapping) THEN ! WRITE(unit_nr,"(T15,A,T75,F6.2/)") "Percentage DBCSR non-zero elements:", dbcsr_nze_percentage !ENDIF END IF CALL timestop(handle) END SUBROUTINE csr_print_sparsity SUBROUTINE dbcsr_create_brd(dbcsr_mat, brd_mat, equal_dist, floor_dist, numnodes) !! Converts a DBCSR matrix to a block row distributed matrix. TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat !! DBCSR matrix to be converted TYPE(dbcsr_type), INTENT(OUT) :: brd_mat !! converted matrix LOGICAL, INTENT(IN) :: equal_dist, floor_dist !! see documentation of csr_create_from_dbcsr !! see documentation of csr_create_from_dbcsr INTEGER, INTENT(IN) :: numnodes !! number of nodes to use for block row distribution CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_create_brd' CHARACTER :: matrix_type CHARACTER(LEN=default_string_length) :: matrix_name INTEGER :: cs, data_type, end_ind, handle, i, k, l, m, mynode, nblkcols_total, & nblkrows_total, nfullrows_local, nfullrows_total, node_size, numnodes_total, row_index, & split_row, start_ind INTEGER, ALLOCATABLE, DIMENSION(:) :: rdist_tmp, row_blk_size_new_tmp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: pgrid INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cdist, col_blk_size, rdist, & row_blk_size, row_blk_size_new REAL(KIND=real_8) :: chunk_size TYPE(dbcsr_distribution_obj) :: dist_current, dist_new TYPE(dbcsr_mp_obj) :: mp_obj_current, mp_obj_new TYPE(mp_comm_type) :: mp_group CALL timeset(routineN, handle) NULLIFY (row_blk_size, rdist, row_blk_size_new) CALL dbcsr_get_info(dbcsr_mat, & nblkrows_total=nblkrows_total, & nblkcols_total=nblkcols_total, & nfullrows_total=nfullrows_total, & row_blk_size=row_blk_size, & col_blk_size=col_blk_size, & matrix_type=matrix_type, & data_type=data_type) matrix_name = dbcsr_name(dbcsr_mat) ALLOCATE (cdist(nblkcols_total)) cdist = 0 dist_current = dbcsr_distribution(dbcsr_mat) mp_obj_current = dbcsr_distribution_mp(dist_current) mp_group = dbcsr_mp_group(mp_obj_current) mynode = dbcsr_mp_mynode(mp_obj_current) numnodes_total = dbcsr_mp_numnodes(mp_obj_current) ALLOCATE (pgrid(numnodes_total, 1)) IF (equal_dist) THEN ! Equally distribute rows over processors -> cut blocks ! Calculate the number of rows a processor can hold IF (floor_dist) THEN nfullrows_local = FLOOR(REAL(nfullrows_total, KIND=dp)/numnodes) ELSE nfullrows_local = CEILING(REAL(nfullrows_total, KIND=dp)/numnodes) END IF ! allocate maximum amount of memory possibly needed ALLOCATE (rdist_tmp(nblkrows_total + numnodes - 1)) ! row distribution ALLOCATE (row_blk_size_new_tmp(nblkrows_total + numnodes - 1)) ! new sizes of block rows k = 0 ! counter for block rows m = 0 ! node counter node_size = nfullrows_local ! space available on current node in number of rows IF (node_size .GT. 0) THEN DO l = 1, nblkrows_total split_row = row_blk_size(l) ! size of current block row (number of rows) DO WHILE (split_row .GE. node_size) ! cut block row and send it to two nodes k = k + 1 m = m + 1 row_blk_size_new_tmp(k) = node_size ! size of first part of block row rdist_tmp(k) = m - 1 ! send first part to node m split_row = split_row - node_size ! size of remaining part of block rows node_size = nfullrows_local ! space available on next node IF (floor_dist .AND. (m .EQ. numnodes - 1)) THEN ! send all remaining rows to last node node_size = nfullrows_total - (numnodes - 1)*node_size END IF END DO IF (split_row .GT. 0) THEN ! enough space left on next node for remaining rows k = k + 1 row_blk_size_new_tmp(k) = split_row ! size of remaining part of block row rdist_tmp(k) = m ! send to next node node_size = node_size - split_row ! remaining space on next node END IF END DO ELSE ! send everything to last node if node_size = 0 rdist_tmp(1:nblkrows_total) = numnodes - 1 row_blk_size_new_tmp(1:nblkrows_total) = row_blk_size ! row blocks unchanged k = nblkrows_total END IF ! Copy data to correctly allocated variables ALLOCATE (row_blk_size_new(k)) row_blk_size_new = row_blk_size_new_tmp(1:k) ALLOCATE (rdist(k)) rdist = rdist_tmp(1:k) ELSE ! Leave block rows intact (do not cut) ALLOCATE (rdist(nblkrows_total)) rdist = 0 IF (numnodes .GT. nblkrows_total) THEN rdist = (/(i, i=0, nblkrows_total - 1)/) ELSE chunk_size = REAL(nblkrows_total, KIND=dp)/numnodes row_index = 0 start_ind = 1 DO i = 0, numnodes - 1 cs = NINT(i*chunk_size) - NINT((i - 1)*chunk_size) end_ind = MIN(start_ind - 1 + cs, nblkrows_total) rdist(start_ind:end_ind) = row_index start_ind = end_ind + 1 row_index = row_index + 1 END DO END IF row_blk_size_new => row_blk_size END IF pgrid(:, :) = RESHAPE((/(i, i=0, numnodes_total - 1)/), (/numnodes_total, 1/)) CALL dbcsr_mp_new(mp_obj_new, mp_group, pgrid, mynode, numnodes=numnodes_total) CALL dbcsr_distribution_new(dist_new, mp_obj_new, rdist, cdist, reuse_arrays=.TRUE.) CALL dbcsr_create(brd_mat, TRIM(matrix_name)//" row-block distributed", & dist_new, matrix_type, row_blk_size_new, col_blk_size, data_type=data_type) CALL dbcsr_complete_redistribute(dbcsr_mat, brd_mat) DEALLOCATE (pgrid) IF (equal_dist) DEALLOCATE (row_blk_size_new) CALL dbcsr_distribution_release(dist_new) CALL dbcsr_mp_release(mp_obj_new) CALL timestop(handle) END SUBROUTINE dbcsr_create_brd END MODULE dbcsr_csr_conversions dbcsr-2.8.0/src/ops/dbcsr_io.F000066400000000000000000001504151472627742600161300ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_io !! DBCSR input/output USE dbcsr_array_types, ONLY: array_data USE dbcsr_data_methods, ONLY: dbcsr_data_clear_pointer, & dbcsr_data_get_size_referenced, & dbcsr_data_init, & dbcsr_data_new, & dbcsr_get_data USE dbcsr_dist_methods, ONLY: dbcsr_distribution_mp USE dbcsr_kinds, ONLY: default_string_length, & dp, & real_4, & real_4_size, & real_8, & real_8_size, & sp USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_methods, ONLY: & dbcsr_data_area, dbcsr_distribution, dbcsr_get_data_size, dbcsr_get_data_type, & dbcsr_get_matrix_type, dbcsr_get_num_blocks, dbcsr_name, dbcsr_nblkcols_total, & dbcsr_nblkrows_total, dbcsr_valid_index USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, & dbcsr_mp_pgrid USE dbcsr_mp_operations, ONLY: dbcsr_mp_type_from_anytype USE dbcsr_mpiwrap, ONLY: & file_amode_create, file_amode_rdonly, file_amode_wronly, file_offset, mp_allgather, & mp_environ, mp_file_close, mp_file_get_size, mp_file_open, mp_file_read_at_all, & mp_file_write_at, mp_file_write_at_all, mp_sum, mp_type_descriptor_type, mp_type_size, & mpi_character_size, mpi_integer_size, mp_comm_type, mp_file_type USE dbcsr_transformations, ONLY: dbcsr_datablock_redistribute USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_distribution_obj, & dbcsr_mp_obj, & dbcsr_type, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_create #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_io' ! Main PUBLIC :: dbcsr_print PUBLIC :: dbcsr_print_block_sum ! Low-level printing ! PUBLIC :: dbcsr_printmat, dbcsr_print2dmat ! Utility printing PUBLIC :: dbcsr_binary_write PUBLIC :: dbcsr_binary_read LOGICAL, PARAMETER :: bcsr_debug = .TRUE. LOGICAL, PARAMETER :: bcsr_info = .FALSE. LOGICAL, PARAMETER :: bcsr_verbose = .FALSE. INTERFACE dbcsr_printmat MODULE PROCEDURE printmat_s, printmat_d, printmat_c, printmat_z END INTERFACE CONTAINS SUBROUTINE dbcsr_print(matrix, nodata, matlab_format, variable_name, unit_nr) !! Prints a BCSR matrix (block-style, not full) TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix LOGICAL, INTENT(IN), OPTIONAL :: nodata, matlab_format !! don't print actual data CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: variable_name INTEGER, INTENT(IN), OPTIONAL :: unit_nr CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_print', routineP = moduleN//':'//routineN COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp INTEGER :: ablk_p, bc, blk, blk_p, br, ebr, fblk, & handle, ibr, iunit, lblk, m, mn, n, & sblk INTEGER, DIMENSION(:), POINTER :: col_blk_offset, col_blk_size, & local_cols, local_rows, & row_blk_offset, row_blk_size LOGICAL :: my_matlab_format, tr, yesprint REAL(KIND=dp) :: blk_cs REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_WARN("Can not print invalid matrix.") iunit = default_output_unit IF (PRESENT(unit_nr)) iunit = unit_nr my_matlab_format = .FALSE. IF (PRESENT(matlab_format)) my_matlab_format = matlab_format yesprint = .TRUE. IF (PRESENT(nodata)) yesprint = .NOT. nodata WRITE (iunit, *) routineP//' Contents of matrix named ', matrix%name WRITE (iunit, *) routineP//' Flags ', matrix%symmetry, & matrix%negate_real, matrix%negate_imaginary, "type", & dbcsr_get_data_type(matrix), "serial", matrix%serial_number WRITE (iunit, '(1X,A,3(1X,I9,1X,A))') routineP, matrix%nblks, "blocks", & matrix%nze, "nzes,", dbcsr_get_data_size(matrix), "data els", & dbcsr_data_get_size_referenced(matrix%data_area), "used" WRITE (iunit, '(1X,A,I5,A,I5)') routineP//" Full size", & matrix%nfullrows_total, "x", matrix%nfullcols_total WRITE (iunit, '(1X,A,I5,A,I5)') routineP//" Blocked size", & matrix%nblkrows_total, "x", matrix%nblkcols_total SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(matrix%data_area, r_dp) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(matrix%data_area, r_sp) CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(matrix%data_area, c_dp) CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(matrix%data_area, c_sp) END SELECT row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) row_blk_offset => array_data(matrix%row_blk_offset) col_blk_offset => array_data(matrix%col_blk_offset) IF (matrix%nblks .GT. 0) THEN IF (matrix%list_indexing) THEN IF (SIZE(matrix%coo_l) .NE. 3*matrix%nblks) & DBCSR_ABORT("Wrong list") ebr = 1 sblk = 3 ELSE ebr = matrix%nblkrows_total sblk = 1 END IF DO ibr = 1, ebr IF (matrix%list_indexing) THEN fblk = 1 lblk = SIZE(matrix%coo_l) ELSE br = ibr fblk = matrix%row_p(br) + 1 lblk = matrix%row_p(br + 1) m = row_blk_size(br) END IF DO blk = fblk, lblk, sblk IF (matrix%list_indexing) THEN br = matrix%coo_l(blk) bc = matrix%coo_l(blk + 1) IF (matrix%local_indexing) THEN local_rows => array_data(matrix%local_rows) local_cols => array_data(matrix%local_cols) br = local_rows(br) bc = local_cols(bc) END IF m = row_blk_size(br) ablk_p = matrix%coo_l(blk + 2) ELSE bc = matrix%col_i(blk) ablk_p = matrix%blk_p(blk) END IF n = col_blk_size(bc) mn = m*n blk_p = ABS(ablk_p) tr = ablk_p .LT. 0 block_exists: IF (blk_p .NE. 0) THEN IF (mn .GT. 0) THEN SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) blk_cs = REAL(DOT_PRODUCT(r_dp(blk_p:blk_p + mn - 1), & r_dp(blk_p:blk_p + mn - 1)), KIND=dp) !CALL & ! dbcsr_printmat(r_dp(blk_p:blk_p+mn-1),m,n, tr=tr) CASE (dbcsr_type_real_4) blk_cs = REAL(DOT_PRODUCT(r_sp(blk_p:blk_p + mn - 1), & r_sp(blk_p:blk_p + mn - 1)), KIND=dp) !CALL & ! dbcsr_printmat(r_sp(blk_p:blk_p+mn-1),m,n, tr=tr) CASE (dbcsr_type_complex_8) blk_cs = REAL(DOT_PRODUCT(c_dp(blk_p:blk_p + mn - 1), & c_dp(blk_p:blk_p + mn - 1)), KIND=dp) !CALL & ! dbcsr_printmat(c_dp(blk_p:blk_p+mn-1),m,n, tr=tr) CASE (dbcsr_type_complex_4) blk_cs = REAL(DOT_PRODUCT(c_sp(blk_p:blk_p + mn - 1), & c_sp(blk_p:blk_p + mn - 1)), KIND=dp) !CALL & ! dbcsr_printmat(c_sp(blk_p:blk_p+mn-1),m,n, tr=tr) END SELECT ELSE blk_cs = 0.0_dp END IF !WRITE(iunit,*)routineP//' chksum for (',br,',',bc,') at',& ! blk_p,'l',mn,'= ', blk_cs,'size',m,n IF (.NOT. my_matlab_format) WRITE (iunit, '(A,I6,",",I6,A,I7,A,I6,I6,"=",I7,A,E12.3)') & !" Checksum for (",br,bc,") at ",blk_p," size ",m,n,mn,& " Checksum for (", br, bc, ") at ", ablk_p, " size ", m, n, mn, & " checksum=", blk_cs IF (yesprint .AND. blk_p .NE. 0) THEN IF (mn .GT. 0) THEN SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) !WRITE(iunit,'(10(1X,F7.2))')r_dp(blk_p:blk_p+mn-1) IF (my_matlab_format) THEN CALL dbcsr_printmat_matlab_d(r_dp(blk_p:blk_p + mn - 1), m, n, & row_blk_offset(br), col_blk_offset(bc), iunit, tr=tr, & variable_name=variable_name) ELSE CALL dbcsr_printmat(r_dp(blk_p:blk_p + mn - 1), m, n, iunit=iunit, tr=tr) END IF CASE (dbcsr_type_real_4) IF (my_matlab_format) THEN CALL dbcsr_printmat_matlab_s(r_sp(blk_p:blk_p + mn - 1), m, n, & row_blk_offset(br), col_blk_offset(bc), iunit, tr=tr, & variable_name=variable_name) ELSE CALL dbcsr_printmat(r_sp(blk_p:blk_p + mn - 1), m, n, iunit=iunit, tr=tr) END IF CASE (dbcsr_type_complex_8) IF (my_matlab_format) THEN CALL dbcsr_printmat_matlab_z(c_dp(blk_p:blk_p + mn - 1), m, n, & row_blk_offset(br), col_blk_offset(bc), iunit, tr=tr, & variable_name=variable_name) ELSE CALL dbcsr_printmat(c_dp(blk_p:blk_p + mn - 1), m, n, iunit=iunit, tr=tr) END IF CASE (dbcsr_type_complex_4) IF (my_matlab_format) THEN CALL dbcsr_printmat_matlab_c(c_sp(blk_p:blk_p + mn - 1), m, n, & row_blk_offset(br), col_blk_offset(bc), iunit, tr=tr, & variable_name=variable_name) ELSE CALL dbcsr_printmat(c_sp(blk_p:blk_p + mn - 1), m, n, iunit=iunit, tr=tr) END IF END SELECT END IF END IF END IF block_exists END DO END DO END IF CALL timestop(handle) END SUBROUTINE dbcsr_print SUBROUTINE dbcsr_printmat_matlab_d(matrix, rows, cols, r_offset, c_offset, iunit, tr, variable_name) !! Prints the elements of a matrix. REAL(KIND=real_8), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, r_offset, c_offset, iunit !! the logical (possibly detransposed) matrix size, not the stored size !! the logical (possibly detransposed) matrix size, not the stored size LOGICAL, INTENT(IN), OPTIONAL :: tr !! specifies whether the elements are stored transposed CHARACTER(len=*), INTENT(in), OPTIONAL :: variable_name INTEGER :: c, c_off, m, n, r, r_off LOGICAL :: t ! --------------------------------------------------------------------------- m = rows n = cols r_off = r_offset c_off = c_offset t = .FALSE. IF (PRESENT(tr)) THEN IF (tr) THEN t = .TRUE. m = cols n = rows r_off = c_offset c_off = r_offset END IF END IF DO c = 1, cols DO r = 1, rows IF (.NOT. t) THEN IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') & variable_name//'(', r + r_offset - 1, ',', c + c_offset - 1, ')=', matrix(r + (c - 1)*rows), ';' ELSE WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') 'a(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', matrix(r + (c - 1)*rows), ';' END IF ELSE IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') & variable_name//'(', r + r_offset - 1, ',', c + c_offset - 1, ')=', matrix((r - 1)*cols + c), ';' ELSE WRITE (iunit, '(A,I4,A,I4,A,E23.16,A)') 'a(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', matrix((r - 1)*cols + c), ';' END IF END IF END DO END DO END SUBROUTINE dbcsr_printmat_matlab_d SUBROUTINE dbcsr_printmat_matlab_s(matrix, rows, cols, r_offset, c_offset, iunit, tr, variable_name) REAL(KIND=real_4), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, r_offset, c_offset, iunit LOGICAL, INTENT(IN), OPTIONAL :: tr CHARACTER(len=*), INTENT(in), OPTIONAL :: variable_name INTEGER :: c, c_off, m, n, r, r_off LOGICAL :: t ! --------------------------------------------------------------------------- m = rows n = cols r_off = r_offset c_off = c_offset t = .FALSE. IF (PRESENT(tr)) THEN IF (tr) THEN t = .TRUE. m = cols n = rows r_off = c_offset c_off = r_offset END IF END IF DO c = 1, cols DO r = 1, rows IF (.NOT. t) THEN IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') & variable_name//'(', r + r_offset - 1, ',', c + c_offset - 1, ')=', matrix(r + (c - 1)*rows), ';' ELSE WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') 'a(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', matrix(r + (c - 1)*rows), ';' END IF ELSE IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') & variable_name//'(', r + r_offset - 1, ',', c + c_offset - 1, ')=', matrix((r - 1)*cols + c), ';' ELSE WRITE (iunit, '(A,I4,A,I4,A,E15.7,A)') 'a(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', matrix((r - 1)*cols + c), ';' END IF END IF END DO END DO END SUBROUTINE dbcsr_printmat_matlab_s SUBROUTINE dbcsr_printmat_matlab_z(matrix, rows, cols, r_offset, c_offset, iunit, tr, variable_name) COMPLEX(KIND=real_8), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, r_offset, c_offset, iunit LOGICAL, INTENT(IN), OPTIONAL :: tr CHARACTER(len=*), INTENT(in), OPTIONAL :: variable_name INTEGER :: c, c_off, m, n, r, r_off LOGICAL :: t ! --------------------------------------------------------------------------- m = rows n = cols r_off = r_offset c_off = c_offset t = .FALSE. IF (PRESENT(tr)) THEN IF (tr) THEN t = .TRUE. m = cols n = rows r_off = c_offset c_off = r_offset END IF END IF DO c = 1, cols DO r = 1, rows IF (.NOT. t) THEN IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I3,A,I3,A,E23.16,A,E23.16,A)') variable_name//'(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', & REAL(matrix(r + (c - 1)*rows)), '+', AIMAG(matrix(r + (c - 1)*rows)), 'i;' ELSE WRITE (iunit, '(A,I3,A,I3,A,E23.16,A,E23.16,A)') 'a(', r + r_offset - 1, ',', c + c_offset - 1, ')=', & REAL(matrix(r + (c - 1)*rows)), '+', AIMAG(matrix(r + (c - 1)*rows)), 'i;' END IF ELSE IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I3,A,I3,A,E23.16,A,E23.16,A)') variable_name//'(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', & REAL(matrix((r - 1)*cols + c)), '+', AIMAG(matrix((r - 1)*cols + c)), 'i;' ELSE WRITE (iunit, '(A,I3,A,I3,A,E23.16,A,E23.16,A)') 'a(', r + r_offset - 1, ',', c + c_offset - 1, ')=', & REAL(matrix((r - 1)*cols + c)), '+', AIMAG(matrix((r - 1)*cols + c)), 'i;' END IF END IF END DO END DO END SUBROUTINE dbcsr_printmat_matlab_z SUBROUTINE dbcsr_printmat_matlab_c(matrix, rows, cols, r_offset, c_offset, iunit, tr, variable_name) COMPLEX(KIND=real_4), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, r_offset, c_offset, iunit LOGICAL, INTENT(IN), OPTIONAL :: tr CHARACTER(len=*), INTENT(in), OPTIONAL :: variable_name INTEGER :: c, c_off, m, n, r, r_off LOGICAL :: t ! --------------------------------------------------------------------------- m = rows n = cols r_off = r_offset c_off = c_offset t = .FALSE. IF (PRESENT(tr)) THEN IF (tr) THEN t = .TRUE. m = cols n = rows r_off = c_offset c_off = r_offset END IF END IF DO c = 1, cols DO r = 1, rows IF (.NOT. t) THEN IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') variable_name//'(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', & REAL(matrix(r + (c - 1)*rows)), '+', AIMAG(matrix(r + (c - 1)*rows)), 'i;' ELSE WRITE (iunit, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'a(', r + r_offset - 1, ',', c + c_offset - 1, ')=', & REAL(matrix(r + (c - 1)*rows)), '+', AIMAG(matrix(r + (c - 1)*rows)), 'i;' END IF ELSE IF (PRESENT(variable_name)) THEN WRITE (iunit, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') variable_name//'(', r + r_offset - 1, ',', & c + c_offset - 1, ')=', & REAL(matrix((r - 1)*cols + c)), '+', AIMAG(matrix((r - 1)*cols + c)), 'i;' ELSE WRITE (iunit, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'a(', r + r_offset - 1, ',', c + c_offset - 1, ')=', & REAL(matrix((r - 1)*cols + c)), '+', AIMAG(matrix((r - 1)*cols + c)), 'i;' END IF END IF END DO END DO END SUBROUTINE dbcsr_printmat_matlab_c SUBROUTINE printmat_s(matrix, rows, cols, iunit, title, tr) !! Prints the elements of a matrix. REAL(KIND=real_4), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, iunit !! the logical (possibly detransposed) matrix size, not the stored size !! the logical (possibly detransposed) matrix size, not the stored size CHARACTER(*), INTENT(IN), OPTIONAL :: title LOGICAL, INTENT(IN), OPTIONAL :: tr !! specifies whether the elements are stored transposed CHARACTER(30) :: f INTEGER :: m, n, r LOGICAL :: t REAL(KIND=dp) :: bit_bucket ! --------------------------------------------------------------------------- m = rows n = cols t = .FALSE. IF (PRESENT(title)) WRITE (iunit, *) title IF (PRESENT(tr)) THEN IF (tr) THEN t = .TRUE. m = cols n = rows END IF END IF DO r = LBOUND(matrix, 1), UBOUND(matrix, 1) bit_bucket = matrix(r) END DO bit_bucket = 0.0_dp DO r = LBOUND(matrix, 1), UBOUND(matrix, 1) bit_bucket = bit_bucket + matrix(r) END DO IF (m .GT. 10000) m = 0 IF (n .GT. 10000) n = 0 IF (m*n .LT. 1 .OR. m*n .GT. SIZE(matrix)) RETURN WRITE (f, FMT="('(',I4,'(F9.4))')") cols DO r = 1, rows IF (.NOT. t) THEN WRITE (iunit, FMT=f) matrix(r:r + (cols - 1)*rows:rows) ELSE WRITE (iunit, FMT=f) matrix((r - 1)*cols + 1:r*cols) END IF END DO END SUBROUTINE printmat_s SUBROUTINE printmat_d(matrix, rows, cols, iunit, title, tr) REAL(KIND=real_8), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, iunit CHARACTER(*), INTENT(IN), OPTIONAL :: title LOGICAL, INTENT(IN), OPTIONAL :: tr IF (PRESENT(title)) THEN IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title, tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title) END IF ELSE IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, tr=tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit) END IF END IF END SUBROUTINE printmat_d SUBROUTINE printmat_c(matrix, rows, cols, iunit, title, tr) COMPLEX(KIND=real_4), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, iunit CHARACTER(*), INTENT(IN), OPTIONAL :: title LOGICAL, INTENT(IN), OPTIONAL :: tr IF (PRESENT(title)) THEN IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title, tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title) END IF ELSE IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, tr=tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit) END IF END IF END SUBROUTINE printmat_c SUBROUTINE printmat_z(matrix, rows, cols, iunit, title, tr) COMPLEX(KIND=real_8), DIMENSION(:), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: rows, cols, iunit CHARACTER(*), INTENT(IN), OPTIONAL :: title LOGICAL, INTENT(IN), OPTIONAL :: tr IF (PRESENT(title)) THEN IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title, tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, title) END IF ELSE IF (PRESENT(tr)) THEN CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit, tr=tr) ELSE CALL printmat_s(REAL(matrix, KIND=sp), rows, cols, iunit) END IF END IF END SUBROUTINE printmat_z SUBROUTINE dbcsr_binary_write(matrix, filepath) !! Writes a DBCSR matrix in a file !! file's header consists of 3 sub-headers: !! sub-header1 contains: !! 1 string: (of length version_len) the current version of this routine, !! 1 string: (of length default_string_length) matrix_name, !! 1 character: matrix_type, !! 4 integers: numnodes, data_type, nblkrows_total, nblkcols_total, !! 2 vectors: row_blk_size (length = nblkrows_total), !! col_blk_size (length = nblkcols_total), !! sub-header2 contains: !! 2 integers: nblks, data_area_size, !! sub-header3 contains: !! 3 vectors: row_p (length = nblkrows_total+1), !! col_i (length = nblks), !! blk_p (length = nblks); !! and the file's body contains the block data IMPLICIT NONE TYPE(dbcsr_type), INTENT(IN) :: matrix !! DBCSR matrix CHARACTER(len=*), INTENT(IN) :: filepath !! path to the file CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_binary_write' INTEGER :: nblkrows_total, nblkcols_total, & nblks, size_of_pgrid, & i, sendbuf, data_area_size, & data_type, type_size, & mynode, numnodes, & ginfo_size, linfo_size, handle INTEGER, DIMENSION(:), POINTER :: row_p, col_i, blk_p, & row_blk_size, col_blk_size INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(mp_type_descriptor_type) :: mp_type TYPE(dbcsr_mp_obj) :: mp_env TYPE(dbcsr_distribution_obj) :: distribution TYPE(dbcsr_data_obj) :: data_area COMPLEX(sp), DIMENSION(:), POINTER :: c_sp COMPLEX(dp), DIMENSION(:), POINTER :: c_dp REAL(sp), DIMENSION(:), POINTER :: r_sp REAL(dp), DIMENSION(:), POINTER :: r_dp CHARACTER :: matrix_type CHARACTER(LEN=80) :: matrix_name_v_1_0 CHARACTER(LEN=default_string_length) :: matrix_name TYPE(mp_comm_type) :: mp_group TYPE(mp_file_type) :: thefile INTEGER, PARAMETER :: version_len = 10 CHARACTER(LEN=version_len), PARAMETER :: version = "DBCSRv_1.0" INTEGER, ALLOCATABLE, DIMENSION(:) :: linfo_sizes, da_sizes INTEGER(kind=file_offset), ALLOCATABLE, DIMENSION(:) :: bdata_disps, bdata_offsets, & subh2_disps, subh2_offsets, & subh3_disps, subh3_offsets INTEGER(kind=file_offset), PARAMETER :: BOF = 0 INTEGER, PARAMETER :: char_count = version_len + default_string_length + 1 !version, matrix_name, matrix_type CALL timeset(routineN, handle) IF (default_string_length /= 80) & CALL dbcsr_warn(__LOCATION__, "Changing the default string length affects "// & "the format of the written matrix. Version needs to be adjusted") nblkrows_total = dbcsr_nblkrows_total(matrix) nblkcols_total = dbcsr_nblkcols_total(matrix) distribution = dbcsr_distribution(matrix) matrix_name = dbcsr_name(matrix) data_area = dbcsr_data_area(matrix) matrix_type = dbcsr_get_matrix_type(matrix) data_type = dbcsr_get_data_type(matrix) mp_env = dbcsr_distribution_mp(distribution) mp_group = dbcsr_mp_group(mp_env) nblks = dbcsr_get_num_blocks(matrix) row_p => matrix%row_p col_i => matrix%col_i blk_p => matrix%blk_p row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) pgrid => dbcsr_mp_pgrid(mp_env) size_of_pgrid = SIZE(pgrid) CALL mp_environ(numnodes, mynode, mp_group) ALLOCATE (linfo_sizes(numnodes), da_sizes(numnodes), & subh2_disps(numnodes), subh2_offsets(numnodes), & subh3_disps(numnodes), subh3_offsets(numnodes), & bdata_disps(numnodes), bdata_offsets(numnodes)) subh2_disps(:) = (/((i - 1)*2, i=1, numnodes)/) subh3_disps = BOF bdata_disps = BOF linfo_sizes = BOF subh2_offsets = BOF subh3_offsets = BOF bdata_offsets = BOF da_sizes = BOF ginfo_size = char_count + 4 + nblkrows_total + nblkcols_total linfo_size = 1 + nblkrows_total + 2*nblks sendbuf = linfo_size CALL mp_allgather(sendbuf, linfo_sizes, mp_group) CALL cumsum_l(INT(linfo_sizes, kind=file_offset), subh3_disps) subh3_disps(:) = CSHIFT(subh3_disps, shift=-1) + ginfo_size + 2*numnodes subh3_disps(1) = ginfo_size + 2*numnodes data_area_size = dbcsr_data_get_size_referenced(matrix%data_area) sendbuf = data_area_size CALL mp_allgather(sendbuf, da_sizes, mp_group) CALL cumsum_l(INT(da_sizes, kind=file_offset), bdata_disps) bdata_disps(:) = CSHIFT(bdata_disps, shift=-1) + SUM(INT(linfo_sizes, KIND=file_offset)) + & ginfo_size + numnodes*2 bdata_disps(1) = SUM(INT(linfo_sizes, KIND=file_offset)) + ginfo_size + numnodes*2 CALL mp_file_open(mp_group, thefile, filepath, file_amode_create + file_amode_wronly) IF (mynode .EQ. 0) THEN CALL mp_file_write_at(thefile, BOF, version) matrix_name_v_1_0 = matrix_name CALL mp_file_write_at(thefile, BOF + version_len*mpi_character_size, matrix_name_v_1_0) CALL mp_file_write_at(thefile, BOF + (version_len + default_string_length)*mpi_character_size, matrix_type) CALL mp_file_write_at(thefile, BOF + char_count*mpi_character_size, & (/size_of_pgrid, data_type, & nblkrows_total, nblkcols_total, & row_blk_size, col_blk_size/)) END IF ! write sub-header2 subh2_disps(:) = subh2_disps(:) + ginfo_size subh2_offsets(:) = BOF + (subh2_disps - char_count)*mpi_integer_size + & char_count*mpi_character_size CALL mp_file_write_at_all(thefile, subh2_offsets(mynode + 1), (/nblks, data_area_size/)) ! write sub-header3 subh3_offsets(:) = BOF + (subh3_disps - char_count)*mpi_integer_size + & char_count*mpi_character_size CALL mp_file_write_at_all(thefile, subh3_offsets(mynode + 1), (/row_p, col_i, blk_p/)) ! write block data mp_type = dbcsr_mp_type_from_anytype(data_area) CALL mp_type_size(mp_type, type_size) bdata_offsets(:) = BOF + (/((bdata_disps(i) - bdata_disps(1))*type_size, i=1, numnodes)/) + & (bdata_disps(1) - char_count)*mpi_integer_size + & char_count*mpi_character_size SELECT CASE (data_type) CASE (dbcsr_type_real_4) r_sp => data_area%d%r_sp CALL mp_file_write_at_all(thefile, bdata_offsets(mynode + 1), r_sp, msglen=data_area_size) CASE (dbcsr_type_real_8) r_dp => data_area%d%r_dp CALL mp_file_write_at_all(thefile, bdata_offsets(mynode + 1), r_dp, msglen=data_area_size) CASE (dbcsr_type_complex_4) c_sp => data_area%d%c_sp CALL mp_file_write_at_all(thefile, bdata_offsets(mynode + 1), c_sp, msglen=data_area_size) CASE (dbcsr_type_complex_8) c_dp => data_area%d%c_dp CALL mp_file_write_at_all(thefile, bdata_offsets(mynode + 1), c_dp, msglen=data_area_size) END SELECT CALL mp_file_close(thefile) DEALLOCATE (linfo_sizes, da_sizes) DEALLOCATE (subh2_disps, subh2_offsets, subh3_disps, subh3_offsets) DEALLOCATE (bdata_disps, bdata_offsets) CALL timestop(handle) CONTAINS SUBROUTINE cumsum_l(arr, cumsum) INTEGER(kind=file_offset), DIMENSION(:), & INTENT(IN) :: arr INTEGER(kind=file_offset), DIMENSION(SIZE(arr)), & INTENT(OUT) :: cumsum INTEGER :: i cumsum(1) = arr(1) DO i = 2, SIZE(arr) cumsum(i) = cumsum(i - 1) + arr(i) END DO END SUBROUTINE cumsum_l END SUBROUTINE dbcsr_binary_write SUBROUTINE dbcsr_binary_read(filepath, distribution, matrix_new) !! Reads a DBCSR matrix from a file IMPLICIT NONE CHARACTER(len=*), INTENT(IN) :: filepath !! path to the file TYPE(dbcsr_distribution_obj), INTENT(IN) :: distribution !! row and column distribution TYPE(dbcsr_type), INTENT(INOUT) :: matrix_new !! DBCSR matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_binary_read' INTEGER :: nblkrows_total, nblkcols_total, & nblks, darea_size, data_type, type_size, & globalinfo_size, & size_of_pgrid, & i, j, & nblocks, & share_size, order, cur_blks, & job_count, start_index, end_index, & localinfo_length, blockdata_length, & worker_id, group_list_size, handle, linfo_length CHARACTER :: matrix_type CHARACTER(LEN=default_string_length) :: matrix_name INTEGER, PARAMETER :: version_len = 10 CHARACTER(LEN=version_len) :: version CHARACTER(LEN=80) :: matrix_name_v_1_0 CHARACTER(LEN=version_len), PARAMETER :: version_v_1_0 = "DBCSRv_1.0" TYPE(mp_comm_type) :: group_id TYPE(mp_file_type) :: thefile INTEGER, DIMENSION(:), POINTER :: row_p, col_i, blk_p, & proc_nblks, proc_darea_sizes INTEGER, DIMENSION(4) :: values INTEGER, ALLOCATABLE, DIMENSION(:) :: linfo_lens, bdata_lens INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: ginfo_vec, linfo_vec, & rowp, coli, blkp INTEGER, ALLOCATABLE, DIMENSION(:, :), TARGET :: val_data INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_blk_size, col_blk_size TYPE(dbcsr_mp_obj) :: mp_env TYPE(dbcsr_data_obj) :: dblk REAL(sp) :: rsp_dummy(1) REAL(dp) :: rdp_dummy(1) COMPLEX(sp) :: csp_dummy(1) COMPLEX(dp) :: cdp_dummy(1) REAL(sp), ALLOCATABLE, DIMENSION(:), TARGET :: rsp REAL(dp), ALLOCATABLE, DIMENSION(:), TARGET :: rdp COMPLEX(sp), ALLOCATABLE, DIMENSION(:), TARGET :: csp COMPLEX(dp), ALLOCATABLE, DIMENSION(:), TARGET :: cdp INTEGER(kind=file_offset), ALLOCATABLE, DIMENSION(:) :: subh2_offsets, & subh3_disps, subh3_offsets, & bdata_disps, bdata_offsets INTEGER(kind=file_offset), PARAMETER :: BOF = 0 INTEGER(kind=file_offset) :: offset, subh2_start, subh3_start, bdata_start, file_size, & localinfo_offset, blockdata_offset, sum_nblks, subh3_length, data_area_size INTEGER, PARAMETER :: char_count = 1 + version_len + default_string_length CALL timeset(routineN, handle) mp_env = dbcsr_distribution_mp(distribution) group_id = dbcsr_mp_group(mp_env) CALL mp_environ(group_list_size, worker_id, group_id) CALL mp_file_open(group_id, thefile, filepath, file_amode_rdonly) ! read version, matrix name and matrix type CALL mp_file_read_at_all(thefile, BOF, version) IF (version /= version_v_1_0) & DBCSR_WARN("Trying to read an unknown version of the matrix data file. Good luck!") CALL mp_file_read_at_all(thefile, BOF + version_len*mpi_character_size, matrix_name_v_1_0) matrix_name = matrix_name_v_1_0 CALL mp_file_read_at_all(thefile, BOF + (version_len + default_string_length)*mpi_character_size, matrix_type) ! read 4 integer values form sub-header1 CALL mp_file_read_at_all(thefile, BOF + char_count*mpi_character_size, values) size_of_pgrid = values(1) data_type = values(2) nblkrows_total = values(3) nblkcols_total = values(4) ! read 2 vectors, row_blk_size and col_blk_size, from sub-header1 globalinfo_size = nblkrows_total + nblkcols_total ALLOCATE (ginfo_vec(globalinfo_size)) CALL mp_file_read_at_all(thefile, BOF + char_count*mpi_character_size + 4*mpi_integer_size, ginfo_vec) row_blk_size => ginfo_vec(1:nblkrows_total) col_blk_size => ginfo_vec(nblkrows_total + 1:globalinfo_size) ! compute the offsets where sub-header2 and sub-header3 start subh2_start = (4 + globalinfo_size)*mpi_integer_size + char_count*mpi_character_size subh3_start = subh2_start + 2*size_of_pgrid*mpi_integer_size ! compute the offsets in sub-header2 and read 2 integers nblocks, data_area_size ! number of data chunks from sub-header 2 and 3 to be read by every node rounded up ! to the next integer to make it even for all the nodes in the specified mpi group share_size = CEILING(REAL(size_of_pgrid, KIND=dp)/group_list_size) ALLOCATE (subh2_offsets(share_size)) subh2_offsets = BOF DO i = 1, share_size offset = subh2_start + mpi_integer_size*2*(worker_id + (i - 1)*group_list_size) IF (offset .GE. subh3_start) EXIT subh2_offsets(i) = offset END DO ALLOCATE (val_data(3, share_size)) val_data(:, :) = 0 DO i = 1, share_size CALL mp_file_read_at_all(thefile, subh2_offsets(i), values, msglen=2) nblocks = values(1) data_area_size = values(2) IF (subh2_offsets(i) .EQ. 0) EXIT val_data(1, i) = nblocks IF (data_area_size >= HUGE(val_data(2, i))) & DBCSR_ABORT("Data area too large, fix code.") val_data(2, i) = INT(data_area_size) val_data(3, i) = worker_id + (i - 1)*group_list_size + 1 ! order ! order = indices of an array of length size_of_pgrid to be accessed by the current node END DO nblks = SUM(val_data(1, :)) darea_size = SUM(val_data(2, :)) proc_nblks => val_data(1, :) ! to be passed to dbcsr_datablock_redistribute proc_darea_sizes => val_data(2, :) ! to be passed to dbcsr_datablock_redistribute ! compute the offsets in sub-header3 and read 3 vectors row_p, col_i, blk_p ! actual number of chunks to be read by the current node job_count = COUNT(val_data(3, :) .NE. 0) CALL mp_file_get_size(thefile, file_size) ALLOCATE (linfo_lens(size_of_pgrid)) ALLOCATE (subh3_disps(size_of_pgrid)) ALLOCATE (subh3_offsets(size_of_pgrid)) linfo_lens = 0; subh3_disps = 0 DO i = 1, size_of_pgrid DO j = 1, share_size order = val_data(3, j) IF (i .EQ. order) linfo_lens(order) = & 1 + nblkrows_total + 2*val_data(1, j) END DO END DO CALL mp_sum(linfo_lens, group_id) CALL cumsum_l(INT(linfo_lens, kind=file_offset), subh3_disps) subh3_disps(:) = CSHIFT(subh3_disps, shift=-1) subh3_disps(1) = BOF subh3_offsets(:) = subh3_start + subh3_disps*mpi_integer_size sum_nblks = INT(nblks, kind=file_offset) CALL mp_sum(sum_nblks, group_id) subh3_length = size_of_pgrid*INT(1 + nblkrows_total, KIND=file_offset) + 2*sum_nblks linfo_length = nblkrows_total + 1 + 2*MAXVAL(val_data(1, :)) ALLOCATE (linfo_vec(linfo_length)) ALLOCATE (rowp((nblkrows_total + 1)*job_count)) ALLOCATE (coli(nblks)) ALLOCATE (blkp(nblks)) DO i = 1, share_size order = val_data(3, i) cur_blks = val_data(1, i) IF (order .EQ. 0) THEN localinfo_offset = file_size localinfo_length = 0 ELSE localinfo_offset = subh3_offsets(order) localinfo_length = linfo_lens(order) END IF CALL mp_file_read_at_all(thefile, localinfo_offset, linfo_vec, msglen=localinfo_length) IF (localinfo_length .EQ. 0) EXIT rowp((i - 1)*(nblkrows_total + 1) + 1:i*(nblkrows_total + 1)) = linfo_vec(1:nblkrows_total + 1) start_index = SUM(val_data(1, 1:i - 1)) + 1 end_index = SUM(val_data(1, 1:i)) coli(start_index:end_index) = & linfo_vec(nblkrows_total + 2:cur_blks + nblkrows_total + 1) blkp(start_index:end_index) = & linfo_vec(cur_blks + nblkrows_total + 2:2*cur_blks + nblkrows_total + 1) END DO row_p => rowp col_i => coli blk_p => blkp ! compute the offsets and read block data ALLOCATE (bdata_lens(size_of_pgrid)) ALLOCATE (bdata_disps(size_of_pgrid)) ALLOCATE (bdata_offsets(size_of_pgrid)) bdata_lens = 0 DO i = 1, size_of_pgrid DO j = 1, share_size order = val_data(3, j) IF (i .EQ. order) bdata_lens(order) = val_data(2, j) END DO END DO CALL mp_sum(bdata_lens, group_id) CALL cumsum_l(INT(bdata_lens, kind=file_offset), bdata_disps) bdata_disps(:) = CSHIFT(bdata_disps, shift=-1) bdata_disps(1) = BOF bdata_start = subh3_start + subh3_length*mpi_integer_size SELECT CASE (data_type) CASE (dbcsr_type_real_4) type_size = real_4_size CASE (dbcsr_type_real_8) type_size = real_8_size CASE (dbcsr_type_complex_4) type_size = 2*real_4_size CASE (dbcsr_type_complex_8) type_size = 2*real_8_size END SELECT bdata_offsets(:) = bdata_start + bdata_disps*type_size SELECT CASE (data_type) CASE (dbcsr_type_real_4) ALLOCATE (rsp(darea_size)) DO i = 1, share_size order = val_data(3, i) ! use dummy one-sized data array as buffer in place of empty array ! when nothing is supposed to be read (order = 0) IF (order .EQ. 0) THEN blockdata_offset = file_size CALL mp_file_read_at_all(thefile, blockdata_offset, rsp_dummy) ELSE start_index = SUM(val_data(2, 1:i - 1)) + 1 end_index = SUM(val_data(2, 1:i)) blockdata_length = bdata_lens(order) blockdata_offset = bdata_offsets(order) CALL mp_file_read_at_all(thefile, blockdata_offset, rsp(start_index:end_index), & msglen=blockdata_length) END IF END DO CASE (dbcsr_type_real_8) ALLOCATE (rdp(darea_size)) DO i = 1, share_size order = val_data(3, i) IF (order .EQ. 0) THEN blockdata_offset = file_size CALL mp_file_read_at_all(thefile, blockdata_offset, rdp_dummy) ELSE start_index = SUM(val_data(2, 1:i - 1)) + 1 end_index = SUM(val_data(2, 1:i)) blockdata_length = bdata_lens(order) blockdata_offset = bdata_offsets(order) CALL mp_file_read_at_all(thefile, blockdata_offset, rdp(start_index:end_index), & msglen=blockdata_length) END IF END DO CASE (dbcsr_type_complex_4) ALLOCATE (csp(darea_size)) DO i = 1, share_size order = val_data(3, i) IF (order .EQ. 0) THEN blockdata_offset = file_size CALL mp_file_read_at_all(thefile, blockdata_offset, csp_dummy) ELSE start_index = SUM(val_data(2, 1:i - 1)) + 1 end_index = SUM(val_data(2, 1:i)) blockdata_length = bdata_lens(order) blockdata_offset = bdata_offsets(order) CALL mp_file_read_at_all(thefile, blockdata_offset, csp(start_index:end_index), & msglen=blockdata_length) END IF END DO CASE (dbcsr_type_complex_8) ALLOCATE (cdp(darea_size)) DO i = 1, share_size order = val_data(3, i) IF (order .EQ. 0) THEN blockdata_offset = file_size CALL mp_file_read_at_all(thefile, blockdata_offset, cdp_dummy) ELSE start_index = SUM(val_data(2, 1:i - 1)) + 1 end_index = SUM(val_data(2, 1:i)) blockdata_length = bdata_lens(order) blockdata_offset = bdata_offsets(order) CALL mp_file_read_at_all(thefile, blockdata_offset, cdp(start_index:end_index), & msglen=blockdata_length) END IF END DO END SELECT CALL dbcsr_data_init(dblk) CALL dbcsr_data_new(dblk, data_type) IF (ALLOCATED(rdp)) dblk%d%r_dp => rdp IF (ALLOCATED(rsp)) dblk%d%r_sp => rsp IF (ALLOCATED(cdp)) dblk%d%c_dp => cdp IF (ALLOCATED(csp)) dblk%d%c_sp => csp CALL mp_file_close(thefile) CALL dbcsr_create(matrix_new, matrix_name, distribution, matrix_type, & row_blk_size, col_blk_size, nze=darea_size, & data_type=data_type) CALL dbcsr_datablock_redistribute(dblk, row_p, col_i, blk_p, proc_nblks, proc_darea_sizes, matrix_new) DEALLOCATE (subh2_offsets, subh3_offsets, bdata_offsets) DEALLOCATE (subh3_disps, bdata_disps) DEALLOCATE (linfo_lens, bdata_lens) DEALLOCATE (val_data, ginfo_vec, linfo_vec) DEALLOCATE (rowp, coli, blkp) IF (ALLOCATED(rdp)) DEALLOCATE (rdp) IF (ALLOCATED(rsp)) DEALLOCATE (rsp) IF (ALLOCATED(cdp)) DEALLOCATE (cdp) IF (ALLOCATED(csp)) DEALLOCATE (csp) CALL dbcsr_data_clear_pointer(dblk) DEALLOCATE (dblk%d) CALL timestop(handle) CONTAINS SUBROUTINE cumsum_l(arr, cumsum) INTEGER(kind=file_offset), DIMENSION(:), & INTENT(IN) :: arr INTEGER(kind=file_offset), DIMENSION(SIZE(arr)), & INTENT(OUT) :: cumsum INTEGER :: i cumsum(1) = arr(1) DO i = 2, SIZE(arr) cumsum(i) = cumsum(i - 1) + arr(i) END DO END SUBROUTINE cumsum_l END SUBROUTINE dbcsr_binary_read SUBROUTINE dbcsr_print_block_sum(matrix, unit_nr) !! Prints the sum of the elements for each block TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix INTEGER, INTENT(IN), OPTIONAL :: unit_nr CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_print_block_sum' COMPLEX(KIND=real_4) :: blk_sum_c_sp COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: c_sp COMPLEX(KIND=real_8) :: blk_sum_c_dp COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: c_dp INTEGER :: bc, blk, blk_p, br, handle, iunit, m, & mn, n INTEGER, DIMENSION(:), POINTER :: col_blk_offset, col_blk_size, & row_blk_offset, row_blk_size REAL(KIND=real_4) :: blk_sum_r_sp REAL(KIND=real_4), DIMENSION(:), POINTER :: r_sp REAL(KIND=real_8) :: blk_sum_r_dp REAL(KIND=real_8), DIMENSION(:), POINTER :: r_dp ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_WARN("Can not print invalid matrix.") iunit = default_output_unit IF (PRESENT(unit_nr)) iunit = unit_nr IF (iunit > 0) THEN SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(matrix%data_area, r_dp) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(matrix%data_area, r_sp) CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(matrix%data_area, c_dp) CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(matrix%data_area, c_sp) END SELECT row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) row_blk_offset => array_data(matrix%row_blk_offset) col_blk_offset => array_data(matrix%col_blk_offset) IF (matrix%nblks .GT. 0) THEN DO br = 1, matrix%nblkrows_total m = row_blk_size(br) DO blk = matrix%row_p(br) + 1, matrix%row_p(br + 1) bc = matrix%col_i(blk) n = col_blk_size(bc) mn = m*n blk_p = ABS(matrix%blk_p(blk)) block_exists: IF (blk_p .NE. 0) THEN IF (mn .GT. 0) THEN SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) blk_sum_r_dp = SUM(r_dp(blk_p:blk_p + mn - 1)) WRITE (iunit, '(I6,I6,ES18.9)') & br, bc, blk_sum_r_dp CASE (dbcsr_type_real_4) blk_sum_r_sp = SUM(r_sp(blk_p:blk_p + mn - 1)) WRITE (iunit, '(I6,I6,ES18.9)') & br, bc, blk_sum_r_sp CASE (dbcsr_type_complex_8) blk_sum_c_dp = SUM(c_dp(blk_p:blk_p + mn - 1)) WRITE (iunit, '(I6,I6,ES18.9," I*",ES18.9)') & br, bc, REAL(blk_sum_c_dp), AIMAG(blk_sum_c_dp) CASE (dbcsr_type_complex_4) blk_sum_c_sp = SUM(c_sp(blk_p:blk_p + mn - 1)) WRITE (iunit, '(I6,I6,ES18.9," I*",ES18.9)') & br, bc, REAL(blk_sum_c_sp), AIMAG(blk_sum_c_sp) END SELECT ELSE blk_sum_r_dp = 0.0_dp WRITE (iunit, '(I6,I6,ES18.9)') & br, bc, blk_sum_r_dp END IF END IF block_exists END DO END DO END IF END IF ! unit > 0 CALL timestop(handle) END SUBROUTINE dbcsr_print_block_sum END MODULE dbcsr_io dbcsr-2.8.0/src/ops/dbcsr_operations.F000066400000000000000000004330131472627742600177020ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_operations !! Higher-level operations on DBCSR matrices. USE dbcsr_array_types, ONLY: array_data, & array_equality, & array_get USE dbcsr_blas_operations, ONLY: set_larnv_seed USE dbcsr_block_access, ONLY: dbcsr_get_block_p, & dbcsr_put_block, & dbcsr_remove_block, & dbcsr_reserve_blocks, & dbcsr_reserve_block2d USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, & dbcsr_block_partial_copy, & dbcsr_block_real_neg, & dbcsr_block_scale, & dbcsr_data_clear USE dbcsr_config, ONLY: default_resize_factor USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_get_size, & dbcsr_data_get_size_referenced, dbcsr_data_get_type, dbcsr_data_init, dbcsr_data_new, & dbcsr_data_release, dbcsr_data_set_pointer, dbcsr_get_data, dbcsr_scalar, & dbcsr_scalar_are_equal, dbcsr_scalar_fill_all, dbcsr_scalar_get_type, dbcsr_scalar_one, & dbcsr_scalar_zero, dbcsr_type_1d_to_2d, dbcsr_get_data_p_d, dbcsr_get_data_p_s, dbcsr_scalar_set_type USE dbcsr_data_operations, ONLY: dbcsr_data_convert, & dbcsr_data_copyall, & dbcsr_switch_data_area USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, & dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows, & dbcsr_distribution_mp, & dbcsr_distribution_row_dist, & dbcsr_distribution_get USE dbcsr_dist_operations, ONLY: checker_square_proc, & checker_tr, & dbcsr_find_column, & dbcsr_get_stored_coordinates, & dbcsr_get_stored_block_info USE dbcsr_index_operations, ONLY: dbcsr_index_checksum, & dbcsr_index_compact, & dbcsr_repoint_index USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_methods, ONLY: & dbcsr_col_block_offsets, dbcsr_distribution, dbcsr_get_data_size, dbcsr_get_data_type, & dbcsr_get_index_memory_type, dbcsr_get_matrix_type, dbcsr_get_num_blocks, & dbcsr_get_replication_type, dbcsr_has_symmetry, dbcsr_max_col_size, dbcsr_max_row_size, & dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_nfullcols_total, dbcsr_nfullrows_total, & dbcsr_row_block_offsets, dbcsr_valid_index, dbcsr_get_nze, dbcsr_nfullcols_local, & dbcsr_nfullrows_local, dbcsr_get_num_blocks, dbcsr_release, dbcsr_wm_use_mutable USE dbcsr_mpiwrap, ONLY: mp_comm_type USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, & dbcsr_mp_mynode, & dbcsr_mp_mypcol, & dbcsr_mp_myprow, & dbcsr_mp_numnodes, & dbcsr_mp_pgrid USE dbcsr_ptr_util, ONLY: ensure_array_size, & pointer_view USE dbcsr_toollib, ONLY: swap USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_filter_frobenius, dbcsr_func_artanh, & dbcsr_func_asin, dbcsr_func_cos, dbcsr_func_ddsin, dbcsr_func_ddtanh, dbcsr_func_dsin, & dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_inverse_special, dbcsr_func_sin, & dbcsr_func_spread_from_zero, dbcsr_func_tanh, dbcsr_func_truncate, dbcsr_iterator, & dbcsr_mp_obj, dbcsr_norm_column, dbcsr_norm_frobenius, dbcsr_norm_gershgorin, & dbcsr_norm_maxabsnorm, dbcsr_repl_full, dbcsr_repl_none, dbcsr_scalar_type, dbcsr_type, & dbcsr_type_antihermitian, dbcsr_type_antisymmetric, dbcsr_type_complex_4, & dbcsr_type_complex_8, dbcsr_type_hermitian, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_8, dbcsr_type_symmetric USE dbcsr_dist_util, ONLY: find_block_of_element USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_finalize, & dbcsr_work_create, & add_work_coordinate USE dbcsr_kinds, ONLY: dp, & int_4, & int_8, & real_4, & real_8, & sp USE dbcsr_mpiwrap, ONLY: mp_allgather, & mp_max, & mp_sum #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_operations' ! prettify protection CHARACTER, PARAMETER :: xa = dbcsr_type_hermitian, xb = dbcsr_type_antihermitian, & xc = dbcsr_type_no_symmetry PUBLIC :: dbcsr_trace, dbcsr_dot, dbcsr_add_on_diag, & dbcsr_set, dbcsr_scale, dbcsr_add, dbcsr_copy, & dbcsr_copy_into_existing, & dbcsr_get_diag, dbcsr_set_diag, & dbcsr_get_block_diag, dbcsr_hadamard_product, & dbcsr_filter, dbcsr_filter_anytype, dbcsr_scale_by_vector, & dbcsr_function_of_elements, & dbcsr_triu, & dbcsr_init_random PUBLIC :: dbcsr_sum_replicated PUBLIC :: dbcsr_norm_scalar, dbcsr_norm_r8_vec, dbcsr_conjg, & dbcsr_gershgorin_norm, dbcsr_maxabs, dbcsr_frobenius_norm PUBLIC :: dbcsr_crop_matrix PUBLIC :: dbcsr_get_info, dbcsr_may_be_dense, dbcsr_get_occupation PUBLIC :: dbcsr_clear, dbcsr_add_block_node, dbcsr_conform_scalar PUBLIC :: dbcsr_zero ! The interfaces for the generic routines found in the generated ! generic files. INTERFACE dbcsr_conform_scalar MODULE PROCEDURE make_conformant_scalar_d, make_conformant_scalar_s MODULE PROCEDURE make_conformant_scalar_c, make_conformant_scalar_z END INTERFACE INTERFACE dbcsr_trace MODULE PROCEDURE dbcsr_trace_s, dbcsr_trace_sd, & dbcsr_trace_c, dbcsr_trace_z END INTERFACE INTERFACE dbcsr_dot MODULE PROCEDURE dbcsr_dot_s, dbcsr_dot_sd, & dbcsr_dot_c, dbcsr_dot_z END INTERFACE INTERFACE dbcsr_scale MODULE PROCEDURE dbcsr_scale_anytype MODULE PROCEDURE dbcsr_scale_s, dbcsr_scale_d, dbcsr_scale_c, dbcsr_scale_z END INTERFACE INTERFACE dbcsr_scale_by_vector MODULE PROCEDURE dbcsr_scale_by_vector_anytype MODULE PROCEDURE dbcsr_scale_by_vector_s, dbcsr_scale_by_vector_d MODULE PROCEDURE dbcsr_scale_by_vector_c, dbcsr_scale_by_vector_z END INTERFACE INTERFACE dbcsr_set MODULE PROCEDURE dbcsr_set_s, dbcsr_set_d, dbcsr_set_c, dbcsr_set_z END INTERFACE INTERFACE dbcsr_add MODULE PROCEDURE dbcsr_add_anytype MODULE PROCEDURE dbcsr_add_s, dbcsr_add_d, dbcsr_add_c, dbcsr_add_z END INTERFACE INTERFACE dbcsr_add_on_diag MODULE PROCEDURE dbcsr_add_on_diag_s, dbcsr_add_on_diag_ds MODULE PROCEDURE dbcsr_add_on_diag_c, dbcsr_add_on_diag_z END INTERFACE INTERFACE dbcsr_filter MODULE PROCEDURE dbcsr_filter_anytype MODULE PROCEDURE dbcsr_filter_s, dbcsr_filter_d, & dbcsr_filter_c, dbcsr_filter_z END INTERFACE INTERFACE dbcsr_get_diag MODULE PROCEDURE dbcsr_get_diag_s, dbcsr_get_diag_d, dbcsr_get_diag_c, dbcsr_get_diag_z END INTERFACE INTERFACE dbcsr_set_diag MODULE PROCEDURE dbcsr_set_diag_s, dbcsr_set_diag_d, dbcsr_set_diag_c, dbcsr_set_diag_z END INTERFACE LOGICAL, PARAMETER :: debug_mod = .FALSE. LOGICAL, PARAMETER :: careful_mod = .FALSE. INTEGER, PARAMETER, PRIVATE :: rpslot_owner = 1 INTEGER, PARAMETER, PRIVATE :: rpslot_addblks = 2 INTEGER, PARAMETER, PRIVATE :: rpslot_addoffset = 3 INTEGER, PARAMETER, PRIVATE :: rpslot_oldblks = 4 INTEGER, PARAMETER, PRIVATE :: rpslot_oldoffset = 5 INTEGER, PARAMETER, PRIVATE :: rpslot_totaloffset = 6 INTEGER, PARAMETER, PRIVATE :: rpnslots = 6 CONTAINS #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float FUNCTION make_conformant_scalar_${nametype1}$ (scalar, matrix) RESULT(encapsulated) !! Encapsulates a given scalar value and makes it conform with the !! type of the matrix. ${type1}$, INTENT(IN) :: scalar TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_scalar_type) :: encapsulated INTEGER :: data_type, scalar_data_type encapsulated = dbcsr_scalar(scalar) CALL dbcsr_scalar_fill_all(encapsulated) data_type = dbcsr_get_data_type(matrix) scalar_data_type = dbcsr_scalar_get_type(encapsulated) IF (scalar_data_type .EQ. dbcsr_type_complex_4 .OR. & scalar_data_type .EQ. dbcsr_type_complex_8) THEN IF (data_type .NE. dbcsr_type_complex_4 .AND. data_type .NE. dbcsr_type_complex_8) & DBCSR_ABORT("Can not conform a complex to a real number") END IF CALL dbcsr_scalar_set_type(encapsulated, data_type) END FUNCTION make_conformant_scalar_${nametype1}$ #:endfor SUBROUTINE dbcsr_add_block_node(matrix, block_row, block_col, block) !! Emulation of sparse_matrix_types/add_block_node mapped !! to add_real_matrix_block.... should not be used any longer !! It adds a block to the dbcsr matrix and returns a rank-2 pointer to the !! block. Currently it only and always uses the mutable data. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: block_row, block_col !! the row !! the column REAL(KIND=dp), DIMENSION(:, :), POINTER :: block !! the block to put INTEGER :: c, ithread, mynode, p, r LOGICAL :: dbg, existed, is_there, tr TYPE(dbcsr_distribution_obj) :: dist ! --------------------------------------------------------------------------- dbg = .FALSE. ithread = 0 !$ ithread = omp_get_thread_num() IF (.NOT. ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_create(matrix, work_mutable=.TRUE.) matrix%valid = .FALSE. END IF !$ IF (SIZE(matrix%wms) .LT. omp_get_num_threads()) & !$ DBCSR_ABORT("Too few threads.") IF (.NOT. dbcsr_wm_use_mutable(matrix%wms(ithread + 1))) & DBCSR_ABORT("Data loss due to no conversion of appendable to mutable data") is_there = ASSOCIATED(block) !r = row ; c = col ; tr = .FALSE. !CALL dbcsr_get_stored_coordinates (matrix, r, c, tr) !CALL dbcsr_reserve_block2d (matrix, row, col, block) !write(*,*) 'add_block_node: block_row',block_row,' block_col',block_col CALL dbcsr_reserve_block2d(matrix, block_row, block_col, block, & existed=existed) ! IF (dbg) THEN r = block_row; c = block_col; tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, r, c, p) CALL dbcsr_get_info(matrix, distribution=dist) CALL dbcsr_distribution_get(dist, mynode=mynode) IF (p .NE. mynode) & DBCSR_WARN("Adding non-local element") END IF IF (existed) DBCSR_WARN("You should not add existing blocks according to old API.") IF (.NOT. is_there) block(:, :) = 0.0_dp END SUBROUTINE dbcsr_add_block_node SUBROUTINE dbcsr_conjg(matrix) !! Conjugate a DBCSR matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_conjg' INTEGER :: blk, col, data_type, handle, row LOGICAL :: tr TYPE(dbcsr_data_obj) :: data_any TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- ! CALL timeset(routineN, handle) data_type = dbcsr_get_data_type(matrix) CALL dbcsr_data_init(data_any) CALL dbcsr_data_new(data_any, data_type) CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_any, tr, blk) SELECT CASE (data_type) CASE (dbcsr_type_complex_4) data_any%d%c_sp = CONJG(data_any%d%c_sp) CASE (dbcsr_type_complex_8) data_any%d%c_dp = CONJG(data_any%d%c_dp) CASE DEFAULT ! needed for g95 END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_any) CALL dbcsr_data_release(data_any) CALL timestop(handle) END SUBROUTINE dbcsr_conjg SUBROUTINE dbcsr_zero(matrix_a) !! fill a dbcsr matrix with zeros TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_zero' INTEGER :: handle CALL timeset(routineN, handle) SELECT CASE (dbcsr_get_data_type(matrix_a)) CASE (dbcsr_type_complex_4) matrix_a%data_area%d%c_sp = (0.0, 0.0) CASE (dbcsr_type_complex_8) matrix_a%data_area%d%c_dp = (0.0_dp, 0.0_dp) CASE (dbcsr_type_real_4) matrix_a%data_area%d%r_sp = 0.0 CASE (dbcsr_type_real_8) matrix_a%data_area%d%r_dp = 0.0_dp END SELECT CALL timestop(handle) END SUBROUTINE dbcsr_zero SUBROUTINE dbcsr_scale_anytype(matrix_a, alpha_scalar, limits) !! Scales a DBCSR matrix by alpha !! !! Limits !! A 4-tuple describing (first_row, last_row, first_column, last_column). Set !! to 0 to avoid limiting. TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha_scalar !! a scalar INTEGER, DIMENSION(4), INTENT(IN), OPTIONAL :: limits !! Scale only a subbox CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_scale_anytype' INTEGER, PARAMETER :: first_col_i = 3, first_row_i = 1, & last_col_i = 4, last_row_i = 2 INTEGER :: a_col, a_col_size, a_row, a_row_size, col_offset, handle, row_offset, & scale_col_offset, scale_col_size, scale_row_offset, scale_row_size INTEGER, DIMENSION(4) :: my_limits LOGICAL :: do_scale, has_limits, tr TYPE(dbcsr_data_obj) :: data_any TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_scalar_type) :: one ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! Limits are only honored if the argument is present and any are ! non-zero. IF (PRESENT(limits)) THEN has_limits = ANY(limits(:) .NE. 0) ELSE has_limits = .FALSE. END IF my_limits(first_row_i) = 1 my_limits(last_row_i) = dbcsr_nfullrows_total(matrix_a) my_limits(first_col_i) = 1 my_limits(last_col_i) = dbcsr_nfullcols_total(matrix_a) IF (has_limits) THEN IF (limits(last_col_i) .NE. 0) THEN IF (debug_mod .AND. (limits(last_col_i) < 0 .OR. limits(last_col_i) > dbcsr_nfullcols_total(matrix_a))) & DBCSR_ABORT("Specified last column is out of bounds.") my_limits(last_col_i) = limits(last_col_i) END IF IF (limits(first_col_i) .NE. 0) THEN IF (debug_mod .AND. (limits(first_col_i) < 0 .OR. limits(first_col_i) > dbcsr_nfullcols_total(matrix_a))) & DBCSR_ABORT("Specified first column is out of bounds.") my_limits(first_col_i) = limits(first_col_i) END IF IF (limits(last_row_i) .NE. 0) THEN IF (debug_mod .AND. (limits(last_row_i) < 0 .OR. limits(last_row_i) > dbcsr_nfullrows_total(matrix_a))) & DBCSR_ABORT("Specified last row is out of bounds.") my_limits(last_row_i) = limits(last_row_i) END IF IF (limits(first_row_i) .NE. 0) THEN IF (debug_mod .AND. (limits(first_row_i) < 0 .OR. limits(first_row_i) > dbcsr_nfullrows_total(matrix_a))) & DBCSR_ABORT("Specified first row is out of bounds.") my_limits(first_row_i) = limits(first_row_i) END IF END IF ! ! quick return if possible one = dbcsr_scalar_one(dbcsr_scalar_get_type(alpha_scalar)) do_scale = .NOT. dbcsr_scalar_are_equal(alpha_scalar, one) ! ! let's go IF (do_scale) THEN !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (iter, data_any) & !$OMP PRIVATE (a_row, a_col, tr, a_row_size, a_col_size, & !$OMP row_offset, col_offset) & !$OMP PRIVATE (scale_row_size, scale_col_size,& !$OMP scale_row_offset, scale_col_offset) & !$OMP SHARED (matrix_a, my_limits,alpha_scalar) CALL dbcsr_data_init(data_any) CALL dbcsr_data_new(data_any, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix_a))) CALL dbcsr_iterator_start(iter, matrix_a, read_only=.FALSE., & contiguous_pointers=.FALSE., dynamic=.TRUE., & dynamic_byrows=.TRUE., shared=.TRUE.) iterations: DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, a_row, a_col, data_any, tr, & row_size=a_row_size, col_size=a_col_size, & row_offset=row_offset, col_offset=col_offset) IF (a_row_size .GT. 0 .AND. a_col_size .GT. 0) THEN CALL frame_block_limit(a_row_size, row_offset, & my_limits(first_row_i), my_limits(last_row_i), & scale_row_size, scale_row_offset) CALL frame_block_limit(a_col_size, col_offset, & my_limits(first_col_i), my_limits(last_col_i), & scale_col_size, scale_col_offset) IF (tr) THEN CALL swap(scale_row_size, scale_col_size) CALL swap(scale_row_offset, scale_col_offset) END IF CALL dbcsr_block_scale(data_any, scale=alpha_scalar, & row_size=scale_row_size, col_size=scale_col_size, & lb=scale_row_offset, lb2=scale_col_offset) END IF END DO iterations CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_any) CALL dbcsr_data_release(data_any) !$OMP END PARALLEL END IF CALL timestop(handle) END SUBROUTINE dbcsr_scale_anytype ELEMENTAL SUBROUTINE frame_block_limit(block_size, block_offset, & first_limit, last_limit, & frame_size, frame_offset) !! Determines the effect of limits on a block INTEGER, INTENT(IN) :: block_size, block_offset, first_limit, & last_limit !! size of block !! global offset of block !! lower limit !! upper limit INTEGER, INTENT(OUT) :: frame_size, frame_offset !! size of block region within the limits !! starting position of the block region that is within the limits INTEGER :: f, l f = MAX(block_offset, first_limit) l = MIN(block_offset + block_size - 1, last_limit) frame_size = MAX(l - f + 1, 0) frame_offset = MIN(f - block_offset + 1, block_size) END SUBROUTINE frame_block_limit SUBROUTINE dbcsr_scale_by_vector_anytype(matrix_a, alpha, side) !! Scales a DBCSR matrix by alpha TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix TYPE(dbcsr_data_obj), INTENT(IN), OPTIONAL :: alpha !! the scaling vector CHARACTER(LEN=*), INTENT(IN) :: side !! apply the scaling from the side CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_scale_by_vector_anytype' INTEGER :: a_blk, a_col, a_col_size, a_nze, a_row, & a_row_size, col_offset, data_type, & handle, i, icol, irow, row_offset LOGICAL :: right, tr TYPE(dbcsr_data_obj) :: data_any TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! check that alpha and matrix have the same data type IF (dbcsr_get_data_type(matrix_a) .NE. alpha%d%data_type) & DBCSR_ABORT("wrong data type matrix_a") IF (ASSOCIATED(alpha%d%r2_sp) .OR. ASSOCIATED(alpha%d%r2_dp) & .OR. ASSOCIATED(alpha%d%c2_sp) .OR. ASSOCIATED(alpha%d%c2_dp)) & DBCSR_ABORT("alpha is not a vector") ! ! set vars right = .TRUE. SELECT CASE (side) CASE ('right'); right = .TRUE. CASE ('left'); right = .FALSE. CASE DEFAULT DBCSR_ABORT("wrong side="//side) END SELECT ! check that alpha and matrix have matching sizes IF (right .AND. dbcsr_nfullcols_total(matrix_a) /= dbcsr_data_get_size(alpha)) THEN DBCSR_ABORT("vector size does not match matrix row size for RHS scaling") ELSE IF ((.NOT. right) .AND. dbcsr_nfullrows_total(matrix_a) /= dbcsr_data_get_size(alpha)) THEN DBCSR_ABORT("vector size does not match matrix col size for LHS scaling") END IF ! ! let's go data_type = dbcsr_get_data_type(matrix_a) CALL dbcsr_data_init(data_any) CALL dbcsr_data_new(data_any, dbcsr_get_data_type(matrix_a)) CALL dbcsr_iterator_start(iter, matrix_a) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, a_row, a_col, data_any, tr, & block_number=a_blk, & row_size=a_row_size, col_size=a_col_size, & row_offset=row_offset, col_offset=col_offset) a_nze = a_row_size*a_col_size IF (a_nze .EQ. 0) CYCLE ! Skip empty blocks ! ! let's scale IF (right) THEN SELECT CASE (data_type) CASE (dbcsr_type_real_4) DO i = 1, a_col_size DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size data_any%d%r_sp(icol) = data_any%d%r_sp(icol)*alpha%d%r_sp(col_offset + i - 1) END DO END DO CASE (dbcsr_type_real_8) DO i = 1, a_col_size DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size data_any%d%r_dp(icol) = data_any%d%r_dp(icol)*alpha%d%r_dp(col_offset + i - 1) END DO END DO CASE (dbcsr_type_complex_4) DO i = 1, a_col_size DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size data_any%d%c_sp(icol) = data_any%d%c_sp(icol)*alpha%d%c_sp(col_offset + i - 1) END DO END DO CASE (dbcsr_type_complex_8) DO i = 1, a_col_size DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size data_any%d%c_dp(icol) = data_any%d%c_dp(icol)*alpha%d%c_dp(col_offset + i - 1) END DO END DO END SELECT ELSE SELECT CASE (data_type) CASE (dbcsr_type_real_4) DO i = 1, a_row_size DO irow = i, i + a_col_size*a_row_size - 1, a_row_size data_any%d%r_sp(irow) = data_any%d%r_sp(irow)*alpha%d%r_sp(row_offset + i - 1) END DO END DO CASE (dbcsr_type_real_8) DO i = 1, a_row_size DO irow = i, i + a_col_size*a_row_size - 1, a_row_size data_any%d%r_dp(irow) = data_any%d%r_dp(irow)*alpha%d%r_dp(row_offset + i - 1) END DO END DO CASE (dbcsr_type_complex_4) DO i = 1, a_row_size DO irow = i, i + a_col_size*a_row_size - 1, a_row_size data_any%d%c_sp(irow) = data_any%d%c_sp(irow)*alpha%d%c_sp(row_offset + i - 1) END DO END DO CASE (dbcsr_type_complex_8) DO i = 1, a_row_size DO irow = i, i + a_col_size*a_row_size - 1, a_row_size data_any%d%c_dp(irow) = data_any%d%c_dp(irow)*alpha%d%c_dp(row_offset + i - 1) END DO END DO END SELECT END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_any) CALL dbcsr_data_release(data_any) CALL timestop(handle) END SUBROUTINE dbcsr_scale_by_vector_anytype SUBROUTINE dbcsr_add_anytype(matrix_a, matrix_b, alpha_scalar, beta_scalar, flop) !! add and scale matrices !! A = alpha*A + beta*B or TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_b !! DBCSR matrix TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: alpha_scalar, beta_scalar INTEGER(KIND=int_8), INTENT(INOUT), OPTIONAL :: flop CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_anytype' INTEGER :: data_type_a, data_type_b, & handle, size_work, iw INTEGER(KIND=int_8) :: my_flop, local_matrix_size LOGICAL :: do_scale TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_scalar_type) :: my_beta_scalar ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix_a)) & DBCSR_ABORT("Invalid matrix") IF ((dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_symmetric .OR. & dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_antisymmetric) .NEQV. & (dbcsr_get_matrix_type(matrix_b) .EQ. dbcsr_type_symmetric .OR. & dbcsr_get_matrix_type(matrix_b) .EQ. dbcsr_type_antisymmetric)) THEN DBCSR_ABORT("Summing general with symmetric matrix NYI") END IF data_type_a = dbcsr_get_data_type(matrix_a) data_type_b = dbcsr_get_data_type(matrix_b) ! my_beta_scalar = dbcsr_scalar_one(data_type_b) IF (PRESENT(beta_scalar)) my_beta_scalar = beta_scalar ! ! let's go IF ((dbcsr_nblkrows_total(matrix_a) .NE. dbcsr_nblkrows_total(matrix_b)) .OR. & (dbcsr_nblkcols_total(matrix_a) .NE. dbcsr_nblkcols_total(matrix_b)) .OR. & (data_type_a .NE. data_type_b)) & DBCSR_ABORT("matrices not consistent") IF (data_type_a .NE. my_beta_scalar%data_type) & DBCSR_ABORT("beta type parameter not consistent with matrices type") do_scale = .NOT. dbcsr_scalar_are_equal(my_beta_scalar, dbcsr_scalar_one(data_type_b)) IF (PRESENT(alpha_scalar)) THEN CALL dbcsr_scale(matrix_a, alpha_scalar=alpha_scalar) END IF IF ((.NOT. dbcsr_scalar_are_equal(my_beta_scalar, & dbcsr_scalar_zero(data_type_b))) .AND. & dbcsr_get_num_blocks(matrix_b) .GT. 0) THEN ! Pre-size work arrays of matrix_a to avoid continuous reallocation. ! Overestimate for symmetric matrix and multiple threads! local_matrix_size = INT(dbcsr_nfullrows_local(matrix_a), KIND=int_8)* & dbcsr_nfullcols_local(matrix_a) size_work = MAX(0, INT(MIN(local_matrix_size - INT(dbcsr_get_nze(matrix_a), KIND=int_8), & INT(dbcsr_get_nze(matrix_b), KIND=int_8)), KIND=int_4)) my_flop = 0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (iter, iw) & !$OMP SHARED (matrix_a, matrix_b, data_type_b, size_work) & !$OMP SHARED (do_scale, my_beta_scalar) & !$OMP REDUCTION (+ : my_flop) CALL dbcsr_work_create(matrix_a, & nblks_guess=matrix_b%nblks, & sizedata_guess=size_work, & work_mutable=.FALSE.) !$OMP BARRIER iw = 1 !$ iw = omp_get_thread_num() + 1 CALL dbcsr_iterator_start(iter, matrix_b, & shared=.TRUE., read_only=.TRUE., contiguous_pointers=.FALSE., & dynamic=.TRUE., dynamic_byrows=.TRUE.) SELECT CASE (data_type_b) CASE (dbcsr_type_real_4) CALL dbcsr_add_anytype_s(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop) CASE (dbcsr_type_real_8) CALL dbcsr_add_anytype_d(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop) CASE (dbcsr_type_complex_4) CALL dbcsr_add_anytype_c(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop) CASE (dbcsr_type_complex_8) CALL dbcsr_add_anytype_z(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop) CASE default DBCSR_ABORT("Invalid data type") END SELECT CALL dbcsr_iterator_stop(iter) CALL dbcsr_finalize(matrix_a) !$OMP END PARALLEL IF (PRESENT(flop)) flop = flop + my_flop END IF CALL timestop(handle) END SUBROUTINE dbcsr_add_anytype SUBROUTINE dbcsr_add_d(matrix_a, matrix_b, alpha_scalar, beta_scalar) !! Interface for dbcsr_add TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a TYPE(dbcsr_type), INTENT(IN) :: matrix_b REAL(real_8), INTENT(IN) :: alpha_scalar, beta_scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_d' INTEGER :: handle CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_8 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_8) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(alpha_scalar), & beta_scalar=dbcsr_scalar(beta_scalar)) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(REAL(alpha_scalar, real_4)), & beta_scalar=dbcsr_scalar(REAL(beta_scalar, real_4))) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, 0, real_4)), & beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, 0, real_4))) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_8 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_8) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, 0, real_8)), & beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, 0, real_8))) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_add_d SUBROUTINE dbcsr_add_s(matrix_a, matrix_b, alpha_scalar, beta_scalar) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a TYPE(dbcsr_type), INTENT(IN) :: matrix_b REAL(real_4), INTENT(IN) :: alpha_scalar, beta_scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_s' INTEGER :: handle CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(alpha_scalar), & beta_scalar=dbcsr_scalar(beta_scalar)) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_add_s SUBROUTINE dbcsr_add_z(matrix_a, matrix_b, alpha_scalar, beta_scalar) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a TYPE(dbcsr_type), INTENT(IN) :: matrix_b COMPLEX(real_8), INTENT(IN) :: alpha_scalar, beta_scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_z' INTEGER :: handle CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_8 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_8) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(alpha_scalar), & beta_scalar=dbcsr_scalar(beta_scalar)) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, KIND=real_4)), & beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, KIND=real_4))) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_add_z SUBROUTINE dbcsr_add_c(matrix_a, matrix_b, alpha_scalar, beta_scalar) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a TYPE(dbcsr_type), INTENT(IN) :: matrix_b COMPLEX(real_4), INTENT(IN) :: alpha_scalar, beta_scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_c' INTEGER :: handle CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN CALL dbcsr_add_anytype(matrix_a, matrix_b, & alpha_scalar=dbcsr_scalar(alpha_scalar), & beta_scalar=dbcsr_scalar(beta_scalar)) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_add_c SUBROUTINE dbcsr_add_on_diag_ds(matrix, alpha) TYPE(dbcsr_type), INTENT(INOUT) :: matrix REAL(kind=real_8), INTENT(IN) :: alpha IF (dbcsr_get_data_type(matrix) == dbcsr_type_real_4) THEN CALL dbcsr_add_on_diag_s(matrix, REAL(alpha, kind=real_4)) ELSE CALL dbcsr_add_on_diag_d(matrix, alpha) END IF END SUBROUTINE dbcsr_add_on_diag_ds SUBROUTINE dbcsr_function_of_elements(matrix_a, func, a0, a1, a2) !! Computes various functions (defined by func) of matrix elements !! @note sign(A,B) returns the value of A with the sign of B !! dbcsr_func_inverse: 1/(a1*x+a0) !! fails if the inversion produces infinite numbers !! dbcsr_func_inverse_special: 1/(x+sign(a0,x)) !! safe inverse: if a0>0 then the denominator is never zero !! dbcsr_func_tanh: tanh(a1*x+a0) !! dbcsr_func_dtanh: d(tanh(a1*x+a0)) / dx !! dbcsr_func_ddtanh: d2(tanh(a1*x+a0)) / dx2 !! dbcsr_func_artanh: artanh(a1*x+a0)=ln[(1+(a1*x+a0))/(1-(a1*x+a0))]/2 !! fails if |a1*x+a0| >= 1 !! dbcsr_func_sread_from_zero: if |x|<|a0| then x=sign(a0,x) !! dbcsr_func_truncate: if |x|>|a0| then x=sign(a0,x) !! dbcsr_func_sin: sin(a1*x+a0) !! dbcsr_func_cos: cos(a1*x+a0) !! dbcsr_func_dsin: d(sin(a1*x+a0)) / dx = a1*cos(a1*x+a0) !! dbcsr_func_ddsin: d2(sin(a1*x+a0)) / dx2 = -a1*a1*sin(a1*x+a0) !! dbcsr_func_asin: asin(a1*x+a0) !! fails if |a1*x+a0| > 1 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix INTEGER, INTENT(IN) :: func REAL(kind=dp), INTENT(IN), OPTIONAL :: a0, a1, a2 CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_function_of_elements' INTEGER :: blk, col, col_size, data_type, handle, & ielem, nze, row, row_size LOGICAL :: tr_a REAL(kind=dp) :: p0, p1, p2 TYPE(dbcsr_data_obj) :: a_data TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (PRESENT(a0)) THEN p0 = a0 ELSE p0 = 0.0_dp END IF IF (PRESENT(a1)) THEN p1 = a1 ELSE p1 = 1.0_dp END IF IF (PRESENT(a2)) THEN p2 = a2 ELSE p2 = 0.0_dp END IF data_type = dbcsr_get_data_type(matrix_a) CALL dbcsr_data_init(a_data) CALL dbcsr_data_new(a_data, data_type) CALL dbcsr_iterator_start(iter, matrix_a) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, a_data, tr_a, blk, & row_size=row_size, col_size=col_size) nze = row_size*col_size SELECT CASE (data_type) !CASE (dbcsr_type_real_4) ! a_data%d%r_sp(1:nze) = 1.0_real_4/a_data%d%r_sp(1:nze) ! IF(MAXVAL(ABS(a_data%d%r_sp)).GE.HUGE(0.0_real_4))& ! DBCSR_ABORT("Division by zero") CASE (dbcsr_type_real_8) SELECT CASE (func) CASE (dbcsr_func_spread_from_zero) ! if |x|<|a0| then x=|a0|*sign(x) DO ielem = 1, nze IF (ABS(a_data%d%r_dp(ielem)) .LT. ABS(p0)) THEN a_data%d%r_dp(ielem) = SIGN(p0, a_data%d%r_dp(ielem)) END IF END DO CASE (dbcsr_func_truncate) ! if |x|>|a0| then x=|a0|*sign(x) DO ielem = 1, nze IF (ABS(a_data%d%r_dp(ielem)) .GT. ABS(p0)) THEN a_data%d%r_dp(ielem) = SIGN(p0, a_data%d%r_dp(ielem)) END IF END DO CASE (dbcsr_func_inverse_special) !IF (MINVAL(ABS(a_data%d%r_dp)).le.ABS(p2)) THEN ! ! there is at least one near-zero element, ! ! invert element-by-element ! DO ielem=1,nze ! IF (a_data%d%r_dp(ielem).le.ABS(p2)) THEN ! a_data%d%r_dp(ielem) = 0.0_real_8 ! ELSE ! a_data%d%r_dp(ielem) = & ! 1.0_real_8/(p1*a_data%d%r_dp(ielem)+p0) ! ENDIF ! ENDDO !ELSE ! a_data%d%r_dp(1:nze) = 1.0_real_8/(p1*a_data%d%r_dp(1:nze)+p0) !ENDIF a_data%d%r_dp(1:nze) = 1.0_real_8/(a_data%d%r_dp(1:nze) + SIGN(p0, a_data%d%r_dp(1:nze))) CASE (dbcsr_func_inverse) a_data%d%r_dp(1:nze) = 1.0_real_8/(p1*a_data%d%r_dp(1:nze) + p0) IF (MAXVAL(ABS(a_data%d%r_dp)) .GE. HUGE(0.0_real_8)) & DBCSR_ABORT("Division by zero") CASE (dbcsr_func_tanh) a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0) CASE (dbcsr_func_dtanh) a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0) a_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)**2 a_data%d%r_dp(1:nze) = p1*(1.0_real_8 - a_data%d%r_dp(1:nze)) CASE (dbcsr_func_ddtanh) a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0) a_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)**3 - a_data%d%r_dp(1:nze) a_data%d%r_dp(1:nze) = 2.0_real_8*(p1**2)*a_data%d%r_dp(1:nze) CASE (dbcsr_func_artanh) a_data%d%r_dp(1:nze) = p1*a_data%d%r_dp(1:nze) + p0 IF (MAXVAL(ABS(a_data%d%r_dp)) .GE. 1.0_real_8) & DBCSR_ABORT("ARTANH is undefined for |x|>=1") a_data%d%r_dp(1:nze) = (1.0_real_8 + a_data%d%r_dp(1:nze)) & /(1.0_real_8 - a_data%d%r_dp(1:nze)) a_data%d%r_dp(1:nze) = 0.5_real_8*LOG(a_data%d%r_dp(1:nze)) CASE (dbcsr_func_sin) a_data%d%r_dp(1:nze) = SIN(p1*a_data%d%r_dp(1:nze) + p0) CASE (dbcsr_func_cos) a_data%d%r_dp(1:nze) = COS(p1*a_data%d%r_dp(1:nze) + p0) CASE (dbcsr_func_dsin) a_data%d%r_dp(1:nze) = p1*COS(p1*a_data%d%r_dp(1:nze) + p0) CASE (dbcsr_func_ddsin) a_data%d%r_dp(1:nze) = -p1*p1*SIN(p1*a_data%d%r_dp(1:nze) + p0) CASE (dbcsr_func_asin) a_data%d%r_dp(1:nze) = p1*a_data%d%r_dp(1:nze) + p0 IF (MAXVAL(ABS(a_data%d%r_dp)) .GT. 1.0_real_8) & DBCSR_ABORT("ASIN is undefined for |x|>1") a_data%d%r_dp(1:nze) = ASIN(a_data%d%r_dp(1:nze)) CASE DEFAULT DBCSR_ABORT("Unknown function of matrix elements") END SELECT !CASE (dbcsr_type_complex_4) !CASE (dbcsr_type_complex_8) CASE DEFAULT DBCSR_ABORT("Operation is implemented only for dp real values") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(a_data) CALL dbcsr_data_release(a_data) CALL timestop(handle) END SUBROUTINE dbcsr_function_of_elements SUBROUTINE dbcsr_hadamard_product(matrix_a, matrix_b, matrix_c, & b_assume_value) !! Hadamard product !! C = A . B (C needs to be different from A and B) TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b !! DBCSR matrix !! DBCSR matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c !! DBCSR matrix REAL(KIND=dp), INTENT(IN), OPTIONAL :: b_assume_value CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_hadamard_product' INTEGER :: blk, col, col_size, data_type, handle, & nze, row, row_size LOGICAL :: assume_blocks_in_b, found, tr_a, tr_b REAL(KIND=dp) :: assumed_b_value TYPE(dbcsr_data_obj) :: a_data, b_data, c_data TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- IF (PRESENT(b_assume_value)) THEN assume_blocks_in_b = .TRUE. assumed_b_value = b_assume_value ELSE assume_blocks_in_b = .FALSE. assumed_b_value = 0.0_dp END IF CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .NE. dbcsr_get_data_type(matrix_b) .OR. & dbcsr_get_data_type(matrix_a) .NE. dbcsr_get_data_type(matrix_c)) & DBCSR_ABORT("data types not consistent, need to fix that") IF (dbcsr_nblkrows_total(matrix_a) .NE. dbcsr_nblkrows_total(matrix_b) .OR. & dbcsr_nblkrows_total(matrix_c) .NE. dbcsr_nblkrows_total(matrix_a)) & DBCSR_ABORT("matrices not consistent") data_type = dbcsr_get_data_type(matrix_a) CALL dbcsr_data_init(c_data) CALL dbcsr_data_new(c_data, data_type, & data_size=dbcsr_max_row_size(matrix_a)*dbcsr_max_col_size(matrix_a)) CALL dbcsr_zero(matrix_c) CALL dbcsr_data_init(a_data) CALL dbcsr_data_new(a_data, data_type) CALL dbcsr_data_init(b_data) CALL dbcsr_data_new(b_data, data_type) CALL dbcsr_iterator_start(iter, matrix_a) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (dbcsr_get_data_type(matrix_a)) !CASE (dbcsr_type_real_4) CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, a_data, tr_a, blk, & row_size=row_size, col_size=col_size) nze = row_size*col_size CALL dbcsr_get_block_p(matrix_b, row, col, b_data, tr_b, found) IF (tr_a .NEQV. tr_b) & DBCSR_ABORT("tr not consistent, need to fix that") IF (found) THEN SELECT CASE (data_type) CASE (dbcsr_type_real_4) c_data%d%r_sp(1:nze) = a_data%d%r_sp(1:nze)*b_data%d%r_sp(1:nze) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%r_sp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_real_8) c_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)*b_data%d%r_dp(1:nze) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%r_dp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_complex_4) c_data%d%c_sp(1:nze) = a_data%d%c_sp(1:nze)*b_data%d%c_sp(1:nze) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%c_sp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_complex_8) c_data%d%c_dp(1:nze) = a_data%d%c_dp(1:nze)*b_data%d%c_dp(1:nze) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%c_dp(1:nze), transposed=tr_a, & summation=.FALSE.) END SELECT ELSE IF (assume_blocks_in_b) THEN ! this makes not too much sense, to delete ? SELECT CASE (data_type) CASE (dbcsr_type_real_4) c_data%d%r_sp(1:nze) = a_data%d%r_sp(1:nze)*REAL(assumed_b_value, KIND=sp) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%r_sp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_real_8) c_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)*assumed_b_value CALL dbcsr_put_block(matrix_c, row, col, c_data%d%r_dp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_complex_4) c_data%d%c_sp(1:nze) = a_data%d%c_sp(1:nze)*REAL(assumed_b_value, KIND=sp) CALL dbcsr_put_block(matrix_c, row, col, c_data%d%c_sp(1:nze), transposed=tr_a, & summation=.FALSE.) CASE (dbcsr_type_complex_8) c_data%d%c_dp(1:nze) = a_data%d%c_dp(1:nze)*assumed_b_value CALL dbcsr_put_block(matrix_c, row, col, c_data%d%c_dp(1:nze), transposed=tr_a, & summation=.FALSE.) END SELECT END IF END IF !CASE (dbcsr_type_complex_4) !CASE (dbcsr_type_complex_8) CASE DEFAULT DBCSR_ABORT("Only real double precision") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_finalize(matrix_c) CALL dbcsr_data_clear_pointer(a_data) CALL dbcsr_data_clear_pointer(b_data) CALL dbcsr_data_release(c_data) CALL dbcsr_data_release(a_data) CALL dbcsr_data_release(b_data) CALL timestop(handle) END SUBROUTINE dbcsr_hadamard_product SUBROUTINE dbcsr_init_random(matrix, keep_sparsity, mini_seed) !! ... TODO : unify with other version which is generic in the data_type TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, OPTIONAL :: keep_sparsity INTEGER, INTENT(IN), OPTIONAL :: mini_seed CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_init_random' INTEGER :: col, col_size, handle, hold, iseed(4), & mynode, ncol, nrow, row, row_size, & stored_col, stored_row, my_mini_seed INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size LOGICAL :: found, my_keep_sparsity, tr REAL(real_8), ALLOCATABLE, DIMENSION(:) :: rnd REAL(real_8), DIMENSION(:, :), POINTER :: buff, data_d ! --------------------------------------------------------------------------- my_keep_sparsity = .FALSE. IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity my_mini_seed = 1 IF (PRESENT(mini_seed)) my_mini_seed = mini_seed CALL timeset(routineN, handle) row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(dbcsr_distribution(matrix))) CALL dbcsr_work_create(matrix, work_mutable=.TRUE.) ALLOCATE (rnd(MAXVAL(row_blk_size)*MAXVAL(col_blk_size))) nrow = dbcsr_nblkrows_total(matrix) ncol = dbcsr_nblkcols_total(matrix) DO row = 1, nrow DO col = 1, ncol row_size = row_blk_size(row) col_size = col_blk_size(col) tr = .FALSE. stored_row = row stored_col = col CALL dbcsr_get_stored_coordinates(matrix, stored_row, stored_col, hold) IF (hold .EQ. mynode) THEN CALL dbcsr_get_block_p(matrix, stored_row, stored_col, data_d, tr, found) IF (found .OR. (.NOT. my_keep_sparsity)) THEN ! set the seed for dlarnv, is here to guarantee same value of the random numbers ! for all layouts (and block distributions) CALL set_larnv_seed(row, nrow, col, ncol, my_mini_seed, iseed) CALL dlarnv(1, iseed, row_size*col_size, rnd(1)) END IF IF (found) THEN CALL dcopy(row_size*col_size, rnd, 1, data_d, 1) ELSE IF (.NOT. my_keep_sparsity) THEN ALLOCATE (buff(row_size, col_size)) CALL dcopy(row_size*col_size, rnd, 1, buff, 1) CALL dbcsr_put_block(matrix, stored_row, stored_col, buff) DEALLOCATE (buff) END IF END IF END IF END DO END DO DEALLOCATE (rnd) CALL dbcsr_finalize(matrix) CALL timestop(handle) END SUBROUTINE dbcsr_init_random SUBROUTINE dbcsr_get_block_diag(matrix, diag) !! get the diagonal of a dbcsr matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! the matrix TYPE(dbcsr_type), INTENT(INOUT) :: diag !! the diagonal CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_block_diag' INTEGER :: blk, col, handle, row LOGICAL :: tr TYPE(dbcsr_data_obj) :: data_a TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) CALL dbcsr_create(diag, name='diag of '//TRIM(matrix%name), & template=matrix) CALL dbcsr_data_init(data_a) CALL dbcsr_data_new(data_a, dbcsr_get_data_type(matrix)) CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_a, tr, blk) IF (row .EQ. col) CALL dbcsr_put_block(diag, row, col, data_a, transposed=tr) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_a) CALL dbcsr_data_release(data_a) CALL dbcsr_finalize(diag) CALL timestop(handle) END SUBROUTINE dbcsr_get_block_diag LOGICAL FUNCTION symmetry_consistent(matrix_type, data_type) !! checks if matrix symmetry and data_type are consistent !! \brief note: does not check the symmetry of the data itself CHARACTER, INTENT(IN) :: matrix_type INTEGER, INTENT(IN) :: data_type symmetry_consistent = .FALSE. SELECT CASE (data_type) CASE (dbcsr_type_real_4, dbcsr_type_real_8) SELECT CASE (matrix_type) CASE (dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_type_antisymmetric) symmetry_consistent = .TRUE. END SELECT CASE (dbcsr_type_complex_4, dbcsr_type_complex_8) SELECT CASE (matrix_type) CASE (dbcsr_type_no_symmetry, dbcsr_type_hermitian, dbcsr_type_antihermitian) symmetry_consistent = .TRUE. END SELECT CASE DEFAULT DBCSR_ABORT("Invalid data type.") END SELECT END FUNCTION symmetry_consistent LOGICAL FUNCTION symmetry_compatible(matrix_type_a, matrix_type_b) !! checks if symmetries of two matrices are compatible for copying !! \brief data from matrix_a(source) to matrix_b(target) CHARACTER, INTENT(IN) :: matrix_type_a, matrix_type_b symmetry_compatible = .FALSE. SELECT CASE (matrix_type_a) CASE (dbcsr_type_no_symmetry) SELECT CASE (matrix_type_b) CASE (dbcsr_type_no_symmetry) symmetry_compatible = .TRUE. END SELECT CASE (dbcsr_type_symmetric, dbcsr_type_hermitian) SELECT CASE (matrix_type_b) CASE (dbcsr_type_symmetric, dbcsr_type_hermitian) symmetry_compatible = .TRUE. END SELECT CASE (dbcsr_type_antisymmetric, dbcsr_type_antihermitian) SELECT CASE (matrix_type_b) CASE (dbcsr_type_antisymmetric, dbcsr_type_antihermitian) symmetry_compatible = .TRUE. END SELECT CASE DEFAULT DBCSR_ABORT("Invalid matrix type.") END SELECT END FUNCTION symmetry_compatible SUBROUTINE dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, & shallow_data, keep_imaginary, matrix_type) !! copy a matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b !! target DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! source DBCSR matrix CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: name !! name of the new matrix LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity, shallow_data, & keep_imaginary !! keep the target matrix sparsity; default is False. !! shallow data copy !! when copy from complex to real,& the default is to keep only the real part; if this flag is set, the imaginary part is !! used CHARACTER, INTENT(IN), OPTIONAL :: matrix_type !! 'N' for normal, 'T' for transposed, 'S' for symmetric, and 'A' for antisymmetric CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_copy' CHARACTER :: new_matrix_type, repl_type INTEGER :: handle, new_type LOGICAL :: keep_sparse, shallow ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. symmetry_consistent(dbcsr_get_matrix_type(matrix_a), dbcsr_get_data_type(matrix_a))) & DBCSR_ABORT("Source matrix symmetry not consistent with its data type.") shallow = .FALSE.; IF (PRESENT(shallow_data)) shallow = shallow_data keep_sparse = .FALSE. IF (PRESENT(keep_sparsity)) keep_sparse = keep_sparsity IF (keep_sparse .AND. .NOT. dbcsr_valid_index(matrix_b)) & DBCSR_ABORT("Target matrix must be valid to keep its sparsity") IF (keep_sparse .AND. shallow) & DBCSR_WARN("Shallow copy not compatibly with sparsity retainment") IF (keep_sparse) THEN IF (PRESENT(name)) matrix_b%name = name CALL dbcsr_copy_into_existing(matrix_b, matrix_a) ELSE IF (dbcsr_valid_index(matrix_b)) THEN new_type = dbcsr_get_data_type(matrix_b) repl_type = dbcsr_get_replication_type(matrix_b) ELSE new_type = dbcsr_get_data_type(matrix_a) repl_type = dbcsr_get_replication_type(matrix_a) END IF new_matrix_type = dbcsr_get_matrix_type(matrix_a) IF (PRESENT(matrix_type)) THEN IF (.NOT. symmetry_compatible(dbcsr_get_matrix_type(matrix_a), matrix_type)) & CALL dbcsr_abort(__LOCATION__, "Specified target matrix symmetry "//matrix_type// & " not compatible with source matrix type "//dbcsr_get_matrix_type(matrix_a)) new_matrix_type = matrix_type END IF IF (.NOT. symmetry_consistent(new_matrix_type, new_type)) & CALL dbcsr_abort(__LOCATION__, "Target matrix symmetry "// & new_matrix_type//" not consistent with its data type.") IF (PRESENT(name)) THEN CALL dbcsr_create(matrix_b, name=TRIM(name), & template=matrix_a, & matrix_type=new_matrix_type, & data_type=new_type) ELSE CALL dbcsr_create(matrix_b, & data_type=new_type, & matrix_type=new_matrix_type, & template=matrix_a) END IF CALL ensure_array_size(matrix_b%index, ub=SIZE(matrix_a%index), & memory_type=dbcsr_get_index_memory_type(matrix_b)) ! ! copy index and data matrix_b%index(1:SIZE(matrix_a%index)) = matrix_a%index(:) IF (.NOT. shallow) THEN IF (matrix_a%nze > dbcsr_get_data_size(matrix_a)) & DBCSR_ABORT("Source matrix sizes not consistent!") CALL dbcsr_data_ensure_size(matrix_b%data_area, & dbcsr_data_get_size_referenced(matrix_a%data_area)) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_get_data_type(matrix_b)) & THEN CALL dbcsr_data_copyall(matrix_b%data_area, & matrix_a%data_area) ELSE CALL dbcsr_data_convert(matrix_b%data_area, & matrix_a%data_area, drop_real=keep_imaginary) END IF ELSE IF (dbcsr_get_data_type(matrix_a) .NE. dbcsr_get_data_type(matrix_b)) & DBCSR_ABORT("Shallow copy only possible when retaining data type.") CALL dbcsr_switch_data_area(matrix_b, matrix_a%data_area) END IF ! ! the row_p, col_i and blk_p ... CALL dbcsr_repoint_index(matrix_b) matrix_b%nze = matrix_a%nze matrix_b%nblks = matrix_b%nblks matrix_b%valid = .TRUE. matrix_b%sparsity_id = matrix_a%sparsity_id END IF CALL timestop(handle) END SUBROUTINE dbcsr_copy SUBROUTINE dbcsr_copy_into_existing(matrix_b, matrix_a) !! copy a matrix, retaining current sparsity TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b !! target DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! source DBCSR matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_copy_into_existing' INTEGER :: col_size, data_type, dst_col, dst_row, & handle, rel, row_size, src_col, & src_cs, src_row, src_rs LOGICAL :: dst_tr, making_symmetric, neg_imag, & neg_real, src_tr TYPE(dbcsr_data_obj) :: dst_data, src_data TYPE(dbcsr_iterator) :: dst_iter, src_iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix_b)) & DBCSR_ABORT("Matrix_b is not valid") IF (dbcsr_get_data_type(matrix_b) .NE. dbcsr_get_data_type(matrix_a)) & DBCSR_ABORT("Matrices have different data types.") data_type = dbcsr_get_data_type(matrix_b) neg_real = matrix_b%negate_real neg_imag = matrix_b%negate_imaginary making_symmetric = dbcsr_has_symmetry(matrix_b) & .AND. .NOT. dbcsr_has_symmetry(matrix_a) IF (making_symmetric) THEN CALL dbcsr_copy_into_existing_sym(matrix_b, matrix_a) CALL timestop(handle) RETURN END IF CALL dbcsr_data_init(src_data) CALL dbcsr_data_init(dst_data) CALL dbcsr_data_new(src_data, data_type) CALL dbcsr_data_new(dst_data, data_type) CALL dbcsr_iterator_start(src_iter, matrix_a) CALL dbcsr_iterator_start(dst_iter, matrix_b) ! Iterate through the blocks of the source and destination ! matrix. There are three possibilities: 1. copy the data for ! blocks present in both; 2 skip source blocks not present in the ! target; 3 zero blocks not present in the source. IF (dbcsr_iterator_blocks_left(src_iter)) THEN CALL dbcsr_iterator_next_block(src_iter, src_row, src_col, src_data, & src_tr) ELSE src_row = 0; src_col = 0 END IF DO WHILE (dbcsr_iterator_blocks_left(dst_iter)) CALL dbcsr_iterator_next_block(dst_iter, dst_row, dst_col, dst_data, & dst_tr, row_size=row_size, col_size=col_size) ! Now find the source position that is greater or equal to the ! target one. I.e, skip blocks that the target doesn't have. rel = pos_relation(dst_row, dst_col, src_row, src_col) DO WHILE (rel .EQ. 1 .AND. dbcsr_iterator_blocks_left(src_iter)) CALL dbcsr_iterator_next_block(src_iter, src_row, src_col, & src_data, src_tr, row_size=src_rs, col_size=src_cs) rel = pos_relation(dst_row, dst_col, src_row, src_col) END DO SELECT CASE (rel) CASE (-1, 1) ! Target lags source or ran out of source CALL dbcsr_data_clear(dst_data) CASE (0) ! Copy the data IF (dbcsr_data_get_size(src_data) .NE. dbcsr_data_get_size(dst_data)) & DBCSR_ABORT("Block sizes not equal!") IF (src_tr .EQV. dst_tr) THEN CALL dbcsr_data_copyall(dst_data, src_data) ELSE CALL dbcsr_block_partial_copy(dst=dst_data, dst_tr=dst_tr, & dst_rs=row_size, dst_cs=col_size, & dst_r_lb=1, dst_c_lb=1, & src=src_data, src_tr=src_tr, & src_rs=src_rs, src_cs=src_cs, & src_r_lb=1, src_c_lb=1, & nrow=row_size, ncol=col_size) IF (neg_real) THEN CALL dbcsr_block_real_neg(dst_data, row_size, col_size) END IF IF (neg_imag) THEN CALL dbcsr_block_conjg(dst_data, row_size, col_size) END IF END IF CASE default DBCSR_ABORT("Trouble syncing iterators") END SELECT END DO CALL dbcsr_iterator_stop(src_iter) CALL dbcsr_iterator_stop(dst_iter) CALL dbcsr_data_clear_pointer(src_data) CALL dbcsr_data_clear_pointer(dst_data) CALL dbcsr_data_release(src_data) CALL dbcsr_data_release(dst_data) CALL timestop(handle) END SUBROUTINE dbcsr_copy_into_existing SUBROUTINE dbcsr_copy_into_existing_sym(matrix_b, matrix_a) !! copy a matrix, retaining current sparsity TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b !! target DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! source DBCSR matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_copy_into_existing_sym' INTEGER :: col_size, data_type, dst_col, dst_row, & handle, row_size, src_col, src_cs, & src_row, src_rs LOGICAL :: dst_tr, found, neg_imag, neg_real, src_tr TYPE(dbcsr_data_obj) :: dst_data, src_data TYPE(dbcsr_iterator) :: dst_iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_b) .NE. dbcsr_get_data_type(matrix_a)) & DBCSR_ABORT("Matrices have different data types.") data_type = dbcsr_get_data_type(matrix_b) IF (.NOT. dbcsr_has_symmetry(matrix_b) .OR. dbcsr_has_symmetry(matrix_a)) & DBCSR_ABORT("Must copy from non-symmetric to symmetric matrix.") neg_real = matrix_b%negate_real neg_imag = matrix_b%negate_imaginary CALL dbcsr_data_init(src_data) CALL dbcsr_data_init(dst_data) CALL dbcsr_data_new(src_data, data_type) CALL dbcsr_data_new(dst_data, data_type) CALL dbcsr_iterator_start(dst_iter, matrix_b) ! Iterate through the blocks of the destination matrix. For each ! one, try to find an appropriate source matrix block and copy it ! into the destination matrix. DO WHILE (dbcsr_iterator_blocks_left(dst_iter)) CALL dbcsr_iterator_next_block(dst_iter, dst_row, dst_col, dst_data, & dst_tr, row_size=row_size, col_size=col_size) src_row = dst_row src_col = dst_col IF (checker_tr(dst_row, dst_col)) & CALL swap(src_row, src_col) CALL dbcsr_get_block_p(matrix_a, src_row, src_col, src_data, src_tr, & found=found, row_size=src_rs, col_size=src_cs) IF (.NOT. found) THEN CALL dbcsr_data_clear(dst_data) ELSE IF (checker_tr(dst_row, dst_col)) THEN src_tr = .NOT. src_tr CALL swap(src_rs, src_cs) END IF CALL dbcsr_block_partial_copy(dst=dst_data, dst_tr=dst_tr, & dst_rs=row_size, dst_cs=col_size, & dst_r_lb=1, dst_c_lb=1, & src=src_data, src_tr=src_tr, & src_rs=src_rs, src_cs=src_cs, & src_r_lb=1, src_c_lb=1, & nrow=row_size, ncol=col_size) IF (neg_real .AND. checker_tr(dst_row, dst_col)) THEN CALL dbcsr_block_real_neg(dst_data, row_size, col_size) END IF IF (neg_imag .AND. checker_tr(dst_row, dst_col)) THEN CALL dbcsr_block_conjg(dst_data, row_size, col_size) END IF END IF END DO CALL dbcsr_iterator_stop(dst_iter) CALL dbcsr_data_clear_pointer(src_data) CALL dbcsr_data_clear_pointer(dst_data) CALL dbcsr_data_release(src_data) CALL dbcsr_data_release(dst_data) CALL timestop(handle) END SUBROUTINE dbcsr_copy_into_existing_sym ELEMENTAL FUNCTION pos_relation(row1, col1, row2, col2) RESULT(relation) !! Determines the relation between two matrix positions. INTEGER, INTENT(IN) :: row1, col1, row2, col2 INTEGER :: relation !! Relation between positions 1 and 2. 0: same -1: pos1 < pos2 1: pos1 > pos2 IF (row1 .LT. row2) THEN relation = -1 ELSEIF (row1 .GT. row2) THEN relation = 1 ELSE ! rows are equal, check column IF (col1 .LT. col2) THEN relation = -1 ELSEIF (col1 .GT. col2) THEN relation = 1 ELSE relation = 0 END IF END IF END FUNCTION pos_relation SUBROUTINE dbcsr_copy_submatrix(matrix_b, matrix_a, name, & block_row_bounds, block_column_bounds, & shallow_data) !! Copy a submatrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b !! target DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! source DBCSR matrix CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: name !! name of the new matrix INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: block_row_bounds, block_column_bounds !! rows to extract (array of size 2 holding the lower and upper inclusive bounds) !! columns to extract (array of size 2 holding the lower and upper inclusive bounds) LOGICAL, INTENT(IN), OPTIONAL :: shallow_data !! shallow data copy CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_copy_submatrix' INTEGER :: blk_p, col, handle, nblocks, new_blk, & old_blk, row INTEGER, ALLOCATABLE, DIMENSION(:) :: blkp_list, col_list, row_list LOGICAL :: shallow, tr TYPE(dbcsr_data_obj) :: data_block TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (PRESENT(shallow_data)) THEN shallow = shallow_data ELSE shallow = .FALSE. END IF ! Verify assumptions. IF (PRESENT(block_row_bounds)) THEN IF (SIZE(block_row_bounds) /= 2) & DBCSR_ABORT("Size of bounds specifier must be 2") END IF IF (PRESENT(block_column_bounds)) THEN IF (SIZE(block_column_bounds) /= 2) & DBCSR_ABORT("Size of bounds specifier must be 2") END IF ! Setup target matrix CALL dbcsr_create(matrix_b, name=name, template=matrix_a) CALL dbcsr_finalize(matrix_b) IF (.NOT. shallow) THEN ! Non-shallow copy uses the standard iterator on the source and ! block put on the target. ! !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (data_block, iter, row, col, tr) & !$OMP SHARED (matrix_a, matrix_b,& !$OMP block_row_bounds, block_column_bounds) CALL dbcsr_work_create(matrix_b, work_mutable=.FALSE.) CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, dbcsr_get_data_type(matrix_a)) CALL dbcsr_iterator_start(iter, matrix_a, dynamic=.TRUE., & dynamic_byrows=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_block, tr) ! Only keep the block if they are within the specified bounds. IF (PRESENT(block_row_bounds)) THEN IF (row .LT. block_row_bounds(1)) CYCLE IF (row .GT. block_row_bounds(2)) CYCLE END IF IF (PRESENT(block_column_bounds)) THEN IF (col .LT. block_column_bounds(1)) CYCLE IF (col .GT. block_column_bounds(2)) CYCLE END IF CALL dbcsr_put_block(matrix_b, row, col, data_block, transposed=tr) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) CALL dbcsr_finalize(matrix_b) !$OMP END PARALLEL ELSE ! For the shallow copy the source matrix data is referenced. CALL dbcsr_switch_data_area(matrix_b, matrix_a%data_area) nblocks = dbcsr_get_num_blocks(matrix_a) ! High estimate. ! Shallow copy goes through source's data blocks and inserts ! the only the ones corresponding to the submatrix specifier ! into the target. Block pointers must remain the same as in ! the source. ALLOCATE (row_list(nblocks), col_list(nblocks), blkp_list(nblocks)) ! CALL dbcsr_iterator_start(iter, matrix_a) new_blk = 1 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, & blk=old_blk, blk_p=blk_p) ! Only keep the block if they are within the specified bounds. IF (PRESENT(block_row_bounds)) THEN IF (row .LT. block_row_bounds(1)) CYCLE IF (row .GT. block_row_bounds(2)) CYCLE END IF IF (PRESENT(block_column_bounds)) THEN IF (col .LT. block_column_bounds(1)) CYCLE IF (col .GT. block_column_bounds(2)) CYCLE END IF row_list(new_blk) = row col_list(new_blk) = col blkp_list(new_blk) = blk_p new_blk = new_blk + 1 END DO new_blk = new_blk - 1 CALL dbcsr_iterator_stop(iter) CALL dbcsr_reserve_blocks(matrix_b, row_list(1:new_blk), & col_list(1:new_blk), blkp_list(1:new_blk)) END IF ! CALL timestop(handle) END SUBROUTINE dbcsr_copy_submatrix SUBROUTINE dbcsr_crop_matrix(matrix_b, matrix_a, & full_row_bounds, full_column_bounds, & shallow_data) !! Crop and copies a matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix_b !! target DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! source DBCSR matrix INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: full_row_bounds, full_column_bounds !! rows to extract (array of size 2 holding the lower and upper inclusive bounds) !! columns to extract (array of size 2 holding the lower and upper inclusive bounds) LOGICAL, INTENT(IN), OPTIONAL :: shallow_data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_crop_matrix' INTEGER :: col, f_col_f, f_row_f, handle, l_col_l, & l_row_l, row INTEGER, DIMENSION(2) :: block_col_bounds, block_row_bounds LOGICAL :: part_col, part_f_col, part_f_row, & part_l_col, part_l_row, part_row, & shallow, tr TYPE(dbcsr_data_obj) :: data_block TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) part_l_col = .FALSE. part_f_col = .FALSE. part_l_row = .FALSE. part_f_row = .FALSE. IF (PRESENT(shallow_data)) THEN shallow = shallow_data ELSE shallow = .FALSE. END IF block_row_bounds = 0 block_col_bounds = 0 part_col = .FALSE. part_row = .FALSE. ! ! If row bounds are present, they must be converted to block ! addressing. IF (PRESENT(full_row_bounds)) THEN IF (SIZE(full_row_bounds) /= 2) & DBCSR_ABORT("Size of bounds specifier must be 2") IF (full_row_bounds(1) < 0) & DBCSR_ABORT("Invalid first row bound.") IF (full_row_bounds(2) > dbcsr_nfullrows_total(matrix_a)) & DBCSR_ABORT("Invalid last row bound.") IF (full_row_bounds(1) .EQ. 0) THEN block_row_bounds(1) = 1 ELSE CALL find_block_of_element(full_row_bounds(1), block_row_bounds(1), & dbcsr_nblkrows_total(matrix_a), & dbcsr_row_block_offsets(matrix_a), & hint=0) part_f_row = array_get(dbcsr_row_block_offsets(matrix_a), block_row_bounds(1)) & .NE. full_row_bounds(1) END IF f_row_f = -7 IF (part_f_row) THEN ! Block offset of last cleared row f_row_f = full_row_bounds(1) - & array_get(dbcsr_row_block_offsets(matrix_a), block_row_bounds(1)) END IF IF (full_row_bounds(2) .EQ. 0) THEN block_row_bounds(2) = dbcsr_nblkrows_total(matrix_a) ELSE CALL find_block_of_element(full_row_bounds(2), block_row_bounds(2), & dbcsr_nblkrows_total(matrix_a), & dbcsr_row_block_offsets(matrix_a), & hint=0) part_l_row = array_get(dbcsr_row_block_offsets(matrix_a), block_row_bounds(2) + 1) - 1 & .NE. full_row_bounds(2) END IF ! Block offset of first cleared row l_row_l = -7 IF (part_l_row) THEN l_row_l = 2 + full_row_bounds(2) - & array_get(dbcsr_row_block_offsets(matrix_a), block_row_bounds(2)) END IF part_row = part_f_row .OR. part_l_row END IF ! ! If column bounds are present, they must be converted to block ! addressing. IF (PRESENT(full_column_bounds)) THEN IF (SIZE(full_column_bounds) /= 2) & DBCSR_ABORT("Size of bounds specifier must be 2") IF (full_column_bounds(1) < 0) & DBCSR_ABORT("Invalid first column bound.") IF (full_column_bounds(2) > dbcsr_nfullcols_total(matrix_a)) & DBCSR_ABORT("Invalid last column bound.") IF (full_column_bounds(1) .EQ. 0) THEN block_col_bounds(1) = 1 ELSE CALL find_block_of_element(full_column_bounds(1), block_col_bounds(1), & dbcsr_nblkcols_total(matrix_a), & dbcsr_col_block_offsets(matrix_a), & hint=0) part_f_col = array_get(dbcsr_col_block_offsets(matrix_a), block_col_bounds(1)) & .NE. full_column_bounds(1) END IF f_col_f = -7 IF (part_f_col) THEN ! Block offset of last cleared column f_col_f = full_column_bounds(1) - & array_get(dbcsr_col_block_offsets(matrix_a), block_col_bounds(1)) END IF IF (full_column_bounds(2) .EQ. 0) THEN block_col_bounds(2) = dbcsr_nblkcols_total(matrix_a) ELSE CALL find_block_of_element(full_column_bounds(2), block_col_bounds(2), & dbcsr_nblkcols_total(matrix_a), & dbcsr_col_block_offsets(matrix_a), & hint=0) part_l_col = array_get(dbcsr_col_block_offsets(matrix_a), block_col_bounds(2) + 1) - 1 & .NE. full_column_bounds(2) END IF l_col_l = -7 IF (part_l_col) THEN ! Block offset of first cleared column l_col_l = 2 + full_column_bounds(2) - & array_get(dbcsr_col_block_offsets(matrix_a), block_col_bounds(2)) END IF part_col = part_f_col .OR. part_l_col END IF ! ! First copy the blocks then perform the intra-block zeroing. CALL dbcsr_copy_submatrix(matrix_b, matrix_a, & block_row_bounds=block_row_bounds, & block_column_bounds=block_col_bounds, & shallow_data=shallow) IF (part_row .OR. part_col) THEN !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (data_block, iter, row, col, tr) & !$OMP SHARED (matrix_b,& !$OMP part_row, part_f_row, part_l_row, f_row_f, l_row_l, & !$OMP part_col, part_f_col, part_l_col, f_col_f, l_col_l,& !$OMP block_row_bounds, block_col_bounds) CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix_b))) CALL dbcsr_iterator_start(iter, matrix_b, & dynamic=.TRUE., dynamic_byrows=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_block, tr) IF (part_row) THEN IF (row .LT. block_row_bounds(1)) CYCLE IF (row .GT. block_row_bounds(2)) CYCLE END IF IF (part_col) THEN IF (col .LT. block_col_bounds(1)) CYCLE IF (col .GT. block_col_bounds(2)) CYCLE END IF IF (part_row) THEN IF (part_f_row .AND. row .EQ. block_row_bounds(1)) THEN CALL dbcsr_data_clear(data_block, ub=f_row_f, tr=tr) END IF IF (part_l_row .AND. row .EQ. block_row_bounds(2)) THEN CALL dbcsr_data_clear(data_block, lb=l_row_l, tr=tr) END IF END IF IF (part_col) THEN IF (part_f_col .AND. col .EQ. block_col_bounds(1)) THEN CALL dbcsr_data_clear(data_block, ub2=f_col_f, tr=tr) END IF IF (part_l_col .AND. col .EQ. block_col_bounds(2)) THEN CALL dbcsr_data_clear(data_block, lb2=l_col_l, tr=tr) END IF END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) CALL dbcsr_finalize(matrix_b) !$OMP END PARALLEL END IF ! CALL timestop(handle) END SUBROUTINE dbcsr_crop_matrix SUBROUTINE dbcsr_triu(matrix_a) !! triu of a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! the matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_triu' INTEGER :: blk, blk_nze, col, col_size, handle, i, & j, row, row_size LOGICAL :: tr REAL(dp), DIMENSION(:, :), POINTER :: DATA TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) CALL dbcsr_iterator_start(iter, matrix_a) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, DATA, tr, & block_number=blk, row_size=row_size, col_size=col_size) blk_nze = row_size*col_size IF (row .GT. col) CALL dbcsr_remove_block(matrix_a, row, col, blk_nze, blk) IF (row .EQ. col) THEN DO j = 1, col_size DO i = j + 1, row_size DATA(i, j) = 0.0_dp END DO END DO END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_finalize(matrix_a) CALL timestop(handle) END SUBROUTINE dbcsr_triu SUBROUTINE dbcsr_filter_anytype(matrix, eps, method, & use_absolute, filter_diag) !! filter a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! the matrix TYPE(dbcsr_scalar_type), INTENT(IN) :: eps !! the threshold INTEGER, INTENT(IN), OPTIONAL :: method !! how the matrix is filtered LOGICAL, INTENT(in), OPTIONAL :: use_absolute, filter_diag !! NYI CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_filter_anytype' COMPLEX(KIND=real_4), DIMENSION(:), POINTER :: data_c COMPLEX(KIND=real_8), DIMENSION(:), POINTER :: data_z INTEGER :: blk, blk_nze, col, col_size, handle, & my_method, row, row_size, data_type LOGICAL :: gt0, my_filter_diag, tr REAL(KIND=real_4) :: nrm_s REAL(KIND=real_4), DIMENSION(:), POINTER :: data_s REAL(KIND=real_8) :: my_absolute, nrm_d REAL(KIND=real_8), DIMENSION(:), POINTER :: data_d TYPE(dbcsr_iterator) :: iter REAL(KIND=real_8), EXTERNAL :: DZNRM2 #if defined (__ACCELERATE) REAL(KIND=real_8), EXTERNAL :: SCNRM2 #else REAL(KIND=real_4), EXTERNAL :: SCNRM2 #endif ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) my_method = dbcsr_filter_frobenius IF (PRESENT(method)) my_method = method my_absolute = 1.0_dp IF (PRESENT(use_absolute)) my_absolute = dbcsr_maxabs(matrix) my_filter_diag = .TRUE. IF (PRESENT(filter_diag)) my_filter_diag = filter_diag SELECT CASE (eps%data_type) CASE (dbcsr_type_real_4) gt0 = eps%r_sp .GT. 0.0_real_4 CASE (dbcsr_type_real_8) gt0 = eps%r_dp .GT. 0.0_real_8 CASE (dbcsr_type_complex_4) gt0 = ABS(eps%c_sp) .GT. 0.0_real_4 CASE (dbcsr_type_complex_8) gt0 = ABS(eps%c_dp) .GT. 0.0_real_8 CASE default gt0 = .FALSE. END SELECT IF (gt0) THEN data_type = dbcsr_get_data_type(matrix) !$OMP PARALLEL DEFAULT(NONE) PRIVATE(iter,row,col,data_s,data_d,data_c,data_z,tr, & !$OMP blk,row_size,col_size,blk_nze,nrm_d,nrm_s) & !$OMP SHARED(my_method,my_absolute,eps,matrix,data_type) CALL dbcsr_iterator_start(iter, matrix, contiguous_pointers=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL dbcsr_iterator_next_block(iter, row, col, data_s, tr, blk, & row_size, col_size) blk_nze = row_size*col_size IF (blk_nze .EQ. 0) CYCLE ! Skip empty blocks SELECT CASE (my_method) CASE (dbcsr_filter_frobenius) ! ! Frobenius based nrm_s = norm2(data_s) IF (nrm_s .LT. my_absolute*eps%r_sp) & CALL dbcsr_remove_block(matrix, row, col, blk_nze, blk) CASE DEFAULT DBCSR_ABORT("Only Frobenius based filtering") END SELECT CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, data_d, tr, blk, & row_size, col_size) blk_nze = row_size*col_size IF (blk_nze .EQ. 0) CYCLE ! Skip empty blocks SELECT CASE (my_method) CASE (dbcsr_filter_frobenius) ! ! Frobenius based nrm_d = norm2(data_d) IF (nrm_d .LT. my_absolute*eps%r_dp) & CALL dbcsr_remove_block(matrix, row, col, blk_nze, blk) CASE DEFAULT DBCSR_ABORT("Only Frobenius based filtering") END SELECT CASE (dbcsr_type_complex_4) CALL dbcsr_iterator_next_block(iter, row, col, data_c, tr, blk, & row_size, col_size) blk_nze = row_size*col_size IF (blk_nze .EQ. 0) CYCLE ! Skip empty blocks SELECT CASE (my_method) CASE (dbcsr_filter_frobenius) ! ! Frobenius based nrm_d = SCNRM2(SIZE(data_c), data_c(1), 1) IF (nrm_d .LT. my_absolute*eps%r_dp) & CALL dbcsr_remove_block(matrix, row, col, blk_nze, blk) CASE DEFAULT DBCSR_ABORT("Only Frobenius based filtering") END SELECT CASE (dbcsr_type_complex_8) CALL dbcsr_iterator_next_block(iter, row, col, data_z, tr, blk, & row_size, col_size) blk_nze = row_size*col_size IF (blk_nze .EQ. 0) CYCLE ! Skip empty blocks SELECT CASE (my_method) CASE (dbcsr_filter_frobenius) ! ! Frobenius based nrm_d = DZNRM2(SIZE(data_z), data_z(1), 1) IF (nrm_d .LT. my_absolute*eps%r_dp) & CALL dbcsr_remove_block(matrix, row, col, blk_nze, blk) CASE DEFAULT DBCSR_ABORT("Only Frobenius based filtering") END SELECT CASE DEFAULT DBCSR_ABORT("Wrong data type") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_finalize(matrix, reshuffle=.TRUE.) !$OMP END PARALLEL CALL dbcsr_index_compact(matrix) END IF CALL timestop(handle) END SUBROUTINE dbcsr_filter_anytype SUBROUTINE dbcsr_norm_scalar(matrix, which_norm, norm_scalar) !! compute a norm of a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! the matrix INTEGER, INTENT(IN) :: which_norm REAL(KIND=real_8), INTENT(OUT) :: norm_scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_norm_scalar' INTEGER :: handle ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) SELECT CASE (which_norm) CASE (dbcsr_norm_frobenius) norm_scalar = dbcsr_frobenius_norm(matrix) CASE (dbcsr_norm_maxabsnorm) norm_scalar = dbcsr_maxabs(matrix) CASE (dbcsr_norm_gershgorin) norm_scalar = dbcsr_gershgorin_norm(matrix) CASE DEFAULT DBCSR_ABORT("this norm is NYI") END SELECT CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_norm_r8_vec(matrix, which_norm, norm_vector) TYPE(dbcsr_type), INTENT(INOUT) :: matrix INTEGER, INTENT(IN) :: which_norm REAL(KIND=real_8), DIMENSION(:), INTENT(OUT), & TARGET, CONTIGUOUS :: norm_vector REAL(KIND=real_8), DIMENSION(:), POINTER, CONTIGUOUS :: v_p TYPE(dbcsr_data_obj) :: norm_vector_a CALL dbcsr_data_init(norm_vector_a) CALL dbcsr_data_new(norm_vector_a, dbcsr_type_real_8) v_p => norm_vector CALL dbcsr_data_set_pointer(norm_vector_a, v_p) CALL dbcsr_norm_vec(matrix, which_norm, norm_vector_a) CALL dbcsr_data_clear_pointer(norm_vector_a) CALL dbcsr_data_release(norm_vector_a) END SUBROUTINE dbcsr_norm_r8_vec SUBROUTINE dbcsr_norm_vec(matrix, which_norm, norm_vector) !! compute the column norms of the dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! the matrix INTEGER, INTENT(IN) :: which_norm TYPE(dbcsr_data_obj), INTENT(INOUT) :: norm_vector CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_norm_vec' INTEGER :: blk, col, col_offset, i, j, row, & row_offset, handle LOGICAL :: tr TYPE(dbcsr_data_obj) :: data_a TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) SELECT CASE (which_norm) CASE (dbcsr_norm_column) IF (dbcsr_data_get_type(norm_vector) /= dbcsr_get_data_type(matrix)) & DBCSR_ABORT("Mismatched vector/matrix data types") IF (dbcsr_has_symmetry(matrix)) THEN IF (dbcsr_data_get_size(norm_vector) < dbcsr_nfullrows_total(matrix)) & DBCSR_ABORT("Passed vector too small") END IF IF (dbcsr_data_get_size(norm_vector) < dbcsr_nfullcols_total(matrix)) & DBCSR_ABORT("Passed vector too small") CALL dbcsr_data_init(data_a) CALL dbcsr_data_new(data_a, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix))) CALL dbcsr_data_clear(norm_vector) CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_a, tr, & blk, row_offset=row_offset, col_offset=col_offset) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) IF (dbcsr_has_symmetry(matrix) .AND. row .NE. col) THEN DO j = 1, SIZE(data_a%d%r2_sp, 2) DO i = 1, SIZE(data_a%d%r2_sp, 1) norm_vector%d%r_sp(col_offset + j - 1) & = norm_vector%d%r_sp(col_offset + j - 1) & + data_a%d%r2_sp(i, j)**2 norm_vector%d%r_sp(row_offset + i - 1) & = norm_vector%d%r_sp(row_offset + i - 1) & + data_a%d%r2_sp(i, j)**2 END DO END DO ELSE DO j = 1, SIZE(data_a%d%r2_sp, 2) DO i = 1, SIZE(data_a%d%r2_sp, 1) norm_vector%d%r_sp(col_offset + j - 1) & = norm_vector%d%r_sp(col_offset + j - 1) & + data_a%d%r2_sp(i, j)*data_a%d%r2_sp(i, j) END DO END DO END IF CASE (dbcsr_type_real_8) IF (dbcsr_has_symmetry(matrix) .AND. row .NE. col) THEN DO j = 1, SIZE(data_a%d%r2_dp, 2) DO i = 1, SIZE(data_a%d%r2_dp, 1) norm_vector%d%r_dp(col_offset + j - 1) & = norm_vector%d%r_dp(col_offset + j - 1) & + data_a%d%r2_dp(i, j)**2 norm_vector%d%r_dp(row_offset + i - 1) & = norm_vector%d%r_dp(row_offset + i - 1) & + data_a%d%r2_dp(i, j)**2 END DO END DO ELSE DO j = 1, SIZE(data_a%d%r2_dp, 2) DO i = 1, SIZE(data_a%d%r2_dp, 1) norm_vector%d%r_dp(col_offset + j - 1) & = norm_vector%d%r_dp(col_offset + j - 1) & + data_a%d%r2_dp(i, j)*data_a%d%r2_dp(i, j) END DO END DO END IF CASE DEFAULT DBCSR_ABORT("Only real values") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_a) CALL dbcsr_data_release(data_a) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) CALL mp_sum(norm_vector%d%r_sp, & dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) norm_vector%d%r_sp = SQRT(norm_vector%d%r_sp) CASE (dbcsr_type_real_8) CALL mp_sum(norm_vector%d%r_dp, & dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) norm_vector%d%r_dp = SQRT(norm_vector%d%r_dp) END SELECT CASE DEFAULT DBCSR_ABORT("this norm is NYI") END SELECT CALL timestop(handle) END SUBROUTINE dbcsr_norm_vec FUNCTION dbcsr_gershgorin_norm(matrix) RESULT(norm) !! compute a norm of a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! the matrix REAL(KIND=real_8) :: norm CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_gershgorin_norm' COMPLEX(KIND=real_4), DIMENSION(:, :), POINTER :: data_c COMPLEX(KIND=real_8), DIMENSION(:, :), POINTER :: data_z INTEGER :: blk, col, col_offset, handle, i, j, nc, & nr, row, row_offset LOGICAL :: any_sym, tr REAL(KIND=real_4), DIMENSION(:, :), POINTER :: data_r REAL(KIND=real_8), DIMENSION(:, :), POINTER :: data_d REAL(real_8), ALLOCATABLE, DIMENSION(:) :: buff_d TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) nr = dbcsr_nfullrows_total(matrix) nc = dbcsr_nfullcols_total(matrix) any_sym = dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_symmetric .OR. & dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_antisymmetric IF (nr .NE. nc) & DBCSR_ABORT("not a square matrix") norm = 0.0_dp ALLOCATE (buff_d(nr)) buff_d = 0.0_dp CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) CALL dbcsr_iterator_next_block(iter, row, col, data_r, tr, blk, & row_offset=row_offset, col_offset=col_offset) DO j = 1, SIZE(data_r, 2) DO i = 1, SIZE(data_r, 1) buff_d(row_offset + i - 1) = buff_d(row_offset + i - 1) + ABS(data_r(i, j)) IF (any_sym .AND. row .NE. col) & buff_d(col_offset + j - 1) = buff_d(col_offset + j - 1) + ABS(data_r(i, j)) END DO END DO CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, data_d, tr, blk, & row_offset=row_offset, col_offset=col_offset) DO j = 1, SIZE(data_d, 2) DO i = 1, SIZE(data_d, 1) buff_d(row_offset + i - 1) = buff_d(row_offset + i - 1) + ABS(data_d(i, j)) IF (any_sym .AND. row .NE. col) & buff_d(col_offset + j - 1) = buff_d(col_offset + j - 1) + ABS(data_d(i, j)) END DO END DO CASE (dbcsr_type_complex_4) CALL dbcsr_iterator_next_block(iter, row, col, data_c, tr, blk, & row_offset=row_offset, col_offset=col_offset) DO j = 1, SIZE(data_c, 2) DO i = 1, SIZE(data_c, 1) buff_d(row_offset + i - 1) = buff_d(row_offset + i - 1) + ABS(data_c(i, j)) IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") ! buff_d(col_offset+j-1) = buff_d(col_offset+j-1) + ABS(data_c(i,j)) END DO END DO CASE (dbcsr_type_complex_8) CALL dbcsr_iterator_next_block(iter, row, col, data_z, tr, blk, & row_offset=row_offset, col_offset=col_offset) DO j = 1, SIZE(data_z, 2) DO i = 1, SIZE(data_z, 1) buff_d(row_offset + i - 1) = buff_d(row_offset + i - 1) + ABS(data_z(i, j)) IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") ! buff_d(col_offset+j-1) = buff_d(col_offset+j-1) + ABS(data_z(i,j)) END DO END DO CASE DEFAULT DBCSR_ABORT("Wrong data type") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL mp_sum(buff_d, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) norm = MAXVAL(buff_d) DEALLOCATE (buff_d) CALL timestop(handle) END FUNCTION dbcsr_gershgorin_norm FUNCTION dbcsr_maxabs(matrix) RESULT(norm) !! compute a norm of a dbcsr matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! the matrix REAL(real_8) :: norm COMPLEX(KIND=real_4), DIMENSION(:, :), POINTER :: data_c COMPLEX(KIND=real_8), DIMENSION(:, :), POINTER :: data_z INTEGER :: blk, col, row LOGICAL :: tr REAL(KIND=real_4), DIMENSION(:, :), POINTER :: data_r REAL(KIND=real_8), DIMENSION(:, :), POINTER :: data_d TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- norm = 0.0_dp CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) CALL dbcsr_iterator_next_block(iter, row, col, data_r, tr, blk) norm = MAX(norm, REAL(MAXVAL(ABS(data_r)), dp)) CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, data_d, tr, blk) norm = MAX(norm, MAXVAL(ABS(data_d))) CASE (dbcsr_type_complex_4) CALL dbcsr_iterator_next_block(iter, row, col, data_c, tr, blk) norm = MAX(norm, REAL(MAXVAL(ABS(data_c)), dp)) CASE (dbcsr_type_complex_8) CALL dbcsr_iterator_next_block(iter, row, col, data_z, tr, blk) norm = MAX(norm, MAXVAL(ABS(data_z))) CASE DEFAULT DBCSR_ABORT("Wrong data type") END SELECT END DO CALL dbcsr_iterator_stop(iter) CALL mp_max(norm, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) END FUNCTION dbcsr_maxabs FUNCTION dbcsr_frobenius_norm(matrix, local) RESULT(norm) !! compute a norm of a dbcsr matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! the matrix LOGICAL, INTENT(in), OPTIONAL :: local REAL(KIND=real_8) :: norm CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_frobenius_norm' COMPLEX(KIND=real_4), DIMENSION(:, :), POINTER :: data_c COMPLEX(KIND=real_8), DIMENSION(:, :), POINTER :: data_z INTEGER :: blk, col, handle, row LOGICAL :: any_sym, my_local, tr REAL(KIND=real_4), DIMENSION(:, :), POINTER :: data_r REAL(KIND=real_8), DIMENSION(:, :), POINTER :: data_d REAL(real_8) :: fac TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) my_local = .FALSE. IF (PRESENT(local)) my_local = local any_sym = dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_symmetric .OR. & dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_antisymmetric norm = 0.0_dp CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) CALL dbcsr_iterator_next_block(iter, row, col, data_r, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) fac = 2.0_dp norm = norm + fac*SUM(data_r**2) CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, data_d, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) fac = 2.0_dp norm = norm + fac*SUM(data_d**2) CASE (dbcsr_type_complex_4) CALL dbcsr_iterator_next_block(iter, row, col, data_c, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") norm = norm + fac*REAL(SUM(CONJG(data_c)*data_c), KIND=real_8) CASE (dbcsr_type_complex_8) CALL dbcsr_iterator_next_block(iter, row, col, data_z, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") norm = norm + fac*REAL(SUM(CONJG(data_z)*data_z), KIND=real_8) CASE DEFAULT DBCSR_ABORT("Wrong data type") END SELECT END DO CALL dbcsr_iterator_stop(iter) IF (.NOT. my_local) CALL mp_sum(norm, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) norm = SQRT(norm) CALL timestop(handle) END FUNCTION dbcsr_frobenius_norm SUBROUTINE dbcsr_sum_replicated(matrix) !! Sums blocks in a replicated dbcsr matrix, which has the same structure on all ranks. TYPE(dbcsr_type), INTENT(inout) :: matrix !! dbcsr matrix to operate on CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_sum_replicated' INTEGER :: handle, index_checksum, mynode, & numnodes INTEGER, ALLOCATABLE, DIMENSION(:) :: all_checksums TYPE(dbcsr_mp_obj) :: mp TYPE(mp_comm_type) :: comm ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) mp = dbcsr_distribution_mp(dbcsr_distribution(matrix)) comm = dbcsr_mp_group(mp) numnodes = dbcsr_mp_numnodes(mp) mynode = dbcsr_mp_mynode(mp) ! ALLOCATE (all_checksums(numnodes)) CALL dbcsr_index_checksum(matrix, index_checksum) CALL mp_allgather(index_checksum, all_checksums, comm) ! IF (.NOT. ALL(all_checksums .EQ. index_checksum)) & DBCSR_ABORT("Replicated matrices do not all have the same index structure.") ! SELECT CASE (dbcsr_data_get_type(matrix%data_area)) CASE (dbcsr_type_real_4) CALL mp_sum(matrix%data_area%d%r_sp, comm) CASE (dbcsr_type_real_8) CALL mp_sum(matrix%data_area%d%r_dp, comm) CASE (dbcsr_type_complex_4) CALL mp_sum(matrix%data_area%d%c_sp, comm) CASE (dbcsr_type_complex_8) CALL mp_sum(matrix%data_area%d%c_dp, comm) CASE default DBCSR_ABORT("Incorrect data type") END SELECT ! CALL timestop(handle) END SUBROUTINE dbcsr_sum_replicated FUNCTION dbcsr_block_in_limits(row, col, block_row_limits, block_column_limits) !! check if a block is not in the limits INTEGER, INTENT(in) :: row, col INTEGER, DIMENSION(2), INTENT(in), OPTIONAL :: block_row_limits, block_column_limits LOGICAL :: dbcsr_block_in_limits dbcsr_block_in_limits = .TRUE. IF (PRESENT(block_row_limits)) THEN IF (row .LT. block_row_limits(1)) dbcsr_block_in_limits = .FALSE. IF (row .GT. block_row_limits(2)) dbcsr_block_in_limits = .FALSE. END IF IF (PRESENT(block_column_limits)) THEN IF (col .LT. block_column_limits(1)) dbcsr_block_in_limits = .FALSE. IF (col .GT. block_column_limits(2)) dbcsr_block_in_limits = .FALSE. END IF END FUNCTION dbcsr_block_in_limits SUBROUTINE dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, & nfullrows_total, nfullcols_total, & nblkrows_local, nblkcols_local, & nfullrows_local, nfullcols_local, & my_prow, my_pcol, & local_rows, local_cols, proc_row_dist, proc_col_dist, & row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, data_area, & matrix_type, data_type, group) !! Gets information about a matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to query INTEGER, INTENT(OUT), OPTIONAL :: nblkrows_total, nblkcols_total, nfullrows_total, & nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, & my_prow, my_pcol INTEGER, DIMENSION(:), OPTIONAL, POINTER :: local_rows, local_cols, proc_row_dist, & proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset TYPE(dbcsr_distribution_obj), INTENT(OUT), & OPTIONAL :: distribution !! the data distribution of the matrix CHARACTER(len=*), INTENT(OUT), OPTIONAL :: name !! matrix name TYPE(dbcsr_data_obj), INTENT(OUT), OPTIONAL :: data_area !! data_area CHARACTER, OPTIONAL :: matrix_type !! matrix type (regular, symmetric, see dbcsr_types.F for values) INTEGER, OPTIONAL :: data_type !! data type (single/double precision real/complex) TYPE(mp_comm_type), INTENT(OUT), OPTIONAL :: group ! --------------------------------------------------------------------------- !vw avoid massive printing of warnings !DBCSR_WARN("Invalid matrix") IF (PRESENT(nblkrows_total)) nblkrows_total = matrix%nblkrows_total IF (PRESENT(nblkcols_total)) nblkcols_total = matrix%nblkcols_total IF (PRESENT(nfullrows_total)) nfullrows_total = matrix%nfullrows_total IF (PRESENT(nfullcols_total)) nfullcols_total = matrix%nfullcols_total IF (PRESENT(nblkrows_local)) nblkrows_local = matrix%nblkrows_local IF (PRESENT(nblkcols_local)) nblkcols_local = matrix%nblkcols_local IF (PRESENT(nfullrows_local)) nfullrows_local = matrix%nfullrows_local IF (PRESENT(nfullcols_local)) nfullcols_local = matrix%nfullcols_local IF (PRESENT(row_blk_size)) row_blk_size => array_data(matrix%row_blk_size) IF (PRESENT(col_blk_size)) col_blk_size => array_data(matrix%col_blk_size) IF (PRESENT(row_blk_offset)) row_blk_offset => array_data(matrix%row_blk_offset) IF (PRESENT(col_blk_offset)) col_blk_offset => array_data(matrix%col_blk_offset) IF (PRESENT(distribution)) distribution = matrix%dist IF (PRESENT(name)) name = matrix%name IF (PRESENT(data_area)) data_area = matrix%data_area IF (PRESENT(data_type)) data_type = matrix%data_type IF (PRESENT(local_rows)) local_rows => dbcsr_distribution_local_rows(matrix%dist) IF (PRESENT(local_cols)) local_cols => dbcsr_distribution_local_cols(matrix%dist) IF (PRESENT(proc_row_dist)) proc_row_dist => dbcsr_distribution_row_dist(matrix%dist) IF (PRESENT(proc_col_dist)) proc_col_dist => dbcsr_distribution_col_dist(matrix%dist) IF (PRESENT(my_prow)) my_prow = dbcsr_mp_myprow(dbcsr_distribution_mp(matrix%dist)) IF (PRESENT(my_pcol)) my_pcol = dbcsr_mp_mypcol(dbcsr_distribution_mp(matrix%dist)) IF (PRESENT(matrix_type)) matrix_type = dbcsr_get_matrix_type(matrix) IF (PRESENT(group)) group = dbcsr_mp_group(matrix%dist%d%mp_env) ! a shortcut !IF (PRESENT(matrix_type)) THEN ! matrix_type = dbcsr_get_matrix_type(matrix) ! IF (matrix_type .EQ. dbcsr_type_invalid) & ! DBCSR_ABORT("Incorrect symmetry") !ENDIF END SUBROUTINE dbcsr_get_info FUNCTION dbcsr_may_be_dense(matrix, occ_thresh) RESULT(may_be_dense) !! Returns whether the matrix could be represented in a dense form TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix REAL(real_8), INTENT(in) :: occ_thresh LOGICAL :: may_be_dense !! use the mutable and not append-only working structures REAL(real_8) :: occ ! --------------------------------------------------------------------------- occ = dbcsr_get_occupation(matrix) may_be_dense = .NOT. (occ .LT. occ_thresh) ! make sure every proc sees the same CALL mp_sum(may_be_dense, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) END FUNCTION dbcsr_may_be_dense FUNCTION dbcsr_get_occupation(matrix) RESULT(occupation) !! Returns the occupation of the matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix from which to get the occupation REAL(KIND=real_8) :: occupation INTEGER :: nfullcols, nfullrows INTEGER(KIND=int_8) :: nze_global INTEGER, DIMENSION(:), POINTER :: row_blk_size nze_global = matrix%nze CALL mp_sum(nze_global, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) nfullrows = dbcsr_nfullrows_total(matrix) nfullcols = dbcsr_nfullcols_total(matrix) row_blk_size => array_data(matrix%row_blk_size) IF (nfullrows .NE. 0 .AND. nfullcols .NE. 0) THEN IF (dbcsr_has_symmetry(matrix)) THEN IF (2*nze_global .EQ. & (INT(nfullrows, KIND=int_8)*INT(nfullrows + 1, KIND=int_8) + SUM(row_blk_size*(row_blk_size - 1)))) THEN occupation = 1.0_real_8 ELSE occupation = 2.0_real_8*REAL(nze_global, real_8)/ & (REAL(nfullrows, real_8)*REAL(nfullrows + 1, real_8) + & SUM(REAL(row_blk_size, real_8)*REAL(row_blk_size - 1, real_8))) END IF ELSE IF (nze_global .EQ. INT(nfullrows, KIND=int_8)*INT(nfullcols, KIND=int_8)) THEN occupation = 1.0_real_8 ELSE occupation = REAL(nze_global, real_8)/(REAL(nfullrows, real_8)*REAL(nfullcols, real_8)) END IF END IF ELSE occupation = 0.0_real_8 END IF END FUNCTION dbcsr_get_occupation SUBROUTINE dbcsr_clear(matrix) !! Clear a matrix (remove all blocks) TYPE(dbcsr_type), INTENT(INOUT) :: matrix TYPE(dbcsr_type) :: matrix_tmp CALL dbcsr_create(matrix_tmp, matrix) CALL dbcsr_release(matrix) matrix = matrix_tmp END SUBROUTINE SUBROUTINE dbcsr_trace_sd(matrix_a, trace) !! Trace of DBCSR matrices TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! DBCSR matrices REAL(kind=real_8), INTENT(INOUT) :: trace !! the trace of the product of the matrices CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_trace_sd' INTEGER :: handle REAL(kind=real_4) :: trace_4 CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_8) THEN CALL dbcsr_trace_d(matrix_a, trace) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4) THEN trace_4 = 0.0_real_4 CALL dbcsr_trace_s(matrix_a, trace_4) trace = REAL(trace_4, real_8) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_trace_sd SUBROUTINE dbcsr_dot_sd(matrix_a, matrix_b, trace) !! Dot product of DBCSR matrices !! \result the dot product of the matrices TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b !! DBCSR matrices !! DBCSR matrices REAL(kind=real_8), INTENT(INOUT) :: trace CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_dot_sd' INTEGER :: handle REAL(kind=real_4) :: trace_4 CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_8 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_8) THEN CALL dbcsr_dot_d(matrix_a, matrix_b, trace) ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. & dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4) THEN trace_4 = 0.0_real_4 CALL dbcsr_dot_s(matrix_a, matrix_b, trace_4) trace = REAL(trace_4, real_8) ELSE DBCSR_ABORT("Invalid combination of data type, NYI") END IF CALL timestop(handle) END SUBROUTINE dbcsr_dot_sd #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE dbcsr_trace_${nametype1}$ (matrix_a, trace) !! traces a DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_a !! DBCSR matrix ${type1}$, INTENT(INOUT) :: trace !! the trace of the matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_trace_${nametype1}$' INTEGER :: a_blk, a_col, a_col_size, & a_nze, a_row, a_row_size, i, & mynode, error_handle INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size, & row_dist, col_dist ${type1}$, DIMENSION(:), POINTER :: a_data, data_p INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_distribution_obj) :: dist ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) row_blk_size => array_data(matrix_a%row_blk_size) col_blk_size => array_data(matrix_a%col_blk_size) IF (dbcsr_get_data_type(matrix_a) /= ${dkind1}$) & DBCSR_ABORT("Incompatible data types") CALL dbcsr_get_data(matrix_a%data_area, data_p) dist = dbcsr_distribution(matrix_a) mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(dist)) pgrid => dbcsr_mp_pgrid(dbcsr_distribution_mp(dist)) row_dist => dbcsr_distribution_row_dist(dist) col_dist => dbcsr_distribution_col_dist(dist) ! ! let's go trace = REAL(0.0, ${kind1}$) DO a_row = 1, matrix_a%nblkrows_total a_row_size = row_blk_size(a_row) DO a_blk = matrix_a%row_p(a_row) + 1, matrix_a%row_p(a_row + 1) IF (a_blk .EQ. 0) CYCLE a_col = matrix_a%col_i(a_blk) IF (a_col .ne. a_row) CYCLE ! We must skip non-local blocks in a replicated matrix. IF (matrix_a%replication_type .NE. dbcsr_repl_full) THEN IF (mynode .NE. checker_square_proc(a_row, a_col, pgrid, row_dist, col_dist)) & CYCLE END IF a_col_size = col_blk_size(a_col) IF (a_row_size .NE. a_col_size) & DBCSR_ABORT("is that a square matrix?") a_nze = a_row_size**2 a_data => pointer_view(data_p, ABS(matrix_a%blk_p(a_blk)), & ABS(matrix_a%blk_p(a_blk)) + a_nze - 1) !data_a => matrix_a%data(ABS(matrix_a%blk_p(a_blk)):ABS(matrix_a%blk_p(a_blk))+a_nze-1) ! ! let's trace the block DO i = 1, a_row_size trace = trace + a_data((i - 1)*a_row_size + i) END DO END DO ! a_col END DO ! a_row ! ! summe CALL mp_sum(trace, dbcsr_mp_group(dbcsr_distribution_mp(matrix_a%dist))) CALL timestop(error_handle) END SUBROUTINE dbcsr_trace_${nametype1}$ SUBROUTINE dbcsr_dot_${nametype1}$ (matrix_a, matrix_b, trace) !! Dot product of DBCSR matrices TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b !! DBCSR matrices !! DBCSR matrices ${type1}$, INTENT(INOUT) :: trace !! the trace of the product of the matrices INTEGER :: a_blk, a_col, a_col_size, a_row_size, b_blk, b_col_size, & b_frst_blk, b_last_blk, b_row_size, nze, row, a_beg, a_end, b_beg, b_end CHARACTER :: matrix_a_type, matrix_b_type INTEGER, DIMENSION(:), POINTER :: a_col_blk_size, & a_row_blk_size, & b_col_blk_size, b_row_blk_size ${type1}$ :: sym_fac, fac LOGICAL :: found, matrix_a_symm, matrix_b_symm ${type1}$, DIMENSION(:), POINTER :: a_data, b_data ! --------------------------------------------------------------------------- IF (matrix_a%replication_type .NE. dbcsr_repl_none & .OR. matrix_b%replication_type .NE. dbcsr_repl_none) & DBCSR_ABORT("Trace of product of replicated matrices not yet possible.") sym_fac = REAL(1.0, ${kind1}$) matrix_a_type = dbcsr_get_matrix_type(matrix_a) matrix_b_type = dbcsr_get_matrix_type(matrix_b) matrix_a_symm = matrix_a_type == dbcsr_type_symmetric .OR. matrix_a_type == dbcsr_type_antisymmetric matrix_b_symm = matrix_b_type == dbcsr_type_symmetric .OR. matrix_b_type == dbcsr_type_antisymmetric IF (matrix_a_symm .AND. matrix_b_symm) sym_fac = REAL(2.0, ${kind1}$) ! tracing a symmetric with a general matrix is not implemented, as it would require communication of blocks IF (matrix_a_symm .NEQV. matrix_b_symm) & DBCSR_ABORT("Tracing general with symmetric matrix NYI") a_row_blk_size => array_data(matrix_a%row_blk_size) a_col_blk_size => array_data(matrix_a%col_blk_size) b_row_blk_size => array_data(matrix_b%row_blk_size) b_col_blk_size => array_data(matrix_b%col_blk_size) CALL dbcsr_get_data(matrix_a%data_area, a_data) CALL dbcsr_get_data(matrix_b%data_area, b_data) ! let's go trace = REAL(0.0, ${kind1}$) IF (matrix_a%nblkrows_total .NE. matrix_b%nblkrows_total) & DBCSR_ABORT("this combination of transpose is NYI") DO row = 1, matrix_a%nblkrows_total a_row_size = a_row_blk_size(row) b_row_size = b_row_blk_size(row) IF (a_row_size .NE. b_row_size) DBCSR_ABORT("matrices not consistent") b_blk = matrix_b%row_p(row) + 1 b_frst_blk = matrix_b%row_p(row) + 1 b_last_blk = matrix_b%row_p(row + 1) DO a_blk = matrix_a%row_p(row) + 1, matrix_a%row_p(row + 1) IF (matrix_a%blk_p(a_blk) .EQ. 0) CYCLE ! Deleted block a_col = matrix_a%col_i(a_blk) a_col_size = a_col_blk_size(a_col) ! ! find the b_blk we assume here that the columns are ordered ! CALL dbcsr_find_column(a_col, b_frst_blk, b_last_blk, matrix_b%col_i, & matrix_b%blk_p, b_blk, found) IF (found) THEN b_col_size = b_col_blk_size(a_col) IF (a_col_size .NE. b_col_size) DBCSR_ABORT("matrices not consistent") ! nze = a_row_size*a_col_size ! IF (nze .GT. 0) THEN ! ! let's trace the blocks a_beg = ABS(matrix_a%blk_p(a_blk)) a_end = a_beg + nze - 1 b_beg = ABS(matrix_b%blk_p(b_blk)) b_end = b_beg + nze - 1 fac = REAL(1.0, ${kind1}$) IF (row .NE. a_col) fac = sym_fac trace = trace + fac*SUM(a_data(a_beg:a_end)*b_data(b_beg:b_end)) END IF END IF END DO ! a_col END DO ! a_row ! ! sum CALL mp_sum(trace, dbcsr_mp_group(dbcsr_distribution_mp(matrix_a%dist))) END SUBROUTINE dbcsr_dot_${nametype1}$ SUBROUTINE dbcsr_scale_${nametype1}$ (matrix_a, alpha_scalar, last_column) !! Interface for matrix scaling by a scalar TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a ${type1}$, INTENT(IN) :: alpha_scalar INTEGER, INTENT(IN), OPTIONAL :: last_column CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_scale_${nametype1}$' INTEGER :: error_handler TYPE(dbcsr_scalar_type) :: sc sc = dbcsr_scalar(alpha_scalar) CALL dbcsr_scalar_fill_all(sc) sc%data_type = dbcsr_get_data_type(matrix_a) CALL timeset(routineN, error_handler) IF (PRESENT(last_column)) THEN CALL dbcsr_scale_anytype(matrix_a, & alpha_scalar=sc, & limits=(/0, 0, 0, last_column/)) ELSE CALL dbcsr_scale_anytype(matrix_a, alpha_scalar=sc) END IF CALL timestop(error_handler) END SUBROUTINE dbcsr_scale_${nametype1}$ SUBROUTINE dbcsr_scale_by_vector_${nametype1}$ (matrix_a, alpha, side) !! Interface for matrix scaling by a vector TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a ${type1}$, DIMENSION(:), INTENT(IN), TARGET, CONTIGUOUS :: alpha CHARACTER(LEN=*), INTENT(IN) :: side ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: tmp_p TYPE(dbcsr_data_obj) :: enc_alpha_vec CALL dbcsr_data_init(enc_alpha_vec) CALL dbcsr_data_new(enc_alpha_vec, ${dkind1}$) tmp_p => alpha CALL dbcsr_data_set_pointer(enc_alpha_vec, tmp_p) CALL dbcsr_scale_by_vector_anytype(matrix_a, enc_alpha_vec, side) CALL dbcsr_data_clear_pointer(enc_alpha_vec) CALL dbcsr_data_release(enc_alpha_vec) END SUBROUTINE dbcsr_scale_by_vector_${nametype1}$ SUBROUTINE dbcsr_set_${nametype1}$ (matrix, alpha) !! Interface for dbcsr_set TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, INTENT(IN) :: alpha CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_set' INTEGER :: col, handle, row TYPE(dbcsr_iterator) :: iter ${type1}$, DIMENSION(:, :), POINTER :: block LOGICAL :: tr CALL timeset(routineN, handle) IF (alpha == ${zero1[n]}$) THEN CALL dbcsr_zero(matrix) ELSE IF (dbcsr_get_data_type(matrix) /= ${dkind1}$) & DBCSR_ABORT("Incompatible data types") !TODO: could be speedup by direct assignment to data_area, similar to dbcsr_zero() CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, block, tr) block(:, :) = alpha END DO CALL dbcsr_iterator_stop(iter) END IF CALL timestop(handle) END SUBROUTINE dbcsr_set_${nametype1}$ SUBROUTINE dbcsr_filter_${nametype1}$ (matrix, eps, method, use_absolute, & filter_diag) TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, INTENT(IN) :: eps INTEGER, INTENT(IN), OPTIONAL :: method LOGICAL, INTENT(in), OPTIONAL :: use_absolute, filter_diag CALL dbcsr_filter_anytype(matrix, dbcsr_scalar(eps), method, & use_absolute, filter_diag) END SUBROUTINE dbcsr_filter_${nametype1}$ SUBROUTINE dbcsr_set_diag_${nametype1}$ (matrix, diag) TYPE(dbcsr_type), INTENT(INOUT) :: matrix ${type1}$, DIMENSION(:), INTENT(IN) :: diag CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_set_diag' INTEGER :: icol, irow, row_offset, handle, i LOGICAL :: tr TYPE(dbcsr_iterator) :: iter ${type1}$, DIMENSION(:, :), POINTER :: block CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix) /= ${dkind1}$) & DBCSR_ABORT("Incompatible data types") IF (dbcsr_nfullrows_total(matrix) /= SIZE(diag)) & DBCSR_ABORT("Diagonal has wrong size") IF (.NOT. array_equality(matrix%row_blk_offset, matrix%col_blk_offset)) & DBCSR_ABORT("matrix not quadratic") CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, irow, icol, block, tr, row_offset=row_offset) IF (irow /= icol) CYCLE IF (sIZE(block, 1) /= sIZE(block, 2)) & DBCSR_ABORT("Diagonal block non-squared") DO i = 1, sIZE(block, 1) block(i, i) = diag(row_offset + i - 1) END DO END DO CALL dbcsr_iterator_stop(iter) CALL timestop(handle) END SUBROUTINE dbcsr_set_diag_${nametype1}$ SUBROUTINE dbcsr_get_diag_${nametype1}$ (matrix, diag) TYPE(dbcsr_type), INTENT(IN) :: matrix ${type1}$, DIMENSION(:), INTENT(OUT) :: diag CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_get_diag' INTEGER :: icol, irow, row_offset, handle, i LOGICAL :: tr TYPE(dbcsr_iterator) :: iter ${type1}$, DIMENSION(:, :), POINTER :: block CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix) /= ${dkind1}$) & DBCSR_ABORT("Incompatible data types") IF (dbcsr_nfullrows_total(matrix) /= SIZE(diag)) & DBCSR_ABORT("Diagonal has wrong size") IF (.NOT. array_equality(matrix%row_blk_offset, matrix%col_blk_offset)) & DBCSR_ABORT("matrix not quadratic") diag(:) = ${zero1[n]}$ CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, irow, icol, block, tr, row_offset=row_offset) IF (irow /= icol) CYCLE IF (sIZE(block, 1) /= sIZE(block, 2)) & DBCSR_ABORT("Diagonal block non-squared") DO i = 1, sIZE(block, 1) diag(row_offset + i - 1) = block(i, i) END DO END DO CALL dbcsr_iterator_stop(iter) CALL timestop(handle) END SUBROUTINE dbcsr_get_diag_${nametype1}$ SUBROUTINE dbcsr_add_on_diag_${nametype1}$ (matrix, alpha) !! add a constant to the diagonal of a matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix ${type1}$, INTENT(IN) :: alpha !! scalar CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_on_diag' INTEGER :: handle, mynode, node, irow, i, row_size LOGICAL :: found, tr ${type1}$, DIMENSION(:, :), POINTER :: block CALL timeset(routineN, handle) IF (dbcsr_get_data_type(matrix) /= ${dkind1}$) & DBCSR_ABORT("Incompatible data types") IF (.NOT. array_equality(matrix%row_blk_offset, matrix%col_blk_offset)) & DBCSR_ABORT("matrix not quadratic") mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(dbcsr_distribution(matrix))) CALL dbcsr_work_create(matrix, work_mutable=.TRUE.) DO irow = 1, dbcsr_nblkrows_total(matrix) CALL dbcsr_get_stored_coordinates(matrix, irow, irow, node) IF (node /= mynode) CYCLE CALL dbcsr_get_block_p(matrix, irow, irow, block, tr, found, row_size=row_size) IF (.NOT. found) THEN ALLOCATE (block(row_size, row_size)) block(:, :) = ${zero1[n]}$ END IF DO i = 1, row_size block(i, i) = block(i, i) + alpha END DO IF (.NOT. found) THEN CALL dbcsr_put_block(matrix, irow, irow, block) DEALLOCATE (block) END IF END DO CALL dbcsr_finalize(matrix) CALL timestop(handle) END SUBROUTINE dbcsr_add_on_diag_${nametype1}$ SUBROUTINE dbcsr_update_contiguous_blocks_${nametype1}$ (matrix_a, matrix_b, first_lb_a, first_lb_b, nze, & do_scale, my_beta_scalar, found, iw) !! Low level function to sum contiguous chunks of blocks of the matrices (matrix_a = matrix_a + beta*matrix_b) TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_b !! DBCSR matrix TYPE(dbcsr_scalar_type), INTENT(IN) :: my_beta_scalar INTEGER, INTENT(IN) :: first_lb_a, first_lb_b, nze, iw LOGICAL, INTENT(IN) :: found, do_scale INTEGER :: ub_a, ub_b ub_a = first_lb_a + nze - 1 ub_b = first_lb_b + nze - 1 IF (found) THEN IF (do_scale) THEN CALL ${nametype1}$axpy(nze, my_beta_scalar%${base1}$_${prec1}$, & matrix_b%data_area%d%${base1}$_${prec1}$ (first_lb_b:ub_b), 1, & matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a), 1) ELSE matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & matrix_a%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) + & matrix_b%data_area%d%${base1}$_${prec1}$ (first_lb_b:ub_b) END IF ELSE IF (do_scale) THEN matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & my_beta_scalar%${base1}$_${prec1}$* & matrix_b%data_area%d%${base1}$_${prec1}$ (first_lb_b:ub_b) ELSE matrix_a%wms(iw)%data_area%d%${base1}$_${prec1}$ (first_lb_a:ub_a) = & matrix_b%data_area%d%${base1}$_${prec1}$ (first_lb_b:ub_b) END IF END IF END SUBROUTINE dbcsr_update_contiguous_blocks_${nametype1}$ SUBROUTINE dbcsr_add_anytype_${nametype1}$ (matrix_a, matrix_b, iter, iw, do_scale, & my_beta_scalar, my_flop) !! Low level function to sum two matrices (matrix_a = matrix_a + beta*matrix_b TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a !! DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: matrix_b !! DBCSR matrix TYPE(dbcsr_iterator), INTENT(INOUT) :: iter INTEGER, INTENT(IN) :: iw LOGICAL, INTENT(IN) :: do_scale TYPE(dbcsr_scalar_type), INTENT(IN) :: my_beta_scalar INTEGER(KIND=int_8), INTENT(INOUT) :: my_flop INTEGER :: row, col, row_size, col_size, & nze, tot_nze, blk, & lb_a, first_lb_a, lb_a_val, & lb_b, first_lb_b INTEGER, DIMENSION(2) :: lb_row_blk LOGICAL :: was_found, found, tr ! some start values lb_row_blk(:) = 0 first_lb_a = matrix_a%wms(iw)%datasize + 1 first_lb_b = 0 tot_nze = 0 ! DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, tr, lb_b, row_size, col_size) nze = row_size*col_size IF (nze .LE. 0) CYCLE IF (lb_row_blk(1) .LT. row) THEN lb_row_blk(1) = row lb_row_blk(2) = matrix_a%row_p(row) + 1 END IF ! get b-block index lb_b = ABS(lb_b) CALL dbcsr_find_column(col, lb_row_blk(2), matrix_a%row_p(row + 1), matrix_a%col_i, matrix_a%blk_p, blk, found) lb_row_blk(2) = blk + 1 ! get index of a-block lb_a whether found (from matrix_a) or not (from workspace array) IF (found) THEN my_flop = my_flop + nze*2 lb_a = ABS(matrix_a%blk_p(blk)) ELSE lb_a = matrix_a%wms(iw)%datasize + 1 lb_a_val = lb_a IF (tr) lb_a_val = -lb_a matrix_a%wms(iw)%lastblk = matrix_a%wms(iw)%lastblk + 1 matrix_a%wms(iw)%row_i(matrix_a%wms(iw)%lastblk) = row matrix_a%wms(iw)%col_i(matrix_a%wms(iw)%lastblk) = col matrix_a%wms(iw)%blk_p(matrix_a%wms(iw)%lastblk) = lb_a_val matrix_a%wms(iw)%datasize = matrix_a%wms(iw)%datasize + nze END IF ! at the first iteration we skip this and go directly to initialization after IF (first_lb_b .NE. 0) THEN ! if found status is the same as before then probably we are in contiguous blocks IF ((found .EQV. was_found) .AND. & (first_lb_b + tot_nze .EQ. lb_b) .AND. & (first_lb_a + tot_nze) .EQ. lb_a) THEN tot_nze = tot_nze + nze CYCLE END IF ! save block chunk CALL dbcsr_update_contiguous_blocks_${nametype1}$ (matrix_a, matrix_b, first_lb_a, first_lb_b, tot_nze, & do_scale, my_beta_scalar, was_found, iw) END IF ! first_lb_a = lb_a first_lb_b = lb_b tot_nze = nze was_found = found END DO ! save the last block or chunk of blocks IF (first_lb_b .NE. 0) THEN call dbcsr_update_contiguous_blocks_${nametype1}$ (matrix_a, matrix_b, first_lb_a, first_lb_b, tot_nze, & do_scale, my_beta_scalar, was_found, iw) END IF END SUBROUTINE dbcsr_add_anytype_${nametype1}$ #:endfor END MODULE dbcsr_operations dbcsr-2.8.0/src/ops/dbcsr_test_methods.F000066400000000000000000000670321472627742600202250ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_test_methods !! Tests for CP2K DBCSR operations USE dbcsr_blas_operations, ONLY: dbcsr_lapack_larnv, & set_larnv_seed USE dbcsr_block_access, ONLY: dbcsr_put_block USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, & dbcsr_block_partial_copy, & dbcsr_block_scale, & dbcsr_block_transpose, & dbcsr_data_clear, & dbcsr_data_set USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_get_sizes, dbcsr_data_get_type, dbcsr_data_init, & dbcsr_data_new, dbcsr_data_release, dbcsr_scalar, dbcsr_scalar_negative, dbcsr_scalar_one, & dbcsr_type_1d_to_2d, dbcsr_type_2d_to_1d USE dbcsr_dist_methods, ONLY: dbcsr_distribution_hold, & dbcsr_distribution_mp, & dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_dist_operations, ONLY: dbcsr_get_stored_coordinates USE dbcsr_dist_util, ONLY: dbcsr_verify_matrix USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_kinds, ONLY: dp, & int_8, & real_4, & real_8 USE dbcsr_methods, ONLY: dbcsr_get_matrix_type, & dbcsr_max_col_size, & dbcsr_max_row_size, & dbcsr_nblkcols_total, & dbcsr_nblkrows_total, & dbcsr_nfullcols_total, & dbcsr_nfullrows_total USE dbcsr_mp_methods, ONLY: dbcsr_mp_mynode, & dbcsr_mp_new, & dbcsr_mp_numnodes, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_comm_null, & mp_environ, mp_comm_type USE dbcsr_ptr_util, ONLY: ensure_array_size USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_iterator, dbcsr_mp_obj, dbcsr_scalar_type, & dbcsr_type, dbcsr_type_antihermitian, dbcsr_type_antisymmetric, dbcsr_type_complex_4, & dbcsr_type_complex_8, dbcsr_type_hermitian, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_8, dbcsr_type_real_default, dbcsr_type_symmetric USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_finalize, & dbcsr_work_create #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_to_dense_local, dbcsr_impose_sparsity PUBLIC :: dbcsr_random_dist, dbcsr_make_random_matrix, & dbcsr_make_random_block_sizes, compx_to_dbcsr_scalar, & dbcsr_reset_randmat_seed CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_test_methods' INTEGER, PRIVATE, SAVE :: randmat_counter = 0 INTEGER, PARAMETER, PRIVATE :: rand_seed_init = 12341313 CONTAINS SUBROUTINE dbcsr_reset_randmat_seed() !! Reset the seed used for generating random matrices to default value randmat_counter = rand_seed_init END SUBROUTINE FUNCTION compx_to_dbcsr_scalar(z, data_type) RESULT(res) COMPLEX(real_8) :: z INTEGER :: data_type TYPE(dbcsr_scalar_type) :: res SELECT CASE (data_type) CASE (dbcsr_type_real_4) res = dbcsr_scalar(REAL(z, kind=real_4)) CASE (dbcsr_type_real_8) res = dbcsr_scalar(REAL(z, kind=real_8)) CASE (dbcsr_type_complex_4) res = dbcsr_scalar(CMPLX(z, kind=real_4)) CASE (dbcsr_type_complex_8) res = dbcsr_scalar(z) END SELECT END FUNCTION compx_to_dbcsr_scalar SUBROUTINE dbcsr_impose_sparsity(sparse, dense) !! Impose sparsity on a dense matrix based on a dbcsr TYPE(dbcsr_type), INTENT(IN) :: sparse !! sparse matrix TYPE(dbcsr_data_obj), INTENT(inout) :: dense !! dense matrix Take into account the symmetry of the sparse matrix. The dense matrix need to be valid. The operation is !! done locally. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_impose_sparsity' CHARACTER :: symm INTEGER :: blk, col, col_offset, col_size, & data_type, dense_col_size, & dense_row_size, handle, row, & row_offset, row_size LOGICAL :: valid TYPE(dbcsr_data_obj) :: tmp TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) CALL dbcsr_data_get_sizes(dense, dense_row_size, dense_col_size, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") data_type = dbcsr_data_get_type(dense) symm = dbcsr_get_matrix_type(sparse) CALL dbcsr_data_init(tmp) CALL dbcsr_data_new(tmp, dbcsr_type_1d_to_2d(data_type), data_size=dense_row_size, & data_size2=dense_col_size) CALL dbcsr_data_set(dst=tmp, lb=1, data_size=dense_row_size, src=dense, source_lb=1, & lb2=1, data_size2=dense_col_size, source_lb2=1) CALL dbcsr_data_clear(dense) CALL dbcsr_iterator_start(iter, sparse) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, & row_size=row_size, col_size=col_size, & row_offset=row_offset, col_offset=col_offset) CALL dbcsr_block_partial_copy( & dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.FALSE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=tmp, & src_rs=dense_row_size, src_cs=dense_col_size, src_tr=.FALSE., & src_r_lb=row_offset, src_c_lb=col_offset, & nrow=row_size, ncol=col_size) IF (symm .NE. dbcsr_type_no_symmetry) THEN SELECT CASE (symm) CASE (dbcsr_type_symmetric) CALL dbcsr_block_partial_copy( & dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=tmp, & src_rs=dense_row_size, src_cs=dense_col_size, src_tr=.FALSE., & src_r_lb=row_offset, src_c_lb=col_offset, & nrow=row_size, ncol=col_size) CASE (dbcsr_type_antisymmetric) CALL dbcsr_block_partial_copy( & dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=tmp, & src_rs=dense_row_size, src_cs=dense_col_size, src_tr=.FALSE., & src_r_lb=row_offset, src_c_lb=col_offset, & nrow=row_size, ncol=col_size) CALL dbcsr_block_scale(dense, dbcsr_scalar_negative(dbcsr_scalar_one( & dbcsr_type_2d_to_1d(data_type))), & row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE (dbcsr_type_hermitian) CALL dbcsr_block_partial_copy( & dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=tmp, & src_rs=dense_row_size, src_cs=dense_col_size, src_tr=.FALSE., & src_r_lb=row_offset, src_c_lb=col_offset, & nrow=row_size, ncol=col_size) CALL dbcsr_block_conjg(dense, row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE (dbcsr_type_antihermitian) CALL dbcsr_block_partial_copy( & dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=tmp, & src_rs=dense_row_size, src_cs=dense_col_size, src_tr=.FALSE., & src_r_lb=row_offset, src_c_lb=col_offset, & nrow=row_size, ncol=col_size) CALL dbcsr_block_scale(dense, dbcsr_scalar_negative(dbcsr_scalar_one( & dbcsr_type_2d_to_1d(data_type))), & row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CALL dbcsr_block_conjg(dense, row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE DEFAULT DBCSR_ABORT("wrong matrix symmetry") END SELECT END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_release(tmp) CALL timestop(handle) END SUBROUTINE dbcsr_impose_sparsity SUBROUTINE dbcsr_to_dense_local(sparse, dense) !! Convert a sparse matrix to a dense matrix TYPE(dbcsr_type), INTENT(in) :: sparse !! sparse matrix TYPE(dbcsr_data_obj), INTENT(inout) :: dense !! dense matrix Take into account the symmetry of the sparse matrix. The dense matrix need to be valid. The operation is !! done locally. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_to_dense_local' CHARACTER :: symm INTEGER :: col, col_offset, col_size, data_type, & dense_col_size, dense_row_size, & handle, row, row_offset, row_size LOGICAL :: tr, valid TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter CALL timeset(routineN, handle) CALL dbcsr_data_get_sizes(dense, dense_row_size, dense_col_size, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") symm = dbcsr_get_matrix_type(sparse) data_type = dbcsr_data_get_type(dense) CALL dbcsr_data_clear(dense) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(data_type)) CALL dbcsr_iterator_start(iter, sparse) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, block, tr, & row_size=row_size, col_size=col_size, & row_offset=row_offset, col_offset=col_offset) CALL dbcsr_block_partial_copy(dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.FALSE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=block, src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=row_size, ncol=col_size) IF (symm .NE. dbcsr_type_no_symmetry .AND. row .NE. col) THEN SELECT CASE (symm) CASE (dbcsr_type_symmetric) CALL dbcsr_block_partial_copy(dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=block, src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=row_size, ncol=col_size) CASE (dbcsr_type_antisymmetric) CALL dbcsr_block_partial_copy(dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=block, src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=row_size, ncol=col_size) CALL dbcsr_block_scale(dense, dbcsr_scalar_negative(dbcsr_scalar_one( & dbcsr_type_2d_to_1d(data_type))), & row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE (dbcsr_type_hermitian) CALL dbcsr_block_partial_copy(dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=block, src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=row_size, ncol=col_size) CALL dbcsr_block_conjg(dense, row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE (dbcsr_type_antihermitian) CALL dbcsr_block_partial_copy(dst=dense, & dst_rs=dense_row_size, dst_cs=dense_col_size, dst_tr=.TRUE., & dst_r_lb=row_offset, dst_c_lb=col_offset, & src=block, src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=row_size, ncol=col_size) CALL dbcsr_block_scale(dense, dbcsr_scalar_negative(dbcsr_scalar_one( & dbcsr_type_2d_to_1d(data_type))), & row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CALL dbcsr_block_conjg(dense, row_size=col_size, col_size=row_size, & lb=col_offset, lb2=row_offset) CASE DEFAULT DBCSR_ABORT("wrong matrix symmetry") END SELECT END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL timestop(handle) END SUBROUTINE dbcsr_to_dense_local SUBROUTINE dbcsr_random_dist(dist_array, dist_size, nbins) INTEGER, DIMENSION(:), INTENT(out), POINTER :: dist_array INTEGER, INTENT(in) :: dist_size, nbins INTEGER :: i ALLOCATE (dist_array(dist_size)) !CALL RANDOM_NUMBER (dist_array) DO i = 1, dist_size dist_array(i) = MODULO(nbins - i, nbins) END DO END SUBROUTINE dbcsr_random_dist SUBROUTINE dbcsr_make_random_matrix(matrix, row_blk_sizes, col_blk_sizes, & name, sparsity, mp_group, data_type, symmetry, dist) !! Creates a random matrix. TYPE(dbcsr_type), INTENT(out) :: matrix INTEGER, DIMENSION(:), INTENT(INOUT), POINTER, CONTIGUOUS :: row_blk_sizes, col_blk_sizes CHARACTER(len=*), INTENT(in) :: name REAL(kind=real_8), INTENT(in) :: sparsity TYPE(mp_comm_type), INTENT(in) :: mp_group INTEGER, INTENT(in), OPTIONAL :: data_type CHARACTER, INTENT(in), OPTIONAL :: symmetry TYPE(dbcsr_distribution_obj), INTENT(IN), OPTIONAL :: dist CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_random_matrix' CHARACTER :: my_symmetry INTEGER :: col, error_handle, max_nze, & my_data_type, my_proc, ncol, nrow, & numproc, nze, p, row, s_col, s_row INTEGER(KIND=int_8) :: counter, ele, increment, nmax INTEGER, DIMENSION(4) :: iseed, jseed LOGICAL :: tr REAL(kind=real_8) :: my_sparsity REAL(kind=real_8), DIMENSION(1) :: value TYPE(dbcsr_data_obj) :: data_values, data_values_tr TYPE(dbcsr_distribution_obj) :: new_dist ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! Check that the counter was initialised (or has not overflowed) DBCSR_ASSERT(randmat_counter .NE. 0) ! the counter goes into the seed. Every new call gives a new random matrix randmat_counter = randmat_counter + 1 ! Create the matrix IF (PRESENT(dist)) THEN new_dist = dist CALL dbcsr_distribution_hold(new_dist) ELSE CALL dbcsr_make_null_dist(new_dist, SIZE(row_blk_sizes), & SIZE(col_blk_sizes), group=mp_group) END IF my_data_type = dbcsr_type_real_default IF (PRESENT(data_type)) my_data_type = data_type my_symmetry = dbcsr_type_no_symmetry IF (PRESENT(symmetry)) my_symmetry = symmetry CALL dbcsr_create(matrix, name, & new_dist, my_symmetry, & row_blk_sizes, & col_blk_sizes, & data_type=my_data_type) numproc = dbcsr_mp_numnodes(dbcsr_distribution_mp(new_dist)) my_proc = dbcsr_mp_mynode(dbcsr_distribution_mp(new_dist)) ! IF (sparsity .GT. 1) THEN my_sparsity = sparsity/100.0 ELSE my_sparsity = sparsity END IF CALL dbcsr_work_create(matrix, & nblks_guess=INT(REAL(dbcsr_nblkrows_total(matrix), KIND=dp) & *REAL(dbcsr_nblkcols_total(matrix), KIND=dp) & *(1.0_dp - sparsity)*1.1_dp/numproc), & sizedata_guess=INT(REAL(dbcsr_nfullrows_total(matrix), KIND=dp) & *REAL(dbcsr_nfullcols_total(matrix), KIND=dp) & *(1.0_dp - sparsity)*1.1_dp/numproc), & work_mutable=.TRUE.) max_nze = dbcsr_max_row_size(matrix)*dbcsr_max_col_size(matrix) CALL dbcsr_data_init(data_values) CALL dbcsr_data_new(data_values, my_data_type, data_size=max_nze) CALL dbcsr_data_init(data_values_tr) CALL dbcsr_data_new(data_values_tr, my_data_type, data_size=max_nze) nrow = dbcsr_nblkrows_total(matrix) ncol = dbcsr_nblkcols_total(matrix) nmax = INT(nrow, KIND=int_8)*INT(ncol, KIND=int_8) ele = -1 counter = 0 CALL set_larnv_seed(7, 42, 3, 42, randmat_counter, jseed) DO ! find the next block to add, this is given by a geometrically distributed variable ! we number the blocks of the matrix and jump to the next one CALL dlarnv(1, jseed, 1, value) IF (my_sparsity > 0) THEN increment = 1 + FLOOR(LOG(value(1))/LOG(my_sparsity), KIND=int_8) ELSE increment = 1 END IF ele = ele + increment IF (ele >= nmax) EXIT counter = counter + 1 row = INT(ele/ncol) + 1 col = INT(MOD(ele, INT(ncol, KIND=KIND(ele)))) + 1 ! build the upper matrix if some symmetry, and only deal with the local blocks. s_row = row; s_col = col IF (PRESENT(dist)) THEN tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, s_row, s_col, p) IF (my_symmetry .NE. dbcsr_type_no_symmetry .AND. s_col .LT. s_row) CYCLE IF (p .NE. my_proc) CYCLE ELSE IF (my_symmetry .NE. dbcsr_type_no_symmetry .AND. s_col .LT. s_row) CYCLE END IF IF (.NOT. PRESENT(dist) .AND. my_proc .NE. 0) CYCLE ! fill based on a block based seed, makes this the same values in parallel CALL set_larnv_seed(row, nrow, col, ncol, randmat_counter, iseed) nze = row_blk_sizes(s_row)*col_blk_sizes(s_col) CALL dbcsr_lapack_larnv(1, iseed, nze, data_values) CALL dbcsr_put_block(matrix, s_row, s_col, data_values) IF (my_symmetry .NE. dbcsr_type_no_symmetry .AND. s_col .EQ. s_row) THEN SELECT CASE (my_symmetry) CASE (dbcsr_type_symmetric) CALL dbcsr_block_transpose(data_values_tr, data_values, & row_size=row_blk_sizes(s_row), col_size=col_blk_sizes(s_col), lb=1, source_lb=1) CASE (dbcsr_type_antisymmetric) CALL dbcsr_block_transpose(data_values_tr, data_values, & row_size=row_blk_sizes(s_row), col_size=col_blk_sizes(s_col), lb=1, source_lb=1, & scale=dbcsr_scalar_negative(dbcsr_scalar_one(my_data_type))) CASE (dbcsr_type_hermitian) CALL dbcsr_block_transpose(data_values_tr, data_values, & row_size=row_blk_sizes(s_row), col_size=col_blk_sizes(s_col), lb=1, source_lb=1) CALL dbcsr_block_conjg(data_values_tr, row_size=col_blk_sizes(s_col), col_size=row_blk_sizes(s_row), & lb=1) CASE (dbcsr_type_antihermitian) CALL dbcsr_block_transpose(data_values_tr, data_values, & row_size=row_blk_sizes(s_row), col_size=col_blk_sizes(s_col), lb=1, source_lb=1, & scale=dbcsr_scalar_negative(dbcsr_scalar_one(my_data_type))) CALL dbcsr_block_conjg(data_values_tr, row_size=col_blk_sizes(s_col), col_size=row_blk_sizes(s_row), & lb=1) CASE DEFAULT DBCSR_ABORT("wrong matrix symmetry") END SELECT CALL dbcsr_put_block(matrix, s_row, s_col, data_values_tr, summation=.TRUE.) END IF END DO CALL dbcsr_data_release(data_values) CALL dbcsr_data_release(data_values_tr) CALL dbcsr_distribution_release(new_dist) CALL dbcsr_finalize(matrix) CALL dbcsr_verify_matrix(matrix) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_make_random_matrix SUBROUTINE dbcsr_make_random_block_sizes(block_sizes, size_sum, size_mix) INTEGER, DIMENSION(:), INTENT(out), POINTER :: block_sizes INTEGER, INTENT(in) :: size_sum INTEGER, DIMENSION(:), INTENT(in) :: size_mix INTEGER :: block_size, current_sum, nblocks, & nsize_mix, selector INTEGER, ALLOCATABLE, DIMENSION(:, :) :: mixer INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: sizes ! NULLIFY (sizes) nsize_mix = SIZE(size_mix)/2 ALLOCATE (mixer(3, nsize_mix)) mixer(1, :) = size_mix(1:nsize_mix*2 - 1:2) mixer(2, :) = size_mix(2:nsize_mix*2:2) mixer(3, :) = 1 nblocks = 0 current_sum = 0 CALL ensure_array_size(sizes, lb=1, ub=1) selector = 1 ! DO WHILE (current_sum .LT. size_sum) nblocks = nblocks + 1 !CALL RANDOM_NUMBER(value) !block_size = MIN (INT (value(1) * size_max),& ! size_sum - current_sum) block_size = MIN(mixer(2, selector), & size_sum - current_sum) sizes(nblocks) = block_size current_sum = current_sum + block_size CALL ensure_array_size(sizes, ub=nblocks + 1, factor=2.0_dp) mixer(3, selector) = mixer(3, selector) + 1 IF (mixer(3, selector) .GT. mixer(1, selector)) THEN mixer(3, selector) = 1 selector = MOD(selector, nsize_mix) + 1 END IF END DO ALLOCATE (block_sizes(nblocks)) block_sizes = sizes(1:nblocks) current_sum = SUM(block_sizes) IF (current_sum /= size_sum) & DBCSR_ABORT("Incorrect block sizes") DEALLOCATE (mixer, sizes) END SUBROUTINE dbcsr_make_random_block_sizes SUBROUTINE dbcsr_make_null_mp(mp_env, group) TYPE(dbcsr_mp_obj), INTENT(out) :: mp_env TYPE(mp_comm_type), INTENT(in), OPTIONAL :: group INTEGER :: mynode, numnodes IF (PRESENT(group)) THEN CALL mp_environ(numnodes, mynode, group) CALL dbcsr_mp_new(mp_env, group, & RESHAPE((/1/), (/1, 1/)), & mynode, numnodes, & myprow=0, mypcol=0) ELSE CALL dbcsr_mp_new(mp_env, MP_COMM_NULL, & RESHAPE((/1/), (/1, 1/)), & 0, 1, & myprow=0, mypcol=0) END IF END SUBROUTINE dbcsr_make_null_mp ! SUBROUTINE dbcsr_make_null_dist(distribution, nblkrows, nblkcols, group) TYPE(dbcsr_distribution_obj), INTENT(out) :: distribution INTEGER, INTENT(in) :: nblkrows, nblkcols TYPE(mp_comm_type), INTENT(in), OPTIONAL :: group INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist, row_dist TYPE(dbcsr_mp_obj) :: mp_env CALL dbcsr_make_null_mp(mp_env, group=group) ALLOCATE (row_dist(nblkrows), col_dist(nblkcols)) row_dist = 0 col_dist = 0 CALL dbcsr_distribution_new(distribution, mp_env, & row_dist, col_dist, reuse_arrays=.TRUE.) CALL dbcsr_mp_release(mp_env) END SUBROUTINE dbcsr_make_null_dist END MODULE dbcsr_test_methods dbcsr-2.8.0/src/ops/dbcsr_tests.F000066400000000000000000000567071472627742600166740ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tests !! Tests for CP2K DBCSR operations USE dbcsr_data_methods, ONLY: dbcsr_scalar USE dbcsr_dist_methods, ONLY: dbcsr_distribution_mp, & dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_dist_operations, ONLY: dbcsr_dist_bin USE dbcsr_dist_util, ONLY: dbcsr_checksum USE dbcsr_io, ONLY: dbcsr_binary_read, & dbcsr_binary_write USE dbcsr_kinds, ONLY: dp, & int_8, & real_8 USE dbcsr_machine, ONLY: m_flush, & m_walltime USE dbcsr_methods, ONLY: dbcsr_col_block_sizes, & dbcsr_distribution, & dbcsr_get_data_type, & dbcsr_name, & dbcsr_nblkcols_total, & dbcsr_nblkrows_total, & dbcsr_release, & dbcsr_row_block_sizes USE dbcsr_mp_methods, ONLY: dbcsr_mp_active, & dbcsr_mp_group, & dbcsr_mp_init, & dbcsr_mp_new, & dbcsr_mp_npcols, & dbcsr_mp_nprows, & dbcsr_mp_release, & dbcsr_mp_make_env USE dbcsr_mpiwrap, ONLY: & mp_comm_free, mp_environ, mp_max, mp_sum, mp_sync, mp_comm_type USE dbcsr_multiply_api, ONLY: dbcsr_multiply USE dbcsr_operations, ONLY: dbcsr_add, & dbcsr_copy, & dbcsr_frobenius_norm USE dbcsr_test_methods, ONLY: dbcsr_make_random_block_sizes, & dbcsr_make_random_matrix USE dbcsr_transformations, ONLY: dbcsr_redistribute USE dbcsr_types, ONLY: dbcsr_distribution_obj, & dbcsr_mp_obj, & dbcsr_scalar_type, & dbcsr_type, & dbcsr_type_no_symmetry USE dbcsr_work_operations, ONLY: dbcsr_create #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_run_tests, dbcsr_test_mm, dbcsr_test_binary_io CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tests' INTEGER, PARAMETER :: dbcsr_test_mm = 1 INTEGER, PARAMETER :: dbcsr_test_binary_io = 2 CONTAINS SUBROUTINE dbcsr_run_tests(mp_group, io_unit, nproc, & matrix_sizes, trs, & bs_m, bs_n, bs_k, sparsities, alpha, beta, data_type, test_type, & n_loops, eps, retain_sparsity, always_checksum) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids TYPE(mp_comm_type), INTENT(IN) :: mp_group INTEGER, INTENT(IN) :: io_unit !! MPI communicator !! which unit to write to, if not negative INTEGER, DIMENSION(:), POINTER :: nproc !! number of processors to test on INTEGER, DIMENSION(:), INTENT(in) :: matrix_sizes !! size of matrices to test LOGICAL, DIMENSION(2), INTENT(in) :: trs !! transposes of the two matrices INTEGER, DIMENSION(:), POINTER :: bs_m, bs_n, bs_k !! block sizes of the 3 dimensions !! block sizes of the 3 dimensions !! block sizes of the 3 dimensions REAL(kind=dp), DIMENSION(3), INTENT(in) :: sparsities !! sparsities of matrices to create REAL(kind=dp), INTENT(in) :: alpha, beta !! alpha value to use in multiply !! beta value to use in multiply INTEGER, INTENT(IN) :: data_type, test_type, n_loops !! matrix data type !! number of repetition for each multiplication REAL(kind=dp), INTENT(in) :: eps !! eps value for filtering LOGICAL, INTENT(in) :: retain_sparsity, always_checksum !! checksum after each multiplication CHARACTER(len=*), PARAMETER :: fmt_desc = '(A,3(1X,I6),1X,A,2(1X,I5),1X,A,2(1X,L1))', & routineN = 'dbcsr_run_tests' CHARACTER :: t_a, t_b INTEGER :: bmax, bmin, error_handle, & mynode, numnodes INTEGER, ALLOCATABLE, DIMENSION(:, :) :: group_sizes INTEGER, DIMENSION(2) :: npdims INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_a, col_dist_b, col_dist_c, & row_dist_a, row_dist_b, row_dist_c, & sizes_k, sizes_m, sizes_n LOGICAL :: pgiven TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_mp_obj) :: mp_env TYPE(dbcsr_type), TARGET :: matrix_a, matrix_b, matrix_c TYPE(mp_comm_type) :: cart_group ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! Create the row/column block sizes. IF (ASSOCIATED(bs_m)) THEN bmin = MINVAL(bs_m(2::2)) bmax = MAXVAL(bs_m(2::2)) CALL dbcsr_make_random_block_sizes(sizes_m, matrix_sizes(1), bs_m) ELSE CALL dbcsr_make_random_block_sizes(sizes_m, matrix_sizes(1), (/1, 13, 2, 5/)) bmin = 5; bmax = 13 END IF IF (ASSOCIATED(bs_n)) THEN bmin = MIN(bmin, MINVAL(bs_n(2::2))) bmax = MAX(bmax, MAXVAL(bs_n(2::2))) CALL dbcsr_make_random_block_sizes(sizes_n, matrix_sizes(2), bs_n) ELSE CALL dbcsr_make_random_block_sizes(sizes_n, matrix_sizes(2), (/1, 13, 2, 5/)) bmin = MIN(bmin, 5); bmax = MAX(bmax, 13) END IF IF (ASSOCIATED(bs_k)) THEN bmin = MIN(bmin, MINVAL(bs_k(2::2))) bmax = MAX(bmax, MAXVAL(bs_k(2::2))) CALL dbcsr_make_random_block_sizes(sizes_k, matrix_sizes(3), bs_k) ELSE CALL dbcsr_make_random_block_sizes(sizes_k, matrix_sizes(3), (/1, 13, 2, 5/)) bmin = MIN(bmin, 5); bmax = MAX(bmax, 13) END IF ! ! Create dist ! Create the random matrices. CALL dbcsr_mp_make_env(mp_env, cart_group, mp_group) npdims(1) = dbcsr_mp_nprows(mp_env) npdims(2) = dbcsr_mp_npcols(mp_env) CALL dbcsr_dist_bin(row_dist_c, SIZE(sizes_m), npdims(1), & sizes_m) CALL dbcsr_dist_bin(col_dist_c, SIZE(sizes_n), npdims(2), & sizes_n) CALL dbcsr_distribution_new(dist_c, mp_env, row_dist_c, col_dist_c) CALL dbcsr_make_random_matrix(matrix_c, sizes_m, sizes_n, "Matrix C", & REAL(sparsities(3), real_8), & mp_group, data_type=data_type, dist=dist_c) CALL dbcsr_distribution_release(dist_c) IF (trs(1)) THEN CALL dbcsr_dist_bin(row_dist_a, SIZE(sizes_k), npdims(1), & sizes_k) CALL dbcsr_dist_bin(col_dist_a, SIZE(sizes_m), npdims(2), & sizes_m) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_a, col_dist_a) CALL dbcsr_make_random_matrix(matrix_a, sizes_k, sizes_m, "Matrix A", & REAL(sparsities(1), real_8), & mp_group, data_type=data_type, dist=dist_a) DEALLOCATE (row_dist_a, col_dist_a) ELSE CALL dbcsr_dist_bin(col_dist_a, SIZE(sizes_k), npdims(2), & sizes_k) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_c, col_dist_a) CALL dbcsr_make_random_matrix(matrix_a, sizes_m, sizes_k, "Matrix A", & REAL(sparsities(1), real_8), & mp_group, data_type=data_type, dist=dist_a) DEALLOCATE (col_dist_a) END IF CALL dbcsr_distribution_release(dist_a) IF (trs(2)) THEN CALL dbcsr_dist_bin(row_dist_b, SIZE(sizes_n), npdims(1), & sizes_n) CALL dbcsr_dist_bin(col_dist_b, SIZE(sizes_k), npdims(2), & sizes_k) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_b) CALL dbcsr_make_random_matrix(matrix_b, sizes_n, sizes_k, "Matrix B", & REAL(sparsities(2), real_8), & mp_group, data_type=data_type, dist=dist_b) DEALLOCATE (row_dist_b, col_dist_b) ELSE CALL dbcsr_dist_bin(row_dist_b, SIZE(sizes_k), npdims(1), & sizes_k) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_c) CALL dbcsr_make_random_matrix(matrix_b, sizes_k, sizes_n, "Matrix B", & REAL(sparsities(2), real_8), & mp_group, data_type=data_type, dist=dist_b) DEALLOCATE (row_dist_b) END IF CALL dbcsr_mp_release(mp_env) CALL dbcsr_distribution_release(dist_b) DEALLOCATE (row_dist_c, col_dist_c) DEALLOCATE (sizes_m, sizes_n, sizes_k) ! Prepare test parameters IF (io_unit .GT. 0) THEN WRITE (io_unit, fmt_desc) "Testing with sizes", matrix_sizes(1:3), & "min/max block sizes", bmin, bmax, "transposed?", trs(1:2) END IF CALL mp_environ(numnodes, mynode, mp_group) pgiven = ASSOCIATED(nproc) IF (pgiven) pgiven = nproc(1) .NE. 0 IF (pgiven) THEN ALLOCATE (group_sizes(SIZE(nproc), 2)) group_sizes(:, 1) = nproc(:) group_sizes(:, 2) = 0 ELSE !ALLOCATE (group_sizes (numnodes, 2)) !DO test = numnodes, 1, -1 ! group_sizes(1+numnodes-test, 1:2) = (/ test, 0 /) !ENDDO ALLOCATE (group_sizes(1, 2)) group_sizes(1, 1:2) = (/numnodes, 0/) END IF t_a = 'N'; IF (trs(1)) t_a = 'T' t_b = 'N'; IF (trs(2)) t_b = 'T' SELECT CASE (test_type) CASE (dbcsr_test_mm) CALL test_multiplies_multiproc(group_sizes, & matrix_a, matrix_b, matrix_c, t_a, t_b, & dbcsr_scalar(REAL(alpha, real_8)), dbcsr_scalar(REAL(beta, real_8)), & n_loops=n_loops, eps=eps, & io_unit=io_unit, always_checksum=always_checksum, & retain_sparsity=retain_sparsity) CASE (dbcsr_test_binary_io) CALL test_binary_io(matrix_a, io_unit) END SELECT CALL dbcsr_release(matrix_a) CALL dbcsr_release(matrix_b) CALL dbcsr_release(matrix_c) CALL mp_comm_free(cart_group) CALL timestop(error_handle) END SUBROUTINE dbcsr_run_tests SUBROUTINE test_binary_io(matrix_a, io_unit) !! dumps and retrieves a dbcsr matrix, and checks a checksum TYPE(dbcsr_type) :: matrix_a !! matrix to be written INTEGER :: io_unit !! unit for status updates CHARACTER(LEN=100) :: file_name REAL(kind=real_8) :: norm, post, pre TYPE(dbcsr_type) :: matrix_a_read file_name = "test_dbcsr_binary_io.dat" pre = dbcsr_checksum(matrix_a, pos=.TRUE.) CALL dbcsr_binary_write(matrix_a, file_name) ! needs a new matrix, reading into matrix_a does not work CALL dbcsr_binary_read(file_name, distribution=dbcsr_distribution(matrix_a), & matrix_new=matrix_a_read) post = dbcsr_checksum(matrix_a_read, pos=.TRUE.) CALL dbcsr_add(matrix_a_read, matrix_a, -1.0_dp, 1.0_dp) norm = dbcsr_frobenius_norm(matrix_a_read) IF (io_unit > 0) THEN WRITE (io_unit, *) "checksums", pre, post WRITE (io_unit, *) "difference norm", norm END IF IF (norm /= 0.0_dp) & DBCSR_ABORT("bug in binary io") CALL dbcsr_release(matrix_a_read) END SUBROUTINE test_binary_io SUBROUTINE test_multiplies_multiproc(group_sizes, & matrix_a, matrix_b, matrix_c, & transa, transb, alpha, beta, limits, retain_sparsity, & n_loops, eps, & io_unit, always_checksum) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids INTEGER, DIMENSION(:, :) :: group_sizes !! array of (sub) communicator sizes to test (2-D) TYPE(dbcsr_type), INTENT(in) :: matrix_a, matrix_b, matrix_c !! matrices to multiply !! matrices to multiply !! matrices to multiply CHARACTER, INTENT(in) :: transa, transb TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta INTEGER, DIMENSION(6), INTENT(in), OPTIONAL :: limits LOGICAL, INTENT(in), OPTIONAL :: retain_sparsity INTEGER, INTENT(IN) :: n_loops REAL(kind=dp), INTENT(in) :: eps INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative LOGICAL :: always_checksum CHARACTER(len=*), PARAMETER :: routineN = 'test_multiplies_multiproc' INTEGER :: error_handle, & loop_iter, mynode, numnodes, test INTEGER(kind=int_8) :: flop, flop_sum INTEGER, DIMENSION(2) :: npdims INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_a, col_dist_b, col_dist_c, & row_dist_a, row_dist_b, row_dist_c LOGICAL :: i_am_alive REAL(kind=real_8) :: cs, cs_pos, flops_all, t1, t2 TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_mp_obj) :: mp_env TYPE(dbcsr_type) :: m_a, m_b, m_c, m_c_reserve TYPE(mp_comm_type) :: cart_group, group ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (SIZE(group_sizes, 2) /= 2) & DBCSR_ABORT("second dimension of group_sizes must be 2") p_sizes: DO test = 1, SIZE(group_sizes, 1) t2 = 0.0_real_8 flop_sum = 0 npdims(1:2) = group_sizes(test, 1:2) numnodes = npdims(1)*npdims(2) group = dbcsr_mp_group(dbcsr_distribution_mp( & dbcsr_distribution(matrix_c))) IF (numnodes .EQ. 0) THEN CALL dbcsr_mp_make_env(mp_env, cart_group, group, nprocs=MAXVAL(npdims)) ELSE CALL dbcsr_mp_make_env(mp_env, cart_group, group, pgrid_dims=npdims) END IF IF (numnodes < 0) & DBCSR_ABORT("Cartesian sides must be greater or equal to 0") i_am_alive = dbcsr_mp_active(mp_env) alive: IF (i_am_alive) THEN npdims(1) = dbcsr_mp_nprows(mp_env) npdims(2) = dbcsr_mp_npcols(mp_env) group = dbcsr_mp_group(mp_env) CALL mp_environ(numnodes, mynode, group) ! Row & column distributions CALL dbcsr_dist_bin(row_dist_a, & dbcsr_nblkrows_total(matrix_a), npdims(1), & dbcsr_row_block_sizes(matrix_a)) CALL dbcsr_dist_bin(col_dist_a, & dbcsr_nblkcols_total(matrix_a), npdims(2), & dbcsr_col_block_sizes(matrix_a)) CALL dbcsr_dist_bin(row_dist_b, & dbcsr_nblkrows_total(matrix_b), npdims(1), & dbcsr_row_block_sizes(matrix_b)) CALL dbcsr_dist_bin(col_dist_b, & dbcsr_nblkcols_total(matrix_b), npdims(2), & dbcsr_col_block_sizes(matrix_b)) CALL dbcsr_dist_bin(row_dist_c, & dbcsr_nblkrows_total(matrix_c), npdims(1), & dbcsr_row_block_sizes(matrix_c)) CALL dbcsr_dist_bin(col_dist_c, & dbcsr_nblkcols_total(matrix_c), npdims(2), & dbcsr_col_block_sizes(matrix_c)) CALL dbcsr_distribution_new(dist_a, & mp_env, row_dist_a, col_dist_a, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_b, & mp_env, row_dist_b, col_dist_b, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_c, & mp_env, row_dist_c, col_dist_c, reuse_arrays=.TRUE.) ! Redistribute the matrices ! A CALL dbcsr_create(m_a, "Test for "//TRIM(dbcsr_name(matrix_a)), & dist_a, dbcsr_type_no_symmetry, & row_blk_size_obj=matrix_a%row_blk_size, & col_blk_size_obj=matrix_a%col_blk_size, & data_type=dbcsr_get_data_type(matrix_a)) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_redistribute(matrix_a, m_a) ! B CALL dbcsr_create(m_b, "Test for "//TRIM(dbcsr_name(matrix_b)), & dist_b, dbcsr_type_no_symmetry, & row_blk_size_obj=matrix_b%row_blk_size, & col_blk_size_obj=matrix_b%col_blk_size, & data_type=dbcsr_get_data_type(matrix_b)) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_redistribute(matrix_b, m_b) ! C CALL dbcsr_create(m_c, "Test for "//TRIM(dbcsr_name(matrix_c)), & dist_c, dbcsr_type_no_symmetry, & row_blk_size_obj=matrix_c%row_blk_size, & col_blk_size_obj=matrix_c%col_blk_size, & data_type=dbcsr_get_data_type(matrix_c)) CALL dbcsr_distribution_release(dist_c) CALL dbcsr_redistribute(matrix_c, m_c) CALL dbcsr_copy(m_c_reserve, m_c) ! Perform multiply loops: DO loop_iter = 1, n_loops CALL dbcsr_release(m_c) CALL dbcsr_copy(m_c, m_c_reserve) CALL mp_sync(group) t1 = -m_walltime() IF (PRESENT(limits)) THEN IF (eps .LE. -0.0_dp) THEN CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & first_row=limits(1), & last_row=limits(2), & first_column=limits(3), & last_column=limits(4), & first_k=limits(5), & last_k=limits(6), & retain_sparsity=retain_sparsity, flop=flop) ELSE CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & first_row=limits(1), & last_row=limits(2), & first_column=limits(3), & last_column=limits(4), & first_k=limits(5), & last_k=limits(6), & retain_sparsity=retain_sparsity, flop=flop, & filter_eps=eps) END IF ELSE IF (eps .LE. -0.0_dp) THEN CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & retain_sparsity=retain_sparsity, flop=flop) ELSE CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & retain_sparsity=retain_sparsity, flop=flop, & filter_eps=eps) END IF END IF t1 = t1 + m_walltime() t2 = t2 + t1 flop_sum = flop_sum + flop ! CALL mp_max(t1, group) CALL mp_sum(flop, group) t1 = MAX(t1, EPSILON(t1)) flops_all = REAL(flop, KIND=real_8)/t1/numnodes/(1024*1024) IF (io_unit .GT. 0) THEN WRITE (io_unit, '(A,I5,A,I5,A,F12.3,A,I9,A)') & " loop ", loop_iter, " with ", numnodes, " MPI ranks: using ", t1, "s ", INT(flops_all), " Mflops/rank" CALL m_flush(io_unit) END IF IF (loop_iter .EQ. n_loops .OR. always_checksum) THEN cs = dbcsr_checksum(m_c) cs_pos = dbcsr_checksum(m_c, pos=.TRUE.) IF (io_unit > 0) THEN WRITE (io_unit, *) "Final checksums", cs, cs_pos END IF END IF END DO loops ! Release CALL dbcsr_mp_release(mp_env) CALL dbcsr_release(m_a) CALL dbcsr_release(m_b) CALL dbcsr_release(m_c) CALL dbcsr_release(m_c_reserve) END IF alive CALL mp_comm_free(cart_group) END DO p_sizes CALL timestop(error_handle) END SUBROUTINE test_multiplies_multiproc END MODULE dbcsr_tests dbcsr-2.8.0/src/ops/dbcsr_transformations.F000066400000000000000000003506571472627742600207640ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_transformations !! DBCSR transformations USE dbcsr_array_types, ONLY: array_data, & array_hold, & array_i1d_obj, & array_release USE dbcsr_block_access, ONLY: dbcsr_get_block_p, & dbcsr_put_block USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, & dbcsr_block_partial_copy, & dbcsr_block_real_neg, & dbcsr_block_transpose, & dbcsr_data_clear, & dbcsr_data_copy, & dbcsr_data_set USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_get_memory_type, & dbcsr_data_get_size, dbcsr_data_get_size_referenced, dbcsr_data_get_type, dbcsr_data_hold, & dbcsr_data_init, dbcsr_data_new, dbcsr_data_release, dbcsr_data_set_pointer, & dbcsr_data_set_size_referenced, dbcsr_get_data, dbcsr_type_1d_to_2d USE dbcsr_data_operations, ONLY: dbcsr_copy_sort_data, & dbcsr_switch_data_area USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_hold, dbcsr_distribution_local_cols, & dbcsr_distribution_local_rows, dbcsr_distribution_mp, dbcsr_distribution_ncols, & dbcsr_distribution_nlocal_cols, dbcsr_distribution_nlocal_rows, dbcsr_distribution_nrows, & dbcsr_distribution_release, dbcsr_distribution_row_dist USE dbcsr_dist_operations, ONLY: dbcsr_get_local_cols, & dbcsr_get_local_rows, & dbcsr_get_stored_coordinates, & dbcsr_reblocking_targets, & dbcsr_transpose_dims, & dbcsr_transpose_distribution USE dbcsr_dist_util, ONLY: convert_sizes_to_offsets, & dbcsr_checksum, & dbcsr_pack_meta, & dbcsr_unpack_meta, & dbcsr_verify_matrix, & get_internal_offsets, & global_offsets_to_local, & nfull_elements USE dbcsr_index_operations, ONLY: dbcsr_addto_index_array, & dbcsr_clearfrom_index_array, & dbcsr_repoint_index, & make_dense_index, & make_undense_index, & transpose_index_local USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_kinds, ONLY: dp, & int_8, & sp USE dbcsr_methods, ONLY: & dbcsr_col_block_sizes, dbcsr_distribution, dbcsr_get_data_type, dbcsr_get_matrix_type, & dbcsr_has_symmetry, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_nfullcols_total, & dbcsr_nfullrows_total, dbcsr_release, dbcsr_row_block_sizes, dbcsr_valid_index USE dbcsr_mp_methods, ONLY: & dbcsr_mp_grid_remove, dbcsr_mp_grid_setup, dbcsr_mp_group, dbcsr_mp_has_subgroups, & dbcsr_mp_my_col_group, dbcsr_mp_my_row_group, dbcsr_mp_mynode, dbcsr_mp_mypcol, & dbcsr_mp_myprow, dbcsr_mp_npcols, dbcsr_mp_nprows, dbcsr_mp_numnodes, dbcsr_mp_pgrid USE dbcsr_mp_operations, ONLY: dbcsr_allgatherv, & hybrid_alltoall_any, & hybrid_alltoall_c1, & hybrid_alltoall_d1, & hybrid_alltoall_i1, & hybrid_alltoall_s1, & hybrid_alltoall_z1 USE dbcsr_mpiwrap, ONLY: mp_allgather, & mp_alltoall, mp_comm_type USE dbcsr_operations, ONLY: dbcsr_set USE dbcsr_ptr_util, ONLY: pointer_view USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_iterator, dbcsr_meta_size, dbcsr_mp_obj, & dbcsr_repl_col, dbcsr_repl_full, dbcsr_repl_none, dbcsr_repl_row, dbcsr_slot_blk_p, & dbcsr_slot_col_i, dbcsr_slot_home_pcol, dbcsr_slot_home_prow, dbcsr_slot_nblks, & dbcsr_slot_nze, dbcsr_slot_row_p, dbcsr_type, dbcsr_type_complex_4, dbcsr_type_complex_8, & dbcsr_type_no_symmetry, dbcsr_type_real_4, dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_finalize, & dbcsr_work_create #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_transformations' LOGICAL, PARAMETER, PRIVATE :: careful_mod = .FALSE. PUBLIC :: dbcsr_desymmetrize_deep, & dbcsr_new_transposed, & dbcsr_transposed, & dbcsr_complete_redistribute, & dbcsr_redistribute, dbcsr_make_untransposed_blocks PUBLIC :: dbcsr_replicate_all, dbcsr_distribute, dbcsr_datablock_redistribute PUBLIC :: dbcsr_make_dense, dbcsr_make_undense, dbcsr_make_dense_low CONTAINS SUBROUTINE dbcsr_new_transposed(transposed, normal, shallow_data_copy, & transpose_data, transpose_distribution, transpose_index, & use_distribution, redistribute) !! Transposes a DBCSR matrix. !! !! Distribution options !! By default the distribution is transposed. If transpose_distribution !! is false, then an undetermined distribution is created that is !! compatible with the same process grid. TYPE(dbcsr_type), INTENT(INOUT) :: transposed !! transposed DBCSR matrix TYPE(dbcsr_type), INTENT(IN) :: normal !! input DBCSR matrix LOGICAL, INTENT(IN), OPTIONAL :: shallow_data_copy, transpose_data, & transpose_distribution, transpose_index !! only shallow data_copy; default is no; if set, the transpose_data option is ignored !! transpose data blocks, default is True !! transpose the distribution from the input matrix, default is True !! transpose the index (default=yes) or turn it into BCSC TYPE(dbcsr_distribution_obj), INTENT(IN), OPTIONAL :: use_distribution !! use this distribution LOGICAL, INTENT(IN), OPTIONAL :: redistribute !! redistributes the matrix; default is .TRUE. unless shallow or transpose_distribution are set. CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_new_transposed' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, stat INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_p LOGICAL :: redist, shallow, tr_blocks, tr_dist, & tr_index TYPE(dbcsr_distribution_obj) :: new_dist TYPE(dbcsr_type) :: t2 ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(normal)) & DBCSR_ABORT("Matrix does not exist.") ! Internalize options shallow = .FALSE. IF (PRESENT(shallow_data_copy)) shallow = shallow_data_copy tr_blocks = .TRUE. IF (PRESENT(transpose_data)) tr_blocks = transpose_data tr_dist = .TRUE. IF (PRESENT(transpose_distribution)) tr_dist = transpose_distribution tr_index = .TRUE. IF (PRESENT(transpose_index)) tr_index = transpose_index ! Prepare the distribution for the transposed matrix IF (PRESENT(use_distribution)) THEN IF (dbcsr_distribution_nrows(use_distribution) /= dbcsr_distribution_ncols(normal%dist)) & DBCSR_ABORT("Given distribution must be compatible with the current distribution") IF (dbcsr_distribution_ncols(use_distribution) /= dbcsr_distribution_nrows(normal%dist)) & DBCSR_ABORT("Given distribution must be compatible with the current distribution") new_dist = use_distribution CALL dbcsr_distribution_hold(new_dist) ELSE IF (tr_dist) THEN CALL dbcsr_transpose_distribution(new_dist, normal%dist) ELSE CALL dbcsr_transpose_dims(new_dist, normal%dist) END IF END IF ! Create the transposed matrix CALL dbcsr_create(transposed, name="transposed "//TRIM(normal%name), & template=normal, & dist=new_dist, & row_blk_size_obj=normal%col_blk_size, & col_blk_size_obj=normal%row_blk_size, & matrix_type=dbcsr_get_matrix_type(normal), & max_rbs=normal%max_cbs, & max_cbs=normal%max_rbs, & row_blk_offset=normal%col_blk_offset, & col_blk_offset=normal%row_blk_offset) CALL dbcsr_distribution_release(new_dist) ! Reserve the space for the new indices. IF (tr_index) THEN CALL dbcsr_addto_index_array(transposed, dbcsr_slot_row_p, & reservation=transposed%nblkrows_total + 1, extra=transposed%nblks*2) ELSE CALL dbcsr_addto_index_array(transposed, dbcsr_slot_row_p, & reservation=normal%nblkrows_total + 1, extra=transposed%nblks*2) END IF CALL dbcsr_addto_index_array(transposed, dbcsr_slot_col_i, & reservation=normal%nblks) CALL dbcsr_addto_index_array(transposed, dbcsr_slot_blk_p, & reservation=normal%nblks) CALL dbcsr_repoint_index(transposed) IF (.NOT. shallow) THEN CALL dbcsr_data_ensure_size(transposed%data_area, & dbcsr_data_get_size_referenced(normal%data_area), & nocopy=.TRUE.) END IF ! transposed%nblks = normal%nblks transposed%nze = normal%nze transposed%index(dbcsr_slot_nblks) = normal%nblks transposed%index(dbcsr_slot_nze) = normal%nze ! Transpose the local index. ALLOCATE (blk_p(normal%nblks), stat=stat) IF (stat /= 0) DBCSR_ABORT("blk_p") IF (tr_index) THEN CALL transpose_index_local(transposed%row_p, transposed%col_i, & normal%row_p, normal%col_i, blk_p, normal%blk_p) IF (dbg) THEN WRITE (*, *) 'orig. row_p', normal%row_p WRITE (*, *) 'orig. col_i', normal%col_i WRITE (*, *) 'orig. blk_p', normal%blk_p WRITE (*, *) 'new . row_p', transposed%row_p WRITE (*, *) 'new . col_i', transposed%col_i WRITE (*, *) 'new . blk_p', blk_p!transposed%blk_p END IF ELSE transposed%row_p(:) = normal%row_p(:) transposed%col_i(:) = normal%col_i(:) blk_p(:) = normal%blk_p(:) !transposed%transpose = .TRUE. END IF ! Copy the data IF (shallow) THEN CALL dbcsr_switch_data_area(transposed, normal%data_area) transposed%blk_p(1:transposed%nblks) = & -blk_p(1:transposed%nblks) ELSE CALL dbcsr_copy_sort_data(transposed%blk_p, blk_p, transposed%row_p, & transposed%col_i, array_data(transposed%row_blk_size), & array_data(transposed%col_blk_size), & transposed%data_area, normal%data_area, & mark_transposed=.not. tr_blocks, & transpose_blocks=tr_blocks) END IF transposed%valid = .TRUE. !CALL dbcsr_copy_sort_data (transposed%blk_p, blk_p, transposed%row_p,& ! transposed%col_i, array_data (transposed%row_blk_size),& ! array_data (transposed%col_blk_size),& ! transposed%data_area, normal%data_area,& ! transpose_blocks=.TRUE.) ! 1315 FORMAT(I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5, 1X, I5) IF (dbg) THEN WRITE (*, *) 'new FINAL index' WRITE (*, 1315) transposed%row_p WRITE (*, 1315) transposed%col_i WRITE (*, 1315) transposed%blk_p END IF ! IF (tr_index) DEALLOCATE (blk_p) ! IF (PRESENT(redistribute)) THEN redist = redistribute ELSE redist = .NOT. tr_dist .AND. .NOT. shallow END IF IF (redist) THEN !write (*,*)routineN//" redistributing" CALL dbcsr_create(t2, template=transposed) CALL dbcsr_redistribute(transposed, t2) CALL dbcsr_release(transposed) transposed = t2 END IF CALL timestop(handle) END SUBROUTINE dbcsr_new_transposed SUBROUTINE dbcsr_transposed(transposed, normal, shallow_data_copy, & !! Transposes a DBCSR matrix, keeping the same distribution transpose_data, transpose_distribution, use_distribution) TYPE(dbcsr_type), INTENT(INOUT) :: transposed TYPE(dbcsr_type), INTENT(IN) :: normal LOGICAL, INTENT(IN), OPTIONAL :: shallow_data_copy, transpose_data, & transpose_distribution TYPE(dbcsr_distribution_obj), INTENT(IN), & OPTIONAL :: use_distribution LOGICAL :: myshallow_data_copy, & mytranspose_distribution TYPE(dbcsr_distribution_obj) :: myuse_distribution ! set some defaults to make usage a bit less painful (fschiff) myshallow_data_copy = .FALSE. myuse_distribution = normal%dist mytranspose_distribution = .FALSE. IF (PRESENT(shallow_data_copy)) myshallow_data_copy = shallow_data_copy IF (PRESENT(use_distribution)) myuse_distribution = use_distribution IF (PRESENT(transpose_distribution)) mytranspose_distribution = transpose_distribution CALL dbcsr_new_transposed(transposed, normal, myshallow_data_copy, & transpose_data, mytranspose_distribution, & use_distribution=myuse_distribution) END SUBROUTINE dbcsr_transposed SUBROUTINE dbcsr_desymmetrize_deep(sm, desm, untransposed_data) !! Duplicates data in symmetric matrix to make it normal (w.r.t. data !! structure. Can handle symmetric/antisymmetric/hermitian/skewhermitian !! matrices TYPE(dbcsr_type), INTENT(IN) :: sm !! input symmetric matrix TYPE(dbcsr_type), INTENT(INOUT) :: desm !! desymmetrized matrix LOGICAL, INTENT(IN), OPTIONAL :: untransposed_data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_desymmetrize_deep' INTEGER, PARAMETER :: idata = 2, imeta = 1, metalen = 3 INTEGER :: blk, blk_l, blk_p, blk_ps, blks, col, col_size, dst_p, handle, & nsymmetries, numproc, nze, pcol, prow, row, row_size, src_p, stored_col, stored_row, & symmetry_i INTEGER, ALLOCATABLE, DIMENSION(:) :: rd_disp, recv_meta, rm_disp, sd_disp, & sdp, send_meta, sm_disp, smp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: recv_count, send_count, & total_recv_count, total_send_count INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, row_blk_size, & row_dist INTEGER, DIMENSION(:, :), POINTER :: blacs2mpi LOGICAL :: make_untr, tr TYPE(dbcsr_data_obj) :: recv_data, send_data TYPE(dbcsr_distribution_obj) :: target_dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj TYPE(mp_comm_type) :: mp_group ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(sm)) & DBCSR_ABORT("Input matrix is invalid.") IF (dbcsr_valid_index(desm)) THEN CALL dbcsr_release(desm) END IF CALL dbcsr_create(desm, sm, matrix_type="N") IF (PRESENT(untransposed_data)) THEN make_untr = untransposed_data ELSE make_untr = .FALSE. END IF nsymmetries = 1 IF (sm%symmetry) THEN nsymmetries = 2 END IF row_blk_size => array_data(sm%row_blk_size) col_blk_size => array_data(sm%col_blk_size) target_dist = sm%dist row_dist => dbcsr_distribution_row_dist(target_dist) col_dist => dbcsr_distribution_col_dist(target_dist) mp_obj = dbcsr_distribution_mp(target_dist) blacs2mpi => dbcsr_mp_pgrid(mp_obj) numproc = dbcsr_mp_numnodes(mp_obj) mp_group = dbcsr_mp_group(mp_obj) ! ALLOCATE (send_count(2, 0:numproc - 1)) ALLOCATE (recv_count(2, 0:numproc - 1)) ALLOCATE (total_send_count(2, 0:numproc - 1)) ALLOCATE (total_recv_count(2, 0:numproc - 1)) ALLOCATE (sdp(0:numproc - 1)) ALLOCATE (sd_disp(0:numproc - 1)) ALLOCATE (smp(0:numproc - 1)) ALLOCATE (sm_disp(0:numproc - 1)) ALLOCATE (rd_disp(0:numproc - 1)) ALLOCATE (rm_disp(0:numproc - 1)) ! desm%negate_real = sm%negate_real desm%negate_imaginary = sm%negate_imaginary ! Count initial sizes for sending. send_count(:, :) = 0 CALL dbcsr_iterator_start(iter, sm) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, & row_size=row_size, col_size=col_size) DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row END IF ! Where do we send this block? prow = row_dist(stored_row) pcol = col_dist(stored_col) dst_p = blacs2mpi(prow, pcol) nze = row_size*col_size send_count(imeta, dst_p) = send_count(imeta, dst_p) + 1 send_count(idata, dst_p) = send_count(idata, dst_p) + nze END DO ! symmetry_i END DO ! iter CALL dbcsr_iterator_stop(iter) ! CALL mp_alltoall(send_count, recv_count, 2, mp_group) ! ! Allocate data structures needed for data exchange. CALL dbcsr_data_init(recv_data) CALL dbcsr_data_new(recv_data, dbcsr_get_data_type(sm), & SUM(recv_count(idata, :))) ALLOCATE (recv_meta(metalen*SUM(recv_count(imeta, :)))) CALL dbcsr_data_init(send_data) CALL dbcsr_data_new(send_data, dbcsr_get_data_type(sm), & SUM(send_count(idata, :))) ALLOCATE (send_meta(metalen*SUM(send_count(imeta, :)))) ! ! Fill in the meta data structures and copy the data. DO dst_p = 0, numproc - 1 total_send_count(imeta, dst_p) = send_count(imeta, dst_p) total_send_count(idata, dst_p) = send_count(idata, dst_p) total_recv_count(imeta, dst_p) = recv_count(imeta, dst_p) total_recv_count(idata, dst_p) = recv_count(idata, dst_p) END DO sd_disp = -1; sm_disp = -1 rd_disp = -1; rm_disp = -1 sd_disp(0) = 1; sm_disp(0) = 1 rd_disp(0) = 1; rm_disp(0) = 1 DO dst_p = 1, numproc - 1 sm_disp(dst_p) = sm_disp(dst_p - 1) & + metalen*total_send_count(imeta, dst_p - 1) sd_disp(dst_p) = sd_disp(dst_p - 1) & + total_send_count(idata, dst_p - 1) rm_disp(dst_p) = rm_disp(dst_p - 1) & + metalen*total_recv_count(imeta, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) & + total_recv_count(idata, dst_p - 1) END DO sdp(:) = sd_disp smp(:) = sm_disp ! CALL dbcsr_iterator_start(iter, sm) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, blk_p=blk_p, & row_size=row_size, col_size=col_size) DO symmetry_i = 1, nsymmetries IF (symmetry_i .EQ. 1) THEN stored_row = row; stored_col = col; tr = .FALSE. ELSE IF (row .EQ. col) CYCLE stored_row = col; stored_col = row; tr = .TRUE. END IF ! Where do we send this block? prow = row_dist(stored_row) pcol = col_dist(stored_col) dst_p = blacs2mpi(prow, pcol) nze = row_size*col_size send_meta(smp(dst_p)) = stored_row send_meta(smp(dst_p) + 1) = stored_col send_meta(smp(dst_p) + 2) = sdp(dst_p) - sd_disp(dst_p) + 1 IF (make_untr) THEN CALL dbcsr_block_partial_copy(dst=send_data, & dst_rs=row_size, dst_cs=col_size, & dst_tr=symmetry_i .GT. 1, & dst_r_lb=1, dst_c_lb=1, dst_offset=sdp(dst_p) - 1, & nrow=row_size, ncol=col_size, & src=sm%data_area, & src_rs=row_size, src_cs=col_size, & src_tr=blk_p .LT. 0, & src_r_lb=1, src_c_lb=1, & src_offset=ABS(blk_p) - 1) IF (tr) THEN IF (sm%negate_real) THEN CALL dbcsr_block_real_neg(dst=send_data, row_size=row_size, & col_size=col_size, lb=sdp(dst_p)) END IF IF (sm%negate_imaginary) & CALL dbcsr_block_conjg(dst=send_data, row_size=row_size, & col_size=col_size, lb=sdp(dst_p)) END IF ELSE CALL dbcsr_data_copy(send_data, (/sdp(dst_p)/), (/nze/), & sm%data_area, (/ABS(blk_p)/), (/nze/)) IF (tr) & send_meta(smp(dst_p) + 2) = -send_meta(smp(dst_p) + 2) END IF smp(dst_p) = smp(dst_p) + metalen sdp(dst_p) = sdp(dst_p) + nze END DO ! symmetry_i END DO ! iter CALL dbcsr_iterator_stop(iter) ! Exchange the data and metadata structures. CALL hybrid_alltoall_any(send_data, & total_send_count(idata, :), sd_disp(:) - 1, & recv_data, & total_recv_count(idata, :), rd_disp(:) - 1, mp_obj) CALL mp_alltoall(send_meta(:), metalen*total_send_count(imeta, :), sm_disp(:) - 1, & recv_meta(:), metalen*total_recv_count(imeta, :), rm_disp(:) - 1, & mp_group) ! Now fill in the data. CALL dbcsr_work_create(desm, & SUM(recv_count(imeta, :)), & SUM(recv_count(idata, :)), n=1, & work_mutable=.FALSE.) ! Switch data data area of the work matrix with the received data ! (avoids copying). CALL dbcsr_data_hold(recv_data) CALL dbcsr_data_release(desm%wms(1)%data_area) desm%wms(1)%data_area = recv_data ! blk_ps = 1 blks = 1 ! WRITE(*,*)rm_disp ! WRITE(*,*)recv_count DO src_p = 0, numproc - 1 IF (careful_mod) THEN IF ((blks - 1)*3 /= rm_disp(src_p) - 1) & DBCSR_ABORT("Count mismatch") END IF blks = (rm_disp(src_p) - 1)/metalen + 1 DO blk_l = 1, recv_count(imeta, src_p) stored_row = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1)) stored_col = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 1) blk_p = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 2) desm%wms(1)%row_i(blks) = stored_row desm%wms(1)%col_i(blks) = stored_col desm%wms(1)%blk_p(blks) = SIGN(ABS(blk_p) + (rd_disp(src_p) - 1), blk_p) nze = row_blk_size(ABS(stored_row)) & *col_blk_size(stored_col) blk_ps = blk_ps + nze blks = blks + 1 END DO END DO ! desm%wms(1)%lastblk = blks - 1 desm%wms(1)%datasize = blk_ps - 1 CALL dbcsr_finalize(desm) DEALLOCATE (send_count) DEALLOCATE (recv_count) DEALLOCATE (sdp); DEALLOCATE (sd_disp) DEALLOCATE (smp); DEALLOCATE (sm_disp) DEALLOCATE (rd_disp) DEALLOCATE (rm_disp) CALL dbcsr_data_release(recv_data) DEALLOCATE (recv_meta) CALL dbcsr_data_release(send_data) DEALLOCATE (send_meta) CALL timestop(handle) END SUBROUTINE dbcsr_desymmetrize_deep SUBROUTINE dbcsr_distribute(matrix, fast) !! Distributes a matrix that is currently replicated. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to replicate LOGICAL, INTENT(in), OPTIONAL :: fast !! change just the index, don't touch the data CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_distribute' COMPLEX(KIND=dp), DIMENSION(:), POINTER, CONTIGUOUS :: c_dp COMPLEX(KIND=sp), DIMENSION(:), POINTER, CONTIGUOUS :: c_sp INTEGER :: blk, col, handle, mynode, nblks, nze, p, & row INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_size, row_blk_size, tmp_index LOGICAL :: mini, tr REAL(KIND=dp), DIMENSION(:), POINTER, CONTIGUOUS :: r_dp REAL(KIND=sp), DIMENSION(:), POINTER, CONTIGUOUS :: r_sp TYPE(dbcsr_data_obj) :: tmp_data TYPE(dbcsr_distribution_obj) :: dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj TYPE(dbcsr_type) :: distributed ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Matrix not initialized.") IF (matrix%replication_type .EQ. dbcsr_repl_none) & DBCSR_WARN("Distributing a non-replicated matrix makes no sense.") IF (PRESENT(fast)) THEN mini = fast ELSE mini = .FALSE. END IF SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_8) CALL dbcsr_get_data(matrix%data_area, r_dp) CASE (dbcsr_type_real_4) CALL dbcsr_get_data(matrix%data_area, r_sp) DBCSR_ABORT("Only real double precision") CASE (dbcsr_type_complex_8) CALL dbcsr_get_data(matrix%data_area, c_dp) DBCSR_ABORT("Only real double precision") CASE (dbcsr_type_complex_4) CALL dbcsr_get_data(matrix%data_area, c_sp) DBCSR_ABORT("Only real double precision") END SELECT row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) dist = dbcsr_distribution(matrix) mp_obj = dbcsr_distribution_mp(dist) mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(dist)) ! IF (mini) THEN ! We just mark the blocks as deleted. CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, r_dp, tr, blk) tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, row, col, p) IF (mynode .EQ. p) THEN matrix%blk_p(blk) = 0 END IF END DO CALL dbcsr_iterator_stop(iter) matrix%replication_type = dbcsr_repl_none ELSE CALL dbcsr_create(distributed, name='Distributed '//TRIM(matrix%name), & template=matrix, & matrix_type=dbcsr_type_no_symmetry, & replication_type=dbcsr_repl_none) distributed%replication_type = dbcsr_repl_none ! First count how many blocks are local. nze = 0 nblks = 0 CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, r_dp, tr, blk) tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, row, col, p) IF (mynode .EQ. p) THEN nze = nze + row_blk_size(row)*col_blk_size(col) nblks = nblks + 1 END IF END DO CALL dbcsr_iterator_stop(iter) ! Preallocate the array CALL dbcsr_work_create(distributed, nblks_guess=nblks, & sizedata_guess=nze, work_mutable=.FALSE.) ! Now actually do the work CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, r_dp, tr, blk) tr = .FALSE. CALL dbcsr_get_stored_coordinates(matrix, row, col, p) IF (mynode .EQ. p) THEN CALL dbcsr_put_block(distributed, row, col, r_dp, transposed=tr) END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_finalize(distributed) ! Now replace the data and index CALL dbcsr_switch_data_area(matrix, distributed%data_area, & previous_data_area=tmp_data) CALL dbcsr_switch_data_area(distributed, tmp_data) CALL dbcsr_data_release(tmp_data) tmp_index => matrix%index matrix%index => distributed%index distributed%index => tmp_index CALL dbcsr_repoint_index(matrix) matrix%nze = distributed%nze matrix%nblks = distributed%nblks CALL dbcsr_release(distributed) END IF CALL timestop(handle) END SUBROUTINE dbcsr_distribute SUBROUTINE dbcsr_make_untransposed_blocks(matrix) !! Detransposes all blocks in a matrix TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_untransposed_blocks' INTEGER :: blk, col, col_size, handle, row, row_size INTEGER, DIMENSION(:), POINTER :: cbs, rbs LOGICAL :: sym_negation, tr TYPE(dbcsr_data_obj) :: block_data TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) rbs => dbcsr_row_block_sizes(matrix) cbs => dbcsr_col_block_sizes(matrix) sym_negation = matrix%negate_real !$OMP PARALLEL DEFAULT(NONE) PRIVATE(block_data,iter,row,col,tr,blk,row_size,col_size) & !$OMP SHARED(matrix,rbs,cbs,sym_negation) CALL dbcsr_data_init(block_data) CALL dbcsr_data_new(block_data, dbcsr_get_data_type(matrix)) CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, block_data, & transposed=tr, & block_number=blk) IF (tr) THEN row_size = rbs(row) col_size = cbs(col) CALL dbcsr_block_transpose(block_data, col_size, row_size) IF (sym_negation) THEN SELECT CASE (block_data%d%data_type) CASE (dbcsr_type_real_4) block_data%d%r_sp(:) = -block_data%d%r_sp(:) CASE (dbcsr_type_real_8) block_data%d%r_dp(:) = -block_data%d%r_dp(:) CASE (dbcsr_type_complex_4) block_data%d%c_sp(:) = -block_data%d%c_sp(:) CASE (dbcsr_type_complex_8) block_data%d%c_dp(:) = -block_data%d%c_dp(:) END SELECT END IF matrix%blk_p(blk) = -matrix%blk_p(blk) END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block_data) CALL dbcsr_data_release(block_data) !$OMP END PARALLEL CALL timestop(handle) END SUBROUTINE dbcsr_make_untransposed_blocks SUBROUTINE dbcsr_make_dense(matrix, dense_matrix, dense_dist, & dense_row_sizes, dense_col_sizes, row_map, col_map) !! Makes a dense matrix, inplace. !! @note Used for making matrices dense/undense TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to make dense TYPE(dbcsr_type), INTENT(OUT) :: dense_matrix TYPE(dbcsr_distribution_obj), INTENT(INOUT) :: dense_dist TYPE(array_i1d_obj), INTENT(IN) :: dense_row_sizes, dense_col_sizes, & row_map, col_map CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_dense' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle REAL(kind=dp) :: cs TYPE(array_i1d_obj) :: dense_local_cols, dense_local_rows TYPE(dbcsr_distribution_obj) :: old_distribution ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) CALL dbcsr_create(dense_matrix, template=matrix, & dist=dense_dist, & row_blk_size_obj=dense_row_sizes, & col_blk_size_obj=dense_col_sizes) ! IF (dbg) THEN cs = dbcsr_checksum(matrix) WRITE (*, *) routineN//" prod cs pre", cs END IF old_distribution = dbcsr_distribution(matrix) ! Conversion of global to local offsets for the dense blocks CALL dbcsr_get_local_rows(dense_dist, dense_local_rows, & dense_matrix%index(dbcsr_slot_home_prow)) CALL dbcsr_get_local_cols(dense_dist, dense_local_cols, & dense_matrix%index(dbcsr_slot_home_pcol)) ! CALL dbcsr_make_dense_low(matrix, dense_matrix, & dbcsr_distribution_local_rows(old_distribution), & dbcsr_distribution_local_cols(old_distribution), & array_data(matrix%row_blk_offset), & array_data(matrix%col_blk_offset), & array_data(dense_local_rows), array_data(dense_local_cols), & array_data(dense_matrix%row_blk_offset), & array_data(dense_matrix%col_blk_offset), & array_data(row_map), array_data(col_map), .TRUE., .TRUE.) IF (dbg) THEN cs = dbcsr_checksum(dense_matrix) WRITE (*, *) routineN//" prod cs pst", cs END IF CALL timestop(handle) END SUBROUTINE dbcsr_make_dense SUBROUTINE dbcsr_make_dense_low(und_matrix, dense_matrix, & und_local_rows, und_local_cols, & und_row_blk_offsets, und_col_blk_offsets, & dense_local_rows, dense_local_cols, & dense_row_blk_offsets, dense_col_blk_offsets, & row_map, col_map, join_rows, join_cols) !! Copies a matrix and makes its data dense. !! @note the dense_matrix must have been created TYPE(dbcsr_type), INTENT(IN) :: und_matrix !! Original non-dense matrix TYPE(dbcsr_type), INTENT(INOUT) :: dense_matrix !! Dense copy of und_matrix INTEGER, DIMENSION(:), INTENT(IN) :: und_local_rows, und_local_cols, und_row_blk_offsets, & und_col_blk_offsets, dense_local_rows, dense_local_cols, dense_row_blk_offsets, & dense_col_blk_offsets, row_map, col_map !! The process-grid local rows of the non-dense und_matrix !! The process-grid local columns of the non-dense und_matrix !! The block offsets of the rows of the non-dense matrix !! The block offsets of the columns of the non-dense matrix !! The process-grid local rows of the dense matrix !! The process-grid local columns of the dense matrix !! The block offsets of the rows of the dense matrix !! The block offsets of the columns of the dense matrix !! Mapping of non-dense rows to dense rows !! Mapping of non-dense columns to dense columns LOGICAL, INTENT(IN) :: join_rows, join_cols !! Make rows dense !! Make columns dense CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_dense_low' INTEGER :: dense_nblkcols_local, dense_nblkcols_total, dense_nblkrows_local, & dense_nblkrows_total, dense_nlocal_blocks, error_handle, nfullcols, nfullrows, & und_nblkcols_total, und_nblkrows_total INTEGER, ALLOCATABLE, DIMENSION(:) :: col_internal_offsets, dense_local_col_blk_offsets, & dense_local_row_blk_offsets, row_internal_offsets, und_local_col_blk_offsets, & und_local_row_blk_offsets INTEGER, DIMENSION(dbcsr_meta_size) :: meta TYPE(dbcsr_data_obj) :: dense_data, und_data ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! nfullrows = nfull_elements(und_row_blk_offsets, und_local_rows) nfullcols = nfull_elements(und_col_blk_offsets, und_local_cols) ! und_nblkrows_total = SIZE(und_row_blk_offsets) - 1 und_nblkcols_total = SIZE(und_col_blk_offsets) - 1 ! ! Find the local data offsets (but indexed by the global ! rows/columns) for the undense data. ALLOCATE (und_local_row_blk_offsets(und_nblkrows_total + 1)) ALLOCATE (und_local_col_blk_offsets(und_nblkcols_total + 1)) CALL global_offsets_to_local( & und_row_blk_offsets, & und_local_rows, & und_local_row_blk_offsets) CALL global_offsets_to_local( & und_col_blk_offsets, & und_local_cols, & und_local_col_blk_offsets) ! dense_nblkrows_total = SIZE(dense_row_blk_offsets) - 1 dense_nblkcols_total = SIZE(dense_col_blk_offsets) - 1 dense_nblkrows_local = SIZE(dense_local_rows) dense_nblkcols_local = SIZE(dense_local_cols) ! ! Find the local data offsets (but indexed by the (dense) global ! rows/columns) for the dense data. ALLOCATE (dense_local_row_blk_offsets(dense_nblkrows_total + 1)) ALLOCATE (dense_local_col_blk_offsets(dense_nblkcols_total + 1)) CALL global_offsets_to_local( & dense_row_blk_offsets, & dense_local_rows, & dense_local_row_blk_offsets) CALL global_offsets_to_local( & dense_col_blk_offsets, & dense_local_cols, & dense_local_col_blk_offsets) ! Find the offset of blocks within dense rows/columns. This is needed ! since the blocked rows/columns are not necessarily in the same order. ALLOCATE (row_internal_offsets(und_nblkrows_total)) ALLOCATE (col_internal_offsets(und_nblkcols_total)) CALL get_internal_offsets( & und_local_rows, row_map, & und_local_row_blk_offsets, & dense_local_row_blk_offsets, & row_internal_offsets) CALL get_internal_offsets( & und_local_cols, col_map, & und_local_col_blk_offsets, & dense_local_col_blk_offsets, & col_internal_offsets) ! und_data = und_matrix%data_area CALL dbcsr_data_hold(und_data) CALL dbcsr_data_init(dense_data) CALL dbcsr_data_new(dense_data, dbcsr_data_get_type(und_data), & data_size=nfullrows*nfullcols, & memory_type=dbcsr_data_get_memory_type(und_data)) ! ! Reshuffle the data CALL make_dense_data(und_matrix, & dense_data, nfullrows, nfullcols, & und_local_row_blk_offsets, und_local_col_blk_offsets, & dense_local_row_blk_offsets, dense_local_col_blk_offsets, & row_map=row_map, col_map=col_map, & row_internal_offsets=row_internal_offsets, & col_internal_offsets=col_internal_offsets, & join_rows=join_rows, join_cols=join_cols, make_tr=.FALSE.) CALL dbcsr_switch_data_area(dense_matrix, dense_data) CALL dbcsr_data_release(dense_data) CALL dbcsr_data_release(und_data) ! ! Create the new dense index. dense_nlocal_blocks = dense_nblkrows_local*dense_nblkcols_local CALL dbcsr_addto_index_array(dense_matrix, & dbcsr_slot_row_p, & reservation=dense_nblkrows_total + 1, extra=2*dense_nlocal_blocks) CALL dbcsr_addto_index_array(dense_matrix, & dbcsr_slot_col_i, & reservation=dense_nlocal_blocks) CALL dbcsr_addto_index_array(dense_matrix, & dbcsr_slot_blk_p, & reservation=dense_nlocal_blocks) ! meta = dense_matrix%index(1:dbcsr_meta_size) CALL dbcsr_pack_meta(dense_matrix, meta) meta(dbcsr_slot_nze) = nfullrows*nfullcols meta(dbcsr_slot_nblks) = dense_nlocal_blocks CALL make_dense_index(dense_matrix%row_p, & dense_matrix%col_i, & dense_matrix%blk_p, & dense_nblkrows_total, dense_nblkcols_total, & dense_local_rows, & dense_local_cols, & dense_local_row_blk_offsets, & dense_local_col_blk_offsets, & make_tr=.FALSE., & meta=meta) CALL dbcsr_unpack_meta(dense_matrix, meta) ! DEALLOCATE (und_local_row_blk_offsets) DEALLOCATE (und_local_col_blk_offsets) DEALLOCATE (dense_local_row_blk_offsets) DEALLOCATE (dense_local_col_blk_offsets) DEALLOCATE (row_internal_offsets) DEALLOCATE (col_internal_offsets) ! CALL timestop(error_handle) END SUBROUTINE dbcsr_make_dense_low SUBROUTINE dbcsr_make_undense(matrix, undense_matrix, distribution, & row_blk_offsets, col_blk_offsets, row_blk_sizes, col_blk_sizes, & row_map, col_map) !! Makes a blocked matrix from a dense matrix, inplace !! @note Used for making matrices dense/undense TYPE(dbcsr_type), INTENT(IN) :: matrix !! dense matrix TYPE(dbcsr_type), INTENT(INOUT) :: undense_matrix !! matrix to make undense TYPE(dbcsr_distribution_obj), INTENT(IN) :: distribution !! distribution of non-dense rows and columns TYPE(array_i1d_obj), INTENT(IN) :: row_blk_offsets, col_blk_offsets, & row_blk_sizes, col_blk_sizes, row_map, & col_map !! non-dense row block offsets !! non-dense column block offsets !! non-dense row block sizes !! non-dense column block sizes !! mapping from non-dense rows !! mapping from non-dense columns CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_make_undense' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, nblkcols_local, nblkcols_total, & nblkrows_local, nblkrows_total, & nfullcols_local, nfullrows_local INTEGER, ALLOCATABLE, DIMENSION(:) :: col_internal_offsets, dense_local_col_blk_offsets, & dense_local_row_blk_offsets, local_col_blk_offsets, local_row_blk_offsets, & row_internal_offsets INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: local_cols, local_rows, meta REAL(kind=dp) :: cs TYPE(dbcsr_data_obj) :: blocked_data, dense_data TYPE(dbcsr_distribution_obj) :: dense_distribution ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (dbg) THEN cs = dbcsr_checksum(matrix) WRITE (*, *) routineN//" prod cs pre", cs END IF dense_distribution = dbcsr_distribution(matrix) nfullrows_local = matrix%nfullrows_local nfullcols_local = matrix%nfullcols_local nblkrows_local = dbcsr_distribution_nlocal_rows(distribution) nblkcols_local = dbcsr_distribution_nlocal_cols(distribution) nblkrows_total = dbcsr_distribution_nrows(distribution) nblkcols_total = dbcsr_distribution_ncols(distribution) local_rows => dbcsr_distribution_local_rows(distribution) local_cols => dbcsr_distribution_local_cols(distribution) CALL dbcsr_create(undense_matrix, template=matrix, & dist=distribution, & row_blk_size_obj=row_blk_sizes, & col_blk_size_obj=col_blk_sizes) ! Restore previous offsets, just to try to keep the same memory. CALL array_release(undense_matrix%row_blk_offset) CALL array_release(undense_matrix%col_blk_offset) undense_matrix%row_blk_offset = row_blk_offsets undense_matrix%col_blk_offset = col_blk_offsets CALL array_hold(undense_matrix%row_blk_offset) CALL array_hold(undense_matrix%col_blk_offset) ! ALLOCATE (local_row_blk_offsets(nblkrows_total + 1)) ALLOCATE (local_col_blk_offsets(nblkcols_total + 1)) CALL dbcsr_clearfrom_index_array(undense_matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(undense_matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(undense_matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(undense_matrix, dbcsr_slot_row_p, & reservation=nblkrows_total + 1, extra=nblkrows_local*nblkcols_local*2) CALL dbcsr_addto_index_array(undense_matrix, dbcsr_slot_col_i, & reservation=nblkrows_local*nblkcols_local) CALL dbcsr_addto_index_array(undense_matrix, dbcsr_slot_blk_p, & reservation=nblkrows_local*nblkcols_local) meta => undense_matrix%index(1:dbcsr_meta_size) CALL dbcsr_pack_meta(undense_matrix, meta) meta(dbcsr_slot_nblks) = nblkrows_local*nblkcols_local meta(dbcsr_slot_nze) = nfullrows_local*nfullcols_local CALL global_offsets_to_local(array_data(row_blk_offsets), & local_rows, local_row_blk_offsets(1:nblkrows_local + 1)) CALL global_offsets_to_local(array_data(col_blk_offsets), & local_cols, local_col_blk_offsets(1:nblkcols_local + 1)) CALL make_undense_index(undense_matrix%row_p, undense_matrix%col_i, undense_matrix%blk_p, & distribution, & local_row_blk_offsets(1:nblkrows_local + 1), & local_col_blk_offsets(1:nblkcols_local + 1), & meta) CALL dbcsr_unpack_meta(undense_matrix, meta) ! CALL global_offsets_to_local(array_data(row_blk_offsets), & local_rows, local_row_blk_offsets) CALL global_offsets_to_local(array_data(col_blk_offsets), & local_cols, local_col_blk_offsets) ! ALLOCATE (dense_local_row_blk_offsets(1 + dbcsr_distribution_nrows(dense_distribution))) ALLOCATE (dense_local_col_blk_offsets(1 + dbcsr_distribution_ncols(dense_distribution))) CALL global_offsets_to_local(array_data(matrix%row_blk_offset), & dbcsr_distribution_local_rows(dense_distribution), & dense_local_row_blk_offsets) CALL global_offsets_to_local(array_data(matrix%col_blk_offset), & dbcsr_distribution_local_cols(dense_distribution), & dense_local_col_blk_offsets) ! Find the offset of blocks within dense rows/columns. This is needed ! since the blocked rows/columns are not necessarily in the same order. ALLOCATE (row_internal_offsets(nblkrows_total)) ALLOCATE (col_internal_offsets(nblkcols_total)) CALL get_internal_offsets( & local_rows, array_data(row_map), & local_row_blk_offsets, & dense_local_row_blk_offsets, & row_internal_offsets) CALL get_internal_offsets( & local_cols, array_data(col_map), & local_col_blk_offsets, & dense_local_col_blk_offsets, & col_internal_offsets) ! dense_data = matrix%data_area CALL dbcsr_data_hold(dense_data) CALL dbcsr_data_init(blocked_data) CALL dbcsr_data_new(blocked_data, dbcsr_data_get_type(dense_data), & data_size=nfullrows_local*nfullcols_local, & memory_type=dbcsr_data_get_memory_type(dense_data)) CALL dbcsr_switch_data_area(undense_matrix, blocked_data) CALL dbcsr_data_release(blocked_data) ! Reshuffle the data CALL make_undense_data(undense_matrix, dense_data, & nfullrows_local, nfullcols_local, & dense_local_row_blk_offsets, dense_local_col_blk_offsets, & array_data(row_map), array_data(col_map), & row_internal_offsets, col_internal_offsets) CALL dbcsr_data_release(dense_data) IF (dbg) THEN cs = dbcsr_checksum(matrix) WRITE (*, *) routineN//" prod cs pst", cs END IF DEALLOCATE (local_row_blk_offsets) DEALLOCATE (local_col_blk_offsets) DEALLOCATE (dense_local_row_blk_offsets) DEALLOCATE (dense_local_col_blk_offsets) DEALLOCATE (row_internal_offsets) DEALLOCATE (col_internal_offsets) CALL timestop(handle) END SUBROUTINE dbcsr_make_undense SUBROUTINE make_dense_data(matrix, dense_data, nfullrows, nfullcols, & und_row_blk_offsets, und_col_blk_offsets, & dense_row_blk_offsets, dense_col_blk_offsets, & row_map, col_map, & row_internal_offsets, col_internal_offsets, & join_rows, join_cols, make_tr) !! Shuffles the data from blocked to standard dense form !! @note Used for making matrices dense/undense TYPE(dbcsr_type), INTENT(IN) :: matrix !! Existing blocked matrix TYPE(dbcsr_data_obj), INTENT(INOUT) :: dense_data !! Dense data INTEGER, INTENT(IN) :: nfullrows, nfullcols !! size of new data !! size of new data INTEGER, DIMENSION(:), INTENT(IN) :: und_row_blk_offsets, und_col_blk_offsets, & dense_row_blk_offsets, dense_col_blk_offsets, row_map, col_map, row_internal_offsets, & col_internal_offsets LOGICAL, INTENT(IN) :: join_rows, join_cols, make_tr !! make rows dense, default is yes !! make columns dense, default is yes !! make the dense blocks transposed CHARACTER(len=*), PARAMETER :: routineN = 'make_dense_data' INTEGER :: blk_col, blk_col_size, blk_row, blk_row_size, dense_col, dense_row, error_handle, & target_col_offset, target_cs, target_offset, target_row_offset, target_rs, tco, tro LOGICAL :: tr TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) IF (dbcsr_data_get_size(dense_data) < nfullrows*nfullcols) & DBCSR_ABORT("Dense data too small") IF (.NOT. join_cols .AND. .NOT. join_rows) & DBCSR_WARN("Joining neither rows nor columns is untested") ! CALL dbcsr_data_clear(dense_data) IF (dbcsr_data_get_size(matrix%data_area) .GT. 0 & .AND. nfullrows .GT. 0 .AND. nfullcols .GT. 0) THEN !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (block, iter, & !$OMP target_rs, target_cs, blk_row, blk_col, tr, blk_row_size, blk_col_size,& !$OMP tro, tco, target_offset,& !$OMP target_row_offset, target_col_offset,& !$OMP dense_row, dense_col) & !$OMP SHARED (& !$OMP dense_data, matrix, & !$OMP make_tr, join_rows, join_cols, & !$OMP und_row_blk_offsets, und_col_blk_offsets,& !$OMP dense_row_blk_offsets, dense_col_blk_offsets,& !$OMP row_internal_offsets, col_internal_offsets,& !$OMP row_map, col_map,& !$OMP nfullrows, nfullcols) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, & dbcsr_type_1d_to_2d(dbcsr_data_get_type(dense_data))) CALL dbcsr_iterator_start(iter, matrix, dynamic=.TRUE., shared=.TRUE., & contiguous_pointers=.FALSE., read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_row, blk_col, block, tr, & row_size=blk_row_size, col_size=blk_col_size) dense_row = row_map(blk_row) dense_col = col_map(blk_col) ! ! Calculate the target block row/column size and the offset ! within the target block where the undense block is placed. IF (join_rows) THEN target_row_offset = dense_row_blk_offsets(dense_row) target_rs = dense_row_blk_offsets(dense_row + 1) - & dense_row_blk_offsets(dense_row) tro = 1 + row_internal_offsets(blk_row) ELSE target_row_offset = und_row_blk_offsets(blk_row) target_rs = blk_row_size tro = 1 END IF IF (join_cols) THEN target_col_offset = dense_col_blk_offsets(dense_col) target_cs = dense_col_blk_offsets(dense_col + 1) - & dense_col_blk_offsets(dense_col) tco = 1 + col_internal_offsets(blk_col) ELSE target_col_offset = und_col_blk_offsets(blk_col) target_cs = blk_col_size tco = 1 END IF target_offset = (target_row_offset - 1)*nfullcols & + (target_col_offset - 1)*( & dense_row_blk_offsets(dense_row + 1) - & dense_row_blk_offsets(dense_row)) CALL dbcsr_block_partial_copy(dst=dense_data, & dst_offset=target_offset, & dst_rs=target_rs, dst_cs=target_cs, dst_tr=make_tr, & dst_r_lb=tro, dst_c_lb=tco, & src=block, src_rs=blk_row_size, src_cs=blk_col_size, src_tr=tr, & src_r_lb=1, src_c_lb=1, nrow=blk_row_size, ncol=blk_col_size) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) !$OMP END PARALLEL END IF CALL timestop(error_handle) END SUBROUTINE make_dense_data SUBROUTINE make_undense_data(matrix, dense_data, nfullrows, nfullcols, & dense_row_blk_offsets, dense_col_blk_offsets, & row_map, col_map, row_internal_offsets, col_internal_offsets) !! Shuffles the data from standard dense to blocked form !! @note Used for making matrices dense/undense TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! Matrix with data to fill TYPE(dbcsr_data_obj), INTENT(IN) :: dense_data !! Dense data INTEGER, INTENT(IN) :: nfullrows, nfullcols !! number of full rows in local submatrix !! number of full columns in local submatrix INTEGER, DIMENSION(:), INTENT(IN) :: dense_row_blk_offsets, & dense_col_blk_offsets, row_map, & col_map, row_internal_offsets, & col_internal_offsets !! row block offsets for dense data !! column block offsets for dense data !! mapping from undense to dense rows !! mapping from undense to dense rows INTEGER :: blk_col, blk_col_size, blk_row, blk_row_size, dense_col, dense_col_offset, & dense_cs, dense_offset, dense_row, dense_row_offset, dense_rs, sco, sro LOGICAL :: tr TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- IF (dbcsr_data_get_size(dense_data) < nfullrows*nfullcols) & DBCSR_ABORT("Dense data too small") IF (dbcsr_data_get_size(matrix%data_area) .GT. 0) THEN CALL dbcsr_data_clear(matrix%data_area) !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (block, iter,& !$OMP blk_row, blk_col, tr,& !$OMP blk_row_size, blk_col_size, sro, sco,& !$OMP dense_row_offset, dense_col_offset, dense_row, dense_col,& !$OMP dense_cs, dense_rs,& !$OMP dense_offset) & !$OMP SHARED (& !$OMP matrix, dense_data, & !$OMP nfullrows, nfullcols, & !$OMP dense_row_blk_offsets, dense_col_blk_offsets,& !$OMP row_map, col_map,& !$OMP row_internal_offsets, col_internal_offsets) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, & dbcsr_type_1d_to_2d(dbcsr_data_get_type(dense_data))) CALL dbcsr_iterator_start(iter, matrix, dynamic=.TRUE., shared=.TRUE., & contiguous_pointers=.FALSE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_row, blk_col, block, tr, & row_size=blk_row_size, col_size=blk_col_size) dense_row = row_map(blk_row) dense_col = col_map(blk_col) dense_row_offset = dense_row_blk_offsets(dense_row) dense_col_offset = dense_col_blk_offsets(dense_col) dense_rs = dense_row_blk_offsets(dense_row + 1) - & dense_row_blk_offsets(dense_row) dense_cs = dense_col_blk_offsets(dense_col + 1) - & dense_col_blk_offsets(dense_col) sro = 1 + row_internal_offsets(blk_row) sco = 1 + col_internal_offsets(blk_col) dense_offset = (dense_row_offset - 1)*nfullcols & + (dense_col_offset - 1)*dense_rs CALL dbcsr_block_partial_copy( & dst=block, dst_rs=blk_row_size, dst_cs=blk_col_size, dst_tr=tr, & dst_r_lb=1, dst_c_lb=1, & src=dense_data, src_offset=dense_offset, & src_rs=dense_rs, src_cs=dense_cs, src_tr=.FALSE., & src_r_lb=sro, src_c_lb=sco, & nrow=blk_row_size, ncol=blk_col_size) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) !$OMP END PARALLEL END IF END SUBROUTINE make_undense_data SUBROUTINE dbcsr_replicate_all(matrix) !! Replicates a DBCSR on all processors. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to replicate CALL dbcsr_replicate(matrix, replicate_rows=.TRUE., & replicate_columns=.TRUE.) END SUBROUTINE dbcsr_replicate_all SUBROUTINE dbcsr_replicate(matrix, replicate_rows, replicate_columns, & restrict_source) !! Replicates a DBCSR matrix among process rows and columns !! !! Direction definition !! Row replication means that all processors in a process grid sharing !! the same row get the data of the entire row. (In a 1-column grid the !! operation has no effect.) Similar logic applies to column replication. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to replicate LOGICAL, INTENT(IN) :: replicate_rows, replicate_columns !! Row should be replicated among all processors !! Column should be replicated among all processors INTEGER, INTENT(IN), OPTIONAL :: restrict_source !! Send only from this node (ignores blocks on other nodes) CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_replicate' INTEGER, PARAMETER :: metalen = 3 LOGICAL, PARAMETER :: dbg = .FALSE. CHARACTER :: rep_type INTEGER :: blk, blk_l, blk_p, blk_ps, blks, col, col_size, data_type, dst_p, handle, & mynode, mypcol, myprow, nblks, numnodes, nze, offset, row, row_size, smp, & src_p, stored_blk_p, stored_col, stored_row INTEGER, ALLOCATABLE, DIMENSION(:) :: rd_disp, recv_meta, rm_disp, send_meta INTEGER, ALLOCATABLE, DIMENSION(:, :) :: recv_count INTEGER, DIMENSION(2) :: send_count INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_size, col_dist, row_blk_size, & row_dist, tmp_index INTEGER, DIMENSION(:, :), POINTER :: blacs2mpi LOGICAL :: had_subcomms, i_am_restricted, rest_src, & tr TYPE(dbcsr_data_obj) :: data_block, recv_data, send_data, & tmp_data TYPE(dbcsr_distribution_obj) :: target_dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj TYPE(dbcsr_type) :: replicated TYPE(mp_comm_type) :: mp_group ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Matrix not initialized.") !IF(matrix%replication_type /= dbcsr_repl_none) & ! DBCSR_WARN("Replicating a non-distributed matrix makes no sense.") IF (replicate_rows .AND. replicate_columns) THEN rep_type = dbcsr_repl_full ELSEIF (replicate_rows .AND. .NOT. replicate_columns) THEN rep_type = dbcsr_repl_row ELSEIF (replicate_columns .AND. .NOT. replicate_rows) THEN rep_type = dbcsr_repl_col ELSE rep_type = dbcsr_repl_none IF (.NOT. replicate_rows .AND. .NOT. replicate_columns) & DBCSR_ABORT("Some replication must be specified") END IF data_type = dbcsr_get_data_type(matrix) row_blk_size => array_data(matrix%row_blk_size) col_blk_size => array_data(matrix%col_blk_size) target_dist = matrix%dist row_dist => dbcsr_distribution_row_dist(target_dist) col_dist => dbcsr_distribution_col_dist(target_dist) mp_obj = dbcsr_distribution_mp(target_dist) blacs2mpi => dbcsr_mp_pgrid(mp_obj) numnodes = dbcsr_mp_numnodes(mp_obj) mynode = dbcsr_mp_mynode(mp_obj) myprow = dbcsr_mp_myprow(mp_obj) mypcol = dbcsr_mp_mypcol(mp_obj) IF (MAXVAL(row_dist) .GT. UBOUND(blacs2mpi, 1)) & DBCSR_ABORT('Row distribution references unexistent processor rows') IF (dbg) THEN IF (MAXVAL(row_dist) .NE. UBOUND(blacs2mpi, 1)) & DBCSR_WARN('Range of row distribution not equal to processor rows') END IF IF (MAXVAL(col_dist) .GT. UBOUND(blacs2mpi, 2)) & DBCSR_ABORT('Col distribution references unexistent processor cols') IF (dbg) THEN IF (MAXVAL(col_dist) .NE. UBOUND(blacs2mpi, 2)) & DBCSR_WARN('Range of col distribution not equal to processor cols') END IF ! Define the number of nodes with which I will communicate. Also ! setup row and column communicators. had_subcomms = dbcsr_mp_has_subgroups(mp_obj) SELECT CASE (rep_type) CASE (dbcsr_repl_full) numnodes = dbcsr_mp_numnodes(mp_obj) mp_group = dbcsr_mp_group(mp_obj) mynode = dbcsr_mp_mynode(mp_obj) CASE (dbcsr_repl_row) numnodes = dbcsr_mp_npcols(mp_obj) CALL dbcsr_mp_grid_setup(mp_obj) mp_group = dbcsr_mp_my_row_group(mp_obj) mynode = dbcsr_mp_mypcol(mp_obj) CASE (dbcsr_repl_col) numnodes = dbcsr_mp_nprows(mp_obj) CALL dbcsr_mp_grid_setup(mp_obj) mp_group = dbcsr_mp_my_col_group(mp_obj) mynode = dbcsr_mp_myprow(mp_obj) CASE (dbcsr_repl_none) numnodes = 1 mp_group = dbcsr_mp_group(mp_obj) mynode = 0 END SELECT IF ((rep_type == dbcsr_repl_row .OR. rep_type == dbcsr_repl_col) .AND. .NOT. dbcsr_mp_has_subgroups(mp_obj)) & DBCSR_ABORT("Only full replication supported when subcommunicators are turned off.") ! IF (PRESENT(restrict_source)) THEN rest_src = .TRUE. i_am_restricted = mynode .NE. restrict_source ELSE rest_src = .FALSE. i_am_restricted = .FALSE. END IF ! ALLOCATE (recv_count(2, 0:numnodes - 1)) ALLOCATE (rd_disp(0:numnodes - 1)) ALLOCATE (rm_disp(0:numnodes - 1)) CALL dbcsr_create(replicated, name='Replicated '//TRIM(matrix%name), & template=matrix, & matrix_type=dbcsr_type_no_symmetry, & replication_type=rep_type) ! ! Count initial sizes for sending. Also, ensure that blocks are on their ! home processors. send_count(1:2) = 0 CALL dbcsr_iterator_start(iter, matrix) IF (.NOT. i_am_restricted) THEN DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, & row_size=row_size, col_size=col_size, blk=blk) !tr = .FALSE. !CALL dbcsr_get_stored_coordinates (matrix, row, col, tr, dst_p) !IF(dst_p /= mynode) & ! DBCSR_ABORT("Matrix is not correctly distributed. Call dbcsr_redistribute.") nze = row_size*col_size send_count(1) = send_count(1) + 1 send_count(2) = send_count(2) + nze END DO send_count(2) = dbcsr_data_get_size_referenced(matrix%data_area) END IF CALL dbcsr_iterator_stop(iter) ! Exchange how much data others have. CALL mp_allgather(send_count(1:2), recv_count, mp_group) CALL dbcsr_data_init(recv_data) nze = SUM(recv_count(2, :)) nblks = SUM(recv_count(1, :)) CALL dbcsr_data_new(recv_data, data_type=data_type, data_size=nze) ! send_data should have the correct size CALL dbcsr_data_init(send_data) IF (send_count(2) .EQ. 0) THEN CALL dbcsr_data_new(send_data, data_type=data_type, data_size=0) ELSE CALL dbcsr_data_new(send_data, data_type=data_type) send_data = pointer_view(send_data, matrix%data_area, 1, send_count(2)) END IF ALLOCATE (recv_meta(metalen*nblks)) ALLOCATE (send_meta(metalen*send_count(1))) recv_meta(:) = 0 ! Fill in the meta data structures and copy the data. rd_disp = -1; rm_disp = -1 rd_disp(0) = 1; rm_disp(0) = 1 DO dst_p = 1, numnodes - 1 rm_disp(dst_p) = rm_disp(dst_p - 1) & + metalen*recv_count(1, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) & + recv_count(2, dst_p - 1) END DO CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, data_type=data_type) CALL dbcsr_iterator_start(iter, matrix) smp = 1 IF (.NOT. i_am_restricted) THEN DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, & transposed=tr, blk_p=blk_p) send_meta(smp + 0) = row send_meta(smp + 1) = col send_meta(smp + 2) = blk_p smp = smp + metalen END DO END IF CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) ! Exchange the data and metadata structures. CALL mp_allgather(send_meta, recv_meta, metalen*recv_count(1, :), & rm_disp - 1, mp_group) CALL dbcsr_allgatherv(send_data, dbcsr_data_get_size(send_data), & recv_data, recv_count(2, :), & rd_disp - 1, mp_group) ! Release the send buffer. If it had a non-zero size then it was a ! pointer into the regular matrix and the data pointer should be ! cleared and not deallocated. IF (send_count(2) .NE. 0) THEN CALL dbcsr_data_clear_pointer(send_data) END IF CALL dbcsr_data_release(send_data) ! ! Now fill in the data. CALL dbcsr_work_create(replicated, & SUM(recv_count(1, :)), & SUM(recv_count(2, :)), n=1, & work_mutable=.FALSE.) CALL dbcsr_data_hold(recv_data) CALL dbcsr_data_release(replicated%wms(1)%data_area) replicated%wms(1)%data_area = recv_data blk_ps = 1 blks = 1 DO src_p = 0, numnodes - 1 nze = recv_count(2, src_p) !CALL dbcsr_data_set (replicated%wms(1)%data_area, blk_ps, nze,& ! recv_data, rd_disp(src_p)) offset = rd_disp(src_p) - 1 DO blk_l = 1, recv_count(1, src_p) IF (dbg) WRITE (*, *) "src_p, blk_l", src_p, blk_l stored_row = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1)) stored_col = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 1) stored_blk_p = recv_meta(rm_disp(src_p) + metalen*(blk_l - 1) + 2) replicated%wms(1)%row_i(blks) = stored_row replicated%wms(1)%col_i(blks) = stored_col replicated%wms(1)%blk_p(blks) = SIGN(ABS(stored_blk_p) + offset, & stored_blk_p) nze = row_blk_size(stored_row) & *col_blk_size(stored_col) blk_ps = MAX(blk_ps, ABS(stored_blk_p) + nze + offset) blks = blks + 1 END DO END DO CALL dbcsr_data_set_size_referenced(replicated%wms(1)%data_area, blk_ps - 1) ! replicated%wms(1)%lastblk = blks - 1 replicated%wms(1)%datasize = blk_ps - 1 CALL dbcsr_finalize(replicated, reshuffle=.TRUE.) ! ! Remove communicators if they were forcibly created. IF (had_subcomms .AND. & (rep_type .EQ. dbcsr_repl_row .OR. rep_type .EQ. dbcsr_repl_col)) THEN CALL dbcsr_mp_grid_remove(mp_obj) END IF DEALLOCATE (recv_count) DEALLOCATE (rd_disp) DEALLOCATE (rm_disp) CALL dbcsr_data_release(recv_data) DEALLOCATE (recv_meta) DEALLOCATE (send_meta) matrix%replication_type = replicated%replication_type ! Now replace the data and index CALL dbcsr_switch_data_area(matrix, replicated%data_area, & previous_data_area=tmp_data) CALL dbcsr_switch_data_area(replicated, tmp_data) CALL dbcsr_data_release(tmp_data) tmp_index => matrix%index matrix%index => replicated%index replicated%index => tmp_index CALL dbcsr_repoint_index(matrix) matrix%nze = replicated%nze matrix%nblks = replicated%nblks CALL dbcsr_release(replicated) CALL dbcsr_verify_matrix(matrix) CALL timestop(handle) END SUBROUTINE dbcsr_replicate SUBROUTINE dbcsr_complete_redistribute(matrix, redist, keep_sparsity, summation) !! Fully redistributes a DBCSR matrix. !! The new distribution may be arbitrary as long as the total !! number full rows and columns matches that of the existing !! matrix. TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to redistribute TYPE(dbcsr_type), INTENT(INOUT) :: redist !! redistributed matrix LOGICAL, INTENT(IN), OPTIONAL :: keep_sparsity, summation !! retains the sparsity of the redist matrix !! sum blocks with identical row and col from different processes CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_complete_redistribute' INTEGER, PARAMETER :: metalen = 7 LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: blk, blk_col_new, blk_ps, blk_row_new, blks, cnt_fnd, cnt_new, cnt_skip, col, & col_int, col_offset_new, col_offset_old, col_rle, col_size, col_size_new, data_offset_l, & data_type, dst_p, handle, i, meta_l, numnodes, nze_rle, row, row_int, & row_offset_new, row_offset_old, row_rle, row_size, row_size_new, src_p, stored_col_new, & stored_row_new INTEGER, ALLOCATABLE, DIMENSION(:) :: col_end_new, col_end_old, col_start_new, & col_start_old, rd_disp, recv_meta, rm_disp, row_end_new, row_end_old, row_start_new, & row_start_old, sd_disp, sdp, send_meta, sm_disp, smp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: col_reblocks, n_col_reblocks, n_row_reblocks, & recv_count, row_reblocks, send_count, total_recv_count, total_send_count INTEGER, DIMENSION(:), POINTER :: col_blk_size_new, col_blk_size_old, & col_dist_new, row_blk_size_new, & row_blk_size_old, row_dist_new INTEGER, DIMENSION(:, :), POINTER :: pgrid LOGICAL :: found, my_keep_sparsity, my_summation, & sym, tr, valid_block REAL(kind=dp) :: cs1, cs2 TYPE(dbcsr_data_obj) :: buff_data, data_block, recv_data, & send_data TYPE(dbcsr_distribution_obj) :: dist_new TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj_new TYPE(mp_comm_type) :: mp_group ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Input not valid.") IF (matrix%replication_type .NE. dbcsr_repl_none) & DBCSR_WARN("Can not redistribute replicated matrix.") IF (dbcsr_has_symmetry(matrix) .AND. .NOT. dbcsr_has_symmetry(redist)) & DBCSR_ABORT("Can not redistribute a symmetric matrix into a non-symmetric one") ! my_keep_sparsity = .FALSE. IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity ! my_summation = .FALSE. IF (PRESENT(summation)) my_summation = summation ! zero blocks that might be present in the target (redist) but not in the source (matrix) CALL dbcsr_set(redist, 0.0_dp) sym = dbcsr_has_symmetry(redist) data_type = matrix%data_type ! Get row and column start and end positions ! Old matrix row_blk_size_old => array_data(matrix%row_blk_size) col_blk_size_old => array_data(matrix%col_blk_size) ALLOCATE (row_start_old(dbcsr_nblkrows_total(matrix)), & row_end_old(dbcsr_nblkrows_total(matrix)), & col_start_old(dbcsr_nblkcols_total(matrix)), & col_end_old(dbcsr_nblkcols_total(matrix))) CALL convert_sizes_to_offsets(row_blk_size_old, & row_start_old, row_end_old) CALL convert_sizes_to_offsets(col_blk_size_old, & col_start_old, col_end_old) ! New matrix dist_new = dbcsr_distribution(redist) row_blk_size_new => array_data(redist%row_blk_size) col_blk_size_new => array_data(redist%col_blk_size) ALLOCATE (row_start_new(dbcsr_nblkrows_total(redist)), & row_end_new(dbcsr_nblkrows_total(redist)), & col_start_new(dbcsr_nblkcols_total(redist)), & col_end_new(dbcsr_nblkcols_total(redist))) CALL convert_sizes_to_offsets(row_blk_size_new, & row_start_new, row_end_new) CALL convert_sizes_to_offsets(col_blk_size_new, & col_start_new, col_end_new) row_dist_new => dbcsr_distribution_row_dist(dist_new) col_dist_new => dbcsr_distribution_col_dist(dist_new) ! Create mappings i = dbcsr_nfullrows_total(redist) ALLOCATE (row_reblocks(4, i)) ALLOCATE (n_row_reblocks(2, dbcsr_nblkrows_total(matrix))) CALL dbcsr_reblocking_targets(row_reblocks, i, n_row_reblocks, & row_blk_size_old, row_blk_size_new) i = dbcsr_nfullcols_total(redist) ALLOCATE (col_reblocks(4, i)) ALLOCATE (n_col_reblocks(2, dbcsr_nblkcols_total(matrix))) CALL dbcsr_reblocking_targets(col_reblocks, i, n_col_reblocks, & col_blk_size_old, col_blk_size_new) ! mp_obj_new = dbcsr_distribution_mp(dist_new) pgrid => dbcsr_mp_pgrid(mp_obj_new) numnodes = dbcsr_mp_numnodes(mp_obj_new) mp_group = dbcsr_mp_group(mp_obj_new) ! IF (MAXVAL(row_dist_new) > UBOUND(pgrid, 1)) & DBCSR_ABORT('Row distribution references unexistent processor rows') IF (dbg) THEN IF (MAXVAL(row_dist_new) .NE. UBOUND(pgrid, 1)) & DBCSR_WARN('Range of row distribution not equal to processor rows') END IF IF (MAXVAL(col_dist_new) > UBOUND(pgrid, 2)) & DBCSR_ABORT('Col distribution references unexistent processor cols') IF (dbg) THEN IF (MAXVAL(col_dist_new) .NE. UBOUND(pgrid, 2)) & DBCSR_WARN('Range of col distribution not equal to processor cols') END IF ALLOCATE (send_count(2, 0:numnodes - 1)) ALLOCATE (recv_count(2, 0:numnodes - 1)) ALLOCATE (total_send_count(2, 0:numnodes - 1)) ALLOCATE (total_recv_count(2, 0:numnodes - 1)) ALLOCATE (sdp(0:numnodes - 1)) ALLOCATE (sd_disp(0:numnodes - 1)) ALLOCATE (smp(0:numnodes - 1)) ALLOCATE (sm_disp(0:numnodes - 1)) ALLOCATE (rd_disp(0:numnodes - 1)) ALLOCATE (rm_disp(0:numnodes - 1)) IF (dbg) THEN cs1 = dbcsr_checksum(matrix) END IF !cs1 = dbcsr_checksum (matrix) !call dbcsr_print(matrix) ! ! ! Count initial sizes for sending. ! ! We go through every element of every local block and determine ! to which processor it must be sent. It could be more efficient, ! but at least the index data are run-length encoded. send_count(:, :) = 0 CALL dbcsr_iterator_start(iter, matrix) dst_p = -1 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk) DO col_int = n_col_reblocks(1, col), & n_col_reblocks(1, col) + n_col_reblocks(2, col) - 1 blk_col_new = col_reblocks(1, col_int) DO row_int = n_row_reblocks(1, row), & n_row_reblocks(1, row) + n_row_reblocks(2, row) - 1 blk_row_new = row_reblocks(1, row_int) IF (.NOT. sym .OR. blk_col_new .GE. blk_row_new) THEN tr = .FALSE. CALL dbcsr_get_stored_coordinates(redist, & blk_row_new, blk_col_new, dst_p) send_count(1, dst_p) = send_count(1, dst_p) + 1 send_count(2, dst_p) = send_count(2, dst_p) + & col_reblocks(2, col_int)*row_reblocks(2, row_int) END IF END DO END DO END DO CALL dbcsr_iterator_stop(iter) ! ! CALL mp_alltoall(send_count, recv_count, 2, mp_group) ! Allocate data structures needed for data exchange. CALL dbcsr_data_init(recv_data) CALL dbcsr_data_new(recv_data, data_type, SUM(recv_count(2, :))) ALLOCATE (recv_meta(metalen*SUM(recv_count(1, :)))) CALL dbcsr_data_init(send_data) CALL dbcsr_data_new(send_data, data_type, SUM(send_count(2, :))) ALLOCATE (send_meta(metalen*SUM(send_count(1, :)))) ! Fill in the meta data structures and copy the data. DO dst_p = 0, numnodes - 1 total_send_count(1, dst_p) = send_count(1, dst_p) total_send_count(2, dst_p) = send_count(2, dst_p) total_recv_count(1, dst_p) = recv_count(1, dst_p) total_recv_count(2, dst_p) = recv_count(2, dst_p) END DO sd_disp = -1; sm_disp = -1 rd_disp = -1; rm_disp = -1 sd_disp(0) = 1; sm_disp(0) = 1 rd_disp(0) = 1; rm_disp(0) = 1 DO dst_p = 1, numnodes - 1 sm_disp(dst_p) = sm_disp(dst_p - 1) & + metalen*total_send_count(1, dst_p - 1) sd_disp(dst_p) = sd_disp(dst_p - 1) & + total_send_count(2, dst_p - 1) rm_disp(dst_p) = rm_disp(dst_p - 1) & + metalen*total_recv_count(1, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) & + total_recv_count(2, dst_p - 1) END DO sdp(:) = sd_disp ! sdp points to the the next place to store ! data. It is postincremented. smp(:) = sm_disp - metalen ! But smp points to the "working" data, not ! the next. It is pre-incremented, so we must ! first rewind it. ! CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, data_type) CALL dbcsr_iterator_start(iter, matrix) dst_p = -1 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_block, tr, blk, & row_size=row_size, col_size=col_size) !IF (tr) WRITE(*,*)"block at",row,col," is transposed" DO col_int = n_col_reblocks(1, col), & n_col_reblocks(1, col) + n_col_reblocks(2, col) - 1 blk_col_new = col_reblocks(1, col_int) DO row_int = n_row_reblocks(1, row), & n_row_reblocks(1, row) + n_row_reblocks(2, row) - 1 blk_row_new = row_reblocks(1, row_int) loc_ok: IF (.NOT. sym .OR. blk_col_new .GE. blk_row_new) THEN IF (dbg) & WRITE (*, *) 'using block', blk_row_new, 'x', blk_col_new ! Start a new RLE run tr = .FALSE. CALL dbcsr_get_stored_coordinates(redist, & blk_row_new, blk_col_new, dst_p) row_offset_old = row_reblocks(3, row_int) col_offset_old = col_reblocks(3, col_int) row_offset_new = row_reblocks(4, row_int) col_offset_new = col_reblocks(4, col_int) row_rle = row_reblocks(2, row_int) col_rle = col_reblocks(2, col_int) smp(dst_p) = smp(dst_p) + metalen send_meta(smp(dst_p)) = blk_row_new ! new blocked row send_meta(smp(dst_p) + 1) = blk_col_new ! new blocked column send_meta(smp(dst_p) + 2) = row_offset_new ! row in new block send_meta(smp(dst_p) + 3) = col_offset_new ! col in new block send_meta(smp(dst_p) + 4) = row_rle ! RLE rows send_meta(smp(dst_p) + 5) = col_rle ! RLE columns send_meta(smp(dst_p) + 6) = sdp(dst_p) - sd_disp(dst_p) ! Offset in data nze_rle = row_rle*col_rle ! Copy current block into the send buffer CALL dbcsr_block_partial_copy( & send_data, dst_offset=sdp(dst_p) - 1, & dst_rs=row_rle, dst_cs=col_rle, dst_tr=.FALSE., & dst_r_lb=1, dst_c_lb=1, & src=data_block, & src_rs=row_size, src_cs=col_size, src_tr=tr, & src_r_lb=row_offset_old, src_c_lb=col_offset_old, & nrow=row_rle, ncol=col_rle) sdp(dst_p) = sdp(dst_p) + nze_rle END IF loc_ok END DO ! row_int END DO ! col_int END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) ! Exchange the data and metadata structures. ! SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL hybrid_alltoall_s1( & send_data%d%r_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_real_8) !CALL mp_alltoall(& ! send_data%d%r_dp(:), total_send_count(2,:), sd_disp(:)-1,& ! recv_data%d%r_dp(:), total_recv_count(2,:), rd_disp(:)-1,& ! mp_group) CALL hybrid_alltoall_d1( & send_data%d%r_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_complex_4) CALL hybrid_alltoall_c1( & send_data%d%c_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_complex_8) CALL hybrid_alltoall_z1( & send_data%d%c_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE default DBCSR_ABORT("Invalid matrix type") END SELECT CALL hybrid_alltoall_i1(send_meta(:), metalen*total_send_count(1, :), sm_disp(:) - 1, & recv_meta(:), metalen*total_recv_count(1, :), rm_disp(:) - 1, mp_obj_new) ! ! Now fill in the data. CALL dbcsr_work_create(redist, & nblks_guess=SUM(recv_count(1, :)), & sizedata_guess=SUM(recv_count(2, :)), work_mutable=.TRUE.) CALL dbcsr_data_init(buff_data) CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(buff_data, dbcsr_type_1d_to_2d(data_type), & redist%max_rbs, redist%max_cbs) CALL dbcsr_data_new(data_block, dbcsr_type_1d_to_2d(data_type)) !blk_p = 1 !blk = 1 blk_ps = 0 blks = 0 cnt_fnd = 0; cnt_new = 0; cnt_skip = 0 DO src_p = 0, numnodes - 1 data_offset_l = rd_disp(src_p) DO meta_l = 1, recv_count(1, src_p) stored_row_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1)) stored_col_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 1) row_offset_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 2) col_offset_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 3) row_rle = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 4) col_rle = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 5) data_offset_l = rd_disp(src_p) & + recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 6) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_get_block_p(redist, stored_row_new, stored_col_new, & data_block, tr, found) valid_block = found IF (found) cnt_fnd = cnt_fnd + 1 IF (.NOT. found .AND. .NOT. my_keep_sparsity) THEN ! We have to set up a buffer block CALL dbcsr_data_set_pointer(data_block, & rsize=row_blk_size_new(stored_row_new), & csize=col_blk_size_new(stored_col_new), & pointee=buff_data) CALL dbcsr_data_clear(data_block) !r2_dp => r2_dp_buff(1:row_blk_size_new (stored_row_new),& ! 1:col_blk_size_new (stored_col_new)) !r2_dp(:,:) = 0.0_dp tr = .FALSE. blks = blks + 1 blk_ps = blk_ps + row_blk_size_new(stored_row_new)* & col_blk_size_new(stored_col_new) valid_block = .TRUE. cnt_new = cnt_new + 1 END IF nze_rle = row_rle*col_rle IF (valid_block) THEN row_size_new = row_blk_size_new(stored_row_new) col_size_new = col_blk_size_new(stored_col_new) CALL dbcsr_block_partial_copy( & dst=data_block, dst_tr=tr, & dst_rs=row_size_new, dst_cs=col_size_new, & dst_r_lb=row_offset_new, dst_c_lb=col_offset_new, & src=recv_data, src_offset=data_offset_l - 1, & src_rs=row_rle, src_cs=col_rle, src_tr=.FALSE., & src_r_lb=1, src_c_lb=1, & nrow=row_rle, ncol=col_rle) ELSE cnt_skip = cnt_skip + 1 END IF data_offset_l = data_offset_l + nze_rle IF ((.NOT. found .OR. my_summation) .AND. valid_block) THEN IF (dbg) WRITE (*, *) routineN//" Adding new block at", & stored_row_new, stored_col_new CALL dbcsr_put_block(redist, stored_row_new, stored_col_new, & data_block, transposed=tr, summation=my_summation) !DEALLOCATE (r2_dp) ELSE IF (.NOT. my_keep_sparsity .AND. dbg) & WRITE (*, *) routineN//" Reusing block at", & stored_row_new, stored_col_new END IF END DO END DO CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(buff_data) CALL dbcsr_data_release(data_block) ! IF (dbg) THEN WRITE (*, *) routineN//" Declared blocks=", redist%wms(1)%lastblk, & "actual=", blks WRITE (*, *) routineN//" Declared data size=", redist%wms(1)%datasize, & "actual=", blk_ps END IF CALL dbcsr_finalize(redist) DEALLOCATE (send_count) DEALLOCATE (recv_count) DEALLOCATE (sdp); DEALLOCATE (sd_disp) DEALLOCATE (smp); DEALLOCATE (sm_disp) DEALLOCATE (rd_disp) DEALLOCATE (rm_disp) CALL dbcsr_data_release(recv_data) CALL dbcsr_data_release(send_data) DEALLOCATE (recv_meta) DEALLOCATE (send_meta) !if (dbg) call dbcsr_print(redist) IF (dbg) THEN cs2 = dbcsr_checksum(redist) WRITE (*, *) routineN//" Checksums=", cs1, cs2, cs1 - cs2 END IF !IF(cs1-cs2 > 0.00001) DBCSR_ABORT("Mangled data!") CALL timestop(handle) END SUBROUTINE dbcsr_complete_redistribute SUBROUTINE dbcsr_redistribute(matrix, redist) !! Redistributes a DBCSR matrix. !! The new distribution should have compatible row and column blocks. TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to redistribute TYPE(dbcsr_type), INTENT(INOUT) :: redist !! redistributed matrix, which should already be created CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_redistribute' INTEGER, PARAMETER :: metalen = 2 LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: blk, blk_ps, blks, col, col_size, data_type, dst_p, handle, meta_l, & numnodes, nze, row, row_size, src_p, stored_col_new, stored_row_new INTEGER, ALLOCATABLE, DIMENSION(:) :: rd_disp, recv_meta, rm_disp, sd_disp, & sdp, send_meta, sm_disp, smp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: recv_count, send_count, & total_recv_count, total_send_count INTEGER, DIMENSION(:), POINTER :: col_blk_size_new, col_dist_new, & row_blk_size_new, row_dist_new INTEGER, DIMENSION(:, :), POINTER :: pgrid LOGICAL :: sym_tr, tr TYPE(dbcsr_data_obj) :: data_block, recv_data, send_data TYPE(dbcsr_distribution_obj) :: dist_new TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_mp_obj) :: mp_obj_new TYPE(mp_comm_type) :: mp_group ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) !call dbcsr_print_dist (matrix%dist) !call dbcsr_print_dist (redist%dist) IF (.NOT. dbcsr_valid_index(matrix)) & DBCSR_ABORT("Input not valid.") IF (matrix%replication_type .NE. dbcsr_repl_none) & DBCSR_WARN("Can not redistribute replicated matrix.") data_type = matrix%data_type ! Get row and column start and end positions ! Old matrix ! New matrix dist_new = dbcsr_distribution(redist) row_blk_size_new => array_data(redist%row_blk_size) col_blk_size_new => array_data(redist%col_blk_size) row_dist_new => dbcsr_distribution_row_dist(dist_new) col_dist_new => dbcsr_distribution_col_dist(dist_new) ! mp_obj_new = dbcsr_distribution_mp(dist_new) pgrid => dbcsr_mp_pgrid(mp_obj_new) numnodes = dbcsr_mp_numnodes(mp_obj_new) mp_group = dbcsr_mp_group(mp_obj_new) ! IF (MAXVAL(row_dist_new) .GT. UBOUND(pgrid, 1)) & DBCSR_ABORT('Row distribution references unexistent processor rows') IF (dbg) THEN IF (MAXVAL(row_dist_new) .NE. UBOUND(pgrid, 1)) & DBCSR_WARN('Range of row distribution not equal to processor rows') END IF IF (MAXVAL(col_dist_new) .GT. UBOUND(pgrid, 2)) & DBCSR_ABORT('Col distribution references unexistent processor cols') IF (dbg) THEN IF (MAXVAL(col_dist_new) .NE. UBOUND(pgrid, 2)) & DBCSR_WARN('Range of col distribution not equal to processor cols') END IF ALLOCATE (send_count(2, 0:numnodes - 1)) ALLOCATE (recv_count(2, 0:numnodes - 1)) ALLOCATE (total_send_count(2, 0:numnodes - 1)) ALLOCATE (total_recv_count(2, 0:numnodes - 1)) ALLOCATE (sdp(0:numnodes - 1)) ALLOCATE (sd_disp(0:numnodes - 1)) ALLOCATE (smp(0:numnodes - 1)) ALLOCATE (sm_disp(0:numnodes - 1)) ALLOCATE (rd_disp(0:numnodes - 1)) ALLOCATE (rm_disp(0:numnodes - 1)) ! Count initial sizes for sending. ! send_count(:, :) = 0 CALL dbcsr_iterator_start(iter, matrix) dst_p = -1 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, blk, tr, & row_size=row_size, col_size=col_size) sym_tr = .FALSE. CALL dbcsr_get_stored_coordinates(redist, & row, col, dst_p) nze = row_size*col_size send_count(1, dst_p) = send_count(1, dst_p) + 1 send_count(2, dst_p) = send_count(2, dst_p) + nze END DO CALL dbcsr_iterator_stop(iter) CALL mp_alltoall(send_count, recv_count, 2, mp_group) ! Allocate data structures needed for data exchange. CALL dbcsr_data_init(recv_data) CALL dbcsr_data_new(recv_data, data_type, SUM(recv_count(2, :))) ALLOCATE (recv_meta(metalen*SUM(recv_count(1, :)))) CALL dbcsr_data_init(send_data) CALL dbcsr_data_new(send_data, data_type, SUM(send_count(2, :))) ALLOCATE (send_meta(metalen*SUM(send_count(1, :)))) ! Fill in the meta data structures and copy the data. DO dst_p = 0, numnodes - 1 total_send_count(1, dst_p) = send_count(1, dst_p) total_send_count(2, dst_p) = send_count(2, dst_p) total_recv_count(1, dst_p) = recv_count(1, dst_p) total_recv_count(2, dst_p) = recv_count(2, dst_p) END DO sd_disp = -1; sm_disp = -1 rd_disp = -1; rm_disp = -1 sd_disp(0) = 1; sm_disp(0) = 1 rd_disp(0) = 1; rm_disp(0) = 1 DO dst_p = 1, numnodes - 1 sm_disp(dst_p) = sm_disp(dst_p - 1) & + metalen*total_send_count(1, dst_p - 1) sd_disp(dst_p) = sd_disp(dst_p - 1) & + total_send_count(2, dst_p - 1) rm_disp(dst_p) = rm_disp(dst_p - 1) & + metalen*total_recv_count(1, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) & + total_recv_count(2, dst_p - 1) END DO sdp(:) = sd_disp ! sdp points to the the next place to store ! data. It is postincremented. smp(:) = sm_disp - metalen ! But smp points to the "working" data, not ! the next. It is pre-incremented, so we must ! first rewind it. CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, data_type) CALL dbcsr_iterator_start(iter, matrix) dst_p = -1 DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_block, tr, blk) !IF (tr) WRITE(*,*)"block at",row,col," is transposed" sym_tr = .FALSE. CALL dbcsr_get_stored_coordinates(redist, & row, col, dst_p) smp(dst_p) = smp(dst_p) + metalen IF (tr) THEN send_meta(smp(dst_p)) = -row ELSE send_meta(smp(dst_p)) = row END IF send_meta(smp(dst_p) + 1) = col ! new blocked column nze = dbcsr_data_get_size(data_block) CALL dbcsr_data_set(send_data, lb=sdp(dst_p), data_size=nze, & src=data_block, source_lb=1) !send_data(sdp(dst_p):sdp(dst_p)+SIZE(r_dp)-1) & ! = r_dp(:) sdp(dst_p) = sdp(dst_p) + nze END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) ! Exchange the data and metadata structures. SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL hybrid_alltoall_s1( & send_data%d%r_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_real_8) !CALL mp_alltoall(& ! send_data%d%r_dp(:), total_send_count(2,:), sd_disp(:)-1,& ! recv_data%d%r_dp(:), total_recv_count(2,:), rd_disp(:)-1,& ! mp_group) CALL hybrid_alltoall_d1( & send_data%d%r_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_complex_4) CALL hybrid_alltoall_c1( & send_data%d%c_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) CASE (dbcsr_type_complex_8) CALL hybrid_alltoall_z1( & send_data%d%c_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_obj_new) END SELECT !CALL mp_alltoall(send_data(:), total_send_count(2,:), sd_disp(:)-1,& ! recv_data(:), total_recv_count(2,:), rd_disp(:)-1, mp_group) CALL hybrid_alltoall_i1(send_meta(:), metalen*total_send_count(1, :), sm_disp(:) - 1, & recv_meta(:), metalen*total_recv_count(1, :), rm_disp(:) - 1, mp_obj_new) ! Now fill in the data. CALL dbcsr_work_create(redist, & SUM(recv_count(1, :)), & SUM(recv_count(2, :)), work_mutable=.FALSE., n=1) ! blk_ps = 1 blks = 0 DO src_p = 0, numnodes - 1 !data_offset_l = rd_disp(src_p) DO meta_l = 1, recv_count(1, src_p) row = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1)) tr = row .LT. 0 stored_row_new = ABS(row) stored_col_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 1) nze = row_blk_size_new(stored_row_new)*col_blk_size_new(stored_col_new) !r_dp => recv_data(blk_ps:blk_ps+nze-1) !CALL dbcsr_put_block(redist, stored_row_new, stored_col_new, r_dp, tr) !### this should be changed to be like the make images (i.e., copy data in finalize, not here & now) data_block = pointer_view(data_block, recv_data, blk_ps, nze) CALL dbcsr_put_block(redist, stored_row_new, stored_col_new, data_block, transposed=tr) blk_ps = blk_ps + nze blks = blks + 1 END DO END DO CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) ! IF (dbg) THEN WRITE (*, *) routineN//" Declared blocks=", redist%wms(1)%lastblk, & "actual=", blks WRITE (*, *) routineN//" Declared data size=", redist%wms(1)%datasize, & "actual=", blk_ps END IF CALL dbcsr_finalize(redist) CALL dbcsr_data_release(recv_data) CALL dbcsr_data_release(send_data) DEALLOCATE (send_count) DEALLOCATE (recv_count) DEALLOCATE (sdp); DEALLOCATE (sd_disp) DEALLOCATE (smp); DEALLOCATE (sm_disp) DEALLOCATE (rd_disp) DEALLOCATE (rm_disp) DEALLOCATE (recv_meta) DEALLOCATE (send_meta) CALL timestop(handle) END SUBROUTINE dbcsr_redistribute SUBROUTINE dbcsr_datablock_redistribute(dblk, row_p, col_i, blk_p, & proc_nblks, proc_darea_sizes, new_matrix) !! Redistributes data blocks of a DBCSR matrix read from a file. !! This routine should be used with dbcsr_binary_read in the module !! dbcsr_io.F TYPE(dbcsr_data_obj), INTENT(IN) :: dblk !! data blocks of the DBCSR matrix that the current node possesses after reading the data file INTEGER, DIMENSION(:), INTENT(IN), & POINTER :: row_p, col_i, blk_p, & proc_nblks, proc_darea_sizes !! row_p of the DBCSR matrix that the current node possesses after reading the data file !! col_i of the DBCSR matrix that the current node possesses after reading the data file !! blk_p of the DBCSR matrix that the current node possesses after reading the data file !! 1D array holding nblks of those nodes of the mp environment, that created the file, whose contents have been read by the !! current node of the present mp environment !! 1D array holding data_area_size of those nodes of the mp environment, that created the file, whose contents have been !! read by the current node of the present mp environment TYPE(dbcsr_type), INTENT(INOUT) :: new_matrix !! redistributed matrix CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_datablock_redistribute' INTEGER, PARAMETER :: metalen = 2 COMPLEX(kind=dp), DIMENSION(:), POINTER, CONTIGUOUS :: c_dp COMPLEX(kind=sp), DIMENSION(:), POINTER, CONTIGUOUS :: c_sp INTEGER :: bcol, blk, blk_ps, blk_size, blks, brow, col_size, data_type, & dst_p, handle, i, ind, job_count, meta_l, & nblkrows_total, numnodes, row_size, src_p, stored_col_new, & stored_row_new INTEGER(kind=int_8) :: actual_blk, blkp, end_ind, & start_ind INTEGER(kind=int_8), ALLOCATABLE, & DIMENSION(:) :: extra_darea_size, extra_nblks INTEGER, ALLOCATABLE, DIMENSION(:) :: rd_disp, recv_meta, rm_disp, & sd_disp, sdp, send_meta, & sm_disp, smp INTEGER, ALLOCATABLE, DIMENSION(:, :) :: recv_count, send_count, & total_recv_count, & total_send_count INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size LOGICAL :: sym_tr, tr REAL(kind=dp), DIMENSION(:), POINTER, CONTIGUOUS :: r_dp REAL(kind=sp), DIMENSION(:), POINTER, CONTIGUOUS :: r_sp TYPE(dbcsr_data_obj) :: data_block, recv_data, & send_data TYPE(dbcsr_distribution_obj) :: dist TYPE(dbcsr_mp_obj) :: mp_env TYPE(mp_comm_type) :: mp_group CALL timeset(routineN, handle) dist = dbcsr_distribution(new_matrix) mp_env = dbcsr_distribution_mp(dist) numnodes = dbcsr_mp_numnodes(mp_env) mp_group = dbcsr_mp_group(mp_env) data_type = dbcsr_get_data_type(new_matrix) nblkrows_total = dbcsr_nblkrows_total(new_matrix) row_blk_size => array_data(new_matrix%row_blk_size) col_blk_size => array_data(new_matrix%col_blk_size) ALLOCATE (send_count(2, 0:numnodes - 1)) ALLOCATE (recv_count(2, 0:numnodes - 1)) ALLOCATE (total_send_count(2, 0:numnodes - 1)) ALLOCATE (total_recv_count(2, 0:numnodes - 1)) ALLOCATE (sdp(0:numnodes - 1)) ALLOCATE (sd_disp(0:numnodes - 1)) ALLOCATE (smp(0:numnodes - 1)) ALLOCATE (sm_disp(0:numnodes - 1)) ALLOCATE (rd_disp(0:numnodes - 1)) ALLOCATE (rm_disp(0:numnodes - 1)) send_count(:, :) = 0 dst_p = -1 job_count = COUNT(proc_nblks .NE. 0) ALLOCATE (extra_nblks(job_count)) ALLOCATE (extra_darea_size(job_count)) IF (job_count > 0) THEN CALL cumsum_l(INT((/0, proc_nblks(1:job_count - 1)/), kind=int_8), extra_nblks) CALL cumsum_l(INT((/0, proc_darea_sizes(1:job_count - 1)/), kind=int_8), extra_darea_size) END IF i = 0 DO ind = 1, job_count*nblkrows_total brow = MOD(ind - 1, nblkrows_total) + 1 IF (brow .EQ. 1) i = i + 1 row_size = row_blk_size(brow) DO blk = row_p(ind + i - 1) + 1, row_p(ind + i) actual_blk = INT(blk, kind=int_8) + extra_nblks(i) bcol = col_i(actual_blk) col_size = col_blk_size(bcol) blk_size = row_size*col_size sym_tr = .FALSE. CALL dbcsr_get_stored_coordinates(new_matrix, brow, bcol, dst_p) send_count(1, dst_p) = send_count(1, dst_p) + 1 send_count(2, dst_p) = send_count(2, dst_p) + blk_size END DO END DO CALL mp_alltoall(send_count, recv_count, 2, mp_group) CALL dbcsr_data_init(recv_data) CALL dbcsr_data_new(recv_data, data_type, SUM(recv_count(2, :))) ALLOCATE (recv_meta(metalen*SUM(recv_count(1, :)))) CALL dbcsr_data_init(send_data) CALL dbcsr_data_new(send_data, data_type, SUM(send_count(2, :))) ALLOCATE (send_meta(metalen*SUM(send_count(1, :)))) DO dst_p = 0, numnodes - 1 total_send_count(1, dst_p) = send_count(1, dst_p) total_send_count(2, dst_p) = send_count(2, dst_p) total_recv_count(1, dst_p) = recv_count(1, dst_p) total_recv_count(2, dst_p) = recv_count(2, dst_p) END DO sd_disp = -1; sm_disp = -1; rd_disp = -1; rm_disp = -1 sd_disp(0) = 1; sm_disp(0) = 1; rd_disp(0) = 1; rm_disp(0) = 1 DO dst_p = 1, numnodes - 1 sm_disp(dst_p) = sm_disp(dst_p - 1) + metalen*total_send_count(1, dst_p - 1) sd_disp(dst_p) = sd_disp(dst_p - 1) + total_send_count(2, dst_p - 1) rm_disp(dst_p) = rm_disp(dst_p - 1) + metalen*total_recv_count(1, dst_p - 1) rd_disp(dst_p) = rd_disp(dst_p - 1) + total_recv_count(2, dst_p - 1) END DO sdp(:) = sd_disp smp(:) = sm_disp - metalen SELECT CASE (data_type) CASE (dbcsr_type_real_4) r_sp => dblk%d%r_sp CASE (dbcsr_type_real_8) r_dp => dblk%d%r_dp CASE (dbcsr_type_complex_4) c_sp => dblk%d%c_sp CASE (dbcsr_type_complex_8) c_dp => dblk%d%c_dp END SELECT CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, data_type) i = 0 dst_p = -1 DO ind = 1, job_count*nblkrows_total brow = MOD(ind - 1, nblkrows_total) + 1 IF (brow .EQ. 1) i = i + 1 row_size = row_blk_size(brow) DO blk = row_p(ind + i - 1) + 1, row_p(ind + i) actual_blk = INT(blk, kind=int_8) + extra_nblks(i) bcol = col_i(actual_blk) col_size = col_blk_size(bcol) blk_size = row_size*col_size blkp = INT(blk_p(actual_blk), kind=int_8) start_ind = blkp + extra_darea_size(i) end_ind = blkp + extra_darea_size(i) + blk_size - 1 SELECT CASE (data_type) CASE (dbcsr_type_real_4) data_block%d%r_sp => r_sp(start_ind:end_ind) CASE (dbcsr_type_real_8) data_block%d%r_dp => r_dp(start_ind:end_ind) CASE (dbcsr_type_complex_4) data_block%d%c_sp => c_sp(start_ind:end_ind) CASE (dbcsr_type_complex_8) data_block%d%c_dp => c_dp(start_ind:end_ind) END SELECT sym_tr = .FALSE. CALL dbcsr_get_stored_coordinates(new_matrix, brow, bcol, dst_p) smp(dst_p) = smp(dst_p) + metalen tr = .FALSE. ! IF (tr) THEN ! send_meta(smp(dst_p)) = -brow ! ELSE send_meta(smp(dst_p)) = brow ! ENDIF send_meta(smp(dst_p) + 1) = bcol blk_size = dbcsr_data_get_size(data_block) CALL dbcsr_data_set(send_data, lb=sdp(dst_p), & data_size=blk_size, src=data_block, source_lb=1) sdp(dst_p) = sdp(dst_p) + blk_size END DO END DO CALL dbcsr_data_clear_pointer(data_block) SELECT CASE (data_type) CASE (dbcsr_type_real_4) CALL hybrid_alltoall_s1( & send_data%d%r_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_env) CASE (dbcsr_type_real_8) CALL hybrid_alltoall_d1( & send_data%d%r_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%r_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_env) CASE (dbcsr_type_complex_4) CALL hybrid_alltoall_c1( & send_data%d%c_sp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_sp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_env) CASE (dbcsr_type_complex_8) CALL hybrid_alltoall_z1( & send_data%d%c_dp(:), total_send_count(2, :), sd_disp(:) - 1, & recv_data%d%c_dp(:), total_recv_count(2, :), rd_disp(:) - 1, & mp_env) END SELECT CALL hybrid_alltoall_i1(send_meta(:), metalen*total_send_count(1, :), sm_disp(:) - 1, & recv_meta(:), metalen*total_recv_count(1, :), rm_disp(:) - 1, mp_env) CALL dbcsr_work_create(new_matrix, SUM(recv_count(1, :)), & SUM(recv_count(2, :)), work_mutable=.FALSE., n=1) blk_ps = 1 blks = 0 DO src_p = 0, numnodes - 1 DO meta_l = 1, recv_count(1, src_p) brow = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1)) tr = brow .LT. 0 stored_row_new = ABS(brow) stored_col_new = recv_meta(rm_disp(src_p) + metalen*(meta_l - 1) + 1) blk_size = row_blk_size(stored_row_new)*col_blk_size(stored_col_new) data_block = pointer_view(data_block, recv_data, blk_ps, blk_size) CALL dbcsr_put_block(new_matrix, stored_row_new, stored_col_new, data_block, transposed=tr) blk_ps = blk_ps + blk_size blks = blks + 1 END DO END DO CALL dbcsr_data_clear_pointer(data_block) DEALLOCATE (data_block%d) CALL dbcsr_finalize(new_matrix, reshuffle=.TRUE.) CALL dbcsr_data_release(recv_data) CALL dbcsr_data_release(send_data) DEALLOCATE (send_count) DEALLOCATE (recv_count) DEALLOCATE (sdp); DEALLOCATE (sd_disp) DEALLOCATE (smp); DEALLOCATE (sm_disp) DEALLOCATE (rd_disp) DEALLOCATE (rm_disp) DEALLOCATE (recv_meta) DEALLOCATE (send_meta) DEALLOCATE (extra_nblks); DEALLOCATE (extra_darea_size) CALL timestop(handle) CONTAINS SUBROUTINE cumsum_l(arr, cumsum) INTEGER(kind=int_8), DIMENSION(:), INTENT(IN) :: arr INTEGER(kind=int_8), DIMENSION(:), INTENT(OUT) :: cumsum INTEGER :: i IF (SIZE(cumsum) > 0) THEN cumsum(1) = arr(1) DO i = 2, SIZE(cumsum) cumsum(i) = cumsum(i - 1) + arr(i) END DO END IF END SUBROUTINE cumsum_l END SUBROUTINE dbcsr_datablock_redistribute END MODULE dbcsr_transformations dbcsr-2.8.0/src/tas/000077500000000000000000000000001472627742600142155ustar00rootroot00000000000000dbcsr-2.8.0/src/tas/PACKAGE000066400000000000000000000002771472627742600152010ustar00rootroot00000000000000{ "description": "tall-and-skinny matrices", "archive": "libdbcsr", "requires":["../base", "../data", "../mm", "../ops", "../block", "../core", "../work", "../utils", "../dist", "../mpi"], } dbcsr-2.8.0/src/tas/dbcsr_tas.fypp000066400000000000000000000040071472627742600170620ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #! datatypes #:set dtype_float_prec = ['real_8', 'real_4', 'real_8', 'real_4'] #:set dtype_float_type = ['REAL(kind=real_8)', 'REAL(kind=real_4)', 'COMPLEX(kind=real_8)', 'COMPLEX(kind=real_4)'] #:set dtype_float_suffix = ['r_dp', 'r_sp', 'c_dp', 'c_sp'] #:set dtype_float_suffix_dbcsr = ['d', 's', 'z', 'c'] #:set dtype_float_param = ['dbcsr_type_real_8', 'dbcsr_type_real_4', 'dbcsr_type_complex_8', 'dbcsr_type_complex_4'] #:set dtype_int_type = ['INTEGER'] #:set dtype_int_suffix = ['i'] #:set dtype_int_param = ['dbcsr_type_int_4'] #:set dtype_all_type = dtype_float_type + dtype_int_type #:set dtype_all_suffix = dtype_float_suffix + dtype_int_suffix #:set dtype_all_param = dtype_float_param + dtype_int_param #:set dtype_float_list = list(zip(dtype_float_param, dtype_float_type, dtype_float_suffix)) #:set dtype_float_list_prec = list(zip(dtype_float_prec, dtype_float_param, dtype_float_type, dtype_float_suffix)) #:set dtype_float_list_dbcsr = list(zip(dtype_float_param, dtype_float_type, dtype_float_suffix, dtype_float_suffix_dbcsr)) #:set dtype_int_list = list(zip(dtype_int_param, dtype_int_type, dtype_int_suffix)) #:set dtype_all_list = list(zip(dtype_all_param, dtype_all_type, dtype_all_suffix)) #:endmute dbcsr-2.8.0/src/tas/dbcsr_tas_base.F000066400000000000000000001351551472627742600172740ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_base !! Tall-and-skinny matrices: base routines similar to DBCSR API, mostly wrappers around existing !! DBCSR routines. #:include "dbcsr_tas.fypp" USE dbcsr_block_access, ONLY: & dbcsr_get_block_p, dbcsr_put_block, dbcsr_reserve_blocks USE dbcsr_data_methods, ONLY: & dbcsr_data_new, dbcsr_data_release, dbcsr_type_1d_to_2d USE dbcsr_data_methods_low, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_init USE dbcsr_data_types, ONLY: & dbcsr_data_obj, dbcsr_scalar_type USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_new, dbcsr_distribution_row_dist, dbcsr_distribution_hold USE dbcsr_iterator_operations, ONLY: & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop USE dbcsr_methods, ONLY: & dbcsr_distribution_release, dbcsr_get_data_type, dbcsr_mp_release, dbcsr_nblkcols_total, & dbcsr_nblkrows_total, dbcsr_nfullrows_total, dbcsr_nfullcols_total, dbcsr_release, & dbcsr_get_data_size, dbcsr_get_num_blocks, dbcsr_get_nze USE dbcsr_operations, ONLY: & dbcsr_get_info, dbcsr_set, dbcsr_filter, dbcsr_clear USE dbcsr_tas_types, ONLY: & dbcsr_tas_distribution_type, dbcsr_tas_iterator, dbcsr_tas_split_info, dbcsr_tas_type USE dbcsr_tas_global, ONLY: & dbcsr_tas_blk_size_arb, dbcsr_tas_dist_arb, dbcsr_tas_distribution, dbcsr_tas_rowcol_data USE dbcsr_tas_split, ONLY: & block_index_global_to_local, block_index_local_to_global, colsplit, & dbcsr_tas_info_hold, dbcsr_tas_release_info, dbcsr_tas_create_split, & group_to_mrowcol, rowsplit, dbcsr_tas_get_split_info USE dbcsr_tas_util, ONLY: & dbcsr_mp_environ, index_unique USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_iterator, dbcsr_mp_obj, dbcsr_type, dbcsr_type_no_symmetry USE dbcsr_work_operations, ONLY: & dbcsr_create, dbcsr_finalize USE dbcsr_kinds, ONLY: & default_string_length, int_8, real_8, real_4 USE dbcsr_mpiwrap, ONLY: & mp_cart_rank, mp_environ, mp_sum, mp_comm_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_base' PUBLIC :: & ! DBCSR wrappers / interface routines dbcsr_tas_blk_sizes, & dbcsr_tas_clear, & dbcsr_tas_copy, & dbcsr_tas_create, & dbcsr_tas_destroy, & dbcsr_tas_distribution_destroy, & dbcsr_tas_distribution_new, & dbcsr_tas_filter, & dbcsr_tas_finalize, & dbcsr_tas_get_block_p, & dbcsr_tas_get_data_size, & dbcsr_tas_get_data_type, & dbcsr_tas_get_info, & dbcsr_tas_get_num_blocks, & dbcsr_tas_get_nze, & dbcsr_tas_get_nze_total, & dbcsr_tas_get_num_blocks_total, & dbcsr_tas_get_stored_coordinates, & dbcsr_tas_info, & dbcsr_tas_iterator_blocks_left, & dbcsr_tas_iterator_next_block, & dbcsr_tas_iterator_start, & dbcsr_tas_iterator_stop, & dbcsr_tas_nblkcols_local, & dbcsr_tas_nblkcols_total, & dbcsr_tas_nblkrows_local, & dbcsr_tas_nblkrows_total, & dbcsr_tas_nfullrows_total, & dbcsr_tas_nfullcols_total, & dbcsr_tas_put_block, & dbcsr_tas_reserve_blocks, & dbcsr_tas_set, & dbcsr_repl_get_stored_coordinates PUBLIC :: & ! conversion routines dbcsr_tas_convert_to_dbcsr, & dbcsr_tas_convert_to_tas INTERFACE dbcsr_tas_create MODULE PROCEDURE dbcsr_tas_create_new MODULE PROCEDURE dbcsr_tas_create_template END INTERFACE INTERFACE dbcsr_tas_get_block_p MODULE PROCEDURE dbcsr_tas_get_block_p_area END INTERFACE INTERFACE dbcsr_tas_put_block MODULE PROCEDURE dbcsr_tas_put_block_area END INTERFACE INTERFACE dbcsr_tas_reserve_blocks MODULE PROCEDURE dbcsr_tas_reserve_blocks_template MODULE PROCEDURE dbcsr_tas_reserve_blocks_index END INTERFACE INTERFACE dbcsr_tas_iterator_next_block MODULE PROCEDURE dbcsr_tas_iterator_next_area_block MODULE PROCEDURE dbcsr_tas_iterator_next_block_index END INTERFACE INTERFACE dbcsr_tas_iterator_next_block #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_tas_iterator_next_block_${dsuffix}$ #:endfor END INTERFACE INTERFACE dbcsr_tas_put_block #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_tas_put_block_${dsuffix}$ #:endfor END INTERFACE INTERFACE dbcsr_tas_get_block_p #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_tas_get_block_p_${dsuffix}$ #:endfor END INTERFACE INTERFACE dbcsr_tas_set #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_tas_set_${dsuffix}$ #:endfor END INTERFACE INTERFACE dbcsr_tas_filter #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_tas_filter_${dsuffix}$ #:endfor END INTERFACE CONTAINS SUBROUTINE dbcsr_tas_create_new(matrix, name, dist, data_type, & row_blk_size, col_blk_size, own_dist) !! Create new tall-and-skinny matrix. !! Exactly like dbcsr_create_new but with custom types for row_blk_size and col_blk_size instead of !! arrays. TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix CHARACTER(len=*), INTENT(IN) :: name TYPE(dbcsr_tas_distribution_type), INTENT(INOUT) :: dist INTEGER, INTENT(IN), OPTIONAL :: data_type CLASS(dbcsr_tas_rowcol_data), INTENT(IN) :: row_blk_size, col_blk_size LOGICAL, INTENT(IN), OPTIONAL :: own_dist !! whether matrix should own distribution TYPE(dbcsr_tas_split_info) :: info INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_blk_size_vec, col_blk_size_vec INTEGER :: nrows, ncols, irow, col, icol, row CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_create_new' INTEGER :: handle CALL timeset(routineN, handle) CALL dbcsr_tas_copy_distribution(dist, matrix%dist, own_dist) matrix%nblkrows = row_blk_size%nmrowcol matrix%nblkcols = col_blk_size%nmrowcol DBCSR_ASSERT(matrix%nblkrows == dist%row_dist%nmrowcol) DBCSR_ASSERT(matrix%nblkcols == dist%col_dist%nmrowcol) matrix%nfullrows = row_blk_size%nfullrowcol matrix%nfullcols = col_blk_size%nfullrowcol ALLOCATE (matrix%row_blk_size, source=row_blk_size) ALLOCATE (matrix%col_blk_size, source=col_blk_size) info = dbcsr_tas_info(matrix) SELECT CASE (info%split_rowcol) CASE (rowsplit) matrix%nblkrowscols_split = matrix%nblkrows ASSOCIATE (rows => dist%local_rowcols) nrows = SIZE(rows) ncols = INT(dist%col_dist%nmrowcol) ALLOCATE (row_blk_size_vec(nrows)) ALLOCATE (col_blk_size_vec(ncols)) DO irow = 1, nrows row_blk_size_vec(irow) = row_blk_size%data(rows(irow)) END DO DO col = 1, ncols col_blk_size_vec(col) = col_blk_size%data(INT(col, KIND=int_8)) END DO END ASSOCIATE CASE (colsplit) matrix%nblkrowscols_split = matrix%nblkcols ASSOCIATE (cols => dist%local_rowcols) ncols = SIZE(cols) nrows = INT(dist%row_dist%nmrowcol) ALLOCATE (row_blk_size_vec(nrows)) ALLOCATE (col_blk_size_vec(ncols)) DO icol = 1, ncols col_blk_size_vec(icol) = col_blk_size%data(cols(icol)) END DO DO row = 1, nrows row_blk_size_vec(row) = row_blk_size%data(INT(row, KIND=int_8)) END DO END ASSOCIATE END SELECT CALL dbcsr_create(matrix=matrix%matrix, & name=name, & dist=dist%dbcsr_dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_size_vec, & col_blk_size=col_blk_size_vec, & data_type=data_type, & reuse_arrays=.TRUE.) matrix%valid = .TRUE. CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_create_template(matrix_in, matrix, name, data_type) !! Create matrix from template TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix CHARACTER(len=*), INTENT(IN), OPTIONAL :: name INTEGER, INTENT(IN), OPTIONAL :: data_type CALL dbcsr_create(matrix%matrix, template=matrix_in%matrix, matrix_type=dbcsr_type_no_symmetry, & data_type=data_type) CALL dbcsr_finalize(matrix%matrix) CALL dbcsr_tas_copy_distribution(matrix_in%dist, matrix%dist) ALLOCATE (matrix%row_blk_size, source=matrix_in%row_blk_size) ALLOCATE (matrix%col_blk_size, source=matrix_in%col_blk_size) matrix%nblkrows = matrix_in%nblkrows matrix%nblkcols = matrix_in%nblkcols matrix%nblkrowscols_split = matrix_in%nblkrowscols_split matrix%nfullrows = matrix_in%nfullrows matrix%nfullcols = matrix_in%nfullcols matrix%valid = .TRUE. IF (PRESENT(name)) THEN matrix%matrix%name = name ELSE matrix%matrix%name = matrix_in%matrix%name END IF END SUBROUTINE SUBROUTINE dbcsr_tas_destroy(matrix) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix CALL dbcsr_release(matrix%matrix) CALL dbcsr_tas_distribution_destroy(matrix%dist) DEALLOCATE (matrix%row_blk_size) DEALLOCATE (matrix%col_blk_size) matrix%valid = .FALSE. END SUBROUTINE SUBROUTINE dbcsr_tas_copy(matrix_b, matrix_a, summation) !! Copy matrix_a to matrix_b TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_b TYPE(dbcsr_tas_type), INTENT(IN) :: matrix_a LOGICAL, INTENT(IN), OPTIONAL :: summation !! Whether to sum matrices b = a + b CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_copy' INTEGER :: handle TYPE(dbcsr_tas_iterator) :: iter TYPE(dbcsr_data_obj) :: block LOGICAL :: transposed INTEGER :: data_type INTEGER(KIND=int_8) :: row, column CALL timeset(routineN, handle) DBCSR_ASSERT(matrix_b%valid) CALL dbcsr_tas_get_info(matrix_a, data_type=data_type) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_tas_clear(matrix_b) ELSE CALL dbcsr_tas_clear(matrix_b) END IF CALL dbcsr_tas_reserve_blocks(matrix_a, matrix_b) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(data_type)) CALL dbcsr_tas_iterator_start(iter, matrix_a) DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_next_block(iter, row, column, block, transposed) CALL dbcsr_tas_put_block(matrix_b, row, column, block, transposed, summation=summation) END DO CALL dbcsr_tas_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_reserve_blocks_template(matrix_in, matrix_out) !! Make sure that matrix_out has same blocks reserved as matrix_in. This assumes that both !! matrices have same number of block rows and block columns. TYPE(dbcsr_tas_type), INTENT(IN) :: matrix_in TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_out TYPE(dbcsr_tas_iterator) :: iter INTEGER :: iblk, nblk INTEGER(KIND=int_8) :: row, column INTEGER :: blk INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: row_res, col_res nblk = dbcsr_tas_get_num_blocks(matrix_in) ALLOCATE (row_res(nblk), col_res(nblk)) CALL dbcsr_tas_iterator_start(iter, matrix_in) DO iblk = 1, nblk CALL dbcsr_tas_iterator_next_block(iter, row, column, blk) row_res(iblk) = row col_res(iblk) = column END DO DBCSR_ASSERT(.NOT. dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_stop(iter) CALL dbcsr_tas_reserve_blocks(matrix_out, row_res, col_res) END SUBROUTINE SUBROUTINE dbcsr_tas_finalize(matrix) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix CALL dbcsr_finalize(matrix%matrix) END SUBROUTINE SUBROUTINE dbcsr_tas_distribution_new(dist, mp_comm, & row_dist, col_dist, split_info, nosplit) !! create new distribution. !! Exactly like dbcsr_distribution_new but with custom types for row_dist and col_dist instead of !! arrays. TYPE(dbcsr_tas_distribution_type), INTENT(OUT) :: dist TYPE(mp_comm_type), INTENT(IN) :: mp_comm CLASS(dbcsr_tas_distribution), INTENT(IN) :: row_dist, col_dist TYPE(dbcsr_tas_split_info), INTENT(IN), OPTIONAL :: split_info !! Strategy of how to split process grid (optional). If not present a default split heuristic is applied. LOGICAL, INTENT(IN), OPTIONAL :: nosplit !! if .TRUE. don't split process grid (optional) !LOGICAL, INTENT(IN), OPTIONAL :: strict_split TYPE(dbcsr_tas_split_info) :: split_info_prv INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_dist_vec INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_vec TYPE(dbcsr_mp_obj) :: mp_environ_tmp INTEGER :: nrows, ncols, irow, col, icol, row, & split_rowcol, nsplit, handle LOGICAL :: opt_nsplit CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_distribution_new' CALL timeset(routineN, handle) IF (PRESENT(split_info)) THEN CALL dbcsr_tas_info_hold(split_info) split_info_prv = split_info ELSE ! default split heuristic: split into submatrices that have roughly same block dimensions IF (row_dist%nmrowcol >= col_dist%nmrowcol) THEN split_rowcol = rowsplit nsplit = INT((row_dist%nmrowcol - 1)/col_dist%nmrowcol + 1) ELSE split_rowcol = colsplit nsplit = INT((col_dist%nmrowcol - 1)/row_dist%nmrowcol + 1) END IF opt_nsplit = .TRUE. IF (PRESENT(nosplit)) THEN IF (nosplit) THEN nsplit = 1 opt_nsplit = .FALSE. END IF END IF CALL dbcsr_tas_create_split(split_info_prv, mp_comm, split_rowcol, nsplit=nsplit, opt_nsplit=opt_nsplit) END IF SELECT CASE (split_info_prv%split_rowcol) CASE (rowsplit) CALL group_to_mrowcol(split_info_prv, row_dist, split_info_prv%igroup, dist%local_rowcols) nrows = SIZE(dist%local_rowcols) ncols = INT(col_dist%nmrowcol) ALLOCATE (row_dist_vec(nrows)) ALLOCATE (col_dist_vec(ncols)) DO irow = 1, nrows row_dist_vec(irow) = row_dist%dist(dist%local_rowcols(irow)) - split_info_prv%pgrid_split_size*split_info_prv%igroup END DO DO col = 1, ncols col_dist_vec(col) = col_dist%dist(INT(col, KIND=int_8)) END DO CASE (colsplit) CALL group_to_mrowcol(split_info_prv, col_dist, split_info_prv%igroup, dist%local_rowcols) ncols = SIZE(dist%local_rowcols) nrows = INT(row_dist%nmrowcol) ALLOCATE (col_dist_vec(ncols)) ALLOCATE (row_dist_vec(nrows)) DO icol = 1, ncols col_dist_vec(icol) = col_dist%dist(dist%local_rowcols(icol)) - split_info_prv%pgrid_split_size*split_info_prv%igroup END DO DO row = 1, nrows row_dist_vec(row) = row_dist%dist(INT(row, KIND=int_8)) END DO END SELECT mp_environ_tmp = dbcsr_mp_environ(split_info_prv%mp_comm_group) dist%info = split_info_prv CALL dbcsr_distribution_new(dist%dbcsr_dist, mp_environ_tmp, row_dist_vec, col_dist_vec, reuse_arrays=.TRUE.) ALLOCATE (dist%row_dist, source=row_dist) ALLOCATE (dist%col_dist, source=col_dist) CALL dbcsr_mp_release(mp_environ_tmp) !IF(PRESENT(strict_split)) dist%strict_split = strict_split CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_distribution_destroy(dist) TYPE(dbcsr_tas_distribution_type), INTENT(INOUT) :: dist ! Note: Issue with Cray CCE compiler ! commented out the following deallocate statements on polymorphic variables, ! these cause segfaults with CCE compiler at a later point !IF (ALLOCATED(dist%row_dist)) THEN ! DEALLOCATE (dist%row_dist) !ENDIF !IF (ALLOCATED(dist%col_dist)) THEN ! DEALLOCATE (dist%col_dist) !ENDIF IF (ALLOCATED(dist%local_rowcols)) THEN DEALLOCATE (dist%local_rowcols) END IF CALL dbcsr_tas_release_info(dist%info) CALL dbcsr_distribution_release(dist%dbcsr_dist) END SUBROUTINE SUBROUTINE dbcsr_tas_get_stored_coordinates(matrix, row, column, processor) !! As dbcsr_get_stored_coordinates TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8), INTENT(IN) :: row, column !! global matrix blocked row !! global matrix blocked column INTEGER, INTENT(OUT) :: processor !! process ID INTEGER, DIMENSION(2) :: pcoord TYPE(dbcsr_tas_split_info) :: info pcoord(1) = matrix%dist%row_dist%dist(row) pcoord(2) = matrix%dist%col_dist%dist(column) info = dbcsr_tas_info(matrix) ! workaround for inefficient mpi_cart_rank processor = pcoord(1)*info%pdims(2) + pcoord(2) END SUBROUTINE SUBROUTINE dbcsr_repl_get_stored_coordinates(matrix, row, column, processors) !! Get all processors for a given row/col combination if matrix is replicated on each process !! subgroup. TYPE(dbcsr_tas_type), INTENT(IN) :: matrix !! tall-and-skinny matrix whose DBCSR submatrices are replicated matrices INTEGER, INTENT(IN) :: row, column !! row of a submatrix !! column of a submatrix INTEGER, DIMENSION(:), INTENT(OUT) :: processors INTEGER :: igroup INTEGER(KIND=int_8) :: col_s, row_s INTEGER, DIMENSION(2) :: pcoord TYPE(dbcsr_tas_split_info) :: info row_s = INT(row, KIND=int_8); col_s = INT(column, KIND=int_8) info = dbcsr_tas_info(matrix) pcoord(1) = matrix%dist%row_dist%dist(row_s) pcoord(2) = matrix%dist%col_dist%dist(col_s) DO igroup = 0, info%ngroup - 1 CALL mp_cart_rank(info%mp_comm, pcoord, processors(igroup + 1)) SELECT CASE (info%split_rowcol) CASE (rowsplit) row_s = row_s + dbcsr_tas_nblkrows_local(matrix) pcoord(1) = matrix%dist%row_dist%dist(row_s) CASE (colsplit) col_s = col_s + dbcsr_tas_nblkcols_local(matrix) pcoord(2) = matrix%dist%col_dist%dist(col_s) END SELECT END DO END SUBROUTINE SUBROUTINE dbcsr_tas_convert_to_dbcsr(matrix_rect, matrix_dbcsr) !! Convert a tall-and-skinny matrix into a normal DBCSR matrix. !! This is not recommended for matrices with a very large dimension. TYPE(dbcsr_tas_type), INTENT(IN) :: matrix_rect TYPE(dbcsr_type), INTENT(OUT) :: matrix_dbcsr CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_convert_to_dbcsr' INTEGER :: handle INTEGER(KIND=int_8) :: col, row INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_vec, col_size_vec, & row_dist_vec, row_size_vec LOGICAL :: tr TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_distribution_obj) :: dist TYPE(dbcsr_mp_obj) :: mp_environ_tmp TYPE(dbcsr_tas_iterator) :: iter TYPE(dbcsr_tas_split_info) :: info INTEGER :: block_number, rb_count, nblks_local INTEGER, DIMENSION(:), ALLOCATABLE :: nz_rows, nz_cols CALL timeset(routineN, handle) info = dbcsr_tas_info(matrix_rect) ALLOCATE (row_dist_vec(matrix_rect%nblkrows)) ALLOCATE (row_size_vec(matrix_rect%nblkrows)) ALLOCATE (col_dist_vec(matrix_rect%nblkcols)) ALLOCATE (col_size_vec(matrix_rect%nblkcols)) DO row = 1, matrix_rect%nblkrows row_dist_vec(row) = matrix_rect%dist%row_dist%dist(row) row_size_vec(row) = matrix_rect%row_blk_size%data(row) END DO DO col = 1, matrix_rect%nblkcols col_dist_vec(col) = matrix_rect%dist%col_dist%dist(col) col_size_vec(col) = matrix_rect%col_blk_size%data(col) END DO mp_environ_tmp = dbcsr_mp_environ(info%mp_comm) CALL dbcsr_distribution_new(dist, mp_environ_tmp, row_dist_vec, col_dist_vec, reuse_arrays=.TRUE.) CALL dbcsr_mp_release(mp_environ_tmp) CALL dbcsr_create(matrix=matrix_dbcsr, & name=TRIM(matrix_rect%matrix%name), & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_size_vec, & col_blk_size=col_size_vec, & data_type=dbcsr_get_data_type(matrix_rect%matrix), & reuse_arrays=.TRUE.) CALL dbcsr_distribution_release(dist) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(dbcsr_tas_get_data_type(matrix_rect))) nblks_local = dbcsr_tas_get_num_blocks(matrix_rect) CALL dbcsr_tas_iterator_start(iter, matrix_rect) ALLOCATE (nz_rows(nblks_local), nz_cols(nblks_local)) rb_count = 0 DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_next_block(iter, row, col, block_number) rb_count = rb_count + 1 nz_rows(rb_count) = INT(row) nz_cols(rb_count) = INT(col) END DO CALL dbcsr_reserve_blocks(matrix_dbcsr, nz_rows, nz_cols) CALL dbcsr_tas_iterator_stop(iter) CALL dbcsr_tas_iterator_start(iter, matrix_rect) DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_next_block(iter, row, col, block, tr) CALL dbcsr_put_block(matrix_dbcsr, INT(row), INT(col), block) END DO CALL dbcsr_tas_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL dbcsr_finalize(matrix_dbcsr) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_convert_to_tas(info, matrix_rect, matrix_dbcsr) !! Converts a DBCSR matrix into the tall-and-skinny matrix type. TYPE(dbcsr_tas_split_info), INTENT(IN) :: info !! Strategy of how to split process grid TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix_rect TYPE(dbcsr_type), INTENT(IN) :: matrix_dbcsr CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_convert_to_tas' CHARACTER(len=default_string_length) :: name INTEGER :: col, data_type, handle, numnodes, row INTEGER(KIND=int_8) :: nbcols, nbrows INTEGER, DIMENSION(2) :: pcoord, pdims INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_blk_size, row_blk_size LOGICAL :: tr TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_distribution_obj) :: dbcsr_dist TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_tas_blk_size_arb) :: col_blk_size_obj, row_blk_size_obj TYPE(dbcsr_tas_dist_arb) :: col_dist_obj, row_dist_obj TYPE(dbcsr_tas_distribution_type) :: dist NULLIFY (col_blk_size, row_blk_size) CALL timeset(routineN, handle) CALL mp_environ(numnodes, pdims, pcoord, info%mp_comm) CALL dbcsr_get_info(matrix_dbcsr, distribution=dbcsr_dist, name=name, data_type=data_type, & row_blk_size=row_blk_size, col_blk_size=col_blk_size) nbrows = dbcsr_nblkrows_total(matrix_dbcsr) nbcols = dbcsr_nblkcols_total(matrix_dbcsr) row_dist_obj = dbcsr_tas_dist_arb(dbcsr_distribution_row_dist(dbcsr_dist), pdims(1), nbrows) col_dist_obj = dbcsr_tas_dist_arb(dbcsr_distribution_col_dist(dbcsr_dist), pdims(2), nbcols) row_blk_size_obj = dbcsr_tas_blk_size_arb(row_blk_size) col_blk_size_obj = dbcsr_tas_blk_size_arb(col_blk_size) CALL dbcsr_tas_distribution_new(dist, info%mp_comm, row_dist_obj, col_dist_obj) CALL dbcsr_tas_create(matrix_rect, TRIM(name)//"_compressed", & dist, data_type, row_blk_size_obj, col_blk_size_obj) CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(data_type)) CALL dbcsr_iterator_start(iter, matrix_dbcsr) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, block, tr) CALL dbcsr_tas_put_block(matrix_rect, INT(row, KIND=int_8), INT(col, KIND=int_8), block) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL dbcsr_tas_finalize(matrix_rect) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_iterator_start(iter, matrix_in) !! As dbcsr_iterator_start TYPE(dbcsr_tas_iterator), INTENT(INOUT) :: iter TYPE(dbcsr_tas_type), INTENT(IN) :: matrix_in CALL dbcsr_iterator_start(iter%iter, matrix_in%matrix) iter%dist = matrix_in%dist END SUBROUTINE FUNCTION dbcsr_tas_iterator_blocks_left(iter) !! As dbcsr_iterator_blocks_left TYPE(dbcsr_tas_iterator), INTENT(IN) :: iter LOGICAL :: dbcsr_tas_iterator_blocks_left dbcsr_tas_iterator_blocks_left = dbcsr_iterator_blocks_left(iter%iter) END FUNCTION SUBROUTINE dbcsr_tas_iterator_stop(iter) !! As dbcsr_iterator_stop TYPE(dbcsr_tas_iterator), INTENT(INOUT) :: iter CALL dbcsr_iterator_stop(iter%iter) END SUBROUTINE SUBROUTINE dbcsr_tas_iterator_next_area_block(iterator, row, column, block, transposed, block_number, & !! As dbcsr_iterator_next_block row_size, col_size) TYPE(dbcsr_tas_iterator), INTENT(INOUT) :: iterator INTEGER(KIND=int_8), INTENT(OUT) :: row, column TYPE(dbcsr_data_obj), INTENT(INOUT) :: block LOGICAL, INTENT(OUT) :: transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number, row_size, col_size INTEGER :: column_group, row_group CALL dbcsr_iterator_next_block(iterator%iter, row_group, column_group, block, transposed, block_number, & row_size, col_size) CALL block_index_local_to_global(iterator%dist%info, iterator%dist, row_group=row_group, column_group=column_group, & row=row, column=column) END SUBROUTINE SUBROUTINE dbcsr_tas_iterator_next_block_index(iterator, row, column, block_number, & transposed, blk_p, row_size, col_size) !! As dbcsr_iterator_next_block TYPE(dbcsr_tas_iterator), INTENT(INOUT) :: iterator INTEGER(KIND=int_8), INTENT(OUT) :: row, column !! global block row !! global block column INTEGER, INTENT(OUT) :: block_number LOGICAL, INTENT(OUT), OPTIONAL :: transposed INTEGER, INTENT(OUT), OPTIONAL :: blk_p, row_size, col_size INTEGER :: column_group, row_group CALL dbcsr_iterator_next_block(iterator%iter, row_group, column_group, block_number, transposed, blk_p, & row_size, col_size) CALL block_index_local_to_global(iterator%dist%info, iterator%dist, row_group=row_group, column_group=column_group, & row=row, column=column) END SUBROUTINE SUBROUTINE dbcsr_tas_reserve_blocks_index(matrix, rows, columns) !! As dbcsr_reserve_blocks TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix INTEGER(KIND=int_8), DIMENSION(:), INTENT(IN) :: rows, columns CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_reserve_blocks_index' INTEGER :: handle, icol, irow INTEGER, DIMENSION(SIZE(rows), 2) :: rowcols_group INTEGER, DIMENSION(:, :), ALLOCATABLE :: rowcols_group_u CALL timeset(routineN, handle) DO irow = 1, SIZE(rows) CALL block_index_global_to_local(dbcsr_tas_info(matrix), matrix%dist, row=rows(irow), & row_group=rowcols_group(irow, 1)) END DO DO icol = 1, SIZE(columns) CALL block_index_global_to_local(dbcsr_tas_info(matrix), matrix%dist, column=columns(icol), & column_group=rowcols_group(icol, 2)) END DO CALL index_unique(rowcols_group, rowcols_group_u) ! make sure that index is unique, not sure ! if this is really needed or whether DBCSR ! takes care of duplicate indices CALL dbcsr_reserve_blocks(matrix%matrix, rowcols_group_u(:, 1), rowcols_group_u(:, 2)) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_put_block_area(matrix, row, col, block, transposed, summation, & !! As dbcsr_put_block scale) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix INTEGER(KIND=int_8), INTENT(IN) :: row, col TYPE(dbcsr_data_obj) :: block LOGICAL, INTENT(IN), OPTIONAL :: transposed, summation TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale INTEGER :: col_group, row_group CALL block_index_global_to_local(dbcsr_tas_info(matrix), matrix%dist, row=row, column=col, & row_group=row_group, column_group=col_group) CALL dbcsr_put_block(matrix%matrix, row_group, col_group, block, transposed=transposed, summation=summation, scale=scale) END SUBROUTINE SUBROUTINE dbcsr_tas_get_block_p_area(matrix, row, col, block, transposed, found, row_size, col_size) !! As dbcsr_get_block_p TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix INTEGER(KIND=int_8), INTENT(IN) :: row, col TYPE(dbcsr_data_obj), INTENT(INOUT) :: block LOGICAL, INTENT(OUT) :: transposed, found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size INTEGER :: col_group, row_group CALL block_index_global_to_local(dbcsr_tas_info(matrix), matrix%dist, row=row, column=col, & row_group=row_group, column_group=col_group) CALL dbcsr_get_block_p(matrix%matrix, row_group, col_group, block, transposed, found, row_size=row_size, col_size=col_size) END SUBROUTINE SUBROUTINE dbcsr_tas_copy_distribution(dist_in, dist_out, own_dist) !! Copy a distribution TYPE(dbcsr_tas_distribution_type), INTENT(INOUT) :: dist_in TYPE(dbcsr_tas_distribution_type), INTENT(OUT) :: dist_out LOGICAL, INTENT(IN), OPTIONAL :: own_dist !! Whether distribution should be owned by dist_out LOGICAL :: own_dist_prv IF (PRESENT(own_dist)) THEN own_dist_prv = own_dist ELSE own_dist_prv = .FALSE. END IF IF (.NOT. own_dist_prv) THEN CALL dbcsr_distribution_hold(dist_in%dbcsr_dist) CALL dbcsr_tas_info_hold(dist_in%info) END IF dist_out = dist_in END SUBROUTINE SUBROUTINE dbcsr_tas_blk_sizes(matrix, row, col, row_size, col_size) !! Get block size for a given row & column TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8), INTENT(IN) :: row, col INTEGER, INTENT(OUT) :: row_size, col_size CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_blk_sizes' INTEGER :: handle CALL timeset(routineN, handle) row_size = matrix%row_blk_size%data(row) col_size = matrix%col_blk_size%data(col) CALL timestop(handle) END SUBROUTINE FUNCTION dbcsr_tas_info(matrix) !! get info on mpi grid splitting TYPE(dbcsr_tas_type), INTENT(IN) :: matrix TYPE(dbcsr_tas_split_info) :: dbcsr_tas_info dbcsr_tas_info = matrix%dist%info END FUNCTION FUNCTION dbcsr_tas_nblkrows_total(matrix) RESULT(nblkrows_total) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: nblkrows_total nblkrows_total = matrix%nblkrows END FUNCTION FUNCTION dbcsr_tas_nfullrows_total(matrix) RESULT(nfullrows_total) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: nfullrows_total nfullrows_total = matrix%nfullrows END FUNCTION FUNCTION dbcsr_tas_nblkcols_total(matrix) RESULT(nblkcols_total) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: nblkcols_total nblkcols_total = matrix%nblkcols END FUNCTION FUNCTION dbcsr_tas_nfullcols_total(matrix) RESULT(nfullcols_total) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: nfullcols_total nfullcols_total = matrix%nfullcols END FUNCTION FUNCTION dbcsr_tas_nblkcols_local(matrix) RESULT(nblkcols_local) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: nblkcols_local nblkcols_local = dbcsr_nblkcols_total(matrix%matrix) END FUNCTION FUNCTION dbcsr_tas_nblkrows_local(matrix) RESULT(nblkrows_local) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: nblkrows_local nblkrows_local = dbcsr_nblkrows_total(matrix%matrix) END FUNCTION PURE FUNCTION dbcsr_tas_get_num_blocks(matrix) RESULT(num_blocks) !! As dbcsr_get_num_blocks: get number of local blocks TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: num_blocks num_blocks = dbcsr_get_num_blocks(matrix%matrix) END FUNCTION FUNCTION dbcsr_tas_get_num_blocks_total(matrix) RESULT(num_blocks) !! get total number of blocks TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: num_blocks TYPE(dbcsr_tas_split_info) :: info info = dbcsr_tas_info(matrix) num_blocks = dbcsr_tas_get_num_blocks(matrix) CALL mp_sum(num_blocks, info%mp_comm) END FUNCTION PURE FUNCTION dbcsr_tas_get_nze(matrix) !! As dbcsr_get_nze: get number of local non-zero elements TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: dbcsr_tas_get_nze dbcsr_tas_get_nze = dbcsr_get_nze(matrix%matrix) END FUNCTION FUNCTION dbcsr_tas_get_nze_total(matrix) !! Get total number of non-zero elements TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8) :: dbcsr_tas_get_nze_total TYPE(dbcsr_tas_split_info) :: info dbcsr_tas_get_nze_total = dbcsr_tas_get_nze(matrix) info = dbcsr_tas_info(matrix) CALL mp_sum(dbcsr_tas_get_nze_total, info%mp_comm) END FUNCTION FUNCTION dbcsr_tas_get_data_type(matrix) RESULT(data_type) !! As dbcsr_get_data_type TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: data_type data_type = dbcsr_get_data_type(matrix%matrix) END FUNCTION FUNCTION dbcsr_tas_get_data_size(matrix) RESULT(data_size) !! As dbcsr_get_data_size TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER :: data_size data_size = dbcsr_get_data_size(matrix%matrix) END FUNCTION SUBROUTINE dbcsr_tas_clear(matrix) !! Clear matrix (erase all data) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix CALL dbcsr_clear(matrix%matrix) END SUBROUTINE SUBROUTINE dbcsr_tas_get_info(matrix, nblkrows_total, nblkcols_total, & nfullrows_total, nfullcols_total, & nblkrows_local, nblkcols_local, & nfullrows_local, nfullcols_local, & nprow, npcol, my_prow, my_pcol, & local_rows, local_cols, proc_row_dist, proc_col_dist, & row_blk_size, col_blk_size, distribution, name, data_area, & matrix_type, data_type) TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: nblkrows_total, nblkcols_total, nfullrows_total, & nfullcols_total INTEGER, INTENT(OUT), OPTIONAL :: nblkrows_local, nblkcols_local, nfullrows_local, & nfullcols_local, nprow, npcol, my_prow, my_pcol INTEGER(KIND=int_8), DIMENSION(:), OPTIONAL, ALLOCATABLE :: local_rows, local_cols CLASS(dbcsr_tas_distribution), ALLOCATABLE, OPTIONAL, & INTENT(OUT) :: proc_row_dist, proc_col_dist CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE, OPTIONAL, & INTENT(OUT) :: row_blk_size, col_blk_size TYPE(dbcsr_tas_distribution_type), OPTIONAL :: distribution CHARACTER(len=*), INTENT(OUT), OPTIONAL :: name TYPE(dbcsr_data_obj), INTENT(OUT), OPTIONAL :: data_area CHARACTER, OPTIONAL :: matrix_type INTEGER, OPTIONAL :: data_type TYPE(dbcsr_tas_split_info) :: info INTEGER :: numnodes, irow, icol INTEGER, DIMENSION(2) :: pdims, pcoord INTEGER, DIMENSION(:), POINTER :: local_rows_local, local_cols_local NULLIFY (local_rows_local, local_cols_local) CALL dbcsr_get_info(matrix%matrix, nblkrows_local=nblkrows_local, nblkcols_local=nblkcols_local, & nfullrows_local=nfullrows_local, nfullcols_local=nfullcols_local, & local_rows=local_rows_local, local_cols=local_cols_local, & name=name, data_area=data_area, matrix_type=matrix_type, data_type=data_type) IF (PRESENT(nblkrows_total)) nblkrows_total = dbcsr_tas_nblkrows_total(matrix) IF (PRESENT(nblkcols_total)) nblkcols_total = dbcsr_tas_nblkcols_total(matrix) IF (PRESENT(nfullrows_total)) nfullrows_total = dbcsr_tas_nfullrows_total(matrix) IF (PRESENT(nfullcols_total)) nfullcols_total = dbcsr_tas_nfullcols_total(matrix) info = dbcsr_tas_info(matrix) CALL mp_environ(numnodes, pdims, pcoord, info%mp_comm) IF (PRESENT(my_prow)) my_prow = pcoord(1) IF (PRESENT(my_pcol)) my_pcol = pcoord(2) IF (PRESENT(nprow)) nprow = pdims(1) IF (PRESENT(npcol)) npcol = pdims(2) IF (PRESENT(local_rows)) THEN ALLOCATE (local_rows(SIZE(local_rows_local))) DO irow = 1, SIZE(local_rows_local) CALL block_index_local_to_global(info, matrix%dist, row_group=local_rows_local(irow), row=local_rows(irow)) END DO END IF IF (PRESENT(local_cols)) THEN ALLOCATE (local_cols(SIZE(local_cols_local))) DO icol = 1, SIZE(local_cols_local) CALL block_index_local_to_global(info, matrix%dist, column_group=local_cols_local(icol), column=local_cols(icol)) END DO END IF IF (PRESENT(proc_row_dist)) ALLOCATE (proc_row_dist, SOURCE=matrix%dist%row_dist) IF (PRESENT(proc_col_dist)) ALLOCATE (proc_col_dist, SOURCE=matrix%dist%col_dist) IF (PRESENT(row_blk_size)) ALLOCATE (row_blk_size, SOURCE=matrix%row_blk_size) IF (PRESENT(col_blk_size)) ALLOCATE (col_blk_size, SOURCE=matrix%col_blk_size) IF (PRESENT(distribution)) distribution = matrix%dist END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_tas_iterator_next_block_${dsuffix}$ (iterator, row, column, block, transposed, block_number, & !! As dbcsr_iterator_next_block row_size, col_size) TYPE(dbcsr_tas_iterator), INTENT(INOUT) :: iterator INTEGER(KIND=int_8), INTENT(OUT) :: row, column ${dtype}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(OUT) :: transposed INTEGER, INTENT(OUT), OPTIONAL :: block_number INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size INTEGER :: row_group, column_group CALL dbcsr_iterator_next_block(iterator%iter, row_group, column_group, block, transposed, block_number, & row_size, col_size) CALL block_index_local_to_global(iterator%dist%info, iterator%dist, row_group=row_group, column_group=column_group, & row=row, column=column) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list !! As dbcsr_put_block SUBROUTINE dbcsr_tas_put_block_${dsuffix}$ (matrix, row, col, block, transposed, summation, & scale) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix ${dtype}$, DIMENSION(:, :), INTENT(IN) :: block LOGICAL, INTENT(IN), OPTIONAL :: transposed, summation INTEGER(KIND=int_8), INTENT(IN) :: row, col ${dtype}$, INTENT(IN), OPTIONAL :: scale INTEGER :: col_group, row_group CALL block_index_global_to_local(matrix%dist%info, matrix%dist, row=row, column=col, & row_group=row_group, column_group=col_group) CALL dbcsr_put_block(matrix%matrix, row_group, col_group, block, transposed=transposed, summation=summation, scale=scale) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_tas_get_block_p_${dsuffix}$ (matrix, row, col, block, transposed, found, row_size, col_size) !! As dbcsr_get_block_p TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix INTEGER(KIND=int_8), INTENT(IN) :: row, col ${dtype}$, DIMENSION(:, :), POINTER :: block LOGICAL, INTENT(OUT) :: transposed LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(OUT), OPTIONAL :: row_size, col_size INTEGER :: col_group, row_group CALL block_index_global_to_local(matrix%dist%info, matrix%dist, row=row, column=col, & row_group=row_group, column_group=col_group) CALL dbcsr_get_block_p(matrix%matrix, row_group, col_group, block, transposed, found, row_size=row_size, col_size=col_size) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_tas_set_${dsuffix}$ (matrix, alpha) !! As dbcsr_set TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix ${dtype}$, INTENT(IN) :: alpha CALL dbcsr_set(matrix%matrix, alpha) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_tas_filter_${dsuffix}$ (matrix, eps, method, use_absolute) !! As dbcsr_filter TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix ${dtype}$, INTENT(IN) :: eps INTEGER, INTENT(IN), OPTIONAL :: method LOGICAL, INTENT(IN), OPTIONAL :: use_absolute CALL dbcsr_filter(matrix%matrix, eps, method, use_absolute) END SUBROUTINE #:endfor END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_global.F000066400000000000000000000432261472627742600176170ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_global !! Global data (distribution and block sizes) for tall-and-skinny matrices !! For very sparse matrices with one very large dimension, storing array data of the same size !! as the matrix dimensions may require too much memory and we need to compute them on the fly for a !! given row or column. Hence global array data such as distribution and block sizes are specified as !! function objects, leaving up to the caller how to efficiently store global data. USE dbcsr_kinds, ONLY: int_8, dp USE dbcsr_toollib, ONLY: sort #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_global' PUBLIC :: & dbcsr_tas_blk_size_arb, & dbcsr_tas_blk_size_repl, & dbcsr_tas_blk_size_one, & dbcsr_tas_dist_arb, & dbcsr_tas_dist_arb_default, & dbcsr_tas_dist_cyclic, & dbcsr_tas_dist_repl, & dbcsr_tas_distribution, & dbcsr_tas_rowcol_data, & dbcsr_tas_default_distvec ! abstract type for distribution vectors along one dimension TYPE, ABSTRACT :: dbcsr_tas_distribution ! number of process rows / columns: INTEGER :: nprowcol = -1 ! number of matrix rows / columns: INTEGER(KIND=int_8) :: nmrowcol = -1_int_8 CONTAINS ! map matrix rows/cols to distribution rows/cols: PROCEDURE(rowcol_dist), deferred :: dist ! map distribution rows/cols to matrix rows/cols: PROCEDURE(dist_rowcols), deferred :: rowcols END TYPE ! type for cyclic (round robin) distribution: ! - may not be load balanced for arbitrary block sizes ! - memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_distribution) :: dbcsr_tas_dist_cyclic INTEGER :: split_size = -1 CONTAINS PROCEDURE :: dist => cyclic_dist PROCEDURE :: rowcols => cyclic_rowcols END TYPE ! type for arbitrary distributions ! - stored as an array ! - not memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_distribution) :: dbcsr_tas_dist_arb INTEGER, DIMENSION(:), ALLOCATABLE :: dist_vec CONTAINS PROCEDURE :: dist => arb_dist PROCEDURE :: rowcols => arb_rowcols END TYPE ! type for replicated distribution ! - a submatrix distribution replicated on all process groups ! - memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_distribution) :: dbcsr_tas_dist_repl INTEGER, DIMENSION(:), ALLOCATABLE :: dist_vec INTEGER :: nmrowcol_local = -1 INTEGER :: n_repl = -1 INTEGER :: dist_size = -1 CONTAINS PROCEDURE :: dist => repl_dist PROCEDURE :: rowcols => repl_rowcols END TYPE ! abstract type for integer data (e.g. block sizes) along one dimension TYPE, ABSTRACT :: dbcsr_tas_rowcol_data ! number of matrix rows / columns (blocks): INTEGER(KIND=int_8) :: nmrowcol = -1_int_8 ! number of matrix rows / columns (elements): INTEGER(KIND=int_8) :: nfullrowcol = -1_int_8 CONTAINS ! integer data for each block row / col PROCEDURE(rowcol_data), deferred :: DATA END TYPE ! type for arbitrary block sizes ! - stored as an array ! - not memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_rowcol_data) :: dbcsr_tas_blk_size_arb INTEGER, DIMENSION(:), ALLOCATABLE :: blk_size_vec CONTAINS PROCEDURE :: DATA => blk_size_arb END TYPE ! type for replicated block sizes ! - submatrix block sizes replicated on all process groups ! - memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_rowcol_data) :: dbcsr_tas_blk_size_repl INTEGER, DIMENSION(:), ALLOCATABLE :: blk_size_vec INTEGER :: nmrowcol_local = -1 CONTAINS PROCEDURE :: DATA => blk_size_repl END TYPE ! type for blocks of size one ! - memory efficient for large dimensions TYPE, EXTENDS(dbcsr_tas_rowcol_data) :: dbcsr_tas_blk_size_one CONTAINS PROCEDURE :: DATA => blk_size_one END TYPE ABSTRACT INTERFACE FUNCTION rowcol_dist(t, rowcol) !! map matrix rows/cols to distribution rows/cols: IMPORT :: dbcsr_tas_distribution, int_8 CLASS(dbcsr_tas_distribution), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: rowcol_dist END FUNCTION FUNCTION dist_rowcols(t, dist) !! map distribution rows/cols to matrix rows/cols: IMPORT :: dbcsr_tas_distribution, int_8 CLASS(dbcsr_tas_distribution), INTENT(IN) :: t INTEGER, INTENT(IN) :: dist INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: dist_rowcols END FUNCTION FUNCTION rowcol_data(t, rowcol) !! integer data for each block row / col IMPORT :: dbcsr_tas_rowcol_data, int_8 CLASS(dbcsr_tas_rowcol_data), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: rowcol_data END FUNCTION END INTERFACE INTERFACE dbcsr_tas_dist_cyclic MODULE PROCEDURE new_dbcsr_tas_dist_cyclic END INTERFACE INTERFACE dbcsr_tas_dist_arb MODULE PROCEDURE new_dbcsr_tas_dist_arb END INTERFACE INTERFACE dbcsr_tas_dist_repl MODULE PROCEDURE new_dbcsr_tas_dist_repl END INTERFACE INTERFACE dbcsr_tas_blk_size_arb MODULE PROCEDURE new_dbcsr_tas_blk_size_arb END INTERFACE INTERFACE dbcsr_tas_blk_size_repl MODULE PROCEDURE new_dbcsr_tas_blk_size_repl END INTERFACE INTERFACE dbcsr_tas_blk_size_one MODULE PROCEDURE new_dbcsr_tas_blk_size_one END INTERFACE CONTAINS FUNCTION blk_size_arb(t, rowcol) CLASS(dbcsr_tas_blk_size_arb), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: blk_size_arb blk_size_arb = t%blk_size_vec(rowcol) END FUNCTION FUNCTION blk_size_repl(t, rowcol) CLASS(dbcsr_tas_blk_size_repl), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: blk_size_repl INTEGER :: igroup INTEGER :: rowcol_local igroup = INT((rowcol - 1_int_8)/t%nmrowcol_local) rowcol_local = INT(MOD(rowcol - 1_int_8, INT(t%nmrowcol_local, KIND=int_8))) + 1 blk_size_repl = t%blk_size_vec(rowcol_local) END FUNCTION FUNCTION blk_size_one(t, rowcol) CLASS(dbcsr_tas_blk_size_one), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: blk_size_one MARK_USED(t) MARK_USED(rowcol) blk_size_one = 1 END FUNCTION FUNCTION new_dbcsr_tas_blk_size_arb(blk_size_vec) INTEGER, DIMENSION(:), INTENT(IN) :: blk_size_vec TYPE(dbcsr_tas_blk_size_arb) :: new_dbcsr_tas_blk_size_arb ALLOCATE (new_dbcsr_tas_blk_size_arb%blk_size_vec(SIZE(blk_size_vec))) new_dbcsr_tas_blk_size_arb%blk_size_vec(:) = blk_size_vec(:) new_dbcsr_tas_blk_size_arb%nmrowcol = SIZE(blk_size_vec) new_dbcsr_tas_blk_size_arb%nfullrowcol = SUM(blk_size_vec) END FUNCTION FUNCTION new_dbcsr_tas_blk_size_repl(blk_size_vec, n_repl) INTEGER, DIMENSION(:), INTENT(IN) :: blk_size_vec INTEGER, INTENT(IN) :: n_repl TYPE(dbcsr_tas_blk_size_repl) :: new_dbcsr_tas_blk_size_repl new_dbcsr_tas_blk_size_repl%nmrowcol_local = SIZE(blk_size_vec) ALLOCATE (new_dbcsr_tas_blk_size_repl%blk_size_vec(new_dbcsr_tas_blk_size_repl%nmrowcol_local)) new_dbcsr_tas_blk_size_repl%blk_size_vec(:) = blk_size_vec(:) new_dbcsr_tas_blk_size_repl%nmrowcol = new_dbcsr_tas_blk_size_repl%nmrowcol_local*n_repl new_dbcsr_tas_blk_size_repl%nfullrowcol = SUM(blk_size_vec)*n_repl END FUNCTION FUNCTION new_dbcsr_tas_blk_size_one(nrowcol) INTEGER(KIND=int_8), INTENT(IN) :: nrowcol TYPE(dbcsr_tas_blk_size_one) :: new_dbcsr_tas_blk_size_one new_dbcsr_tas_blk_size_one%nmrowcol = nrowcol new_dbcsr_tas_blk_size_one%nfullrowcol = nrowcol END FUNCTION FUNCTION arb_dist(t, rowcol) CLASS(dbcsr_tas_dist_arb), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: arb_dist arb_dist = t%dist_vec(rowcol) END FUNCTION FUNCTION repl_dist(t, rowcol) CLASS(dbcsr_tas_dist_repl), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: repl_dist INTEGER :: rowcol_local INTEGER :: igroup igroup = INT((rowcol - 1_int_8)/t%nmrowcol_local) rowcol_local = INT(MOD(rowcol - 1_int_8, INT(t%nmrowcol_local, KIND=int_8))) + 1 repl_dist = t%dist_vec(rowcol_local) + igroup*t%dist_size END FUNCTION FUNCTION repl_rowcols(t, dist) CLASS(dbcsr_tas_dist_repl), INTENT(IN) :: t INTEGER, INTENT(IN) :: dist INTEGER :: nrowcols INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: repl_rowcols, rowcols_tmp INTEGER :: igroup INTEGER :: rowcol, count LOGICAL :: cond igroup = dist/t%dist_size nrowcols = t%nmrowcol_local count = 0 ALLOCATE (rowcols_tmp(nrowcols)) rowcols_tmp(:) = 0 DO rowcol = 1, nrowcols cond = t%dist_vec(rowcol) + igroup*t%dist_size == dist IF (cond) THEN count = count + 1 rowcols_tmp(count) = rowcol END IF END DO ALLOCATE (repl_rowcols(count)) repl_rowcols(:) = rowcols_tmp(1:count) + igroup*t%nmrowcol_local END FUNCTION FUNCTION arb_rowcols(t, dist) CLASS(dbcsr_tas_dist_arb), INTENT(IN) :: t INTEGER, INTENT(IN) :: dist INTEGER(KIND=int_8) :: rowcol, nrowcols INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: arb_rowcols, rowcols_tmp INTEGER :: count nrowcols = t%nmrowcol count = 0 ALLOCATE (rowcols_tmp(nrowcols)) rowcols_tmp(:) = 0 DO rowcol = 1, nrowcols IF (t%dist_vec(rowcol) == dist) THEN count = count + 1 rowcols_tmp(count) = rowcol END IF END DO ALLOCATE (arb_rowcols(count)) arb_rowcols(:) = rowcols_tmp(1:count) END FUNCTION FUNCTION new_dbcsr_tas_dist_cyclic(split_size, nprowcol, nmrowcol) INTEGER, INTENT(IN) :: split_size, nprowcol INTEGER(KIND=int_8), INTENT(IN) :: nmrowcol TYPE(dbcsr_tas_dist_cyclic) :: new_dbcsr_tas_dist_cyclic new_dbcsr_tas_dist_cyclic%split_size = split_size new_dbcsr_tas_dist_cyclic%nprowcol = nprowcol new_dbcsr_tas_dist_cyclic%nmrowcol = nmrowcol END FUNCTION FUNCTION new_dbcsr_tas_dist_arb(dist_vec, nprowcol, nmrowcol) INTEGER, DIMENSION(:), INTENT(IN) :: dist_vec INTEGER, INTENT(IN) :: nprowcol INTEGER(KIND=int_8), INTENT(IN) :: nmrowcol TYPE(dbcsr_tas_dist_arb) :: new_dbcsr_tas_dist_arb ALLOCATE (new_dbcsr_tas_dist_arb%dist_vec(nmrowcol)) new_dbcsr_tas_dist_arb%dist_vec(:) = dist_vec(:) new_dbcsr_tas_dist_arb%nprowcol = nprowcol new_dbcsr_tas_dist_arb%nmrowcol = nmrowcol END FUNCTION FUNCTION dbcsr_tas_dist_arb_default(nprowcol, nmrowcol, block_sizes) !! Distribution that is more or less cyclic (round robin) and load balanced with different !! weights for each element. !! This is used for creating adhoc distributions whenever matrices are mapped to new grids. !! Only for small dimensions since distribution is created as an array INTEGER :: nprowcol INTEGER(KIND=int_8), INTENT(IN) :: nmrowcol CLASS(dbcsr_tas_rowcol_data), INTENT(IN) :: block_sizes TYPE(dbcsr_tas_dist_arb) :: dbcsr_tas_dist_arb_default INTEGER, DIMENSION(nmrowcol) :: dist_vec, bsize_vec INTEGER(KIND=int_8) :: ind DO ind = 1, nmrowcol bsize_vec(ind) = block_sizes%data(ind) END DO CALL dbcsr_tas_default_distvec(INT(nmrowcol), nprowcol, bsize_vec, dist_vec) dbcsr_tas_dist_arb_default = dbcsr_tas_dist_arb(dist_vec, nprowcol, nmrowcol) END FUNCTION SUBROUTINE dbcsr_tas_default_distvec(nblk, nproc, blk_size, dist) !! get a load-balanced and randomized distribution along one tensor dimension INTEGER, INTENT(IN) :: nblk !! number of blocks (along one tensor dimension) INTEGER, INTENT(IN) :: nproc !! number of processes (along one process grid dimension) INTEGER, DIMENSION(nblk), INTENT(IN) :: blk_size !! block sizes INTEGER, DIMENSION(nblk), INTENT(OUT) :: dist !! distribution CALL distribute_lpt_random(nblk, nproc, blk_size, dist) END SUBROUTINE SUBROUTINE distribute_lpt_random(nel, nbin, weights, dist) !! distribute `nel` elements with weights `weights` over `nbin` bins. !! load balanced distribution is obtained by using LPT algorithm together with randomization over equivalent bins !! (i.e. randomization over all bins with the smallest accumulated weight) INTEGER, INTENT(IN) :: nel, nbin INTEGER, DIMENSION(nel), INTENT(IN) :: weights INTEGER, DIMENSION(nel), INTENT(OUT) :: dist INTEGER :: i, i_select, ibin, iel, min_occup, & n_avail INTEGER, ALLOCATABLE, DIMENSION(:) :: bins_avail INTEGER, DIMENSION(4) :: iseed INTEGER, DIMENSION(nel) :: sort_index, weights_s INTEGER, DIMENSION(nbin) :: occup LOGICAL, DIMENSION(nbin) :: bin_mask REAL(dp) :: rand INTEGER, PARAMETER :: n_idle = 1000 ! initialize seed based on input arguments such that random numbers are deterministic across all processes iseed(1) = nel; iseed(2) = nbin; iseed(3) = MAXVAL(weights); iseed(4) = MINVAL(weights) iseed(4) = iseed(4)*2 + 1 ! odd iseed(:) = MODULO(iseed(:), 2**12) DO i = 1, n_idle CALL dlarnv(1, iseed, 1, rand) END DO occup(:) = 0 weights_s = weights CALL sort(weights_s, nel, sort_index) occup(:) = 0 DO iel = nel, 1, -1 min_occup = MINVAL(occup, 1) ! available bins with min. occupancy bin_mask = occup == min_occup n_avail = COUNT(bin_mask) ALLOCATE (bins_avail(n_avail)) bins_avail(:) = PACK((/(i, i=1, nbin)/), MASK=bin_mask) CALL dlarnv(1, iseed, 1, rand) i_select = FLOOR(rand*n_avail) + 1 ibin = bins_avail(i_select) DEALLOCATE (bins_avail) dist(sort_index(iel)) = ibin - 1 occup(ibin) = occup(ibin) + weights_s(iel) END DO END SUBROUTINE FUNCTION new_dbcsr_tas_dist_repl(dist_vec, nprowcol, nmrowcol, n_repl, dist_size) INTEGER, DIMENSION(:), INTENT(IN) :: dist_vec INTEGER, INTENT(IN) :: nprowcol, nmrowcol, n_repl, dist_size TYPE(dbcsr_tas_dist_repl) :: new_dbcsr_tas_dist_repl new_dbcsr_tas_dist_repl%n_repl = n_repl new_dbcsr_tas_dist_repl%dist_size = dist_size ALLOCATE (new_dbcsr_tas_dist_repl%dist_vec(nmrowcol)) new_dbcsr_tas_dist_repl%dist_vec(:) = MOD(dist_vec(:), dist_size) new_dbcsr_tas_dist_repl%nprowcol = nprowcol new_dbcsr_tas_dist_repl%nmrowcol_local = nmrowcol new_dbcsr_tas_dist_repl%nmrowcol = nmrowcol*n_repl END FUNCTION FUNCTION cyclic_dist(t, rowcol) CLASS(dbcsr_tas_dist_cyclic), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: cyclic_dist cyclic_dist = INT(MOD((rowcol - 1)/INT(t%split_size, KIND=int_8), INT(t%nprowcol, KIND=int_8))) END FUNCTION FUNCTION cyclic_rowcols(t, dist) CLASS(dbcsr_tas_dist_cyclic), INTENT(IN) :: t INTEGER, INTENT(IN) :: dist INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: cyclic_rowcols INTEGER :: count, nsplit, isplit, irowcol, max_size INTEGER(KIND=int_8) :: rowcol INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: rowcols_tmp nsplit = INT((t%nmrowcol - 1)/INT(t%split_size, KIND=int_8) + 1_int_8) max_size = nsplit*t%split_size ALLOCATE (rowcols_tmp(max_size)) rowcols_tmp(:) = 0 count = 0 loop: DO isplit = 1, nsplit DO irowcol = 1, t%split_size rowcol = INT((dist + (isplit - 1)*t%nprowcol), KIND=int_8)*INT(t%split_size, KIND=int_8) + & INT(irowcol, KIND=int_8) IF (rowcol > t%nmrowcol) THEN EXIT loop ELSE count = count + 1 rowcols_tmp(count) = rowcol END IF END DO END DO loop ALLOCATE (cyclic_rowcols(count)) cyclic_rowcols(:) = rowcols_tmp(1:count) END FUNCTION END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_io.F000066400000000000000000000267521472627742600167730ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_io !! tall-and-skinny matrices: Input / Output USE dbcsr_tas_types, ONLY: & dbcsr_tas_type, dbcsr_tas_split_info USE dbcsr_tas_global, ONLY: & dbcsr_tas_rowcol_data, dbcsr_tas_distribution USE dbcsr_kinds, ONLY: & int_8, real_8, default_string_length USE dbcsr_tas_base, ONLY: & dbcsr_tas_get_info, dbcsr_tas_get_num_blocks, dbcsr_tas_get_num_blocks_total, dbcsr_tas_get_nze_total, & dbcsr_tas_get_nze, dbcsr_tas_nblkrows_total, dbcsr_tas_nblkcols_total, dbcsr_tas_info USE dbcsr_tas_split, ONLY: & dbcsr_tas_get_split_info, rowsplit, colsplit USE dbcsr_mpiwrap, ONLY: & mp_environ, mp_sum, mp_max, mp_comm_type USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_row_dist, dbcsr_distribution_col_dist IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_io' PUBLIC :: & dbcsr_tas_write_dist, & dbcsr_tas_write_matrix_info, & dbcsr_tas_write_split_info, & prep_output_unit CONTAINS SUBROUTINE dbcsr_tas_write_matrix_info(matrix, unit_nr, full_info) !! Write basic infos of tall-and-skinny matrix: block dimensions, full dimensions, process grid dimensions TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: unit_nr LOGICAL, OPTIONAL, INTENT(IN) :: full_info !! Whether to print distribution and block size vectors INTEGER(KIND=int_8) :: nblkrows_total, nblkcols_total, nfullrows_total, & nfullcols_total INTEGER :: nprow, npcol, unit_nr_prv CLASS(dbcsr_tas_distribution), ALLOCATABLE :: proc_row_dist, proc_col_dist CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE :: row_blk_size, col_blk_size INTEGER(KIND=int_8) :: iblk CHARACTER(default_string_length) :: name unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv == 0) RETURN CALL dbcsr_tas_get_info(matrix, nblkrows_total=nblkrows_total, nblkcols_total=nblkcols_total, & nfullrows_total=nfullrows_total, nfullcols_total=nfullcols_total, & nprow=nprow, npcol=npcol, proc_row_dist=proc_row_dist, proc_col_dist=proc_col_dist, & row_blk_size=row_blk_size, col_blk_size=col_blk_size, name=name) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "GLOBAL INFO OF "//TRIM(name) WRITE (unit_nr_prv, "(T4,A,1X)", advance="no") "block dimensions:" WRITE (unit_nr_prv, "(I12,I12)", advance="no") nblkrows_total, nblkcols_total WRITE (unit_nr_prv, "(/T4,A,1X)", advance="no") "full dimensions:" WRITE (unit_nr_prv, "(I14,I14)", advance="no") nfullrows_total, nfullcols_total WRITE (unit_nr_prv, "(/T4,A,1X)", advance="no") "process grid dimensions:" WRITE (unit_nr_prv, "(I10,I10)", advance="no") nprow, npcol IF (PRESENT(full_info)) THEN IF (full_info) THEN WRITE (unit_nr_prv, '(/T4,A)', advance='no') "Block sizes:" WRITE (unit_nr_prv, '(/T8,A)', advance='no') 'Row:' DO iblk = 1, row_blk_size%nmrowcol WRITE (unit_nr_prv, '(I4,1X)', advance='no') row_blk_size%data(iblk) END DO WRITE (unit_nr_prv, '(/T8,A)', advance='no') 'Column:' DO iblk = 1, col_blk_size%nmrowcol WRITE (unit_nr_prv, '(I4,1X)', advance='no') col_blk_size%data(iblk) END DO WRITE (unit_nr_prv, '(/T4,A)', advance='no') "Block distribution:" WRITE (unit_nr_prv, '(/T8,A)', advance='no') 'Row:' DO iblk = 1, proc_row_dist%nmrowcol WRITE (unit_nr_prv, '(I4,1X)', advance='no') proc_row_dist%dist(iblk) END DO WRITE (unit_nr_prv, '(/T8,A)', advance='no') 'Column:' DO iblk = 1, proc_col_dist%nmrowcol WRITE (unit_nr_prv, '(I4,1X)', advance='no') proc_col_dist%dist(iblk) END DO END IF END IF WRITE (unit_nr_prv, *) END IF END SUBROUTINE SUBROUTINE dbcsr_tas_write_dist(matrix, unit_nr, full_info) !! Write info on tall-and-skinny matrix distribution & load balance TYPE(dbcsr_tas_type), INTENT(IN) :: matrix INTEGER, INTENT(IN) :: unit_nr LOGICAL, INTENT(IN), OPTIONAL :: full_info !! Whether to print subgroup DBCSR distribution CHARACTER(default_string_length) :: name INTEGER :: ngroup, igroup, nproc, iproc, & nblock_p_max, nelement_p_max, & nblock, nelement INTEGER(KIND=int_8), DIMENSION(2) :: tmp_i8 INTEGER, DIMENSION(2) :: tmp INTEGER(KIND=int_8) :: nblock_tot, nblock_p_sum, nelement_p_sum, nelement_s_max, & nblock_s, nelement_s, nblock_s_max REAL(KIND=real_8) :: occupation INTEGER, DIMENSION(:), POINTER :: rowdist, coldist INTEGER :: split_rowcol, icol, irow, unit_nr_prv TYPE(mp_comm_type) :: mp_comm, mp_comm_group unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv == 0) RETURN CALL dbcsr_tas_get_split_info(matrix%dist%info, mp_comm, ngroup, igroup, mp_comm_group, split_rowcol) CALL dbcsr_tas_get_info(matrix, name=name) CALL mp_environ(nproc, iproc, mp_comm) nblock = dbcsr_tas_get_num_blocks(matrix) nelement = dbcsr_tas_get_nze(matrix) nblock_p_sum = dbcsr_tas_get_num_blocks_total(matrix) nelement_p_sum = dbcsr_tas_get_nze_total(matrix) tmp = (/nblock, nelement/) CALL mp_max(tmp, mp_comm) nblock_p_max = tmp(1); nelement_p_max = tmp(2) nblock_s = nblock nelement_s = nelement CALL mp_sum(nblock_s, mp_comm_group) CALL mp_sum(nelement_s, mp_comm_group) tmp_i8 = (/nblock_s, nelement_s/) CALL mp_max(tmp_i8, mp_comm) nblock_s_max = tmp_i8(1); nelement_s_max = tmp_i8(2) nblock_tot = dbcsr_tas_nblkrows_total(matrix)*dbcsr_tas_nblkcols_total(matrix) occupation = -1.0_real_8 IF (nblock_tot .NE. 0) occupation = 100.0_real_8*REAL(nblock_p_sum, real_8)/REAL(nblock_tot, real_8) rowdist => dbcsr_distribution_row_dist(matrix%matrix%dist) coldist => dbcsr_distribution_col_dist(matrix%matrix%dist) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "DISTRIBUTION OF "//TRIM(name) WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Number of non-zero blocks:", nblock_p_sum WRITE (unit_nr_prv, "(T15,A,T75,F6.2)") "Percentage of non-zero blocks:", occupation WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of blocks per group:", (nblock_p_sum + ngroup - 1)/ngroup WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of blocks per group:", nblock_s_max WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of matrix elements per group:", (nelement_p_sum + ngroup - 1)/ngroup WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of matrix elements per group:", nelement_s_max WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of blocks per CPU:", (nblock_p_sum + nproc - 1)/nproc WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of blocks per CPU:", nblock_p_max WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of matrix elements per CPU:", (nelement_p_sum + nproc - 1)/nproc WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of matrix elements per CPU:", nelement_p_max IF (PRESENT(full_info)) THEN IF (full_info) THEN WRITE (unit_nr_prv, "(T15,A)") "Row distribution on subgroup:" WRITE (unit_nr_prv, '(T15)', advance='no') DO irow = 1, SIZE(rowdist) WRITE (unit_nr_prv, '(I3, 1X)', advance='no') rowdist(irow) END DO WRITE (unit_nr_prv, "(/T15,A)") "Column distribution on subgroup:" WRITE (unit_nr_prv, '(T15)', advance='no') DO icol = 1, SIZE(coldist) WRITE (unit_nr_prv, '(I3, 1X)', advance='no') coldist(icol) END DO WRITE (unit_nr_prv, *) END IF END IF END IF END SUBROUTINE SUBROUTINE dbcsr_tas_write_split_info(info, unit_nr, name) !! Print info on how matrix is split TYPE(dbcsr_tas_split_info), INTENT(IN) :: info INTEGER, INTENT(IN) :: unit_nr CHARACTER(len=*), INTENT(IN), OPTIONAL :: name INTEGER :: groupsize, igroup, & mynode, nsplit, & numnodes, split_rowcol, unit_nr_prv INTEGER, DIMENSION(2) :: coord, dims, groupcoord, groupdims, & pgrid_offset CHARACTER(len=:), ALLOCATABLE :: name_prv TYPE(mp_comm_type) :: mp_comm, mp_comm_group unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv == 0) RETURN IF (PRESENT(name)) THEN ALLOCATE (name_prv, SOURCE=TRIM(name)) ELSE ALLOCATE (name_prv, SOURCE="") END IF CALL dbcsr_tas_get_split_info(info, mp_comm, nsplit, igroup, mp_comm_group, split_rowcol, pgrid_offset) CALL mp_environ(numnodes, mynode, mp_comm) CALL mp_environ(numnodes, dims, coord, mp_comm) CALL mp_environ(groupsize, groupdims, groupcoord, mp_comm_group) IF (unit_nr_prv > 0) THEN SELECT CASE (split_rowcol) CASE (rowsplit) WRITE (unit_nr_prv, "(T4,A,I4,1X,A,I4)") name_prv//"splitting rows by factor", nsplit CASE (colsplit) WRITE (unit_nr_prv, "(T4,A,I4,1X,A,I4)") name_prv//"splitting columns by factor", nsplit END SELECT WRITE (unit_nr_prv, "(T4,A,I4,A1,I4)") name_prv//"global grid sizes:", dims(1), "x", dims(2) END IF IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T4,A,I4,A1,I4)") & name_prv//"grid sizes on subgroups:", & groupdims(1), "x", groupdims(2) END IF END SUBROUTINE FUNCTION prep_output_unit(unit_nr) RESULT(unit_nr_out) INTEGER, INTENT(IN), OPTIONAL :: unit_nr INTEGER :: unit_nr_out IF (PRESENT(unit_nr)) THEN unit_nr_out = unit_nr ELSE unit_nr_out = 0 END IF END FUNCTION END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_mm.F000066400000000000000000002207771472627742600170000ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_mm !! Matrix multiplication for tall-and-skinny matrices. This uses the k-split (non-recursive) CARMA !! algorithm that is communication-optimal as long as the two smaller dimensions have !! the same size. !! Submatrices are obtained by splitting a dimension of the process grid. Multiplication of !! submatrices uses DBCSR Cannon algorithm. Due to unknown sparsity pattern of result matrix, parameters !! (group sizes and process grid dimensions) can not be derived from matrix dimensions and need to be !! set manually. #:include "dbcsr_tas.fypp" USE dbcsr_data_methods, ONLY: & dbcsr_scalar_zero, dbcsr_scalar, dbcsr_scalar_multiply USE dbcsr_data_types, ONLY: & dbcsr_scalar_type, dbcsr_type_real_8, dbcsr_type_real_4, dbcsr_type_complex_8, dbcsr_type_complex_4 USE dbcsr_multiply_api, ONLY: dbcsr_multiply USE dbcsr_tas_base, ONLY: & dbcsr_tas_create, dbcsr_tas_destroy, dbcsr_tas_distribution_destroy, dbcsr_tas_distribution_new, & dbcsr_tas_get_data_type, dbcsr_tas_info, dbcsr_tas_nblkcols_total, & dbcsr_tas_nblkrows_total, dbcsr_tas_filter, dbcsr_tas_get_info, dbcsr_tas_iterator_blocks_left, & dbcsr_tas_get_nze_total, dbcsr_tas_reserve_blocks, dbcsr_tas_iterator_start, dbcsr_tas_iterator_next_block, & dbcsr_tas_iterator_stop, dbcsr_tas_copy, dbcsr_tas_get_block_p, dbcsr_tas_clear, dbcsr_tas_get_num_blocks, & dbcsr_tas_nfullrows_total, dbcsr_tas_nfullcols_total USE dbcsr_tas_types, ONLY: & dbcsr_tas_distribution_type, dbcsr_tas_split_info, dbcsr_tas_type, dbcsr_tas_iterator USE dbcsr_tas_global, ONLY: & dbcsr_tas_dist_cyclic, dbcsr_tas_dist_arb, dbcsr_tas_distribution, dbcsr_tas_dist_arb_default, & dbcsr_tas_rowcol_data, dbcsr_tas_blk_size_one, dbcsr_tas_default_distvec USE dbcsr_tas_reshape_ops, ONLY: & dbcsr_tas_merge, dbcsr_tas_replicate, dbcsr_tas_reshape USE dbcsr_tas_split, ONLY: & rowsplit, colsplit, dbcsr_tas_get_split_info, dbcsr_tas_create_split, dbcsr_tas_mp_comm, & dbcsr_tas_release_info, accept_pgrid_dims, dbcsr_tas_info_hold, default_nsplit_accept_ratio USE dbcsr_tas_util, ONLY: & swap, invert_transpose_flag, array_eq, dbcsr_mp_environ USE dbcsr_types, ONLY: & dbcsr_no_transpose, dbcsr_transpose, dbcsr_type, dbcsr_distribution_obj, dbcsr_mp_obj, & dbcsr_type_no_symmetry USE dbcsr_kinds, ONLY: & int_8, real_8, real_4, default_string_length USE dbcsr_mpiwrap, ONLY: & mp_environ, mp_sum, mp_comm_free, mp_cart_create, mp_max, mp_sync, mp_comm_type USE dbcsr_operations, ONLY: & dbcsr_scale, dbcsr_get_info, dbcsr_copy, dbcsr_clear, dbcsr_add, dbcsr_zero USE dbcsr_tas_io, ONLY: & dbcsr_tas_write_dist, dbcsr_tas_write_matrix_info, dbcsr_tas_write_split_info, prep_output_unit USE dbcsr_work_operations, ONLY: dbcsr_create, dbcsr_finalize USE dbcsr_transformations, ONLY: dbcsr_redistribute USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new USE dbcsr_methods, ONLY: & dbcsr_mp_release, dbcsr_release, dbcsr_distribution_release, dbcsr_get_nze, dbcsr_nfullrows_total, dbcsr_nfullcols_total USE dbcsr_config, ONLY: dbcsr_cfg #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_mm' PUBLIC :: & dbcsr_tas_multiply, & dbcsr_tas_batched_mm_init, & dbcsr_tas_batched_mm_finalize, & dbcsr_tas_result_index, & dbcsr_tas_set_batched_state, & dbcsr_tas_batched_mm_complete CONTAINS RECURSIVE SUBROUTINE dbcsr_tas_multiply(transa, transb, transc, alpha, matrix_a, matrix_b, beta, matrix_c, & optimize_dist, split_opt, filter_eps, flop, move_data_a, & move_data_b, retain_sparsity, simple_split, result_index, unit_nr, log_verbose) !! tall-and-skinny matrix-matrix multiplication. Undocumented dummy arguments are identical to !! arguments of dbcsr_multiply (see dbcsr_mm, dbcsr_multiply_generic). CHARACTER(LEN=1), INTENT(IN) :: transa, transb, transc TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha, beta TYPE(dbcsr_tas_type), TARGET, & INTENT(INOUT) :: matrix_a, matrix_b, matrix_c LOGICAL, INTENT(IN), OPTIONAL :: optimize_dist !! Whether distribution should be optimized internally. In the current implementation this guarantees optimal parameters !! only for dense matrices. TYPE(dbcsr_tas_split_info), INTENT(OUT), & OPTIONAL :: split_opt !! optionally return split info containing optimal grid and split parameters. This can be used to choose optimal process !! grids for subsequent matrix multiplications with matrices of similar shape and sparsity. REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop LOGICAL, INTENT(IN), OPTIONAL :: move_data_a, move_data_b, simple_split, retain_sparsity !! memory optimization: move data to matrix_c such that matrix_a is empty on return !! memory optimization: move data to matrix_c such that matrix_b is empty on return !! for internal use only INTEGER(int_8), DIMENSION(:, :), ALLOCATABLE, INTENT(OUT), OPTIONAL :: result_index INTEGER, OPTIONAL, INTENT(IN) :: unit_nr !! unit number for logging output LOGICAL, OPTIONAL, INTENT(IN) :: log_verbose !! only for testing: verbose output TYPE(dbcsr_tas_type), POINTER :: matrix_b_rs, matrix_a_rs, matrix_c_rs, & matrix_c_rep, matrix_b_rep, matrix_a_rep REAL(KIND=real_8) :: filter_eps_prv INTEGER(KIND=int_8), DIMENSION(2) :: dims_a, dims_b, dims_c INTEGER, DIMENSION(2) :: pdims, pcoord, pcoord_sub, pdims_sub INTEGER(KIND=int_8), DIMENSION(3) :: dims INTEGER :: max_mm_dim, data_type, handle, handle2, handle3, handle4, & unit_nr_prv, nsplit, nsplit_opt, numproc, numproc_sub, iproc, & split_rc, split_a, split_b, split_c, & batched_repl, max_mm_dim_batched, nsplit_batched CHARACTER(LEN=1) :: tr_case, transa_prv, transb_prv, transc_prv TYPE(dbcsr_scalar_type) :: zero LOGICAL :: new_a, new_b, new_c, simple_split_prv, opt_pgrid, & move_a, move_b, do_batched, & nodata_3 TYPE(dbcsr_tas_split_info) :: info, info_a, info_b, info_c CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_multiply' INTEGER(KIND=int_8) :: nze_a, nze_b, nze_c, nze_c_sum TYPE(dbcsr_type) :: matrix_a_mm, matrix_b_mm, matrix_c_mm TYPE(mp_comm_type) :: mp_comm, comm_tmp, mp_comm_group, mp_comm_mm, mp_comm_opt CALL timeset(routineN, handle) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timeset("dbcsr_tas_total", handle2) NULLIFY (matrix_b_rs, matrix_a_rs, matrix_c_rs) unit_nr_prv = prep_output_unit(unit_nr) IF (PRESENT(simple_split)) THEN simple_split_prv = simple_split ELSE simple_split_prv = .FALSE. info_a = dbcsr_tas_info(matrix_a); info_b = dbcsr_tas_info(matrix_b); info_c = dbcsr_tas_info(matrix_c) IF (info_a%strict_split(1) .OR. info_b%strict_split(1) .OR. info_c%strict_split(1)) simple_split_prv = .TRUE. END IF nodata_3 = .TRUE. IF (PRESENT(retain_sparsity)) THEN IF (retain_sparsity) nodata_3 = .FALSE. END IF ! get prestored info for multiplication strategy in case of batched mm batched_repl = 0 do_batched = .FALSE. IF (matrix_a%do_batched > 0) THEN do_batched = .TRUE. IF (matrix_a%do_batched == 3) THEN DBCSR_ASSERT(batched_repl == 0) batched_repl = 1 CALL dbcsr_tas_get_split_info( & dbcsr_tas_info(matrix_a%mm_storage%store_batched_repl), & nsplit=nsplit_batched) DBCSR_ASSERT(nsplit_batched > 0) max_mm_dim_batched = 3 END IF END IF IF (matrix_b%do_batched > 0) THEN do_batched = .TRUE. IF (matrix_b%do_batched == 3) THEN DBCSR_ASSERT(batched_repl == 0) batched_repl = 2 CALL dbcsr_tas_get_split_info( & dbcsr_tas_info(matrix_b%mm_storage%store_batched_repl), & nsplit=nsplit_batched) DBCSR_ASSERT(nsplit_batched > 0) max_mm_dim_batched = 1 END IF END IF IF (matrix_c%do_batched > 0) THEN do_batched = .TRUE. IF (matrix_c%do_batched == 3) THEN DBCSR_ASSERT(batched_repl == 0) batched_repl = 3 CALL dbcsr_tas_get_split_info( & dbcsr_tas_info(matrix_c%mm_storage%store_batched_repl), & nsplit=nsplit_batched) DBCSR_ASSERT(nsplit_batched > 0) max_mm_dim_batched = 2 END IF END IF move_a = .FALSE. move_b = .FALSE. IF (PRESENT(move_data_a)) move_a = move_data_a IF (PRESENT(move_data_b)) move_b = move_data_b IF (.NOT. dbcsr_tas_get_data_type(matrix_a) .EQ. dbcsr_tas_get_data_type(matrix_b)) THEN DBCSR_ABORT("matrices must have same datatype") END IF data_type = dbcsr_tas_get_data_type(matrix_a) transa_prv = transa; transb_prv = transb; transc_prv = transc dims_a = [dbcsr_tas_nblkrows_total(matrix_a), dbcsr_tas_nblkcols_total(matrix_a)] dims_b = [dbcsr_tas_nblkrows_total(matrix_b), dbcsr_tas_nblkcols_total(matrix_b)] dims_c = [dbcsr_tas_nblkrows_total(matrix_c), dbcsr_tas_nblkcols_total(matrix_c)] IF (unit_nr_prv .GT. 0) THEN WRITE (unit_nr_prv, '(A)') repeat("-", 80) WRITE (unit_nr_prv, '(A,1X,A,1X,A,1X,A,1X,A,1X,A)') "DBCSR TAS MATRIX MULTIPLICATION:", & TRIM(matrix_a%matrix%name), 'x', TRIM(matrix_b%matrix%name), '=', TRIM(matrix_c%matrix%name) WRITE (unit_nr_prv, '(A)') repeat("-", 80) END IF IF (do_batched) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "BATCHED PROCESSING OF MATMUL" IF (batched_repl > 0) THEN WRITE (unit_nr_prv, "(T4,A,T80,I1)") "reusing replicated matrix:", batched_repl END IF END IF END IF IF (transa_prv .EQ. dbcsr_transpose) THEN CALL swap(dims_a) END IF IF (transb_prv .EQ. dbcsr_transpose) THEN CALL swap(dims_b) END IF dims_c = [dims_a(1), dims_b(2)] IF (.NOT. (dims_a(2) .EQ. dims_b(1))) THEN DBCSR_ABORT("inconsistent matrix dimensions") END IF dims(:) = [dims_a(1), dims_a(2), dims_b(2)] tr_case = '' IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A, 1X, I12, 1X, I12, 1X, I12)") "mm dims:", dims(1), dims(2), dims(3) END IF CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix_a), mp_comm=mp_comm) CALL mp_environ(numproc, iproc, mp_comm) ! derive optimal matrix layout and split factor from occupancies nze_a = dbcsr_tas_get_nze_total(matrix_a) nze_b = dbcsr_tas_get_nze_total(matrix_b) IF (.NOT. simple_split_prv) THEN CALL dbcsr_tas_result_index(transa, transb, transc, matrix_a, matrix_b, matrix_c, filter_eps, & blk_ind=result_index, nze=nze_c, retain_sparsity=retain_sparsity) IF (PRESENT(result_index)) THEN CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timestop(handle2) CALL timestop(handle) RETURN END IF max_mm_dim = MAXLOC(dims, 1) nsplit = split_factor_estimate(max_mm_dim, nze_a, nze_b, nze_c, numproc) nsplit_opt = nsplit IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "MM PARAMETERS" WRITE (unit_nr_prv, "(T4,A,T68,I13)") "Est. number of matrix elements per CPU of result matrix:", & (nze_c + numproc - 1)/numproc WRITE (unit_nr_prv, "(T4,A,T68,I13)") "Est. optimal split factor:", nsplit END IF ELSEIF (batched_repl > 0) THEN nsplit = nsplit_batched nsplit_opt = nsplit max_mm_dim = max_mm_dim_batched IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "MM PARAMETERS" WRITE (unit_nr_prv, "(T4,A,T68,I13)") "Est. optimal split factor:", nsplit END IF ELSE nsplit = 0 max_mm_dim = MAXLOC(dims, 1) END IF ! reshape matrices to the optimal layout and split factor split_a = rowsplit; split_b = rowsplit; split_c = rowsplit SELECT CASE (max_mm_dim) CASE (1) split_a = rowsplit; split_c = rowsplit CALL reshape_mm_compatible(matrix_a, matrix_c, matrix_a_rs, matrix_c_rs, & new_a, new_c, transa_prv, transc_prv, optimize_dist=optimize_dist, & nsplit=nsplit, & opt_nsplit=batched_repl == 0, & split_rc_1=split_a, split_rc_2=split_c, & nodata2=nodata_3, comm_new=comm_tmp, & move_data_1=move_a, unit_nr=unit_nr_prv) info = dbcsr_tas_info(matrix_a_rs) CALL dbcsr_tas_get_split_info(info, split_rowcol=split_rc, mp_comm=mp_comm) new_b = .FALSE. IF (matrix_b%do_batched <= 2) THEN ALLOCATE (matrix_b_rs) CALL reshape_mm_small(mp_comm, matrix_b, matrix_b_rs, transb_prv == dbcsr_transpose, transb_prv, move_data=move_b) new_b = .TRUE. END IF tr_case = transa_prv IF (unit_nr_prv > 0) THEN IF (tr_case == 'N') THEN WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "| x + = |" ELSE WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "--T x + = --T" END IF END IF CASE (2) split_a = colsplit; split_b = rowsplit CALL reshape_mm_compatible(matrix_a, matrix_b, matrix_a_rs, matrix_b_rs, new_a, new_b, transa_prv, transb_prv, & optimize_dist=optimize_dist, & nsplit=nsplit, & opt_nsplit=batched_repl == 0, & split_rc_1=split_a, split_rc_2=split_b, & comm_new=comm_tmp, & move_data_1=move_a, move_data_2=move_b, unit_nr=unit_nr_prv) info = dbcsr_tas_info(matrix_a_rs) CALL dbcsr_tas_get_split_info(info, split_rowcol=split_rc, mp_comm=mp_comm) IF (matrix_c%do_batched == 1) THEN matrix_c%mm_storage%batched_beta = beta ELSEIF (matrix_c%do_batched > 1) THEN matrix_c%mm_storage%batched_beta = & dbcsr_scalar_multiply(matrix_c%mm_storage%batched_beta, beta) END IF IF (matrix_c%do_batched <= 2) THEN ALLOCATE (matrix_c_rs) CALL reshape_mm_small(mp_comm, matrix_c, matrix_c_rs, transc_prv == dbcsr_transpose, transc_prv, nodata=nodata_3) ! just leave sparsity structure for retain sparsity but no values IF (.NOT. nodata_3) CALL dbcsr_zero(matrix_c_rs%matrix) IF (matrix_c%do_batched >= 1) matrix_c%mm_storage%store_batched => matrix_c_rs ELSEIF (matrix_c%do_batched == 3) THEN matrix_c_rs => matrix_c%mm_storage%store_batched END IF new_c = matrix_c%do_batched == 0 tr_case = transa_prv IF (unit_nr_prv > 0) THEN IF (tr_case == 'N') THEN WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "-- x --T = +" ELSE WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "|T x | = +" END IF END IF CASE (3) split_b = colsplit; split_c = colsplit CALL reshape_mm_compatible(matrix_b, matrix_c, matrix_b_rs, matrix_c_rs, new_b, new_c, transb_prv, & transc_prv, optimize_dist=optimize_dist, & nsplit=nsplit, & opt_nsplit=batched_repl == 0, & split_rc_1=split_b, split_rc_2=split_c, & nodata2=nodata_3, comm_new=comm_tmp, & move_data_1=move_b, unit_nr=unit_nr_prv) info = dbcsr_tas_info(matrix_b_rs) CALL dbcsr_tas_get_split_info(info, split_rowcol=split_rc, mp_comm=mp_comm) new_a = .FALSE. IF (matrix_a%do_batched <= 2) THEN ALLOCATE (matrix_a_rs) CALL reshape_mm_small(mp_comm, matrix_a, matrix_a_rs, transa_prv == dbcsr_transpose, transa_prv, move_data=move_a) new_a = .TRUE. END IF tr_case = transb_prv IF (unit_nr_prv > 0) THEN IF (tr_case == 'N') THEN WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "+ x -- = --" ELSE WRITE (unit_nr_prv, "(T2,A, 1X, A)") "mm case:", "+ x |T = |T" END IF END IF END SELECT CALL dbcsr_tas_get_split_info(info, nsplit=nsplit, mp_comm=mp_comm, mp_comm_group=mp_comm_group) CALL mp_environ(numproc, pdims, pcoord, mp_comm) CALL mp_environ(numproc_sub, pdims_sub, pcoord_sub, mp_comm_group) opt_pgrid = .NOT. accept_pgrid_dims(pdims_sub, relative=.TRUE.) IF (PRESENT(filter_eps)) THEN filter_eps_prv = filter_eps ELSE filter_eps_prv = 0.0_real_8 END IF IF (unit_nr_prv /= 0) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2, A)") "SPLIT / PARALLELIZATION INFO" END IF CALL dbcsr_tas_write_split_info(info, unit_nr_prv) IF (ASSOCIATED(matrix_a_rs)) CALL dbcsr_tas_write_matrix_info(matrix_a_rs, unit_nr_prv, full_info=log_verbose) IF (ASSOCIATED(matrix_b_rs)) CALL dbcsr_tas_write_matrix_info(matrix_b_rs, unit_nr_prv, full_info=log_verbose) IF (ASSOCIATED(matrix_c_rs)) CALL dbcsr_tas_write_matrix_info(matrix_c_rs, unit_nr_prv, full_info=log_verbose) IF (unit_nr_prv > 0) THEN IF (opt_pgrid) THEN WRITE (unit_nr_prv, "(T4, A, 1X, A)") "Change process grid:", "Yes" ELSE WRITE (unit_nr_prv, "(T4, A, 1X, A)") "Change process grid:", "No" END IF END IF END IF zero = dbcsr_scalar_zero(data_type) pdims = 0 CALL mp_cart_create(mp_comm_group, 2, pdims, pcoord, mp_comm_mm) ! Convert DBCSR submatrices to optimized process grids and multiply SELECT CASE (max_mm_dim) CASE (1) IF (matrix_b%do_batched <= 2) THEN ALLOCATE (matrix_b_rep) CALL dbcsr_tas_replicate(matrix_b_rs%matrix, dbcsr_tas_info(matrix_a_rs), matrix_b_rep, move_data=.TRUE.) IF (matrix_b%do_batched == 1 .or. matrix_b%do_batched == 2) THEN matrix_b%mm_storage%store_batched_repl => matrix_b_rep CALL dbcsr_tas_set_batched_state(matrix_b, state=3) END IF ELSEIF (matrix_b%do_batched == 3) THEN matrix_b_rep => matrix_b%mm_storage%store_batched_repl END IF IF (new_b) THEN CALL dbcsr_tas_destroy(matrix_b_rs) DEALLOCATE (matrix_b_rs) END IF IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_a_rs, unit_nr_prv) CALL dbcsr_tas_write_dist(matrix_b_rep, unit_nr_prv, full_info=log_verbose) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_a_rs%matrix, matrix_a_mm, optimize_pgrid=opt_pgrid, move_data=move_a) ! keep communicators alive even after releasing TAS matrices (communicator management does not work between DBCSR and TAS) info_a = dbcsr_tas_info(matrix_a_rs) CALL dbcsr_tas_info_hold(info_a) IF (new_a) THEN CALL dbcsr_tas_destroy(matrix_a_rs) DEALLOCATE (matrix_a_rs) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_b_rep%matrix, matrix_b_mm, optimize_pgrid=opt_pgrid, & move_data=matrix_b%do_batched == 0) info_b = dbcsr_tas_info(matrix_b_rep) CALL dbcsr_tas_info_hold(info_b) IF (matrix_b%do_batched == 0) THEN CALL dbcsr_tas_destroy(matrix_b_rep) DEALLOCATE (matrix_b_rep) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_c_rs%matrix, matrix_c_mm, nodata=nodata_3, optimize_pgrid=opt_pgrid) info_c = dbcsr_tas_info(matrix_c_rs) CALL dbcsr_tas_info_hold(info_c) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timeset("dbcsr_tas_dbcsr", handle4) SELECT CASE (tr_case) CASE (dbcsr_no_transpose) CALL timeset("dbcsr_tas_mm_1N", handle3) CALL dbcsr_multiply(transa=dbcsr_no_transpose, transb=dbcsr_no_transpose, alpha=alpha, & matrix_a=matrix_a_mm, matrix_b=matrix_b_mm, beta=beta, matrix_c=matrix_c_mm, & filter_eps=filter_eps_prv, retain_sparsity=retain_sparsity, flop=flop) CALL timestop(handle3) CASE (dbcsr_transpose) CALL timeset("dbcsr_tas_mm_1T", handle3) CALL dbcsr_multiply(transa=dbcsr_transpose, transb=dbcsr_no_transpose, alpha=alpha, & matrix_a=matrix_b_mm, matrix_b=matrix_a_mm, beta=beta, matrix_c=matrix_c_mm, & filter_eps=filter_eps_prv, retain_sparsity=retain_sparsity, flop=flop) CALL timestop(handle3) END SELECT CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timestop(handle4) CALL dbcsr_release(matrix_a_mm) CALL dbcsr_release(matrix_b_mm) nze_c = dbcsr_get_nze(matrix_c_mm) IF (.NOT. new_c) THEN CALL redistribute_and_sum(matrix_c_mm, matrix_c_rs%matrix, local_copy=.NOT. opt_pgrid, alpha=beta) ELSE CALL redistribute_and_sum(matrix_c_mm, matrix_c_rs%matrix, local_copy=.NOT. opt_pgrid) END IF CALL dbcsr_release(matrix_c_mm) IF (PRESENT(filter_eps)) CALL dbcsr_tas_filter(matrix_c_rs, filter_eps) IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_c_rs, unit_nr_prv) END IF CASE (2) IF (matrix_c%do_batched <= 1) THEN ALLOCATE (matrix_c_rep) CALL dbcsr_tas_replicate(matrix_c_rs%matrix, dbcsr_tas_info(matrix_a_rs), matrix_c_rep, nodata=nodata_3) IF (matrix_c%do_batched == 1) THEN matrix_c%mm_storage%store_batched_repl => matrix_c_rep CALL dbcsr_tas_set_batched_state(matrix_c, state=3) END IF ELSEIF (matrix_c%do_batched == 2) THEN ALLOCATE (matrix_c_rep) CALL dbcsr_tas_replicate(matrix_c_rs%matrix, dbcsr_tas_info(matrix_a_rs), matrix_c_rep, nodata=nodata_3) ! just leave sparsity structure for retain sparsity but no values IF (.not. nodata_3) CALL dbcsr_zero(matrix_c_rep%matrix) matrix_c%mm_storage%store_batched_repl => matrix_c_rep CALL dbcsr_tas_set_batched_state(matrix_c, state=3) ELSEIF (matrix_c%do_batched == 3) THEN matrix_c_rep => matrix_c%mm_storage%store_batched_repl END IF IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_a_rs, unit_nr_prv) CALL dbcsr_tas_write_dist(matrix_b_rs, unit_nr_prv) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_a_rs%matrix, matrix_a_mm, optimize_pgrid=opt_pgrid, move_data=move_a) ! keep communicators alive even after releasing TAS matrices (communicator management does not work between DBCSR and TAS) info_a = dbcsr_tas_info(matrix_a_rs) CALL dbcsr_tas_info_hold(info_a) IF (new_a) THEN CALL dbcsr_tas_destroy(matrix_a_rs) DEALLOCATE (matrix_a_rs) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_b_rs%matrix, matrix_b_mm, optimize_pgrid=opt_pgrid, move_data=move_b) info_b = dbcsr_tas_info(matrix_b_rs) CALL dbcsr_tas_info_hold(info_b) IF (new_b) THEN CALL dbcsr_tas_destroy(matrix_b_rs) DEALLOCATE (matrix_b_rs) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_c_rep%matrix, matrix_c_mm, nodata=nodata_3, optimize_pgrid=opt_pgrid) info_c = dbcsr_tas_info(matrix_c_rep) CALL dbcsr_tas_info_hold(info_c) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timeset("dbcsr_tas_dbcsr", handle4) CALL timeset("dbcsr_tas_mm_2", handle3) CALL dbcsr_multiply(transa=transa_prv, transb=transb_prv, alpha=alpha, matrix_a=matrix_a_mm, & matrix_b=matrix_b_mm, beta=beta, matrix_c=matrix_c_mm, & filter_eps=filter_eps_prv/REAL(nsplit, KIND=real_8), retain_sparsity=retain_sparsity, flop=flop) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timestop(handle3) CALL timestop(handle4) CALL dbcsr_release(matrix_a_mm) CALL dbcsr_release(matrix_b_mm) nze_c = dbcsr_get_nze(matrix_c_mm) CALL redistribute_and_sum(matrix_c_mm, matrix_c_rep%matrix, local_copy=.NOT. opt_pgrid, alpha=beta) nze_c_sum = dbcsr_tas_get_nze_total(matrix_c_rep) CALL dbcsr_release(matrix_c_mm) IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_c_rep, unit_nr_prv, full_info=log_verbose) END IF IF (matrix_c%do_batched == 0) THEN CALL dbcsr_tas_merge(matrix_c_rs%matrix, matrix_c_rep, move_data=.TRUE.) ELSE matrix_c%mm_storage%batched_out = .TRUE. ! postpone merging submatrices to dbcsr_tas_batched_mm_finalize END IF IF (matrix_c%do_batched == 0) THEN CALL dbcsr_tas_destroy(matrix_c_rep) DEALLOCATE (matrix_c_rep) END IF IF (PRESENT(filter_eps)) CALL dbcsr_tas_filter(matrix_c_rs, filter_eps) ! set upper limit on memory consumption for replicated matrix and complete batched mm ! if limit is exceeded IF (nze_c_sum > default_nsplit_accept_ratio*MAX(nze_a, nze_b)) THEN CALL dbcsr_tas_batched_mm_complete(matrix_c) END IF CASE (3) IF (matrix_a%do_batched <= 2) THEN ALLOCATE (matrix_a_rep) CALL dbcsr_tas_replicate(matrix_a_rs%matrix, dbcsr_tas_info(matrix_b_rs), matrix_a_rep, move_data=.TRUE.) IF (matrix_a%do_batched == 1 .or. matrix_a%do_batched == 2) THEN matrix_a%mm_storage%store_batched_repl => matrix_a_rep CALL dbcsr_tas_set_batched_state(matrix_a, state=3) END IF ELSEIF (matrix_a%do_batched == 3) THEN matrix_a_rep => matrix_a%mm_storage%store_batched_repl END IF IF (new_a) THEN CALL dbcsr_tas_destroy(matrix_a_rs) DEALLOCATE (matrix_a_rs) END IF IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_a_rep, unit_nr_prv, full_info=log_verbose) CALL dbcsr_tas_write_dist(matrix_b_rs, unit_nr_prv) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_a_rep%matrix, matrix_a_mm, optimize_pgrid=opt_pgrid, & move_data=matrix_a%do_batched == 0) ! keep communicators alive even after releasing TAS matrices (communicator management does not work between DBCSR and TAS) info_a = dbcsr_tas_info(matrix_a_rep) CALL dbcsr_tas_info_hold(info_a) IF (matrix_a%do_batched == 0) THEN CALL dbcsr_tas_destroy(matrix_a_rep) DEALLOCATE (matrix_a_rep) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_b_rs%matrix, matrix_b_mm, optimize_pgrid=opt_pgrid, move_data=move_b) info_b = dbcsr_tas_info(matrix_b_rs) CALL dbcsr_tas_info_hold(info_b) IF (new_b) THEN CALL dbcsr_tas_destroy(matrix_b_rs) DEALLOCATE (matrix_b_rs) END IF CALL convert_to_new_pgrid(mp_comm_mm, matrix_c_rs%matrix, matrix_c_mm, nodata=nodata_3, optimize_pgrid=opt_pgrid) info_c = dbcsr_tas_info(matrix_c_rs) CALL dbcsr_tas_info_hold(info_c) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timeset("dbcsr_tas_dbcsr", handle4) SELECT CASE (tr_case) CASE (dbcsr_no_transpose) CALL timeset("dbcsr_tas_mm_3N", handle3) CALL dbcsr_multiply(transa=dbcsr_no_transpose, transb=dbcsr_no_transpose, alpha=alpha, & matrix_a=matrix_a_mm, matrix_b=matrix_b_mm, beta=beta, matrix_c=matrix_c_mm, & filter_eps=filter_eps_prv, retain_sparsity=retain_sparsity, flop=flop) CALL timestop(handle3) CASE (dbcsr_transpose) CALL timeset("dbcsr_tas_mm_3T", handle3) CALL dbcsr_multiply(transa=dbcsr_no_transpose, transb=dbcsr_transpose, alpha=alpha, & matrix_a=matrix_b_mm, matrix_b=matrix_a_mm, beta=beta, matrix_c=matrix_c_mm, & filter_eps=filter_eps_prv, retain_sparsity=retain_sparsity, flop=flop) CALL timestop(handle3) END SELECT CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timestop(handle4) CALL dbcsr_release(matrix_a_mm) CALL dbcsr_release(matrix_b_mm) nze_c = dbcsr_get_nze(matrix_c_mm) IF (.NOT. new_c) THEN CALL redistribute_and_sum(matrix_c_mm, matrix_c_rs%matrix, local_copy=.NOT. opt_pgrid, alpha=beta) ELSE CALL redistribute_and_sum(matrix_c_mm, matrix_c_rs%matrix, local_copy=.NOT. opt_pgrid) END IF CALL dbcsr_release(matrix_c_mm) IF (PRESENT(filter_eps)) CALL dbcsr_tas_filter(matrix_c_rs, filter_eps) IF (unit_nr_prv /= 0) THEN CALL dbcsr_tas_write_dist(matrix_c_rs, unit_nr_prv) END IF END SELECT CALL mp_comm_free(mp_comm_mm) CALL dbcsr_tas_get_split_info(info_c, mp_comm=mp_comm) IF (PRESENT(split_opt)) THEN SELECT CASE (max_mm_dim) CASE (1, 3) CALL mp_sum(nze_c, mp_comm) CASE (2) CALL dbcsr_tas_get_split_info(info_c, mp_comm=mp_comm, mp_comm_group=mp_comm_group) CALL mp_sum(nze_c, mp_comm_group) CALL mp_max(nze_c, mp_comm) END SELECT nsplit_opt = split_factor_estimate(max_mm_dim, nze_a, nze_b, nze_c, numproc) ! ideally we should rederive the split factor from the actual sparsity of C, but ! due to parameter beta, we can not get the sparsity of AxB from DBCSR if not new_c mp_comm_opt = dbcsr_tas_mp_comm(mp_comm, split_rc, nsplit_opt) CALL dbcsr_tas_create_split(split_opt, mp_comm_opt, split_rc, nsplit_opt, own_comm=.TRUE.) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "MM PARAMETERS" WRITE (unit_nr_prv, "(T4,A,T68,I13)") "Number of matrix elements per CPU of result matrix:", & (nze_c + numproc - 1)/numproc WRITE (unit_nr_prv, "(T4,A,T68,I13)") "Optimal split factor:", nsplit_opt END IF END IF IF (new_c) THEN CALL dbcsr_scale(matrix_c%matrix, beta) CALL dbcsr_tas_reshape(matrix_c_rs, matrix_c, summation=.TRUE., transposed=transc_prv /= transc, & move_data=.TRUE.) CALL dbcsr_tas_destroy(matrix_c_rs) DEALLOCATE (matrix_c_rs) IF (PRESENT(filter_eps)) CALL dbcsr_tas_filter(matrix_c, filter_eps) ELSEIF (matrix_c%do_batched > 0) THEN IF (matrix_c%mm_storage%batched_out) THEN matrix_c%mm_storage%batched_trans = transc_prv /= transc END IF END IF IF (PRESENT(move_data_a)) THEN IF (move_data_a) CALL dbcsr_tas_clear(matrix_a) END IF IF (PRESENT(move_data_b)) THEN IF (move_data_b) CALL dbcsr_tas_clear(matrix_b) END IF IF (PRESENT(flop)) THEN CALL mp_sum(flop, mp_comm) flop = (flop + numproc - 1)/numproc END IF IF (PRESENT(optimize_dist)) THEN IF (optimize_dist) CALL mp_comm_free(comm_tmp) END IF IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(A)') repeat("-", 80) WRITE (unit_nr_prv, '(A,1X,A,1X,A,1X,A,1X,A,1X,A)') "TAS MATRIX MULTIPLICATION DONE" WRITE (unit_nr_prv, '(A)') repeat("-", 80) END IF CALL dbcsr_tas_release_info(info_a) CALL dbcsr_tas_release_info(info_b) CALL dbcsr_tas_release_info(info_c) CALL mp_sync(matrix_a%dist%info%mp_comm) CALL timestop(handle2) CALL timestop(handle) END SUBROUTINE SUBROUTINE redistribute_and_sum(matrix_in, matrix_out, local_copy, alpha) TYPE(dbcsr_type), INTENT(IN) :: matrix_in TYPE(dbcsr_type), INTENT(INOUT) :: matrix_out LOGICAL, INTENT(IN), OPTIONAL :: local_copy TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: alpha TYPE(dbcsr_type) :: matrix_tmp LOGICAL :: local_copy_prv IF (PRESENT(local_copy)) THEN local_copy_prv = local_copy ELSE local_copy_prv = .FALSE. END IF IF (.NOT. local_copy_prv) THEN CALL dbcsr_create(matrix_tmp, matrix_out) CALL dbcsr_redistribute(matrix_in, matrix_tmp) CALL dbcsr_add(matrix_out, matrix_tmp, alpha_scalar=alpha) CALL dbcsr_release(matrix_tmp) ELSE CALL dbcsr_add(matrix_out, matrix_in, alpha_scalar=alpha) END IF END SUBROUTINE SUBROUTINE reshape_mm_small(mp_comm, matrix_in, matrix_out, transposed, trans, nodata, move_data) !! Make sure that smallest matrix involved in a multiplication is not split and bring it to !! the same process grid as the other 2 matrices. TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! communicator that defines Cartesian topology TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix_out LOGICAL, INTENT(IN) :: transposed !! Whether matrix_out should be transposed CHARACTER(LEN=1), INTENT(INOUT) :: trans !! update transpose flag for DBCSR mm according to 'transposed' argument LOGICAL, INTENT(IN), OPTIONAL :: nodata, move_data !! Data of matrix_in should not be copied to matrix_out !! memory optimization: move data such that matrix_in is empty on return. INTEGER :: numnodes INTEGER(KIND=int_8), DIMENSION(2) :: dims INTEGER, DIMENSION(2) :: pdims, pcoord TYPE(dbcsr_tas_dist_arb) :: new_row_dist, new_col_dist TYPE(dbcsr_tas_distribution_type) :: dist LOGICAL :: nodata_prv CHARACTER(LEN=*), PARAMETER :: routineN = 'reshape_mm_small' INTEGER :: handle CALL timeset(routineN, handle) IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF IF (transposed) THEN SELECT CASE (trans) CASE (dbcsr_transpose) trans = dbcsr_no_transpose CASE (dbcsr_no_transpose) trans = dbcsr_transpose END SELECT END IF CALL mp_environ(numnodes, pdims, pcoord, mp_comm) dims = [dbcsr_tas_nblkrows_total(matrix_in), dbcsr_tas_nblkcols_total(matrix_in)] IF (transposed) CALL swap(dims) IF (.NOT. transposed) THEN new_row_dist = dbcsr_tas_dist_arb_default(pdims(1), dims(1), matrix_in%row_blk_size) new_col_dist = dbcsr_tas_dist_arb_default(pdims(2), dims(2), matrix_in%col_blk_size) CALL dbcsr_tas_distribution_new(dist, mp_comm, new_row_dist, new_col_dist, nosplit=.TRUE.) CALL dbcsr_tas_create(matrix_out, matrix_in%matrix%name, dist, dbcsr_tas_get_data_type(matrix_in), & matrix_in%row_blk_size, matrix_in%col_blk_size, own_dist=.TRUE.) ELSE new_row_dist = dbcsr_tas_dist_arb_default(pdims(1), dims(1), matrix_in%col_blk_size) new_col_dist = dbcsr_tas_dist_arb_default(pdims(2), dims(2), matrix_in%row_blk_size) CALL dbcsr_tas_distribution_new(dist, mp_comm, new_row_dist, new_col_dist, nosplit=.TRUE.) CALL dbcsr_tas_create(matrix_out, matrix_in%matrix%name, dist, dbcsr_tas_get_data_type(matrix_in), & matrix_in%col_blk_size, matrix_in%row_blk_size, own_dist=.TRUE.) END IF IF (.NOT. nodata_prv) CALL dbcsr_tas_reshape(matrix_in, matrix_out, transposed=transposed, move_data=move_data) CALL timestop(handle) END SUBROUTINE SUBROUTINE reshape_mm_compatible(matrix1_in, matrix2_in, matrix1_out, matrix2_out, new1, new2, trans1, trans2, & optimize_dist, nsplit, opt_nsplit, split_rc_1, split_rc_2, nodata1, nodata2, & move_data_1, move_data_2, comm_new, unit_nr) !! Reshape either matrix1 or matrix2 to make sure that their process grids are compatible with !! the same split factor. TYPE(dbcsr_tas_type), TARGET, & INTENT(INOUT) :: matrix1_in, matrix2_in TYPE(dbcsr_tas_type), POINTER, INTENT(OUT) :: matrix1_out, matrix2_out LOGICAL, INTENT(OUT) :: new1, new2 !! Whether matrix1_out is a new matrix or simply pointing to matrix1_in !! Whether matrix2_out is a new matrix or simply pointing to matrix2_in CHARACTER(LEN=1), INTENT(INOUT) :: trans1, trans2 !! transpose flag of matrix1_in for multiplication !! transpose flag of matrix2_in for multiplication LOGICAL, INTENT(IN), OPTIONAL :: optimize_dist !! experimental: optimize matrix splitting and distribution INTEGER, INTENT(IN), OPTIONAL :: nsplit !! Optimal split factor (set to 0 if split factor should not be changed) LOGICAL, INTENT(IN), OPTIONAL :: opt_nsplit INTEGER, INTENT(INOUT) :: split_rc_1, split_rc_2 !! Whether to split rows or columns for matrix 1 !! Whether to split rows or columns for matrix 2 TYPE(mp_comm_type), INTENT(OUT), OPTIONAL :: comm_new !! returns the new communicator only if optimize_dist LOGICAL, OPTIONAL, INTENT(IN) :: nodata1, nodata2 !! Don't copy matrix data from matrix1_in to matrix1_out !! Don't copy matrix data from matrix2_in to matrix2_out LOGICAL, OPTIONAL, INTENT(INOUT) :: move_data_1, move_data_2 !! memory optimization: move data such that matrix1_in may be empty on return. !! memory optimization: move data such that matrix2_in may be empty on return. INTEGER, INTENT(IN), OPTIONAL :: unit_nr !! output unit INTEGER(KIND=int_8), DIMENSION(2) :: dims1, dims2, dims_ref INTEGER(KIND=int_8) :: d1, d2 CHARACTER(LEN=*), PARAMETER :: routineN = 'reshape_mm_compatible' INTEGER :: handle, numnodes, unit_nr_prv, & nsplit_prv, ref, split_rc_ref INTEGER, DIMENSION(2) :: pcoord, pdims LOGICAL :: optimize_dist_prv, trans1_newdist, trans2_newdist TYPE(dbcsr_tas_dist_cyclic) :: row_dist_1, col_dist_1, row_dist_2, col_dist_2 TYPE(dbcsr_tas_distribution_type) :: dist_1, dist_2 TYPE(dbcsr_tas_split_info) :: split_info INTEGER(KIND=int_8) :: nze1, nze2 LOGICAL :: nodata1_prv, nodata2_prv TYPE(mp_comm_type) :: mp_comm CALL timeset(routineN, handle) new1 = .FALSE.; new2 = .FALSE. IF (PRESENT(nodata1)) THEN nodata1_prv = nodata1 ELSE nodata1_prv = .FALSE. END IF IF (PRESENT(nodata2)) THEN nodata2_prv = nodata2 ELSE nodata2_prv = .FALSE. END IF unit_nr_prv = prep_output_unit(unit_nr) NULLIFY (matrix1_out, matrix2_out) IF (PRESENT(optimize_dist)) THEN optimize_dist_prv = optimize_dist ELSE optimize_dist_prv = .FALSE. END IF dims1 = [dbcsr_tas_nblkrows_total(matrix1_in), dbcsr_tas_nblkcols_total(matrix1_in)] dims2 = [dbcsr_tas_nblkrows_total(matrix2_in), dbcsr_tas_nblkcols_total(matrix2_in)] nze1 = dbcsr_tas_get_nze_total(matrix1_in) nze2 = dbcsr_tas_get_nze_total(matrix2_in) IF (trans1 == dbcsr_transpose) split_rc_1 = MOD(split_rc_1, 2) + 1 IF (trans2 == dbcsr_transpose) split_rc_2 = MOD(split_rc_2, 2) + 1 IF (nze1 >= nze2) THEN ref = 1 split_rc_ref = split_rc_1 dims_ref = dims1 ELSE ref = 2 split_rc_ref = split_rc_2 dims_ref = dims2 END IF IF (PRESENT(nsplit)) THEN nsplit_prv = nsplit ELSE nsplit_prv = 0 END IF IF (optimize_dist_prv) THEN DBCSR_ASSERT(PRESENT(comm_new)) END IF IF ((.NOT. optimize_dist_prv) .AND. dist_compatible(matrix1_in, matrix2_in, split_rc_1, split_rc_2)) THEN CALL change_split(matrix1_in, matrix1_out, nsplit_prv, split_rc_1, new1, & move_data=move_data_1, nodata=nodata1, opt_nsplit=opt_nsplit) CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix1_out), nsplit=nsplit_prv) CALL change_split(matrix2_in, matrix2_out, nsplit_prv, split_rc_2, new2, & move_data=move_data_2, nodata=nodata2, opt_nsplit=.FALSE.) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A,1X,A)") "No redistribution of", TRIM(matrix1_in%matrix%name), & "and", TRIM(matrix2_in%matrix%name) IF (new1) THEN WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A)") "Change split factor of", TRIM(matrix1_in%matrix%name), ": Yes" ELSE WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A)") "Change split factor of", TRIM(matrix1_in%matrix%name), ": No" END IF IF (new2) THEN WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A)") "Change split factor of", TRIM(matrix2_in%matrix%name), ": Yes" ELSE WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A)") "Change split factor of", TRIM(matrix2_in%matrix%name), ": No" END IF END IF ELSE IF (optimize_dist_prv) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A,1X,A,1X,A,1X,A)") "Optimizing distribution of", TRIM(matrix1_in%matrix%name), & "and", TRIM(matrix2_in%matrix%name) END IF trans1_newdist = (split_rc_1 == colsplit) trans2_newdist = (split_rc_2 == colsplit) IF (trans1_newdist) THEN CALL swap(dims1) CALL invert_transpose_flag(trans1) END IF IF (trans2_newdist) THEN CALL swap(dims2) CALL invert_transpose_flag(trans2) END IF IF (nsplit_prv == 0) THEN SELECT CASE (split_rc_ref) CASE (rowsplit) d1 = dims_ref(1) d2 = dims_ref(2) CASE (colsplit) d1 = dims_ref(2) d2 = dims_ref(1) END SELECT nsplit_prv = INT((d1 - 1)/d2 + 1) END IF DBCSR_ASSERT(nsplit_prv > 0) CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix1_in), mp_comm=mp_comm) comm_new = dbcsr_tas_mp_comm(mp_comm, rowsplit, nsplit_prv) CALL dbcsr_tas_create_split(split_info, comm_new, rowsplit, nsplit_prv) CALL mp_environ(numnodes, pdims, pcoord, comm_new) ! use a very simple cyclic distribution that may not be load balanced if block ! sizes are not equal. However we can not use arbitrary distributions ! for large dimensions since this would require storing distribution vectors as arrays ! which can not be stored for large dimensions. row_dist_1 = dbcsr_tas_dist_cyclic(1, pdims(1), dims1(1)) col_dist_1 = dbcsr_tas_dist_cyclic(1, pdims(2), dims1(2)) row_dist_2 = dbcsr_tas_dist_cyclic(1, pdims(1), dims2(1)) col_dist_2 = dbcsr_tas_dist_cyclic(1, pdims(2), dims2(2)) CALL dbcsr_tas_distribution_new(dist_1, comm_new, row_dist_1, col_dist_1, split_info=split_info) CALL dbcsr_tas_distribution_new(dist_2, comm_new, row_dist_2, col_dist_2, split_info=split_info) CALL dbcsr_tas_release_info(split_info) ALLOCATE (matrix1_out) IF (.NOT. trans1_newdist) THEN CALL dbcsr_tas_create(matrix1_out, matrix1_in%matrix%name, dist_1, dbcsr_tas_get_data_type(matrix1_in), & matrix1_in%row_blk_size, matrix1_in%col_blk_size, own_dist=.TRUE.) ELSE CALL dbcsr_tas_create(matrix1_out, matrix1_in%matrix%name, dist_1, dbcsr_tas_get_data_type(matrix1_in), & matrix1_in%col_blk_size, matrix1_in%row_blk_size, own_dist=.TRUE.) END IF ALLOCATE (matrix2_out) IF (.NOT. trans2_newdist) THEN CALL dbcsr_tas_create(matrix2_out, matrix2_in%matrix%name, dist_2, dbcsr_tas_get_data_type(matrix2_in), & matrix2_in%row_blk_size, matrix2_in%col_blk_size, own_dist=.TRUE.) ELSE CALL dbcsr_tas_create(matrix2_out, matrix2_in%matrix%name, dist_2, dbcsr_tas_get_data_type(matrix2_in), & matrix2_in%col_blk_size, matrix2_in%row_blk_size, own_dist=.TRUE.) END IF IF (.NOT. nodata1_prv) CALL dbcsr_tas_reshape(matrix1_in, matrix1_out, transposed=trans1_newdist, move_data=move_data_1) IF (.NOT. nodata2_prv) CALL dbcsr_tas_reshape(matrix2_in, matrix2_out, transposed=trans2_newdist, move_data=move_data_2) new1 = .TRUE. new2 = .TRUE. ELSE SELECT CASE (ref) CASE (1) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A,1X,A)") "Redistribution of", TRIM(matrix2_in%matrix%name) END IF CALL change_split(matrix1_in, matrix1_out, nsplit_prv, split_rc_1, new1, & move_data=move_data_1, nodata=nodata1, opt_nsplit=opt_nsplit) ALLOCATE (matrix2_out) CALL reshape_mm_template(matrix1_out, matrix2_in, matrix2_out, trans2, split_rc_2, & nodata=nodata2, move_data=move_data_2) new2 = .TRUE. CASE (2) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A,1X,A)") "Redistribution of", TRIM(matrix1_in%matrix%name) END IF CALL change_split(matrix2_in, matrix2_out, nsplit_prv, split_rc_2, new2, & move_data=move_data_2, nodata=nodata2, opt_nsplit=opt_nsplit) ALLOCATE (matrix1_out) CALL reshape_mm_template(matrix2_out, matrix1_in, matrix1_out, trans1, split_rc_1, & nodata=nodata1, move_data=move_data_1) new1 = .TRUE. END SELECT END IF END IF IF (PRESENT(move_data_1) .AND. new1) move_data_1 = .TRUE. IF (PRESENT(move_data_2) .AND. new2) move_data_2 = .TRUE. CALL timestop(handle) END SUBROUTINE SUBROUTINE change_split(matrix_in, matrix_out, nsplit, split_rowcol, is_new, opt_nsplit, move_data, nodata) !! Change split factor without redistribution TYPE(dbcsr_tas_type), TARGET, & INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_type), POINTER, INTENT(OUT) :: matrix_out INTEGER, INTENT(IN) :: nsplit !! new split factor, set to 0 to not change split of matrix_in INTEGER, INTENT(IN) :: split_rowcol !! split rows or columns LOGICAL, INTENT(OUT) :: is_new !! whether matrix_out is new or a pointer to matrix_in LOGICAL, INTENT(IN), OPTIONAL :: opt_nsplit !! whether nsplit should be optimized for current process grid LOGICAL, INTENT(IN), OPTIONAL :: nodata !! Data of matrix_in should not be copied to matrix_out LOGICAL, INTENT(INOUT), OPTIONAL :: move_data !! memory optimization: move data such that matrix_in is empty on return. INTEGER :: & split_rc, nsplit_old, handle, data_type, nsplit_new, nsplit_prv TYPE(dbcsr_tas_split_info) :: split_info CHARACTER(len=default_string_length) :: name TYPE(dbcsr_tas_distribution_type) :: dist LOGICAL :: nodata_prv CLASS(dbcsr_tas_distribution), ALLOCATABLE :: rdist, cdist CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE :: rbsize, cbsize TYPE(mp_comm_type) :: mp_comm CHARACTER(LEN=*), PARAMETER :: routineN = 'change_split' NULLIFY (matrix_out) is_new = .TRUE. CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix_in), mp_comm=mp_comm, & split_rowcol=split_rc, nsplit=nsplit_old) IF (nsplit == 0) THEN IF (split_rowcol == split_rc) THEN matrix_out => matrix_in is_new = .FALSE. RETURN ELSE nsplit_prv = 1 END IF ELSE nsplit_prv = nsplit END IF CALL timeset(routineN, handle) nodata_prv = .FALSE. IF (PRESENT(nodata)) nodata_prv = nodata CALL dbcsr_tas_get_info(matrix_in, data_type=data_type, name=name, & row_blk_size=rbsize, col_blk_size=cbsize, & proc_row_dist=rdist, proc_col_dist=cdist) CALL dbcsr_tas_create_split(split_info, mp_comm, split_rowcol, nsplit_prv, opt_nsplit=opt_nsplit) CALL dbcsr_tas_get_split_info(split_info, nsplit=nsplit_new) IF (nsplit_old == nsplit_new .AND. split_rc == split_rowcol) THEN matrix_out => matrix_in is_new = .FALSE. CALL dbcsr_tas_release_info(split_info) CALL timestop(handle) RETURN END IF CALL dbcsr_tas_distribution_new(dist, mp_comm, rdist, cdist, & split_info=split_info) CALL dbcsr_tas_release_info(split_info) ALLOCATE (matrix_out) CALL dbcsr_tas_create(matrix_out, name, dist, & data_type, & rbsize, cbsize, own_dist=.TRUE.) IF (.NOT. nodata_prv) CALL dbcsr_tas_copy(matrix_out, matrix_in) IF (PRESENT(move_data)) THEN IF (.NOT. nodata_prv) THEN IF (move_data) CALL dbcsr_tas_clear(matrix_in) move_data = .TRUE. END IF END IF CALL timestop(handle) END SUBROUTINE FUNCTION dist_compatible(mat_a, mat_b, split_rc_a, split_rc_b, unit_nr) !! Check whether matrices have same distribution and same split. TYPE(dbcsr_tas_type), INTENT(IN) :: mat_a, mat_b INTEGER, INTENT(IN) :: split_rc_a, split_rc_b INTEGER, INTENT(IN), OPTIONAL :: unit_nr LOGICAL :: dist_compatible INTEGER :: same_local_rowcols, split_check_a, split_check_b TYPE(dbcsr_tas_split_info) :: info_a, info_b INTEGER :: unit_nr_prv, numproc INTEGER, DIMENSION(2) :: pdims_a, pdims_b, pcoord_a, pcoord_b INTEGER(int_8), DIMENSION(:), ALLOCATABLE :: local_rowcols_a, local_rowcols_b unit_nr_prv = prep_output_unit(unit_nr) dist_compatible = .FALSE. info_a = dbcsr_tas_info(mat_a) info_b = dbcsr_tas_info(mat_b) CALL dbcsr_tas_get_split_info(info_a, split_rowcol=split_check_a) CALL dbcsr_tas_get_split_info(info_b, split_rowcol=split_check_b) IF (split_check_b /= split_rc_b .OR. split_check_a /= split_rc_a .OR. split_rc_a /= split_rc_b) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, *) "matrix layout a not compatible", split_check_a, split_rc_a WRITE (unit_nr_prv, *) "matrix layout b not compatible", split_check_b, split_rc_b END IF RETURN END IF ! check if communicators are equivalent ! Note: mpi_comm_compare is not sufficient since this does not compare associated Cartesian grids. ! It's sufficient to check dimensions of global grid, subgrids will be determined later on (change_split) CALL mp_environ(numproc, pdims_a, pcoord_a, info_a%mp_comm) CALL mp_environ(numproc, pdims_b, pcoord_b, info_b%mp_comm) IF (.NOT. array_eq(pdims_a, pdims_b)) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, *) "mp dims not compatible:", pdims_a, "|", pdims_b END IF RETURN END IF ! check that distribution is the same by comparing local rows / columns for each matrix SELECT CASE (split_rc_a) CASE (rowsplit) CALL dbcsr_tas_get_info(mat_a, local_rows=local_rowcols_a) CALL dbcsr_tas_get_info(mat_b, local_rows=local_rowcols_b) CASE (colsplit) CALL dbcsr_tas_get_info(mat_a, local_cols=local_rowcols_a) CALL dbcsr_tas_get_info(mat_b, local_cols=local_rowcols_b) END SELECT same_local_rowcols = MERGE(1, 0, array_eq(local_rowcols_a, local_rowcols_b)) CALL mp_sum(same_local_rowcols, info_a%mp_comm) IF (same_local_rowcols == numproc) THEN dist_compatible = .TRUE. ELSE IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, *) "local rowcols not compatible" WRITE (unit_nr_prv, *) "local rowcols A", local_rowcols_a WRITE (unit_nr_prv, *) "local rowcols B", local_rowcols_b END IF END IF END FUNCTION SUBROUTINE reshape_mm_template(template, matrix_in, matrix_out, trans, split_rc, nodata, move_data) !! Reshape matrix_in s.t. it has same process grid, distribution and split as template TYPE(dbcsr_tas_type), INTENT(IN) :: template TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix_out CHARACTER(LEN=1), INTENT(INOUT) :: trans INTEGER, INTENT(IN) :: split_rc LOGICAL, INTENT(IN), OPTIONAL :: nodata, move_data CLASS(dbcsr_tas_distribution), ALLOCATABLE :: row_dist, col_dist TYPE(dbcsr_tas_distribution_type) :: dist_new TYPE(dbcsr_tas_split_info) :: info_template, info_matrix INTEGER :: dim_split_template, dim_split_matrix, & numnodes, handle INTEGER, DIMENSION(2) :: pcoord, pdims LOGICAL :: nodata_prv, transposed TYPE(mp_comm_type) :: mp_comm CHARACTER(LEN=*), PARAMETER :: routineN = 'reshape_mm_template' CALL timeset(routineN, handle) IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF info_template = dbcsr_tas_info(template) info_matrix = dbcsr_tas_info(matrix_in) dim_split_template = info_template%split_rowcol dim_split_matrix = split_rc transposed = dim_split_template .NE. dim_split_matrix IF (transposed) THEN SELECT CASE (trans) CASE (dbcsr_transpose) trans = dbcsr_no_transpose CASE (dbcsr_no_transpose) trans = dbcsr_transpose END SELECT END IF CALL mp_environ(numnodes, pdims, pcoord, info_template%mp_comm) SELECT CASE (dim_split_template) CASE (1) IF (.NOT. transposed) THEN ALLOCATE (row_dist, source=template%dist%row_dist) ALLOCATE (col_dist, source=dbcsr_tas_dist_arb_default(pdims(2), matrix_in%nblkcols, matrix_in%col_blk_size)) ELSE ALLOCATE (row_dist, source=template%dist%row_dist) ALLOCATE (col_dist, source=dbcsr_tas_dist_arb_default(pdims(2), matrix_in%nblkrows, matrix_in%row_blk_size)) END IF CASE (2) IF (.NOT. transposed) THEN ALLOCATE (row_dist, source=dbcsr_tas_dist_arb_default(pdims(1), matrix_in%nblkrows, matrix_in%row_blk_size)) ALLOCATE (col_dist, source=template%dist%col_dist) ELSE ALLOCATE (row_dist, source=dbcsr_tas_dist_arb_default(pdims(1), matrix_in%nblkcols, matrix_in%col_blk_size)) ALLOCATE (col_dist, source=template%dist%col_dist) END IF END SELECT CALL dbcsr_tas_get_split_info(info_template, mp_comm=mp_comm) CALL dbcsr_tas_distribution_new(dist_new, mp_comm, row_dist, col_dist, split_info=info_template) IF (.NOT. transposed) THEN CALL dbcsr_tas_create(matrix_out, matrix_in%matrix%name, dist_new, dbcsr_tas_get_data_type(matrix_in), & matrix_in%row_blk_size, matrix_in%col_blk_size, own_dist=.TRUE.) ELSE CALL dbcsr_tas_create(matrix_out, matrix_in%matrix%name, dist_new, dbcsr_tas_get_data_type(matrix_in), & matrix_in%col_blk_size, matrix_in%row_blk_size, own_dist=.TRUE.) END IF IF (.NOT. nodata_prv) CALL dbcsr_tas_reshape(matrix_in, matrix_out, transposed=transposed, move_data=move_data) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_result_index(transa, transb, transc, matrix_a, matrix_b, matrix_c, filter_eps, & unit_nr, blk_ind, nze, retain_sparsity) !! Estimate sparsity pattern of C resulting from A x B = C by multiplying the block norms of A and B !! Same dummy arguments as dbcsr_tas_multiply CHARACTER(LEN=1), INTENT(IN) :: transa, transb, transc TYPE(dbcsr_tas_type), INTENT(INOUT), TARGET :: matrix_a, matrix_b, matrix_c TYPE(dbcsr_tas_type), POINTER :: matrix_a_bnorm, matrix_b_bnorm, matrix_c_bnorm REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER, INTENT(IN), OPTIONAL :: unit_nr INTEGER(int_8), DIMENSION(:, :), ALLOCATABLE, INTENT(OUT), OPTIONAL :: blk_ind LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity INTEGER(int_8), INTENT(OUT), OPTIONAL :: nze CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_result_index' LOGICAL :: retain_sparsity_prv INTEGER :: bn, row_size, col_size, handle, iblk, nblk INTEGER(int_8) :: row, col TYPE(dbcsr_tas_iterator) :: iter TYPE(mp_comm_type) :: mp_comm CALL timeset(routineN, handle) IF (PRESENT(retain_sparsity)) THEN retain_sparsity_prv = retain_sparsity ELSE retain_sparsity_prv = .FALSE. END IF IF (.NOT. retain_sparsity_prv) THEN ALLOCATE (matrix_a_bnorm, matrix_b_bnorm, matrix_c_bnorm) CALL create_block_norms_matrix(matrix_a, matrix_a_bnorm) CALL create_block_norms_matrix(matrix_b, matrix_b_bnorm) CALL create_block_norms_matrix(matrix_c, matrix_c_bnorm, nodata=.TRUE.) CALL dbcsr_tas_multiply(transa, transb, transc, dbcsr_scalar(1.0_real_8), matrix_a_bnorm, & matrix_b_bnorm, dbcsr_scalar(0.0_real_8), matrix_c_bnorm, & filter_eps=filter_eps, move_data_a=.TRUE., move_data_b=.TRUE., & simple_split=.TRUE., unit_nr=unit_nr) CALL dbcsr_tas_destroy(matrix_a_bnorm) CALL dbcsr_tas_destroy(matrix_b_bnorm) DEALLOCATE (matrix_a_bnorm, matrix_b_bnorm) ELSE matrix_c_bnorm => matrix_c END IF nblk = dbcsr_tas_get_num_blocks(matrix_c_bnorm) IF (PRESENT(blk_ind)) ALLOCATE (blk_ind(nblk, 2)) CALL dbcsr_tas_iterator_start(iter, matrix_c_bnorm) IF (PRESENT(nze)) nze = 0 DO iblk = 1, nblk CALL dbcsr_tas_iterator_next_block(iter, row, col, bn) row_size = matrix_c%row_blk_size%data(row) col_size = matrix_c%col_blk_size%data(col) IF (PRESENT(nze)) nze = nze + row_size*col_size IF (PRESENT(blk_ind)) blk_ind(iblk, :) = [row, col] END DO CALL dbcsr_tas_iterator_stop(iter) IF (PRESENT(nze)) THEN CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix_a), mp_comm=mp_comm) CALL mp_sum(nze, mp_comm) END IF IF (.NOT. retain_sparsity_prv) THEN CALL dbcsr_tas_destroy(matrix_c_bnorm) DEALLOCATE (matrix_c_bnorm) END IF CALL timestop(handle) END SUBROUTINE FUNCTION split_factor_estimate(max_mm_dim, nze_a, nze_b, nze_c, numnodes) RESULT(nsplit) !! Estimate optimal split factor for AxB=C from occupancies (number of non-zero elements) !! This estimate is based on the minimization of communication volume whereby !! the communication of CARMA n-split step and CANNON-multiplication of submatrices are !! considered. !! \result estimated split factor INTEGER, INTENT(IN) :: max_mm_dim INTEGER(KIND=int_8), INTENT(IN) :: nze_a, nze_b, nze_c !! number of non-zeroes in A !! number of non-zeroes in B !! number of non-zeroes in C INTEGER, INTENT(IN) :: numnodes !! number of MPI ranks INTEGER :: nsplit INTEGER(KIND=int_8) :: max_nze, min_nze REAL(real_8) :: s_opt_factor s_opt_factor = dbcsr_cfg%tas_split_factor%val SELECT CASE (max_mm_dim) CASE (1) min_nze = MAX(nze_b, 1_int_8) max_nze = MAX(MAXVAL([nze_a, nze_c]), 1_int_8) CASE (2) min_nze = MAX(nze_c, 1_int_8) max_nze = MAX(MAXVAL([nze_a, nze_b]), 1_int_8) CASE (3) min_nze = MAX(nze_a, 1_int_8) max_nze = MAX(MAXVAL([nze_b, nze_c]), 1_int_8) CASE DEFAULT DBCSR_ABORT("") END SELECT nsplit = INT(MIN(INT(numnodes, KIND=int_8), NINT(REAL(max_nze, real_8)/(REAL(min_nze, real_8)*s_opt_factor), KIND=int_8))) IF (nsplit == 0) nsplit = 1 END FUNCTION SUBROUTINE create_block_norms_matrix(matrix_in, matrix_out, nodata) !! Create a matrix with block sizes one that contains the block norms of matrix_in TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix_out LOGICAL, INTENT(IN), OPTIONAL :: nodata TYPE(dbcsr_tas_blk_size_one) :: row_blk_size, col_blk_size TYPE(dbcsr_tas_iterator) :: iter INTEGER(KIND=int_8) :: row, column, nblkrows, nblkcols CHARACTER(len=default_string_length) :: name INTEGER :: data_type #:for dparam, dtype, dsuffix in dtype_float_list ${dtype}$, DIMENSION(:, :), POINTER :: block_get_${dsuffix}$ ${dtype}$, DIMENSION(:, :), POINTER :: block_put_${dsuffix}$ #:endfor LOGICAL :: tr, nodata_prv, found DBCSR_ASSERT(matrix_in%valid) IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF CALL dbcsr_tas_get_info(matrix_in, data_type=data_type, name=name, & nblkrows_total=nblkrows, nblkcols_total=nblkcols) row_blk_size = dbcsr_tas_blk_size_one(nblkrows) col_blk_size = dbcsr_tas_blk_size_one(nblkcols) ! not sure if assumption that same distribution can be taken still holds CALL dbcsr_tas_create(matrix_out, name, matrix_in%dist, & data_type, & row_blk_size, col_blk_size) IF (.NOT. nodata_prv) THEN CALL dbcsr_tas_reserve_blocks(matrix_in, matrix_out) CALL dbcsr_tas_iterator_start(iter, matrix_in) DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) #:for dparam, dtype, dsuffix in dtype_float_list IF (data_type == ${dparam}$) THEN CALL dbcsr_tas_iterator_next_block(iter, row, column, block_get_${dsuffix}$, tr) CALL dbcsr_tas_get_block_p(matrix_out, row, column, block_put_${dsuffix}$, tr, found) DBCSR_ASSERT(found) block_put_${dsuffix}$ (1, 1) = SQRT(SUM(block_get_${dsuffix}$**2)) ! norm2 works only for real END IF #:endfor END DO CALL dbcsr_tas_iterator_stop(iter) END IF END SUBROUTINE SUBROUTINE convert_to_new_pgrid(mp_comm_cart, matrix_in, matrix_out, move_data, nodata, optimize_pgrid) !! Convert a DBCSR matrix to a new process grid TYPE(mp_comm_type), INTENT(IN) :: mp_comm_cart !! new process grid TYPE(dbcsr_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_type), INTENT(OUT) :: matrix_out LOGICAL, INTENT(IN), OPTIONAL :: move_data, nodata !! memory optimization: move data such that matrix_in is empty on return. !! Data of matrix_in should not be copied to matrix_out LOGICAL, INTENT(IN), OPTIONAL :: optimize_pgrid !! Whether to change process grid INTEGER :: & nbrows, nbcols, data_type, nproc, handle INTEGER, DIMENSION(2) :: pdims, pcoord INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_dist, col_dist, rbsize, rcsize TYPE(dbcsr_distribution_obj) :: dist, dist_old TYPE(dbcsr_mp_obj) :: mp_obj CHARACTER(len=default_string_length) :: name LOGICAL :: nodata_prv, optimize_pgrid_prv CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_to_new_pgrid' NULLIFY (row_dist, col_dist, rbsize, rcsize) CALL timeset(routineN, handle) IF (PRESENT(optimize_pgrid)) THEN optimize_pgrid_prv = optimize_pgrid ELSE optimize_pgrid_prv = .TRUE. END IF IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF IF (.NOT. optimize_pgrid_prv) THEN CALL dbcsr_create(matrix_out, template=matrix_in) IF (.NOT. nodata_prv) CALL dbcsr_copy(matrix_out, matrix_in) CALL timestop(handle) RETURN END IF CALL dbcsr_get_info(matrix_in, nblkrows_total=nbrows, nblkcols_total=nbcols, & row_blk_size=rbsize, col_blk_size=rcsize, & data_type=data_type, distribution=dist_old, name=name) CALL mp_environ(nproc, pdims, pcoord, mp_comm_cart) ALLOCATE (row_dist(nbrows), col_dist(nbcols)) CALL dbcsr_tas_default_distvec(nbrows, pdims(1), rbsize, row_dist) CALL dbcsr_tas_default_distvec(nbcols, pdims(2), rcsize, col_dist) mp_obj = dbcsr_mp_environ(mp_comm_cart) CALL dbcsr_distribution_new(dist, mp_obj, row_dist, col_dist, reuse_arrays=.TRUE.) CALL dbcsr_mp_release(mp_obj) CALL dbcsr_create(matrix_out, name, dist, dbcsr_type_no_symmetry, rbsize, rcsize, data_type=data_type) CALL dbcsr_distribution_release(dist) IF (.NOT. nodata_prv) THEN CALL dbcsr_redistribute(matrix_in, matrix_out) IF (PRESENT(move_data)) THEN IF (move_data) CALL dbcsr_clear(matrix_in) END IF END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_batched_mm_init(matrix) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix CALL dbcsr_tas_set_batched_state(matrix, state=1) ALLOCATE (matrix%mm_storage) matrix%mm_storage%batched_out = .FALSE. END SUBROUTINE SUBROUTINE dbcsr_tas_batched_mm_finalize(matrix) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix INTEGER :: handle CALL mp_sync(matrix%dist%info%mp_comm) CALL timeset("dbcsr_tas_total", handle) IF (matrix%do_batched == 0) RETURN IF (matrix%mm_storage%batched_out) THEN CALL dbcsr_scale(matrix%matrix, matrix%mm_storage%batched_beta) END IF CALL dbcsr_tas_batched_mm_complete(matrix) matrix%mm_storage%batched_out = .FALSE. DEALLOCATE (matrix%mm_storage) CALL dbcsr_tas_set_batched_state(matrix, state=0) CALL mp_sync(matrix%dist%info%mp_comm) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_set_batched_state(matrix, state, opt_grid) !! set state flags during batched multiplication TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: opt_grid !! whether process grid was already optimized and should not be changed INTEGER, INTENT(IN), OPTIONAL :: state !! - 0 no batched MM !! - 1 batched MM but mm_storage not yet initialized !! - 2 batched MM and mm_storage requires update !! - 3 batched MM and mm_storage initialized IF (PRESENT(opt_grid)) THEN matrix%has_opt_pgrid = opt_grid matrix%dist%info%strict_split(1) = .TRUE. END IF IF (PRESENT(state)) THEN matrix%do_batched = state SELECT CASE (state) CASE (0, 1) ! reset to default IF (matrix%has_opt_pgrid) THEN matrix%dist%info%strict_split(1) = .TRUE. ELSE matrix%dist%info%strict_split(1) = matrix%dist%info%strict_split(2) END IF CASE (2, 3) matrix%dist%info%strict_split(1) = .TRUE. CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT END IF END SUBROUTINE SUBROUTINE dbcsr_tas_batched_mm_complete(matrix, warn) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: warn IF (matrix%do_batched == 0) RETURN ASSOCIATE (storage => matrix%mm_storage) IF (PRESENT(warn)) THEN IF (warn .AND. matrix%do_batched == 3) THEN CALL dbcsr_warn(__LOCATION__, & "Optimizations for batched multiplication are disabled because of conflicting data access") END IF END IF IF (storage%batched_out .AND. matrix%do_batched == 3) THEN CALL dbcsr_tas_merge(storage%store_batched%matrix, & storage%store_batched_repl, move_data=.TRUE.) CALL dbcsr_tas_reshape(storage%store_batched, matrix, summation=.TRUE., & transposed=storage%batched_trans, move_data=.TRUE.) CALL dbcsr_tas_destroy(storage%store_batched) DEALLOCATE (storage%store_batched) END IF IF (ASSOCIATED(storage%store_batched_repl)) THEN CALL dbcsr_tas_destroy(storage%store_batched_repl) DEALLOCATE (storage%store_batched_repl) END IF END ASSOCIATE CALL dbcsr_tas_set_batched_state(matrix, state=2) END SUBROUTINE END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_reshape_ops.F000066400000000000000000001124521472627742600206650ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_reshape_ops !! communication routines to reshape / replicate / merge tall-and-skinny matrices. #:include "dbcsr_tas.fypp" USE dbcsr_block_access, ONLY: & dbcsr_put_block, dbcsr_reserve_blocks USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_init, dbcsr_data_new, dbcsr_data_release, & dbcsr_type_1d_to_2d, dbcsr_data_get_sizes, dbcsr_data_set_pointer USE dbcsr_data_methods_low, ONLY: & internal_data_allocate, internal_data_deallocate, dbcsr_get_data_p_2d_d, dbcsr_get_data_p_2d_s, & dbcsr_get_data_p_2d_z, dbcsr_get_data_p_2d_c USE dbcsr_data_types, ONLY: & dbcsr_data_obj, dbcsr_type_real_8, dbcsr_type_real_4, dbcsr_type_complex_8, dbcsr_type_complex_4 USE dbcsr_dist_methods, ONLY: & dbcsr_distribution_col_dist, dbcsr_distribution_row_dist USE dbcsr_dist_operations, ONLY: & dbcsr_get_stored_coordinates USE dbcsr_iterator_operations, ONLY: & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop USE dbcsr_methods, ONLY: & dbcsr_blk_column_size, dbcsr_blk_row_size USE dbcsr_operations, ONLY: & dbcsr_get_info, dbcsr_clear USE dbcsr_tas_base, ONLY: & dbcsr_tas_blk_sizes, dbcsr_tas_create, dbcsr_tas_distribution_new, dbcsr_tas_finalize, & dbcsr_tas_get_data_type, dbcsr_tas_get_stored_coordinates, dbcsr_tas_info, & dbcsr_tas_iterator_blocks_left, dbcsr_tas_iterator_next_block, dbcsr_tas_iterator_start, & dbcsr_tas_iterator_stop, dbcsr_tas_put_block, dbcsr_tas_reserve_blocks, & dbcsr_repl_get_stored_coordinates, dbcsr_tas_clear USE dbcsr_tas_types, ONLY: & dbcsr_tas_distribution_type, dbcsr_tas_iterator, dbcsr_tas_split_info, dbcsr_tas_type USE dbcsr_tas_global, ONLY: & dbcsr_tas_blk_size_arb, dbcsr_tas_blk_size_repl, dbcsr_tas_dist_arb, dbcsr_tas_dist_repl, & dbcsr_tas_distribution, dbcsr_tas_rowcol_data USE dbcsr_tas_split, ONLY: & colsplit, dbcsr_tas_get_split_info, rowsplit USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_iterator, dbcsr_type USE dbcsr_work_operations, ONLY: & dbcsr_finalize USE dbcsr_kinds, ONLY: & int_8, real_8, real_4 USE dbcsr_mpiwrap, ONLY: & mp_alltoall, mp_environ, mp_isend, mp_irecv, mp_waitall, mp_comm_type, mp_request_type USE dbcsr_tas_util, ONLY: & swap, index_unique #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_reshape_ops' PUBLIC :: & dbcsr_tas_merge, & dbcsr_tas_replicate, & dbcsr_tas_reshape TYPE block_buffer_type INTEGER :: nblock = -1 INTEGER(KIND=int_8), DIMENSION(:, :), ALLOCATABLE :: indx #:for dparam, dtype, dsuffix in dtype_float_list ${dtype}$, DIMENSION(:), ALLOCATABLE :: msg_${dsuffix}$ #:endfor INTEGER :: data_type = -1 INTEGER :: endpos = -1 END TYPE INTERFACE block_buffer_get_next_block MODULE PROCEDURE block_buffer_get_next_area_block #!for dparam, dtype, dsuffix in dtype_float_list !MODULE PROCEDURE block_buffer_get_next_block_${dsuffix}$ ! issue: ambiguous interface #!endfor END INTERFACE INTERFACE block_buffer_add_block MODULE PROCEDURE block_buffer_add_area_block #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE block_buffer_add_block_${dsuffix}$ #:endfor END INTERFACE CONTAINS RECURSIVE SUBROUTINE dbcsr_tas_reshape(matrix_in, matrix_out, summation, transposed, move_data) !! copy data (involves reshape) TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in, matrix_out LOGICAL, INTENT(IN), OPTIONAL :: summation !! whether matrix_out = matrix_out + matrix_in LOGICAL, INTENT(IN), OPTIONAL :: transposed LOGICAL, INTENT(IN), OPTIONAL :: move_data !! memory optimization: move data to matrix_out such that matrix_in is empty on return CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_reshape' INTEGER :: handle, handle2, iproc, mynode, nblock, & ndata, numnodes, bcount, nblk INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:, :) :: index_recv, blks_to_allocate INTEGER(KIND=int_8), DIMENSION(2) :: blk_index INTEGER, ALLOCATABLE, DIMENSION(:) :: num_blocks_recv, num_blocks_send, & num_entries_recv, num_entries_send, & num_rec, num_send TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array INTEGER, DIMENSION(2) :: blk_size LOGICAL :: tr, tr_in, move_prv TYPE(block_buffer_type), ALLOCATABLE, DIMENSION(:) :: buffer_recv, buffer_send TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_tas_iterator) :: iter TYPE(dbcsr_tas_split_info) :: info TYPE(mp_comm_type) :: mp_comm CALL timeset(routineN, handle) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_clear(matrix_out%matrix) ELSE CALL dbcsr_clear(matrix_out%matrix) END IF IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF IF (PRESENT(transposed)) THEN tr_in = transposed ELSE tr_in = .FALSE. END IF IF (.NOT. matrix_out%valid) THEN DBCSR_ABORT("can not reshape into invalid matrix") END IF info = dbcsr_tas_info(matrix_in) mp_comm = info%mp_comm CALL mp_environ(numnodes, mynode, mp_comm) ALLOCATE (buffer_send(0:numnodes - 1)) ALLOCATE (buffer_recv(0:numnodes - 1)) ALLOCATE (num_blocks_recv(0:numnodes - 1)) ALLOCATE (num_blocks_send(0:numnodes - 1)) ALLOCATE (num_entries_recv(0:numnodes - 1)) ALLOCATE (num_entries_send(0:numnodes - 1)) ALLOCATE (num_rec(0:2*numnodes - 1)) ALLOCATE (num_send(0:2*numnodes - 1)) num_send(:) = 0 ALLOCATE (req_array(1:numnodes, 4)) CALL dbcsr_tas_iterator_start(iter, matrix_in) CALL timeset(routineN//"_get_coord", handle2) DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_next_block(iter, blk_index(1), blk_index(2), nblock, transposed=tr, & row_size=blk_size(1), col_size=blk_size(2)) IF (tr_in) THEN CALL dbcsr_tas_get_stored_coordinates(matrix_out, blk_index(2), blk_index(1), iproc) ELSE CALL dbcsr_tas_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iproc) END IF num_send(2*iproc) = num_send(2*iproc) + PRODUCT(blk_size) num_send(2*iproc + 1) = num_send(2*iproc + 1) + 1 END DO CALL dbcsr_tas_iterator_stop(iter) CALL timestop(handle2) CALL timeset(routineN//"_alltoall", handle2) CALL mp_alltoall(num_send, num_rec, 2, mp_comm) CALL timestop(handle2) CALL timeset(routineN//"_buffer_fill", handle2) DO iproc = 0, numnodes - 1 num_entries_recv(iproc) = num_rec(2*iproc) num_blocks_recv(iproc) = num_rec(2*iproc + 1) num_entries_send(iproc) = num_send(2*iproc) num_blocks_send(iproc) = num_send(2*iproc + 1) CALL block_buffer_create(buffer_send(iproc), num_blocks_send(iproc), num_entries_send(iproc), & dbcsr_tas_get_data_type(matrix_in)) CALL block_buffer_create(buffer_recv(iproc), num_blocks_recv(iproc), num_entries_recv(iproc), & dbcsr_tas_get_data_type(matrix_in)) END DO CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(dbcsr_tas_get_data_type(matrix_in))) ! need to convert to 2d data type CALL dbcsr_tas_iterator_start(iter, matrix_in) DO WHILE (dbcsr_tas_iterator_blocks_left(iter)) CALL dbcsr_tas_iterator_next_block(iter, blk_index(1), blk_index(2), block, tr, & row_size=blk_size(1), col_size=blk_size(2)) DBCSR_ASSERT(tr .EQV. .FALSE.) IF (tr_in) THEN CALL dbcsr_tas_get_stored_coordinates(matrix_out, blk_index(2), blk_index(1), iproc) ELSE CALL dbcsr_tas_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iproc) END IF CALL block_buffer_add_block(buffer_send(iproc), blk_index, block, transposed=tr_in) END DO CALL dbcsr_tas_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) IF (move_prv) CALL dbcsr_tas_clear(matrix_in) CALL timestop(handle2) CALL timeset(routineN//"_communicate_buffer", handle2) CALL dbcsr_tas_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) DO iproc = 0, numnodes - 1 CALL block_buffer_destroy(buffer_send(iproc)) END DO CALL timestop(handle2) CALL timeset(routineN//"_buffer_obtain", handle2) nblk = SUM(num_blocks_recv) ALLOCATE (blks_to_allocate(nblk, 2)) bcount = 0 DO iproc = 0, numnodes - 1 CALL block_buffer_get_index(buffer_recv(iproc), index_recv) blks_to_allocate(bcount + 1:bcount + SIZE(index_recv, 1), :) = index_recv(:, :) bcount = bcount + SIZE(index_recv, 1) DEALLOCATE (index_recv) END DO CALL dbcsr_tas_reserve_blocks(matrix_out, blks_to_allocate(:, 1), blks_to_allocate(:, 2)) DEALLOCATE (blks_to_allocate) DO iproc = 0, numnodes - 1 ! First, we need to get the index to create block DO WHILE (block_buffer_blocks_left(buffer_recv(iproc))) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index) CALL dbcsr_tas_blk_sizes(matrix_out, blk_index(1), blk_index(2), blk_size(1), blk_size(2)) CALL internal_data_allocate(block%d, blk_size) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index, block) CALL dbcsr_tas_put_block(matrix_out, blk_index(1), blk_index(2), block, summation=summation) CALL internal_data_deallocate(block%d) END DO CALL block_buffer_destroy(buffer_recv(iproc)) END DO CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL timestop(handle2) CALL dbcsr_tas_finalize(matrix_out) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_replicate(matrix_in, info, matrix_out, nodata, move_data) !! Replicate matrix_in such that each submatrix of matrix_out is an exact copy of matrix_in TYPE(dbcsr_type), INTENT(INOUT) :: matrix_in TYPE(dbcsr_tas_split_info), INTENT(IN) :: info TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix_out LOGICAL, INTENT(IN), OPTIONAL :: nodata !! Don't copy data but create matrix_out LOGICAL, INTENT(IN), OPTIONAL :: move_data !! memory optimization: move data to matrix_out such that matrix_in is empty on return INTEGER :: data_type, nblkcols, nblkrows INTEGER, DIMENSION(2) :: pcoord, pdims INTEGER, DIMENSION(:), POINTER :: col_blk_size, col_dist, & row_blk_size, row_dist TYPE(dbcsr_distribution_obj) :: dbcsr_dist TYPE(dbcsr_tas_dist_arb), TARGET :: dir_dist TYPE(dbcsr_tas_dist_repl), TARGET :: repl_dist CLASS(dbcsr_tas_distribution), ALLOCATABLE :: col_dist_obj, row_dist_obj CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE :: row_bsize_obj, col_bsize_obj TYPE(dbcsr_tas_blk_size_repl), TARGET :: repl_blksize TYPE(dbcsr_tas_blk_size_arb), TARGET :: dir_blksize TYPE(dbcsr_tas_distribution_type) :: dist INTEGER :: numnodes, mynode TYPE(block_buffer_type), ALLOCATABLE, DIMENSION(:) :: buffer_recv, buffer_send INTEGER, ALLOCATABLE, DIMENSION(:) :: num_blocks_recv, num_blocks_send, & num_entries_recv, num_entries_send, & num_rec, num_send INTEGER, ALLOCATABLE, DIMENSION(:, :) :: blks_to_allocate INTEGER, DIMENSION(2) :: blk_size INTEGER, DIMENSION(2) :: blk_index INTEGER(KIND=int_8), DIMENSION(2) :: blk_index_i8 TYPE(dbcsr_iterator) :: iter INTEGER :: nblock, i, iproc, bcount, nblk INTEGER, DIMENSION(:), ALLOCATABLE :: iprocs LOGICAL :: tr, nodata_prv, move_prv INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:, :) :: index_recv INTEGER :: ndata TYPE(mp_comm_type) :: mp_comm TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array TYPE(dbcsr_data_obj) :: block CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_replicate' INTEGER :: handle, handle2 NULLIFY (col_blk_size, row_blk_size) CALL timeset(routineN, handle) IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF CALL dbcsr_get_info(matrix_in, distribution=dbcsr_dist, data_type=data_type, & nblkrows_total=nblkrows, nblkcols_total=nblkcols, & row_blk_size=row_blk_size, col_blk_size=col_blk_size) row_dist => dbcsr_distribution_row_dist(dbcsr_dist) col_dist => dbcsr_distribution_col_dist(dbcsr_dist) mp_comm = info%mp_comm CALL mp_environ(numnodes, mynode, mp_comm) CALL mp_environ(numnodes, pdims, pcoord, mp_comm) SELECT CASE (info%split_rowcol) CASE (rowsplit) repl_dist = dbcsr_tas_dist_repl(row_dist, pdims(1), nblkrows, info%ngroup, info%pgrid_split_size) dir_dist = dbcsr_tas_dist_arb(col_dist, pdims(2), INT(nblkcols, KIND=int_8)) repl_blksize = dbcsr_tas_blk_size_repl(row_blk_size, info%ngroup) dir_blksize = dbcsr_tas_blk_size_arb(col_blk_size) ALLOCATE (row_dist_obj, source=repl_dist) ALLOCATE (col_dist_obj, source=dir_dist) ALLOCATE (row_bsize_obj, source=repl_blksize) ALLOCATE (col_bsize_obj, source=dir_blksize) CASE (colsplit) dir_dist = dbcsr_tas_dist_arb(row_dist, pdims(1), INT(nblkrows, KIND=int_8)) repl_dist = dbcsr_tas_dist_repl(col_dist, pdims(2), nblkcols, info%ngroup, info%pgrid_split_size) dir_blksize = dbcsr_tas_blk_size_arb(row_blk_size) repl_blksize = dbcsr_tas_blk_size_repl(col_blk_size, info%ngroup) ALLOCATE (row_dist_obj, source=dir_dist) ALLOCATE (col_dist_obj, source=repl_dist) ALLOCATE (row_bsize_obj, source=dir_blksize) ALLOCATE (col_bsize_obj, source=repl_blksize) END SELECT CALL dbcsr_tas_distribution_new(dist, mp_comm, row_dist_obj, col_dist_obj, split_info=info) CALL dbcsr_tas_create(matrix_out, TRIM(matrix_in%name)//" replicated", & dist, data_type, row_bsize_obj, col_bsize_obj, own_dist=.TRUE.) IF (nodata_prv) THEN CALL dbcsr_tas_finalize(matrix_out) CALL timestop(handle) RETURN END IF ALLOCATE (buffer_send(0:numnodes - 1)) ALLOCATE (buffer_recv(0:numnodes - 1)) ALLOCATE (num_blocks_recv(0:numnodes - 1)) ALLOCATE (num_blocks_send(0:numnodes - 1)) ALLOCATE (num_entries_recv(0:numnodes - 1)) ALLOCATE (num_entries_send(0:numnodes - 1)) ALLOCATE (num_rec(0:2*numnodes - 1)) ALLOCATE (num_send(0:2*numnodes - 1)) num_send(:) = 0 ALLOCATE (req_array(1:numnodes, 4)) ALLOCATE (iprocs(info%ngroup)) CALL dbcsr_iterator_start(iter, matrix_in) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_index(1), blk_index(2), nblock, transposed=tr, & row_size=blk_size(1), col_size=blk_size(2)) CALL dbcsr_repl_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iprocs) DO i = 1, SIZE(iprocs) num_send(2*iprocs(i)) = num_send(2*iprocs(i)) + PRODUCT(blk_size) num_send(2*iprocs(i) + 1) = num_send(2*iprocs(i) + 1) + 1 END DO END DO CALL dbcsr_iterator_stop(iter) CALL timeset(routineN//"_alltoall", handle2) CALL mp_alltoall(num_send, num_rec, 2, mp_comm) CALL timestop(handle2) DO iproc = 0, numnodes - 1 num_entries_recv(iproc) = num_rec(2*iproc) num_blocks_recv(iproc) = num_rec(2*iproc + 1) num_entries_send(iproc) = num_send(2*iproc) num_blocks_send(iproc) = num_send(2*iproc + 1) CALL block_buffer_create(buffer_send(iproc), num_blocks_send(iproc), num_entries_send(iproc), & data_type) CALL block_buffer_create(buffer_recv(iproc), num_blocks_recv(iproc), num_entries_recv(iproc), & data_type) END DO CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(data_type)) CALL dbcsr_iterator_start(iter, matrix_in) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_index(1), blk_index(2), block, tr, & row_size=blk_size(1), col_size=blk_size(2)) CALL dbcsr_repl_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iprocs) DO i = 1, SIZE(iprocs) CALL block_buffer_add_block(buffer_send(iprocs(i)), INT(blk_index, KIND=int_8), block) END DO END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(block) IF (move_prv) CALL dbcsr_clear(matrix_in) CALL timeset(routineN//"_communicate_buffer", handle2) CALL dbcsr_tas_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) DO iproc = 0, numnodes - 1 CALL block_buffer_destroy(buffer_send(iproc)) END DO CALL timestop(handle2) nblk = SUM(num_blocks_recv) ALLOCATE (blks_to_allocate(nblk, 2)) bcount = 0 DO iproc = 0, numnodes - 1 CALL block_buffer_get_index(buffer_recv(iproc), index_recv) blks_to_allocate(bcount + 1:bcount + SIZE(index_recv, 1), :) = INT(index_recv(:, :)) bcount = bcount + SIZE(index_recv, 1) DEALLOCATE (index_recv) END DO CALL dbcsr_reserve_blocks(matrix_out%matrix, blks_to_allocate(:, 1), blks_to_allocate(:, 2)) DEALLOCATE (blks_to_allocate) DO iproc = 0, numnodes - 1 ! First, we need to get the index to create block DO WHILE (block_buffer_blocks_left(buffer_recv(iproc))) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index_i8) CALL dbcsr_tas_blk_sizes(matrix_out, blk_index_i8(1), blk_index_i8(2), blk_size(1), blk_size(2)) CALL internal_data_allocate(block%d, blk_size) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index_i8, block) CALL dbcsr_put_block(matrix_out%matrix, INT(blk_index_i8(1)), INT(blk_index_i8(2)), block) CALL internal_data_deallocate(block%d) END DO CALL block_buffer_destroy(buffer_recv(iproc)) END DO CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL dbcsr_tas_finalize(matrix_out) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_merge(matrix_out, matrix_in, summation, move_data) !! Merge submatrices of matrix_in to matrix_out by sum TYPE(dbcsr_type), INTENT(INOUT) :: matrix_out TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_in LOGICAL, INTENT(IN), OPTIONAL :: summation LOGICAL, INTENT(IN), OPTIONAL :: move_data !! memory optimization: move data to matrix_out such that matrix_in is empty on return CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_merge' INTEGER :: data_type, handle, handle2, iproc, & mynode, nblock, ndata, numnodes, nblk, bcount INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:, :) :: index_recv INTEGER(KIND=int_8), DIMENSION(2) :: blk_index_i8 INTEGER, ALLOCATABLE, DIMENSION(:) :: iprocs, num_blocks_recv, & num_blocks_send, num_entries_recv, & num_entries_send, num_rec, num_send INTEGER, ALLOCATABLE, DIMENSION(:, :) :: blks_to_allocate, blks_to_allocate_u INTEGER, DIMENSION(2) :: blk_index, blk_size LOGICAL :: tr, move_prv TYPE(block_buffer_type), ALLOCATABLE, DIMENSION(:) :: buffer_recv, buffer_send TYPE(dbcsr_data_obj) :: block TYPE(dbcsr_iterator) :: iter TYPE(dbcsr_tas_split_info) :: info TYPE(mp_comm_type) :: mp_comm TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array CALL timeset(routineN, handle) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_clear(matrix_out) ELSE CALL dbcsr_clear(matrix_out) END IF IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF data_type = dbcsr_tas_get_data_type(matrix_in) info = dbcsr_tas_info(matrix_in) CALL dbcsr_tas_get_split_info(info, mp_comm=mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) ALLOCATE (buffer_send(0:numnodes - 1)) ALLOCATE (buffer_recv(0:numnodes - 1)) ALLOCATE (num_blocks_recv(0:numnodes - 1)) ALLOCATE (num_blocks_send(0:numnodes - 1)) ALLOCATE (num_entries_recv(0:numnodes - 1)) ALLOCATE (num_entries_send(0:numnodes - 1)) ALLOCATE (num_rec(0:2*numnodes - 1)) ALLOCATE (num_send(0:2*numnodes - 1)) num_send(:) = 0 ALLOCATE (req_array(1:numnodes, 4)) ALLOCATE (iprocs(info%ngroup)) CALL dbcsr_iterator_start(iter, matrix_in%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_index(1), blk_index(2), nblock, transposed=tr, & row_size=blk_size(1), col_size=blk_size(2)) CALL dbcsr_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iproc) num_send(2*iproc) = num_send(2*iproc) + PRODUCT(blk_size) num_send(2*iproc + 1) = num_send(2*iproc + 1) + 1 END DO CALL dbcsr_iterator_stop(iter) CALL timeset(routineN//"_alltoall", handle2) CALL mp_alltoall(num_send, num_rec, 2, mp_comm) CALL timestop(handle2) DO iproc = 0, numnodes - 1 num_entries_recv(iproc) = num_rec(2*iproc) num_blocks_recv(iproc) = num_rec(2*iproc + 1) num_entries_send(iproc) = num_send(2*iproc) num_blocks_send(iproc) = num_send(2*iproc + 1) CALL block_buffer_create(buffer_send(iproc), num_blocks_send(iproc), num_entries_send(iproc), & data_type) CALL block_buffer_create(buffer_recv(iproc), num_blocks_recv(iproc), num_entries_recv(iproc), & data_type) END DO CALL dbcsr_data_init(block) CALL dbcsr_data_new(block, dbcsr_type_1d_to_2d(data_type)) CALL dbcsr_iterator_start(iter, matrix_in%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, blk_index(1), blk_index(2), block, tr, & row_size=blk_size(1), col_size=blk_size(2)) CALL dbcsr_get_stored_coordinates(matrix_out, blk_index(1), blk_index(2), iproc) CALL block_buffer_add_block(buffer_send(iproc), INT(blk_index, KIND=int_8), block) END DO CALL dbcsr_iterator_stop(iter) IF (move_prv) CALL dbcsr_tas_clear(matrix_in) CALL timeset(routineN//"_communicate_buffer", handle2) CALL dbcsr_tas_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) DO iproc = 0, numnodes - 1 CALL block_buffer_destroy(buffer_send(iproc)) END DO CALL timestop(handle2) nblk = SUM(num_blocks_recv) ALLOCATE (blks_to_allocate(nblk, 2)) bcount = 0 DO iproc = 0, numnodes - 1 CALL block_buffer_get_index(buffer_recv(iproc), index_recv) blks_to_allocate(bcount + 1:bcount + SIZE(index_recv, 1), :) = INT(index_recv(:, :)) bcount = bcount + SIZE(index_recv, 1) DEALLOCATE (index_recv) END DO CALL index_unique(blks_to_allocate, blks_to_allocate_u) CALL dbcsr_reserve_blocks(matrix_out, blks_to_allocate_u(:, 1), blks_to_allocate_u(:, 2)) DEALLOCATE (blks_to_allocate, blks_to_allocate_u) DO iproc = 0, numnodes - 1 ! First, we need to get the index to create block DO WHILE (block_buffer_blocks_left(buffer_recv(iproc))) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index_i8) blk_size(1) = dbcsr_blk_row_size(matrix_out, INT(blk_index_i8(1))) blk_size(2) = dbcsr_blk_column_size(matrix_out, INT(blk_index_i8(2))) CALL internal_data_allocate(block%d, blk_size) CALL block_buffer_get_next_block(buffer_recv(iproc), ndata, blk_index_i8, block) CALL dbcsr_put_block(matrix_out, INT(blk_index_i8(1)), INT(blk_index_i8(2)), block, summation=.TRUE.) CALL internal_data_deallocate(block%d) END DO CALL block_buffer_destroy(buffer_recv(iproc)) END DO CALL dbcsr_data_clear_pointer(block) CALL dbcsr_data_release(block) CALL dbcsr_finalize(matrix_out) CALL timestop(handle) END SUBROUTINE SUBROUTINE block_buffer_get_index(buffer, index) !! get all indices from buffer TYPE(block_buffer_type), INTENT(IN) :: buffer INTEGER(KIND=int_8), ALLOCATABLE, & DIMENSION(:, :), INTENT(OUT) :: index INTEGER, DIMENSION(2) :: indx_shape CHARACTER(LEN=*), PARAMETER :: routineN = 'block_buffer_get_index' INTEGER :: handle CALL timeset(routineN, handle) indx_shape = SHAPE(buffer%indx) - [0, 1] ALLOCATE (INDEX(indx_shape(1), indx_shape(2))) INDEX(:, :) = buffer%indx(1:indx_shape(1), 1:indx_shape(2)) CALL timestop(handle) END SUBROUTINE PURE FUNCTION block_buffer_blocks_left(buffer) !! how many blocks left in iterator TYPE(block_buffer_type), INTENT(IN) :: buffer LOGICAL :: block_buffer_blocks_left block_buffer_blocks_left = buffer%endpos .LT. buffer%nblock END FUNCTION SUBROUTINE block_buffer_create(buffer, nblock, ndata, data_type) !! Create block buffer for MPI communication. TYPE(block_buffer_type), INTENT(OUT) :: buffer !! block buffer INTEGER, INTENT(IN) :: nblock, ndata, data_type !! number of blocks !! total number of block entries buffer%nblock = nblock buffer%data_type = data_type buffer%endpos = 0 SELECT CASE (data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) ALLOCATE (buffer%msg_${dsuffix}$ (ndata)) #:endfor END SELECT ALLOCATE (buffer%indx(nblock, 3)) END SUBROUTINE SUBROUTINE block_buffer_destroy(buffer) TYPE(block_buffer_type), INTENT(INOUT) :: buffer SELECT CASE (buffer%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) DEALLOCATE (buffer%msg_${dsuffix}$) #:endfor END SELECT DEALLOCATE (buffer%indx) buffer%nblock = -1 buffer%data_type = -1 buffer%endpos = -1 END SUBROUTINE block_buffer_destroy SUBROUTINE block_buffer_add_area_block(buffer, index, block, transposed) TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER(KIND=int_8), DIMENSION(2), & INTENT(IN) :: index TYPE(dbcsr_data_obj), INTENT(IN) :: block LOGICAL, INTENT(IN), OPTIONAL :: transposed #:for dparam, dtype, dsuffix in dtype_float_list ${dtype}$, DIMENSION(:, :), POINTER :: block_${dsuffix}$ #:endfor SELECT CASE (buffer%data_type) #:for dparam, dtype, dsuffix, dsuffix_dbcsr in dtype_float_list_dbcsr CASE (${dparam}$) block_${dsuffix}$ => dbcsr_get_data_p_2d_${dsuffix_dbcsr}$ (block) CALL block_buffer_add_block_${dsuffix}$ (buffer, index, block_${dsuffix}$, transposed) #:endfor END SELECT END SUBROUTINE SUBROUTINE block_buffer_get_next_area_block(buffer, ndata, index, block, advance_iter) TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, INTENT(OUT) :: ndata INTEGER(KIND=int_8), DIMENSION(2), & INTENT(OUT) :: index TYPE(dbcsr_data_obj), INTENT(INOUT), OPTIONAL :: block LOGICAL, INTENT(IN), OPTIONAL :: advance_iter LOGICAL :: valid INTEGER, DIMENSION(2) :: sizes #:for dparam, dtype, dsuffix in dtype_float_list ${dtype}$, DIMENSION(:, :), POINTER :: data_${dsuffix}$ #:endfor IF (PRESENT(block)) THEN CALL dbcsr_data_get_sizes(block, sizes, valid) DBCSR_ASSERT(valid) CALL internal_data_deallocate(block%d) END IF SELECT CASE (buffer%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) IF (PRESENT(block)) THEN ALLOCATE (data_${dsuffix}$ (sizes(1), sizes(2))) CALL block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, data_${dsuffix}$, advance_iter=advance_iter) CALL dbcsr_data_set_pointer(block, data_${dsuffix}$) ELSE CALL block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, advance_iter=advance_iter) END IF #:endfor END SELECT END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE block_buffer_add_block_${dsuffix}$ (buffer, index, block, transposed) !! insert a block into block buffer (at current iterator position) TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER(KIND=int_8), DIMENSION(2), & INTENT(IN) :: index !! index of block ${dtype}$, DIMENSION(:, :), INTENT(IN) :: block !! block LOGICAL, INTENT(IN), OPTIONAL :: transposed INTEGER(KIND=int_8), DIMENSION(2) :: index_prv LOGICAL :: tr INTEGER :: p INTEGER :: ndata INTEGER :: p_data IF (PRESENT(transposed)) THEN tr = transposed ELSE tr = .FALSE. END IF index_prv(:) = index(:) IF (tr) THEN CALL swap(index_prv) END IF ndata = PRODUCT(SHAPE(block)) DBCSR_ASSERT(buffer%data_type .EQ. ${dparam}$) p = buffer%endpos IF (p .EQ. 0) THEN p_data = 0 ELSE p_data = INT(buffer%indx(p, 3)) END IF IF (tr) THEN buffer%msg_${dsuffix}$ (p_data + 1:p_data + ndata) = RESHAPE(TRANSPOSE(block), [ndata]) ELSE buffer%msg_${dsuffix}$ (p_data + 1:p_data + ndata) = RESHAPE(block, [ndata]) END IF buffer%indx(p + 1, 1:2) = index_prv(:) IF (p > 0) THEN buffer%indx(p + 1, 3) = buffer%indx(p, 3) + INT(ndata, KIND=int_8) ELSE buffer%indx(p + 1, 3) = INT(ndata, KIND=int_8) END IF buffer%endpos = buffer%endpos + 1 END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, block, advance_iter) !! get next block from buffer. Iterator is advanced only if block is retrieved or advance_iter. TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, INTENT(OUT) :: ndata INTEGER(KIND=int_8), DIMENSION(2), & INTENT(OUT) :: index ${dtype}$, DIMENSION(:, :), INTENT(OUT), OPTIONAL :: block LOGICAL, INTENT(IN), OPTIONAL :: advance_iter INTEGER :: p, p_data LOGICAL :: do_advance do_advance = .FALSE. IF (PRESENT(advance_iter)) THEN do_advance = advance_iter ELSE IF (PRESENT(block)) THEN do_advance = .TRUE. END IF DBCSR_ASSERT(buffer%data_type .EQ. ${dparam}$) p = buffer%endpos IF (p .EQ. 0) THEN p_data = 0 ELSE p_data = INT(buffer%indx(p, 3)) END IF IF (p > 0) THEN ndata = INT(buffer%indx(p + 1, 3) - buffer%indx(p, 3)) ELSE ndata = INT(buffer%indx(p + 1, 3)) END IF index(:) = buffer%indx(p + 1, 1:2) IF (PRESENT(block)) THEN block(:, :) = RESHAPE(buffer%msg_${dsuffix}$ (p_data + 1:p_data + ndata), SHAPE(block)) END IF IF (do_advance) buffer%endpos = buffer%endpos + 1 END SUBROUTINE #:endfor SUBROUTINE dbcsr_tas_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) !! communicate buffer TYPE(mp_comm_type), INTENT(IN) :: mp_comm TYPE(block_buffer_type), DIMENSION(0:), INTENT(INOUT) :: buffer_recv, buffer_send TYPE(mp_request_type), DIMENSION(:, :), INTENT(OUT) :: req_array INTEGER :: iproc, mynode, numnodes, rec_counter, & send_counter INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_communicate_buffer' CALL timeset(routineN, handle) CALL mp_environ(numnodes, mynode, mp_comm) IF (numnodes > 1) THEN send_counter = 0 rec_counter = 0 DO iproc = 0, numnodes - 1 IF (buffer_recv(iproc)%nblock > 0) THEN rec_counter = rec_counter + 1 CALL mp_irecv(buffer_recv(iproc)%indx, iproc, mp_comm, req_array(rec_counter, 3), tag=4) SELECT CASE (buffer_recv(iproc)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL mp_irecv(buffer_recv(iproc)%msg_${dsuffix}$, iproc, mp_comm, req_array(rec_counter, 4), tag=7) #:endfor END SELECT END IF END DO DO iproc = 0, numnodes - 1 IF (buffer_send(iproc)%nblock > 0) THEN send_counter = send_counter + 1 CALL mp_isend(buffer_send(iproc)%indx, iproc, mp_comm, req_array(send_counter, 1), tag=4) SELECT CASE (buffer_recv(iproc)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL mp_isend(buffer_send(iproc)%msg_${dsuffix}$, iproc, mp_comm, req_array(send_counter, 2), tag=7) #:endfor END SELECT END IF END DO IF (send_counter > 0) THEN CALL mp_waitall(req_array(1:send_counter, 1:2)) END IF IF (rec_counter > 0) THEN CALL mp_waitall(req_array(1:rec_counter, 3:4)) END IF ELSE IF (buffer_recv(0)%nblock > 0) THEN buffer_recv(0)%indx(:, :) = buffer_send(0)%indx(:, :) SELECT CASE (buffer_recv(0)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) buffer_recv(0)%msg_${dsuffix}$ (:) = buffer_send(0)%msg_${dsuffix}$ (:) #:endfor END SELECT END IF END IF CALL timestop(handle) END SUBROUTINE END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_split.F000066400000000000000000000620431472627742600175100ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_split !! methods to split tall-and-skinny matrices along longest dimension. !! Basically, we are splitting process grid and each subgrid holds its own DBCSR matrix. USE dbcsr_tas_types, ONLY: & dbcsr_tas_distribution_type, dbcsr_tas_split_info USE dbcsr_tas_global, ONLY: & dbcsr_tas_distribution USE dbcsr_tas_util, ONLY: & swap USE dbcsr_toollib, ONLY: & sort USE dbcsr_kinds, ONLY: & int_8 USE dbcsr_mpiwrap, ONLY: & mp_bcast, mp_cart_create, mp_comm_dup, mp_comm_free, mp_comm_split_direct, mp_dims_create, mp_environ, mp_comm_type USE dbcsr_kinds, ONLY: & real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: & block_index_global_to_local, & block_index_local_to_global, & colsplit, & dbcsr_tas_get_split_info, & dbcsr_tas_info_hold, & dbcsr_tas_mp_comm, & dbcsr_tas_mp_dims, & dbcsr_tas_release_info, & dbcsr_tas_create_split, & dbcsr_tas_create_split_rows_or_cols, & dbcsr_tas_set_strict_split, & group_to_mrowcol, & group_to_world_proc_map, & rowsplit, & world_to_group_proc_map, & accept_pgrid_dims, & default_nsplit_accept_ratio, & default_pdims_accept_ratio CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_split' INTEGER, PARAMETER :: rowsplit = 1, colsplit = 2 REAL(real_8), PARAMETER :: default_pdims_accept_ratio = 1.2_real_8 REAL(real_8), PARAMETER :: default_nsplit_accept_ratio = 3.0_real_8 INTERFACE dbcsr_tas_mp_comm MODULE PROCEDURE dbcsr_tas_mp_comm MODULE PROCEDURE dbcsr_tas_mp_comm_from_matrix_sizes END INTERFACE CONTAINS SUBROUTINE dbcsr_tas_create_split_rows_or_cols(split_info, mp_comm, ngroup, igroup, split_rowcol, own_comm) !! split mpi grid by rows or columns TYPE(dbcsr_tas_split_info), INTENT(OUT) :: split_info TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! global mpi communicator with a 2d cartesian grid INTEGER, INTENT(INOUT) :: ngroup !! number of groups INTEGER, INTENT(IN) :: igroup, split_rowcol !! my group ID !! split rows or columns LOGICAL, INTENT(IN), OPTIONAL :: own_comm !! Whether split_info should own communicator INTEGER :: & igroup_check, iproc, iproc_group, iproc_group_check, numproc, & numproc_group, numproc_group_check, handle INTEGER, DIMENSION(2) :: pcoord, pcoord_group, pdims, pdims_group LOGICAL :: to_assert, own_comm_prv TYPE(mp_comm_type) :: mp_comm_group CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_create_split_rows_or_cols' CALL timeset(routineN, handle) IF (PRESENT(own_comm)) THEN own_comm_prv = own_comm ELSE own_comm_prv = .FALSE. END IF IF (own_comm_prv) THEN split_info%mp_comm = mp_comm ELSE CALL mp_comm_dup(mp_comm, split_info%mp_comm) END IF split_info%igroup = igroup split_info%split_rowcol = split_rowcol CALL mp_comm_split_direct(mp_comm, mp_comm_group, igroup) CALL mp_environ(numproc, iproc, mp_comm) CALL mp_environ(numproc, pdims, pcoord, mp_comm) split_info%pdims = pdims CALL mp_environ(numproc_group, iproc_group, mp_comm_group) IF (iproc == 0) THEN to_assert = MOD(numproc_group, pdims(MOD(split_rowcol, 2) + 1)) == 0 DBCSR_ASSERT(to_assert) split_info%pgrid_split_size = numproc_group/pdims(MOD(split_rowcol, 2) + 1) END IF CALL mp_bcast(split_info%pgrid_split_size, 0, split_info%mp_comm) ngroup = (pdims(split_rowcol) + split_info%pgrid_split_size - 1)/split_info%pgrid_split_size split_info%ngroup = ngroup split_info%group_size = split_info%pgrid_split_size*pdims(MOD(split_rowcol, 2) + 1) CALL world_to_group_proc_map(iproc, pdims, split_rowcol, split_info%pgrid_split_size, igroup_check, pdims_group, iproc_group) IF (igroup_check .NE. split_info%igroup) THEN DBCSR_ABORT('inconsistent subgroups') END IF CALL mp_cart_create(mp_comm_group, 2, pdims_group, pcoord_group, split_info%mp_comm_group) CALL mp_environ(numproc_group_check, iproc_group_check, split_info%mp_comm_group) DBCSR_ASSERT(iproc_group_check .EQ. iproc_group) CALL mp_comm_free(mp_comm_group) ALLOCATE (split_info%refcount) split_info%refcount = 1 CALL timestop(handle) END SUBROUTINE FUNCTION dbcsr_tas_mp_comm(mp_comm, split_rowcol, nsplit) !! Create default cartesian process grid that is consistent with default split heuristic !! of dbcsr_tas_create_split !! \return new communicator TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER, INTENT(IN) :: split_rowcol INTEGER, INTENT(IN) :: nsplit TYPE(mp_comm_type) :: dbcsr_tas_mp_comm CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_mp_comm' INTEGER :: handle, iproc, numproc INTEGER, DIMENSION(2) :: myploc, npdims CALL timeset(routineN, handle) CALL mp_environ(numproc, iproc, mp_comm) npdims = dbcsr_tas_mp_dims(numproc, split_rowcol, nsplit) CALL mp_cart_create(mp_comm, 2, npdims, myploc, dbcsr_tas_mp_comm) CALL timestop(handle) END FUNCTION FUNCTION dbcsr_tas_mp_dims(numproc, split_rowcol, nsplit) !! Get optimal process grid dimensions consistent with dbcsr_tas_create_split INTEGER, INTENT(IN) :: numproc INTEGER, INTENT(IN) :: split_rowcol INTEGER, INTENT(IN) :: nsplit INTEGER, DIMENSION(2) :: dbcsr_tas_mp_dims INTEGER :: nsplit_opt INTEGER :: group_size INTEGER, DIMENSION(2) :: group_dims nsplit_opt = get_opt_nsplit(numproc, nsplit, split_pgrid=.FALSE.) group_size = numproc/nsplit_opt group_dims(:) = 0 CALL mp_dims_create(group_size, group_dims) ! here we choose order of group dims s.t. a split factor < nsplit_opt is favoured w.r.t. ! optimal subgrid dimensions SELECT CASE (split_rowcol) CASE (rowsplit) group_dims = [MINVAL(group_dims), MAXVAL(group_dims)] CASE (colsplit) group_dims = [MAXVAL(group_dims), MINVAL(group_dims)] END SELECT SELECT CASE (split_rowcol) CASE (rowsplit) dbcsr_tas_mp_dims(:) = [group_dims(1)*nsplit_opt, group_dims(2)] CASE (colsplit) dbcsr_tas_mp_dims(:) = [group_dims(1), group_dims(2)*nsplit_opt] END SELECT END FUNCTION FUNCTION get_opt_nsplit(numproc, nsplit, split_pgrid, pdim_nonsplit) !! Heuristic to get good split factor for a given process grid OR a given number of processes !! \return split factor consistent with process grid or number of processes INTEGER, INTENT(IN) :: numproc, nsplit !! total number of processes or (if split_pgrid) process grid dimension to split !! Desired split factor LOGICAL, INTENT(IN) :: split_pgrid !! whether to split process grid INTEGER, INTENT(IN), OPTIONAL :: pdim_nonsplit !! if split_pgrid: other process grid dimension INTEGER, ALLOCATABLE, DIMENSION(:) :: nsplit_list, nsplit_list_square, nsplit_list_accept INTEGER :: lb, ub, count, count_square, count_accept, split, & minpos, get_opt_nsplit INTEGER, DIMENSION(2) :: dims_sub DBCSR_ASSERT(nsplit > 0) IF (split_pgrid) THEN DBCSR_ASSERT(PRESENT(pdim_nonsplit)) END IF lb = CEILING(REAL(nsplit, real_8)/default_nsplit_accept_ratio) ub = FLOOR(REAL(nsplit, real_8)*default_nsplit_accept_ratio) IF (ub < lb) ub = lb ALLOCATE (nsplit_list(1:ub - lb + 1), nsplit_list_square(1:ub - lb + 1), nsplit_list_accept(1:ub - lb + 1)) count = 0 count_square = 0 count_accept = 0 DO split = lb, ub IF (MOD(numproc, split) == 0) THEN count = count + 1 nsplit_list(count) = split dims_sub = 0 IF (.NOT. split_pgrid) THEN CALL mp_dims_create(numproc/split, dims_sub) ELSE dims_sub = [numproc/split, pdim_nonsplit] END IF IF (dims_sub(1) == dims_sub(2)) THEN count_square = count_square + 1 nsplit_list_square(count_square) = split count_accept = count_accept + 1 nsplit_list_accept(count_accept) = split ELSEIF (accept_pgrid_dims(dims_sub, relative=.FALSE.)) THEN count_accept = count_accept + 1 nsplit_list_accept(count_accept) = split END IF END IF END DO IF (count_square > 0) THEN minpos = MINLOC(ABS(nsplit_list_square(1:count_square) - nsplit), DIM=1) get_opt_nsplit = nsplit_list_square(minpos) ELSEIF (count_accept > 0) THEN minpos = MINLOC(ABS(nsplit_list_accept(1:count_accept) - nsplit), DIM=1) get_opt_nsplit = nsplit_list_accept(minpos) ELSEIF (count > 0) THEN minpos = MINLOC(ABS(nsplit_list(1:count) - nsplit), DIM=1) get_opt_nsplit = nsplit_list(minpos) ELSE get_opt_nsplit = nsplit DO WHILE (MOD(numproc, get_opt_nsplit) .NE. 0) get_opt_nsplit = get_opt_nsplit - 1 END DO END IF END FUNCTION FUNCTION dbcsr_tas_mp_comm_from_matrix_sizes(mp_comm, nblkrows, nblkcols) RESULT(mp_comm_new) !! Derive optimal cartesian process grid from matrix sizes. This ensures optimality for !! dense matrices only TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER(KIND=int_8), INTENT(IN) :: nblkrows, nblkcols !! total number of block rows !! total number of block columns INTEGER :: nsplit, split_rowcol TYPE(mp_comm_type) :: mp_comm_new !! MPI communicator IF (nblkrows >= nblkcols) THEN split_rowcol = rowsplit nsplit = INT((nblkrows - 1)/nblkcols + 1) ELSE split_rowcol = colsplit nsplit = INT((nblkcols - 1)/nblkrows + 1) END IF mp_comm_new = dbcsr_tas_mp_comm(mp_comm, split_rowcol, nsplit) END FUNCTION SUBROUTINE dbcsr_tas_create_split(split_info, mp_comm, split_rowcol, nsplit, own_comm, opt_nsplit) !! Split Cartesian process grid using a default split heuristic. TYPE(dbcsr_tas_split_info), INTENT(OUT) :: split_info !! object storing all data corresponding to split, submatrices and parallelization TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! MPI communicator with associated cartesian grid INTEGER, INTENT(IN) :: split_rowcol !! split rows or columns INTEGER, INTENT(IN) :: nsplit !! desired split factor, set to 0 if split factor of exactly 1 is required LOGICAL, INTENT(IN), OPTIONAL :: own_comm !! whether split_info should own communicator LOGICAL, INTENT(IN), OPTIONAL :: opt_nsplit !! whether nsplit should be optimized to process grid CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_create_split' INTEGER :: & handle, iproc, numproc, igroup, nsplit_opt, pdim_split, pdim_nonsplit INTEGER, DIMENSION(2) :: pcoord, pdims, pdims_group LOGICAL :: opt_nsplit_prv CALL timeset(routineN, handle) IF (PRESENT(opt_nsplit)) THEN opt_nsplit_prv = opt_nsplit ELSE opt_nsplit_prv = .TRUE. END IF DBCSR_ASSERT(nsplit > 0) CALL mp_environ(numproc, iproc, mp_comm) CALL mp_environ(numproc, pdims, pcoord, mp_comm) SELECT CASE (split_rowcol) CASE (rowsplit) pdim_split = pdims(1) pdim_nonsplit = pdims(2) CASE (colsplit) pdim_split = pdims(2) pdim_nonsplit = pdims(1) END SELECT IF (opt_nsplit_prv) THEN nsplit_opt = get_opt_nsplit(pdim_split, nsplit, split_pgrid=.TRUE., pdim_nonsplit=pdim_nonsplit) ELSE IF (MOD(pdims(split_rowcol), nsplit) .NE. 0) THEN DBCSR_ABORT("Split factor does not divide process grid dimension") END IF nsplit_opt = nsplit END IF pdims_group = pdims pdims_group(split_rowcol) = pdims_group(split_rowcol)/nsplit_opt igroup = pcoord(split_rowcol)/pdims_group(split_rowcol) CALL dbcsr_tas_create_split_rows_or_cols(split_info, mp_comm, nsplit_opt, igroup, split_rowcol, own_comm=own_comm) IF (nsplit > 0) THEN ALLOCATE (split_info%ngroup_opt, SOURCE=nsplit) END IF CALL timestop(handle) END SUBROUTINE FUNCTION accept_pgrid_dims(dims, relative) !! Whether to accept proposed process grid dimensions (based on ratio of dimensions) INTEGER, DIMENSION(2), INTENT(IN) :: dims LOGICAL, INTENT(IN) :: relative INTEGER, DIMENSION(2) :: dims_opt LOGICAL :: accept_pgrid_dims IF (relative) THEN dims_opt = 0 CALL mp_dims_create(PRODUCT(dims), dims_opt) accept_pgrid_dims = (MAXVAL(REAL(dims, real_8))/MAXVAL(dims_opt) .LT. default_pdims_accept_ratio) ELSE accept_pgrid_dims = (MAXVAL(REAL(dims, real_8))/MINVAL(dims) .LT. default_pdims_accept_ratio**2) END IF END FUNCTION SUBROUTINE dbcsr_tas_get_split_info(info, mp_comm, nsplit, igroup, mp_comm_group, split_rowcol, pgrid_offset) !! Get info on split TYPE(dbcsr_tas_split_info), INTENT(IN) :: info TYPE(mp_comm_type), INTENT(OUT), OPTIONAL :: mp_comm, mp_comm_group INTEGER, INTENT(OUT), OPTIONAL :: nsplit, igroup, & split_rowcol !! communicator (global process grid) !! split factor !! which group do I belong to !! subgroup communicator (group-local process grid) !! split rows or columns INTEGER, DIMENSION(2), INTENT(OUT), OPTIONAL :: pgrid_offset !! group-local offset in process grid IF (PRESENT(mp_comm)) mp_comm = info%mp_comm IF (PRESENT(mp_comm_group)) mp_comm_group = info%mp_comm_group IF (PRESENT(split_rowcol)) split_rowcol = info%split_rowcol IF (PRESENT(igroup)) igroup = info%igroup IF (PRESENT(nsplit)) nsplit = info%ngroup IF (PRESENT(pgrid_offset)) THEN SELECT CASE (info%split_rowcol) CASE (rowsplit) pgrid_offset(:) = [info%igroup*info%pgrid_split_size, 0] CASE (colsplit) pgrid_offset(:) = [0, info%igroup*info%pgrid_split_size] END SELECT END IF END SUBROUTINE SUBROUTINE dbcsr_tas_release_info(split_info) TYPE(dbcsr_tas_split_info), INTENT(INOUT) :: split_info LOGICAL :: abort abort = .FALSE. IF (.NOT. ASSOCIATED(split_info%refcount)) THEN abort = .TRUE. ELSEIF (split_info%refcount < 1) THEN abort = .TRUE. END IF IF (abort) THEN DBCSR_ABORT("can not destroy non-existing split_info") END IF split_info%refcount = split_info%refcount - 1 IF (split_info%refcount == 0) THEN CALL mp_comm_free(split_info%mp_comm_group) CALL mp_comm_free(split_info%mp_comm) DEALLOCATE (split_info%refcount) END IF split_info%pdims = 0 IF (ALLOCATED(split_info%ngroup_opt)) DEALLOCATE (split_info%ngroup_opt) END SUBROUTINE SUBROUTINE dbcsr_tas_info_hold(split_info) TYPE(dbcsr_tas_split_info), INTENT(IN) :: split_info INTEGER, POINTER :: ref IF (split_info%refcount < 1) THEN DBCSR_ABORT("can not hold non-existing split_info") END IF ref => split_info%refcount ref = ref + 1 END SUBROUTINE SUBROUTINE world_to_group_proc_map(iproc, pdims, split_rowcol, pgrid_split_size, igroup, & pdims_group, iproc_group) !! map global process info to group INTEGER, INTENT(IN) :: iproc !! global process ID INTEGER, DIMENSION(2), INTENT(IN) :: pdims !! global process dimensions INTEGER, INTENT(IN) :: split_rowcol, pgrid_split_size !! split rows or column !! how many process rows/cols per group INTEGER, INTENT(OUT) :: igroup !! group ID INTEGER, DIMENSION(2), INTENT(OUT), OPTIONAL :: pdims_group !! local process grid dimensions INTEGER, INTENT(OUT), OPTIONAL :: iproc_group !! group local process ID INTEGER, DIMENSION(2) :: pcoord, pcoord_group IF (PRESENT(iproc_group)) THEN DBCSR_ASSERT(PRESENT(pdims_group)) END IF pcoord = [iproc/pdims(2), MOD(iproc, pdims(2))] igroup = pcoord(split_rowcol)/pgrid_split_size SELECT CASE (split_rowcol) CASE (rowsplit) IF (PRESENT(pdims_group)) pdims_group = [pgrid_split_size, pdims(2)] IF (PRESENT(iproc_group)) pcoord_group = [MOD(pcoord(1), pgrid_split_size), pcoord(2)] CASE (colsplit) IF (PRESENT(pdims_group)) pdims_group = [pdims(1), pgrid_split_size] IF (PRESENT(iproc_group)) pcoord_group = [pcoord(1), MOD(pcoord(2), pgrid_split_size)] END SELECT IF (PRESENT(iproc_group)) iproc_group = pcoord_group(1)*pdims_group(2) + pcoord_group(2) END SUBROUTINE SUBROUTINE group_to_world_proc_map(iproc, pdims, split_rowcol, pgrid_split_size, & igroup, iproc_group) !! map local process info to global info INTEGER, INTENT(OUT) :: iproc !! global process id INTEGER, DIMENSION(2), INTENT(IN) :: pdims !! global process grid dimensions INTEGER, INTENT(IN) :: split_rowcol, pgrid_split_size, & igroup, iproc_group !! split rows or column !! how many process rows/cols per group !! group ID !! local process ID INTEGER, DIMENSION(2) :: pcoord, pcoord_group, pdims_group SELECT CASE (split_rowcol) CASE (rowsplit) pdims_group = [pgrid_split_size, pdims(2)] CASE (colsplit) pdims_group = [pdims(1), pgrid_split_size] END SELECT pcoord_group = [iproc_group/pdims_group(2), MOD(iproc_group, pdims_group(2))] SELECT CASE (split_rowcol) CASE (rowsplit) pcoord = [igroup*pgrid_split_size + pcoord_group(1), pcoord_group(2)] CASE (colsplit) pcoord = [pcoord_group(1), igroup*pgrid_split_size + pcoord_group(2)] END SELECT iproc = pcoord(1)*pdims(2) + pcoord(2) END SUBROUTINE SUBROUTINE block_index_local_to_global(info, dist, row_group, column_group, & row, column) !! map group local block index to global matrix index TYPE(dbcsr_tas_split_info), INTENT(IN) :: info TYPE(dbcsr_tas_distribution_type), INTENT(IN) :: dist INTEGER, INTENT(IN), OPTIONAL :: row_group, column_group !! group local row block index !! group local column block index INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: row, column !! global block row !! global block column SELECT CASE (info%split_rowcol) CASE (rowsplit) ASSOCIATE (rows => dist%local_rowcols) IF (PRESENT(row)) row = rows(row_group) IF (PRESENT(column)) column = column_group END ASSOCIATE CASE (colsplit) ASSOCIATE (cols => dist%local_rowcols) IF (PRESENT(row)) row = row_group IF (PRESENT(column)) column = cols(column_group) END ASSOCIATE END SELECT END SUBROUTINE SUBROUTINE block_index_global_to_local(info, dist, row, column, row_group, column_group) !! map global block index to group local index TYPE(dbcsr_tas_split_info), INTENT(IN) :: info TYPE(dbcsr_tas_distribution_type), INTENT(IN) :: dist INTEGER(KIND=int_8), INTENT(IN), OPTIONAL :: row, column INTEGER, INTENT(OUT), OPTIONAL :: row_group, column_group SELECT CASE (info%split_rowcol) CASE (rowsplit) IF (PRESENT(row_group)) row_group = i8_bsearch(dist%local_rowcols, row) IF (PRESENT(column_group)) column_group = INT(column) CASE (colsplit) IF (PRESENT(row_group)) row_group = INT(row) IF (PRESENT(column_group)) column_group = i8_bsearch(dist%local_rowcols, column) END SELECT END SUBROUTINE FUNCTION i8_bsearch(array, el, l_index, u_index) result(res) !! binary search for 8-byte integers INTEGER(KIND=int_8), intent(in) :: array(:) INTEGER(KIND=int_8), intent(in) :: el INTEGER, INTENT(in), OPTIONAL :: l_index, u_index INTEGER :: res, lindex, uindex, aindex lindex = 1 uindex = size(array) if (present(l_index)) lindex = l_index if (present(u_index)) uindex = u_index DO WHILE (lindex <= uindex) aindex = (lindex + uindex)/2 IF (array(aindex) < el) THEN lindex = aindex + 1 ELSE uindex = aindex - 1 END IF END DO res = lindex END FUNCTION SUBROUTINE group_to_mrowcol(info, rowcol_dist, igroup, rowcols) !! maps a process subgroup to matrix rows/columns TYPE(dbcsr_tas_split_info), INTENT(IN) :: info CLASS(dbcsr_tas_distribution), INTENT(IN) :: rowcol_dist INTEGER, INTENT(IN) :: igroup !! group ID INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: rowcols !! rows/ columns on this group INTEGER, DIMENSION(0:info%pgrid_split_size - 1) :: nrowcols_group INTEGER :: pcoord, nrowcols, count, pcoord_group INTEGER, DIMENSION(:), ALLOCATABLE :: sort_indices nrowcols_group(:) = 0 DO pcoord = igroup*info%pgrid_split_size, (igroup + 1)*info%pgrid_split_size - 1 pcoord_group = pcoord - igroup*info%pgrid_split_size nrowcols_group(pcoord_group) = SIZE(rowcol_dist%rowcols(pcoord)) END DO nrowcols = SUM(nrowcols_group) ALLOCATE (rowcols(nrowcols)) count = 0 DO pcoord = igroup*info%pgrid_split_size, (igroup + 1)*info%pgrid_split_size - 1 pcoord_group = pcoord - igroup*info%pgrid_split_size rowcols(count + 1:count + nrowcols_group(pcoord_group)) = rowcol_dist%rowcols(pcoord) count = count + nrowcols_group(pcoord_group) END DO ALLOCATE (sort_indices(nrowcols)) CALL sort(rowcols, nrowcols, sort_indices) END SUBROUTINE SUBROUTINE dbcsr_tas_set_strict_split(info) !! freeze current split factor such that it is never changed during multiplication TYPE(dbcsr_tas_split_info), INTENT(INOUT) :: info info%strict_split = [.TRUE., .TRUE.] END SUBROUTINE END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_test.F000066400000000000000000000542501472627742600173350ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_test !! testing infrastructure for tall-and-skinny matrices USE dbcsr_types, ONLY: dbcsr_type_real_8 USE dbcsr_data_methods, ONLY: dbcsr_scalar USE dbcsr_methods, ONLY: & dbcsr_release, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_row_block_sizes, dbcsr_col_block_sizes, & dbcsr_mp_release, dbcsr_distribution_release USE dbcsr_multiply_api, ONLY: dbcsr_multiply USE dbcsr_tas_base, ONLY: & dbcsr_tas_convert_to_dbcsr, dbcsr_tas_create, dbcsr_tas_distribution_new, & dbcsr_tas_finalize, dbcsr_tas_get_stored_coordinates, dbcsr_tas_nblkcols_total, & dbcsr_tas_nblkrows_total, dbcsr_tas_put_block, dbcsr_tas_info USE dbcsr_tas_types, ONLY: dbcsr_tas_distribution_type, & dbcsr_tas_type USE dbcsr_tas_global, ONLY: dbcsr_tas_blk_size_arb, & dbcsr_tas_dist_cyclic, & dbcsr_tas_default_distvec USE dbcsr_tas_mm, ONLY: dbcsr_tas_multiply USE dbcsr_tas_split, ONLY: dbcsr_tas_mp_comm, & dbcsr_tas_get_split_info USE dbcsr_tas_util, ONLY: dbcsr_mp_environ, & invert_transpose_flag USE dbcsr_types, ONLY: & dbcsr_type, dbcsr_distribution_obj, dbcsr_mp_obj, dbcsr_no_transpose, dbcsr_transpose, & dbcsr_type_no_symmetry USE dbcsr_kinds, ONLY: int_8, & real_8 USE dbcsr_mpiwrap, ONLY: mp_environ, & mp_cart_create, & mp_comm_free, mp_comm_type USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_finalize USE dbcsr_dist_util, ONLY: dbcsr_checksum USE dbcsr_operations, ONLY: dbcsr_maxabs, & dbcsr_add USE dbcsr_transformations, ONLY: dbcsr_complete_redistribute USE dbcsr_blas_operations, ONLY: & set_larnv_seed #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: & dbcsr_tas_benchmark_mm, & dbcsr_tas_checksum, & dbcsr_tas_random_bsizes, & dbcsr_tas_setup_test_matrix, & dbcsr_tas_test_mm, & dbcsr_tas_reset_randmat_seed INTEGER, SAVE :: randmat_counter = 0 INTEGER, PARAMETER, PRIVATE :: rand_seed_init = 12341313 CONTAINS SUBROUTINE dbcsr_tas_setup_test_matrix(matrix, mp_comm_out, mp_comm, nrows, ncols, rbsizes, cbsizes, & !! Setup tall-and-skinny matrix for testing dist_splitsize, name, sparsity, reuse_comm) TYPE(dbcsr_tas_type), INTENT(OUT) :: matrix TYPE(mp_comm_type), INTENT(OUT) :: mp_comm_out TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER(KIND=int_8), INTENT(IN) :: nrows, ncols INTEGER, DIMENSION(nrows), INTENT(IN) :: rbsizes INTEGER, DIMENSION(ncols), INTENT(IN) :: cbsizes INTEGER, DIMENSION(2), INTENT(IN) :: dist_splitsize CHARACTER(len=*), INTENT(IN) :: name REAL(KIND=real_8), INTENT(IN) :: sparsity LOGICAL, INTENT(IN), OPTIONAL :: reuse_comm INTEGER :: col_size, max_col_size, max_nze, & max_row_size, mynode, node_holds_blk, & numnodes, nze, row_size INTEGER(KIND=int_8) :: col, col_s, row, row_s, nrow, ncol INTEGER, DIMENSION(2) :: pcoord, pdims LOGICAL :: reuse_comm_prv, tr REAL(KIND=real_8), DIMENSION(1) :: rn REAL(KIND=real_8), ALLOCATABLE, DIMENSION(:, :) :: values TYPE(dbcsr_tas_blk_size_arb) :: cbsize_obj, rbsize_obj TYPE(dbcsr_tas_dist_cyclic) :: col_dist_obj, row_dist_obj TYPE(dbcsr_tas_distribution_type) :: dist CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_tas_setup_test_matrix' INTEGER :: handle INTEGER, DIMENSION(4) :: iseed, jseed ! we don't reserve blocks prior to putting them, so this time is meaningless and should not ! be considered in benchmark! CALL timeset(routineN, handle) ! Check that the counter was initialised (or has not overflowed) DBCSR_ASSERT(randmat_counter .NE. 0) ! the counter goes into the seed. Every new call gives a new random matrix randmat_counter = randmat_counter + 1 IF (PRESENT(reuse_comm)) THEN reuse_comm_prv = reuse_comm ELSE reuse_comm_prv = .FALSE. END IF IF (reuse_comm_prv) THEN mp_comm_out = mp_comm ELSE mp_comm_out = dbcsr_tas_mp_comm(mp_comm, nrows, ncols) END IF CALL mp_environ(numnodes, mynode, mp_comm_out) CALL mp_environ(numnodes, pdims, pcoord, mp_comm_out) row_dist_obj = dbcsr_tas_dist_cyclic(dist_splitsize(1), pdims(1), nrows) col_dist_obj = dbcsr_tas_dist_cyclic(dist_splitsize(2), pdims(2), ncols) rbsize_obj = dbcsr_tas_blk_size_arb(rbsizes) cbsize_obj = dbcsr_tas_blk_size_arb(cbsizes) CALL dbcsr_tas_distribution_new(dist, mp_comm_out, row_dist_obj, col_dist_obj) CALL dbcsr_tas_create(matrix, name, dist=dist, data_type=dbcsr_type_real_8, & row_blk_size=rbsize_obj, col_blk_size=cbsize_obj, own_dist=.TRUE.) max_row_size = MAXVAL(rbsizes) max_col_size = MAXVAL(cbsizes) max_nze = max_row_size*max_col_size nrow = dbcsr_tas_nblkrows_total(matrix) ncol = dbcsr_tas_nblkcols_total(matrix) ALLOCATE (values(max_row_size, max_col_size)) CALL set_larnv_seed(7, 42, 3, 42, randmat_counter, jseed) DO row = 1, dbcsr_tas_nblkrows_total(matrix) DO col = 1, dbcsr_tas_nblkcols_total(matrix) CALL dlarnv(1, jseed, 1, rn) IF (rn(1) .LT. sparsity) THEN tr = .FALSE. row_s = row; col_s = col CALL dbcsr_tas_get_stored_coordinates(matrix, row_s, col_s, node_holds_blk) IF (node_holds_blk .EQ. mynode) THEN row_size = rbsize_obj%data(row_s) col_size = cbsize_obj%data(col_s) nze = row_size*col_size CALL set_larnv_seed(INT(row_s), INT(nrow), INT(col_s), INT(ncol), randmat_counter, iseed) CALL dlarnv(1, iseed, max_nze, values) CALL dbcsr_tas_put_block(matrix, row_s, col_s, values(1:row_size, 1:col_size)) END IF END IF END DO END DO CALL dbcsr_tas_finalize(matrix) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_tas_benchmark_mm(transa, transb, transc, matrix_a, matrix_b, matrix_c, compare_dbcsr, filter_eps, io_unit) !! Benchmark routine. Due to random sparsity (as opposed to structured sparsity pattern), this !! may not be representative for actual applications. CHARACTER(LEN=1), INTENT(IN) :: transa, transb, transc TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_a, matrix_b, matrix_c REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER, INTENT(IN), OPTIONAL :: io_unit LOGICAL, INTENT(IN) :: compare_dbcsr INTEGER :: handle1, handle2 TYPE(dbcsr_type) :: dbcsr_a, dbcsr_b, dbcsr_c, & dbcsr_a_mm, dbcsr_b_mm, dbcsr_c_mm TYPE(mp_comm_type) :: mp_comm, comm_dbcsr TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cd_a, cd_b, cd_c, & rd_a, rd_b, rd_c TYPE(dbcsr_mp_obj) :: mp_environ_tmp INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: row_blk_size, col_blk_size IF (PRESENT(io_unit)) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A)") "starting tall-and-skinny benchmark" END IF END IF CALL timeset("benchmark_tas_mm", handle1) CALL dbcsr_tas_multiply(transa, transb, transc, dbcsr_scalar(1.0_real_8), matrix_a, matrix_b, & dbcsr_scalar(0.0_real_8), matrix_c, & filter_eps=filter_eps, unit_nr=io_unit) CALL timestop(handle1) IF (PRESENT(io_unit)) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A)") "tall-and-skinny benchmark completed" END IF END IF IF (compare_dbcsr) THEN CALL dbcsr_tas_convert_to_dbcsr(matrix_a, dbcsr_a) CALL dbcsr_tas_convert_to_dbcsr(matrix_b, dbcsr_b) CALL dbcsr_tas_convert_to_dbcsr(matrix_c, dbcsr_c) CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix_a), mp_comm=mp_comm) npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, comm_dbcsr) ALLOCATE (rd_a(dbcsr_nblkrows_total(dbcsr_a))); ALLOCATE (cd_a(dbcsr_nblkcols_total(dbcsr_a))) ALLOCATE (rd_b(dbcsr_nblkrows_total(dbcsr_b))); ALLOCATE (cd_b(dbcsr_nblkcols_total(dbcsr_b))) ALLOCATE (rd_c(dbcsr_nblkrows_total(dbcsr_c))); ALLOCATE (cd_c(dbcsr_nblkcols_total(dbcsr_c))) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_a)), npdims(1), dbcsr_row_block_sizes(dbcsr_a), rd_a) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_a)), npdims(2), dbcsr_col_block_sizes(dbcsr_a), cd_a) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_b)), npdims(1), dbcsr_row_block_sizes(dbcsr_b), rd_b) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_b)), npdims(2), dbcsr_col_block_sizes(dbcsr_b), cd_b) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_c)), npdims(1), dbcsr_row_block_sizes(dbcsr_c), rd_c) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_c)), npdims(2), dbcsr_col_block_sizes(dbcsr_c), cd_c) mp_environ_tmp = dbcsr_mp_environ(comm_dbcsr) CALL dbcsr_distribution_new(dist_a, mp_environ_tmp, rd_a, cd_a, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_b, mp_environ_tmp, rd_b, cd_b, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_c, mp_environ_tmp, rd_c, cd_c, reuse_arrays=.TRUE.) CALL dbcsr_mp_release(mp_environ_tmp) row_blk_size => dbcsr_row_block_sizes(dbcsr_a) col_blk_size => dbcsr_col_block_sizes(dbcsr_a) CALL dbcsr_create(matrix=dbcsr_a_mm, name=dbcsr_a%name, dist=dist_a, matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_size, col_blk_size=col_blk_size, & data_type=dbcsr_type_real_8) row_blk_size => dbcsr_row_block_sizes(dbcsr_b) col_blk_size => dbcsr_col_block_sizes(dbcsr_b) CALL dbcsr_create(matrix=dbcsr_b_mm, name=dbcsr_b%name, dist=dist_b, matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_size, col_blk_size=col_blk_size, & data_type=dbcsr_type_real_8) row_blk_size => dbcsr_row_block_sizes(dbcsr_c) col_blk_size => dbcsr_col_block_sizes(dbcsr_c) CALL dbcsr_create(matrix=dbcsr_c_mm, name=dbcsr_c%name, dist=dist_c, matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_size, col_blk_size=col_blk_size, & data_type=dbcsr_type_real_8) CALL dbcsr_finalize(dbcsr_a_mm) CALL dbcsr_finalize(dbcsr_b_mm) CALL dbcsr_finalize(dbcsr_c_mm) CALL dbcsr_complete_redistribute(dbcsr_a, dbcsr_a_mm) CALL dbcsr_complete_redistribute(dbcsr_b, dbcsr_b_mm) IF (PRESENT(io_unit)) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A)") "starting dbcsr benchmark" END IF END IF CALL timeset("benchmark_dbcsr_mm", handle2) CALL dbcsr_multiply(transa, transb, dbcsr_scalar(1.0_real_8), dbcsr_a_mm, dbcsr_b_mm, & dbcsr_scalar(0.0_real_8), dbcsr_c_mm, filter_eps=filter_eps) CALL timestop(handle2) IF (PRESENT(io_unit)) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A)") "dbcsr benchmark completed" END IF END IF CALL dbcsr_release(dbcsr_a) CALL dbcsr_release(dbcsr_b) CALL dbcsr_release(dbcsr_c) CALL dbcsr_release(dbcsr_a_mm) CALL dbcsr_release(dbcsr_b_mm) CALL dbcsr_release(dbcsr_c_mm) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_distribution_release(dist_c) CALL mp_comm_free(comm_dbcsr) END IF END SUBROUTINE SUBROUTINE dbcsr_tas_test_mm(transa, transb, transc, matrix_a, matrix_b, matrix_c, filter_eps, unit_nr, log_verbose) !! Test tall-and-skinny matrix multiplication for accuracy CHARACTER(LEN=1), INTENT(IN) :: transa, transb, transc TYPE(dbcsr_tas_type), INTENT(INOUT) :: matrix_a, matrix_b, matrix_c INTEGER, INTENT(IN) :: unit_nr LOGICAL, INTENT(IN), OPTIONAL :: log_verbose REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps CHARACTER(LEN=1) :: transa_prv, transb_prv INTEGER :: io_unit, mynode, & numnodes INTEGER, DIMENSION(2) :: myploc, npdims INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: cd_a, cd_b, cd_c, & rd_a, rd_b, rd_c REAL(KIND=real_8) :: norm, rc_cs, sq_cs TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_mp_obj) :: mp_environ_tmp TYPE(dbcsr_type) :: dbcsr_a, dbcsr_a_mm, dbcsr_b, & dbcsr_b_mm, dbcsr_c, dbcsr_c_mm, & dbcsr_c_mm_check TYPE(mp_comm_type) :: comm_dbcsr, mp_comm REAL(KIND=real_8), PARAMETER :: test_tol = 1.0E-10_real_8 CALL dbcsr_tas_get_split_info(dbcsr_tas_info(matrix_a), mp_comm=mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) io_unit = -1 IF (mynode .EQ. 0) io_unit = unit_nr CALL dbcsr_tas_multiply(transa, transb, transc, dbcsr_scalar(1.0_real_8), matrix_a, matrix_b, & dbcsr_scalar(0.0_real_8), matrix_c, & filter_eps=filter_eps, unit_nr=io_unit, log_verbose=log_verbose, optimize_dist=.TRUE.) CALL dbcsr_tas_convert_to_dbcsr(matrix_a, dbcsr_a) CALL dbcsr_tas_convert_to_dbcsr(matrix_b, dbcsr_b) CALL dbcsr_tas_convert_to_dbcsr(matrix_c, dbcsr_c) npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, comm_dbcsr) ALLOCATE (rd_a(dbcsr_nblkrows_total(dbcsr_a))); ALLOCATE (cd_a(dbcsr_nblkcols_total(dbcsr_a))) ALLOCATE (rd_b(dbcsr_nblkrows_total(dbcsr_b))); ALLOCATE (cd_b(dbcsr_nblkcols_total(dbcsr_b))) ALLOCATE (rd_c(dbcsr_nblkrows_total(dbcsr_c))); ALLOCATE (cd_c(dbcsr_nblkcols_total(dbcsr_c))) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_a)), npdims(1), dbcsr_row_block_sizes(dbcsr_a), rd_a) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_a)), npdims(2), dbcsr_col_block_sizes(dbcsr_a), cd_a) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_b)), npdims(1), dbcsr_row_block_sizes(dbcsr_b), rd_b) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_b)), npdims(2), dbcsr_col_block_sizes(dbcsr_b), cd_b) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkrows_total(dbcsr_c)), npdims(1), dbcsr_row_block_sizes(dbcsr_c), rd_c) CALL dbcsr_tas_default_distvec(INT(dbcsr_nblkcols_total(dbcsr_c)), npdims(2), dbcsr_col_block_sizes(dbcsr_c), cd_c) mp_environ_tmp = dbcsr_mp_environ(comm_dbcsr) CALL dbcsr_distribution_new(dist_a, mp_environ_tmp, rd_a, cd_a, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_b, mp_environ_tmp, rd_b, cd_b, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_c, mp_environ_tmp, rd_c, cd_c, reuse_arrays=.TRUE.) CALL dbcsr_mp_release(mp_environ_tmp) CALL dbcsr_create(matrix=dbcsr_a_mm, name="matrix a", dist=dist_a, matrix_type=dbcsr_type_no_symmetry, & row_blk_size_obj=dbcsr_a%row_blk_size, col_blk_size_obj=dbcsr_a%col_blk_size, & data_type=dbcsr_type_real_8) CALL dbcsr_create(matrix=dbcsr_b_mm, name="matrix b", dist=dist_b, matrix_type=dbcsr_type_no_symmetry, & row_blk_size_obj=dbcsr_b%row_blk_size, col_blk_size_obj=dbcsr_b%col_blk_size, & data_type=dbcsr_type_real_8) CALL dbcsr_create(matrix=dbcsr_c_mm, name="matrix c", dist=dist_c, matrix_type=dbcsr_type_no_symmetry, & row_blk_size_obj=dbcsr_c%row_blk_size, col_blk_size_obj=dbcsr_c%col_blk_size, & data_type=dbcsr_type_real_8) CALL dbcsr_create(matrix=dbcsr_c_mm_check, name="matrix c check", dist=dist_c, matrix_type=dbcsr_type_no_symmetry, & row_blk_size_obj=dbcsr_c%row_blk_size, col_blk_size_obj=dbcsr_c%col_blk_size, & data_type=dbcsr_type_real_8) CALL dbcsr_finalize(dbcsr_a_mm) CALL dbcsr_finalize(dbcsr_b_mm) CALL dbcsr_finalize(dbcsr_c_mm) CALL dbcsr_finalize(dbcsr_c_mm_check) CALL dbcsr_complete_redistribute(dbcsr_a, dbcsr_a_mm) CALL dbcsr_complete_redistribute(dbcsr_b, dbcsr_b_mm) CALL dbcsr_complete_redistribute(dbcsr_c, dbcsr_c_mm_check) transa_prv = transa; transb_prv = transb IF (transc == dbcsr_no_transpose) THEN CALL dbcsr_multiply(transa_prv, transb_prv, dbcsr_scalar(1.0_real_8), & dbcsr_a_mm, dbcsr_b_mm, dbcsr_scalar(0.0_real_8), dbcsr_c_mm, filter_eps=filter_eps) ELSEIF (transc == dbcsr_transpose) THEN CALL invert_transpose_flag(transa_prv) CALL invert_transpose_flag(transb_prv) CALL dbcsr_multiply(transb_prv, transa_prv, dbcsr_scalar(1.0_real_8), & dbcsr_b_mm, dbcsr_a_mm, dbcsr_scalar(0.0_real_8), dbcsr_c_mm, filter_eps=filter_eps) END IF sq_cs = dbcsr_checksum(dbcsr_c_mm) rc_cs = dbcsr_checksum(dbcsr_c_mm_check) CALL dbcsr_add(dbcsr_c_mm_check, dbcsr_c_mm, -1.0_real_8, 1.0_real_8) norm = dbcsr_maxabs(dbcsr_c_mm_check) IF (io_unit > 0) THEN IF (ABS(norm) .GT. test_tol) THEN WRITE (io_unit, '(A, A, A, A, A, 1X, A)') TRIM(matrix_a%matrix%name), transa, ' X ', TRIM(matrix_b%matrix%name), & transb, 'failed!' WRITE (io_unit, "(A,1X,E9.2,1X,E9.2)") "checksums", sq_cs, rc_cs WRITE (io_unit, "(A,1X,E9.2)") "difference norm", norm DBCSR_ABORT("") ELSE WRITE (io_unit, '(A, A, A, A, A, 1X, A)') TRIM(matrix_a%matrix%name), transa, ' X ', TRIM(matrix_b%matrix%name), & transb, 'passed!' WRITE (io_unit, "(A,1X,E9.2,1X,E9.2)") "checksums", sq_cs, rc_cs WRITE (io_unit, "(A,1X,E9.2)") "difference norm", norm END IF END IF CALL dbcsr_release(dbcsr_a) CALL dbcsr_release(dbcsr_a_mm) CALL dbcsr_release(dbcsr_b) CALL dbcsr_release(dbcsr_b_mm) CALL dbcsr_release(dbcsr_c) CALL dbcsr_release(dbcsr_c_mm) CALL dbcsr_release(dbcsr_c_mm_check) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_distribution_release(dist_c) CALL mp_comm_free(comm_dbcsr) END SUBROUTINE FUNCTION dbcsr_tas_checksum(matrix, local, pos) !! Calculate checksum of tall-and-skinny matrix consistent with dbcsr_checksum TYPE(dbcsr_tas_type), INTENT(IN) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: local, pos TYPE(dbcsr_type) :: dbcsr_m REAL(KIND=real_8) :: dbcsr_tas_checksum CALL dbcsr_tas_convert_to_dbcsr(matrix, dbcsr_m) dbcsr_tas_checksum = dbcsr_checksum(dbcsr_m, local, pos) CALL dbcsr_release(dbcsr_m) END FUNCTION SUBROUTINE dbcsr_tas_random_bsizes(sizes, repeat, block_sizes) !! Create random block sizes INTEGER, DIMENSION(:), INTENT(IN) :: sizes INTEGER, INTENT(IN) :: repeat INTEGER, DIMENSION(:), INTENT(OUT) :: block_sizes INTEGER :: d, size_i DO d = 1, SIZE(block_sizes) size_i = MOD((d - 1)/repeat, SIZE(sizes)) + 1 block_sizes(d) = sizes(size_i) END DO END SUBROUTINE SUBROUTINE dbcsr_tas_reset_randmat_seed() !! Reset the seed used for generating random matrices to default value randmat_counter = rand_seed_init END SUBROUTINE END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_types.F000066400000000000000000000132221472627742600175140ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_types !! DBCSR tall-and-skinny base types. !! Mostly wrappers around existing DBCSR routines. USE dbcsr_tas_global, ONLY: & dbcsr_tas_distribution, dbcsr_tas_rowcol_data USE dbcsr_types, ONLY: & dbcsr_distribution_obj, dbcsr_iterator, dbcsr_type USE dbcsr_kinds, ONLY: int_8 USE dbcsr_data_types, ONLY: dbcsr_scalar_type USE dbcsr_mpiwrap, ONLY: mp_comm_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_types' PUBLIC :: & dbcsr_tas_distribution_type, & dbcsr_tas_iterator, & dbcsr_tas_split_info, & dbcsr_tas_type, & dbcsr_tas_mm_storage ! info on MPI Cartesian grid that is split on MPI subgroups. ! info on distribution of matrix rows / columns to different subgroups. TYPE dbcsr_tas_split_info TYPE(mp_comm_type) :: mp_comm = mp_comm_type() ! global communicator INTEGER, DIMENSION(2) :: pdims = -1 ! dimensions of process grid INTEGER :: igroup = -1 ! which subgroup do I belong to INTEGER :: ngroup = -1 ! how many groups in total INTEGER :: split_rowcol = -1 ! split row or column? INTEGER :: pgrid_split_size = -1 ! how many process rows/cols in subgroups INTEGER :: group_size = -1 ! group size (how many cores) of subgroups TYPE(mp_comm_type) :: mp_comm_group = mp_comm_type() ! sub communicator INTEGER, ALLOCATABLE :: ngroup_opt ! optimal number of groups (split factor) LOGICAL, DIMENSION(2) :: strict_split = [.FALSE., .FALSE.] ! if .true., split factor should not be modified (2 parameters for current and general settings) INTEGER, POINTER :: refcount => NULL() ! lightweight reference counting for communicators END TYPE TYPE dbcsr_tas_distribution_type #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_tas_split_info) :: info = dbcsr_tas_split_info(ngroup_opt=NULL()) #else TYPE(dbcsr_tas_split_info) :: info = dbcsr_tas_split_info() #endif TYPE(dbcsr_distribution_obj) :: dbcsr_dist = dbcsr_distribution_obj() CLASS(dbcsr_tas_distribution), ALLOCATABLE :: row_dist CLASS(dbcsr_tas_distribution), ALLOCATABLE :: col_dist INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:) :: local_rowcols END TYPE ! storage for batched matrix multiplication TYPE dbcsr_tas_mm_storage TYPE(dbcsr_tas_type), POINTER :: store_batched => NULL() ! intermediate replicated matrix TYPE(dbcsr_tas_type), POINTER :: store_batched_repl => NULL() ! intermediate replicated matrix LOGICAL :: batched_out = .FALSE. ! whether replicated matrix has been changed in mm and should be copied to actual matrix LOGICAL :: batched_trans = .FALSE. #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_scalar_type) :: batched_beta #else TYPE(dbcsr_scalar_type) :: batched_beta = dbcsr_scalar_type() #endif END TYPE ! type for tall-and-skinny matrices TYPE dbcsr_tas_type #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_tas_distribution_type) :: dist #else TYPE(dbcsr_tas_distribution_type) :: dist = dbcsr_tas_distribution_type() #endif CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE :: row_blk_size CLASS(dbcsr_tas_rowcol_data), ALLOCATABLE :: col_blk_size TYPE(dbcsr_type) :: matrix = dbcsr_type() ! matrix on subgroup INTEGER(KIND=int_8) :: nblkrows = -1_int_8 ! total number of rows INTEGER(KIND=int_8) :: nblkcols = -1_int_8 ! total number of columns INTEGER(KIND=int_8) :: nblkrowscols_split = -1_int_8 ! nblkrows or nblkcols depending on which is splitted INTEGER(KIND=int_8) :: nfullrows = -1_int_8 ! total number of full (not blocked) rows INTEGER(KIND=int_8) :: nfullcols = -1_int_8 ! total number of full (not blocked) columns LOGICAL :: valid = .FALSE. ! has been created? ! storage and flags for batched matrix multiplication INTEGER :: do_batched = 0 ! state flag for batched multiplication TYPE(dbcsr_tas_mm_storage), ALLOCATABLE :: mm_storage ! storage for batched processing of matrix matrix multiplication. LOGICAL :: has_opt_pgrid = .FALSE. ! whether pgrid was automatically optimized END TYPE TYPE dbcsr_tas_iterator #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_tas_split_info) :: info = dbcsr_tas_split_info(ngroup_opt=NULL()) TYPE(dbcsr_tas_distribution_type) :: dist #else TYPE(dbcsr_tas_split_info) :: info = dbcsr_tas_split_info() TYPE(dbcsr_tas_distribution_type) :: dist = dbcsr_tas_distribution_type() #endif TYPE(dbcsr_iterator) :: iter = dbcsr_iterator() END TYPE dbcsr_tas_iterator END MODULE dbcsr-2.8.0/src/tas/dbcsr_tas_util.F000066400000000000000000000134011472627742600173240ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tas_util !! often used utilities for tall-and-skinny matrices USE dbcsr_mp_methods, ONLY: dbcsr_mp_new USE dbcsr_types, ONLY: dbcsr_mp_obj, & dbcsr_transpose, & dbcsr_no_transpose USE dbcsr_kinds, ONLY: int_8 USE dbcsr_mpiwrap, ONLY: mp_cart_rank, & mp_environ, mp_comm_type USE dbcsr_index_operations, ONLY: dbcsr_sort_indices #include "base/dbcsr_base_uses.f90" #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) USE libxsmm, ONLY: libxsmm_diff # define PURE_ARRAY_EQ #else # define PURE_ARRAY_EQ PURE #endif IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tas_util' PUBLIC :: & array_eq, & dbcsr_mp_environ, & index_unique, & invert_transpose_flag, & swap INTERFACE swap MODULE PROCEDURE swap_i8 MODULE PROCEDURE swap_i END INTERFACE INTERFACE array_eq MODULE PROCEDURE array_eq_i8 MODULE PROCEDURE array_eq_i END INTERFACE CONTAINS FUNCTION dbcsr_mp_environ(mp_comm) !! Create a dbcsr mp environment from communicator TYPE(mp_comm_type), INTENT(IN) :: mp_comm TYPE(dbcsr_mp_obj) :: dbcsr_mp_environ INTEGER :: mynode, numnodes, pcol, prow INTEGER, ALLOCATABLE, DIMENSION(:, :) :: pgrid INTEGER, DIMENSION(2) :: coord, mycoord, npdims CALL mp_environ(numnodes, npdims, mycoord, mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 coord = (/prow, pcol/) CALL mp_cart_rank(mp_comm, coord, pgrid(prow, pcol)) END DO END DO DBCSR_ASSERT(mynode == pgrid(mycoord(1), mycoord(2))) CALL dbcsr_mp_new(dbcsr_mp_environ, mp_comm, pgrid, mynode, numnodes, mycoord(1), mycoord(2)) END FUNCTION SUBROUTINE swap_i8(arr) INTEGER(KIND=int_8), DIMENSION(2), INTENT(INOUT) :: arr INTEGER(KIND=int_8) :: tmp tmp = arr(1) arr(1) = arr(2) arr(2) = tmp END SUBROUTINE SUBROUTINE swap_i(arr) INTEGER, DIMENSION(2), INTENT(INOUT) :: arr INTEGER :: tmp tmp = arr(1) arr(1) = arr(2) arr(2) = tmp END SUBROUTINE SUBROUTINE index_unique(index_in, index_out) !! Get all unique elements in index_in INTEGER, DIMENSION(:, :), INTENT(IN) :: index_in INTEGER, ALLOCATABLE, & DIMENSION(:, :), INTENT(OUT) :: index_out INTEGER :: blk, count, orig_size INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_tmp INTEGER, DIMENSION(2) :: prev_index INTEGER, DIMENSION(1:SIZE(index_in, 1) & , 1:SIZE(index_in, 2)) :: index_sorted orig_size = SIZE(index_in, 1) ALLOCATE (index_tmp(orig_size, 2)) index_sorted(:, :) = index_in(:, :) CALL dbcsr_sort_indices(orig_size, index_sorted(:, 1), index_sorted(:, 2)) count = 0 prev_index(:) = [0, 0] DO blk = 1, orig_size IF (ANY(index_sorted(blk, :) .NE. prev_index(:))) THEN count = count + 1 index_tmp(count, :) = index_sorted(blk, :) prev_index(:) = index_sorted(blk, :) END IF END DO ALLOCATE (index_out(count, 2)) index_out(:, :) = index_tmp(1:count, :) END SUBROUTINE SUBROUTINE invert_transpose_flag(trans_flag) CHARACTER(LEN=1), INTENT(INOUT) :: trans_flag IF (trans_flag == dbcsr_transpose) THEN trans_flag = dbcsr_no_transpose ELSEIF (trans_flag == dbcsr_no_transpose) THEN trans_flag = dbcsr_transpose END IF END SUBROUTINE PURE_ARRAY_EQ FUNCTION array_eq_i(arr1, arr2) INTEGER, DIMENSION(:), INTENT(IN) :: arr1, arr2 LOGICAL :: array_eq_i #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) array_eq_i = .NOT. libxsmm_diff(arr1, arr2) #else array_eq_i = .FALSE. IF (SIZE(arr1) .EQ. SIZE(arr2)) array_eq_i = ALL(arr1 == arr2) #endif END FUNCTION PURE_ARRAY_EQ FUNCTION array_eq_i8(arr1, arr2) INTEGER(KIND=int_8), DIMENSION(:), INTENT(IN) :: arr1, arr2 LOGICAL :: array_eq_i8 #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) array_eq_i8 = .NOT. libxsmm_diff(arr1, arr2) #else array_eq_i8 = .FALSE. IF (SIZE(arr1) .EQ. SIZE(arr2)) array_eq_i8 = ALL(arr1 == arr2) #endif END FUNCTION END MODULE dbcsr-2.8.0/src/tensors/000077500000000000000000000000001472627742600151235ustar00rootroot00000000000000dbcsr-2.8.0/src/tensors/PACKAGE000066400000000000000000000002711472627742600161010ustar00rootroot00000000000000{ "description": "block-sparse tensor framework on top of DBCSR", "archive": "libdbcsr", "requires": ["../base","../mpi", "../ops", "../", "../utils", "../tas", "../data", "../dist"] } dbcsr-2.8.0/src/tensors/dbcsr_allocate_wrap.F000066400000000000000000000073471472627742600212370ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_allocate_wrap !! Wrapper for allocating, copying and reshaping arrays. !! @todo: with fortran 2008 support, this should be replaced by plain ALLOCATE !! @note in particular ALLOCATE(..., SOURCE=...) does not work in gcc 5.4.0, see also !! https://gcc.gnu.org/bugzilla/show_bug.cgi?id=44672 #:include "dbcsr_tensor.fypp" #:set maxdim = fortran_max_ndim USE dbcsr_kinds, ONLY: ${uselist(dtype_float_prec)}$ #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: allocate_any INTERFACE allocate_any #:for dparam, dtype, dsuffix in dtype_all_list #:for dim in range(1, maxdim+1) MODULE PROCEDURE allocate_${dim}$d_${dsuffix}$ #:endfor #:endfor END INTERFACE CONTAINS #:for dparam, dtype, dsuffix in dtype_all_list #:for dim in range(1, maxdim+1) SUBROUTINE allocate_${dim}$d_${dsuffix}$ (array, shape_spec, source, order) !! Allocate array according to shape_spec. Possibly assign array from source. !! @note this does not fully replace Fortran RESHAPE intrinsic since source and target array must !! have same rank. ${dtype}$, DIMENSION(${shape_colon(dim)}$), ALLOCATABLE, INTENT(OUT) :: array !! target array. INTEGER, DIMENSION(${dim}$), INTENT(IN), OPTIONAL :: shape_spec !! shape of array to be allocated. If shape is not specified, it is derived from source. ${dtype}$, DIMENSION(${shape_colon(dim)}$), INTENT(IN), OPTIONAL :: source !! source array to be copied to target array, must have same rank as target array. INTEGER, DIMENSION(${dim}$), INTENT(IN), OPTIONAL :: order !! in which order to copy source to array (same convention as RESHAPE intrinsic). INTEGER, DIMENSION(${dim}$) :: shape_prv IF (PRESENT(shape_spec)) THEN IF (PRESENT(order)) THEN shape_prv(order) = shape_spec ELSE shape_prv = shape_spec END IF ELSEIF (PRESENT(source)) THEN IF (PRESENT(order)) THEN shape_prv(order) = SHAPE(source) ELSE shape_prv = SHAPE(source) END IF ELSE DBCSR_ABORT("either source or shape_spec must be present") END IF IF (PRESENT(source)) THEN IF (PRESENT(order)) THEN ALLOCATE (array(${arrlist("shape_prv", nmax=dim)}$)) array(${shape_colon(dim)}$) = RESHAPE(source, shape_prv, order=order) ELSE ALLOCATE (array(${arrlist("shape_prv", nmax=dim)}$), source=source) END IF ELSE ALLOCATE (array(${arrlist("shape_prv", nmax=dim)}$)) END IF END SUBROUTINE #:endfor #:endfor END MODULE dbcsr-2.8.0/src/tensors/dbcsr_array_list_methods.F000066400000000000000000000250771472627742600223160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_array_list_methods !! Representation of arbitrary number of 1d integer arrays with arbitrary sizes. !! This is needed for generic handling of dimension-specific tensor quantities (such as block index). #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_tensor_index, ONLY: dbcsr_t_inverse_order USE dbcsr_allocate_wrap, ONLY: allocate_any #include "base/dbcsr_base_uses.f90" #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) USE libxsmm, ONLY: libxsmm_diff # define PURE_ARRAY_EQ #else # define PURE_ARRAY_EQ PURE #endif IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_array_list_methods' PUBLIC :: & array_eq_i, & array_list, & array_offsets, & array_sublist, & create_array_list, & destroy_array_list, & get_array_elements, & get_arrays, & get_ith_array, & number_of_arrays, & reorder_arrays, & sizes_of_arrays, & sum_of_arrays, & check_equal TYPE array_list INTEGER, DIMENSION(:), ALLOCATABLE :: col_data INTEGER, DIMENSION(:), ALLOCATABLE :: ptr END TYPE INTERFACE get_ith_array MODULE PROCEDURE allocate_and_get_ith_array MODULE PROCEDURE get_ith_array END INTERFACE CONTAINS PURE FUNCTION number_of_arrays(list) !! number of arrays stored in list TYPE(array_list), INTENT(IN) :: list INTEGER :: number_of_arrays number_of_arrays = SIZE(list%ptr) - 1 END FUNCTION number_of_arrays PURE FUNCTION get_array_elements(list, indices) !! Get an element for each array. TYPE(array_list), INTENT(IN) :: list INTEGER, DIMENSION(number_of_arrays(list)), INTENT(IN) :: indices !! element index for each array INTEGER, DIMENSION(number_of_arrays(list)) :: get_array_elements INTEGER :: i, ind DO i = 1, SIZE(indices) ind = indices(i) + list%ptr(i) - 1 get_array_elements(i) = list%col_data(ind) END DO END FUNCTION get_array_elements SUBROUTINE create_array_list(list, ndata, ${varlist("data")}$) !! collects any number of arrays of different sizes into a single array (list%col_data), !! storing the indices that start a new array (list%ptr). TYPE(array_list), INTENT(OUT) :: list !! list of arrays INTEGER, INTENT(IN) :: ndata !! number of arrays INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("data")}$ !! arrays 1 and 2 INTEGER :: ptr, size_all size_all = 0 #:for dim in range(1, maxdim+1) IF (ndata .GE. ${dim}$) THEN DBCSR_ASSERT(PRESENT(data_${dim}$)) size_all = size_all + SIZE(data_${dim}$) END IF #:endfor ALLOCATE (list%ptr(ndata + 1)) ALLOCATE (list%col_data(size_all)) ptr = 1 list%ptr(1) = ptr #:for dim in range(1, maxdim+1) IF (ndata .GE. ${dim}$) THEN list%col_data(ptr:ptr + SIZE(data_${dim}$) - 1) = data_${dim}$ (:) ptr = ptr + SIZE(data_${dim}$) list%ptr(${dim+1}$) = ptr END IF #:endfor END SUBROUTINE FUNCTION array_sublist(list, i_selected) !! extract a subset of arrays TYPE(array_list), INTENT(IN) :: list !! list of arrays INTEGER, DIMENSION(:), INTENT(IN) :: i_selected !! array numbers to retrieve TYPE(array_list) :: array_sublist INTEGER :: ndata INTEGER, ALLOCATABLE, DIMENSION(:) :: ${varlist("data")}$ ndata = SIZE(i_selected) #:for dim in range(1, maxdim+1) IF (ndata == ${dim}$) THEN CALL get_arrays(list, ${varlist("data", nmax=dim)}$, i_selected=i_selected) CALL create_array_list(array_sublist, ndata, ${varlist("data", nmax=dim)}$) END IF #:endfor END FUNCTION SUBROUTINE destroy_array_list(list) !! destroy array list. TYPE(array_list), INTENT(INOUT) :: list DEALLOCATE (list%ptr, list%col_data) END SUBROUTINE SUBROUTINE get_arrays(list, ${varlist("data")}$, i_selected) !! Get all arrays contained in list TYPE(array_list), INTENT(IN) :: list INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT), & OPTIONAL :: ${varlist("data")}$ !! arrays 1 and 2 INTEGER, DIMENSION(:), INTENT(IN), & OPTIONAL :: i_selected !! array numbers to retrieve (if not present, all arrays are returned) INTEGER :: i, ndata INTEGER, DIMENSION(number_of_arrays(list)) :: o o(:) = 0 IF (PRESENT(i_selected)) THEN ndata = SIZE(i_selected) o(1:ndata) = i_selected(:) ELSE ndata = number_of_arrays(list) o(1:ndata) = (/(i, i=1, ndata)/) END IF ASSOCIATE (ptr => list%ptr, col_data => list%col_data) #:for dim in range(1, maxdim+1) IF (ndata > ${dim-1}$) THEN CALL allocate_any(data_${dim}$, source=col_data(ptr(o(${dim}$)):ptr(o(${dim}$) + 1) - 1)) END IF #:endfor END ASSOCIATE END SUBROUTINE get_arrays SUBROUTINE get_ith_array(list, i, array_size, array) !! get ith array TYPE(array_list), INTENT(IN) :: list INTEGER, INTENT(IN) :: i INTEGER, INTENT(IN) :: array_size INTEGER, DIMENSION(array_size), INTENT(OUT) :: array ASSOCIATE (ptr => list%ptr, col_data => list%col_data) DBCSR_ASSERT(i <= number_of_arrays(list)) array(:) = col_data(ptr(i):ptr(i + 1) - 1) END ASSOCIATE END SUBROUTINE SUBROUTINE allocate_and_get_ith_array(list, i, array) !! get ith array TYPE(array_list), INTENT(IN) :: list INTEGER, INTENT(IN) :: i INTEGER, DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: array ASSOCIATE (ptr => list%ptr, col_data => list%col_data) DBCSR_ASSERT(i <= number_of_arrays(list)) CALL allocate_any(array, source=col_data(ptr(i):ptr(i + 1) - 1)) END ASSOCIATE END SUBROUTINE FUNCTION sizes_of_arrays(list) !! sizes of arrays stored in list TYPE(array_list), INTENT(IN) :: list INTEGER, ALLOCATABLE, DIMENSION(:) :: sizes_of_arrays INTEGER :: i_data, num_data num_data = number_of_arrays(list) ALLOCATE (sizes_of_arrays(num_data)) DO i_data = 1, num_data sizes_of_arrays(i_data) = list%ptr(i_data + 1) - list%ptr(i_data) END DO END FUNCTION sizes_of_arrays FUNCTION sum_of_arrays(list) !! sum of all elements for each array stored in list TYPE(array_list), INTENT(IN) :: list INTEGER, ALLOCATABLE, DIMENSION(:) :: sum_of_arrays INTEGER :: i_data, num_data num_data = number_of_arrays(list) ALLOCATE (sum_of_arrays(num_data)) DO i_data = 1, num_data sum_of_arrays(i_data) = SUM(list%col_data(list%ptr(i_data):list%ptr(i_data + 1) - 1)) END DO END FUNCTION sum_of_arrays SUBROUTINE array_offsets(list_in, list_out) !! partial sums of array elements. TYPE(array_list), INTENT(IN) :: list_in TYPE(array_list), INTENT(OUT) :: list_out INTEGER :: i_data, i_ptr, num_data, partial_sum num_data = number_of_arrays(list_in) CALL allocate_any(list_out%ptr, source=list_in%ptr) ALLOCATE (list_out%col_data(SIZE(list_in%col_data))) DO i_data = 1, num_data partial_sum = 1 DO i_ptr = list_out%ptr(i_data), list_out%ptr(i_data + 1) - 1 list_out%col_data(i_ptr) = partial_sum partial_sum = partial_sum + list_in%col_data(i_ptr) END DO END DO END SUBROUTINE SUBROUTINE reorder_arrays(list_in, list_out, order) !! reorder array list. TYPE(array_list), INTENT(IN) :: list_in TYPE(array_list), INTENT(OUT) :: list_out INTEGER, ALLOCATABLE, DIMENSION(:) :: ${varlist("data")}$ INTEGER, DIMENSION(number_of_arrays(list_in)), & INTENT(IN) :: order #:for ndim in ndims IF (number_of_arrays(list_in) == ${ndim}$) THEN CALL get_arrays(list_in, ${varlist("data", nmax=ndim)}$, i_selected=dbcsr_t_inverse_order(order)) CALL create_array_list(list_out, number_of_arrays(list_in), & ${varlist("data", nmax=ndim)}$) END IF #:endfor END SUBROUTINE FUNCTION check_equal(list1, list2) !! check whether two array lists are equal TYPE(array_list), INTENT(IN) :: list1, list2 LOGICAL :: check_equal check_equal = array_eq_i(list1%col_data, list2%col_data) .AND. array_eq_i(list1%ptr, list2%ptr) END FUNCTION PURE_ARRAY_EQ FUNCTION array_eq_i(arr1, arr2) !! check whether two arrays are equal INTEGER, INTENT(IN), DIMENSION(:) :: arr1 INTEGER, INTENT(IN), DIMENSION(:) :: arr2 LOGICAL :: array_eq_i #if TO_VERSION(1, 11) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) array_eq_i = .NOT. libxsmm_diff(arr1, arr2) #else array_eq_i = .FALSE. IF (SIZE(arr1) .EQ. SIZE(arr2)) array_eq_i = ALL(arr1 == arr2) #endif END FUNCTION END MODULE dbcsr_array_list_methods dbcsr-2.8.0/src/tensors/dbcsr_tensor.F000066400000000000000000003146311472627742600177310ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor !! DBCSR tensor framework for block-sparse tensor contraction. !! Representation of n-rank tensors as DBCSR tall-and-skinny matrices. !! Support for arbitrary redistribution between different representations. !! Support for arbitrary tensor contractions !! \todo implement checks and error messages #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_allocate_wrap, ONLY: & allocate_any USE dbcsr_array_list_methods, ONLY: & get_arrays, reorder_arrays, get_ith_array, array_list, array_sublist, check_equal, array_eq_i, & create_array_list, destroy_array_list, sizes_of_arrays USE dbcsr_api, ONLY: & dbcsr_type, dbcsr_iterator_type, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, & dbcsr_transpose, dbcsr_no_transpose, dbcsr_scalar, dbcsr_put_block, & ${uselist(dtype_float_param)}$, dbcsr_clear, & dbcsr_release, dbcsr_desymmetrize, dbcsr_has_symmetry USE dbcsr_tas_types, ONLY: & dbcsr_tas_split_info USE dbcsr_tas_base, ONLY: & dbcsr_tas_copy, dbcsr_tas_finalize, dbcsr_tas_get_data_type, dbcsr_tas_get_info, dbcsr_tas_info USE dbcsr_tas_mm, ONLY: & dbcsr_tas_multiply, dbcsr_tas_batched_mm_init, dbcsr_tas_batched_mm_finalize, dbcsr_tas_result_index, & dbcsr_tas_batched_mm_complete, dbcsr_tas_set_batched_state USE dbcsr_tensor_block, ONLY: & dbcsr_t_iterator_type, dbcsr_t_get_block, dbcsr_t_put_block, dbcsr_t_iterator_start, & dbcsr_t_iterator_blocks_left, dbcsr_t_iterator_stop, dbcsr_t_iterator_next_block, & ndims_iterator, dbcsr_t_reserve_blocks, block_nd, destroy_block USE dbcsr_tensor_index, ONLY: & dbcsr_t_get_mapping_info, nd_to_2d_mapping, dbcsr_t_inverse_order, permute_index, get_nd_indices_tensor, & ndims_mapping_row, ndims_mapping_column, ndims_mapping USE dbcsr_tensor_types, ONLY: & dbcsr_t_create, dbcsr_t_get_data_type, dbcsr_t_type, ndims_tensor, dims_tensor, & dbcsr_t_distribution_type, dbcsr_t_distribution, dbcsr_t_nd_mp_comm, dbcsr_t_destroy, & dbcsr_t_distribution_destroy, dbcsr_t_distribution_new_expert, dbcsr_t_get_stored_coordinates, & blk_dims_tensor, dbcsr_t_hold, dbcsr_t_pgrid_type, mp_environ_pgrid, dbcsr_t_filter, & dbcsr_t_clear, dbcsr_t_finalize, dbcsr_t_get_num_blocks, dbcsr_t_scale, & dbcsr_t_get_num_blocks_total, dbcsr_t_get_info, ndims_matrix_row, ndims_matrix_column, & dbcsr_t_max_nblks_local, dbcsr_t_default_distvec, dbcsr_t_contraction_storage, dbcsr_t_nblks_total, & dbcsr_t_distribution_new, dbcsr_t_copy_contraction_storage, dbcsr_t_pgrid_destroy USE dbcsr_kinds, ONLY: & ${uselist(dtype_float_prec)}$, default_string_length, int_8, dp USE dbcsr_mpiwrap, ONLY: & mp_environ, mp_max, mp_comm_free, mp_cart_create, mp_sync, mp_comm_type USE dbcsr_toollib, ONLY: & sort USE dbcsr_tensor_reshape, ONLY: & dbcsr_t_reshape USE dbcsr_tas_split, ONLY: & dbcsr_tas_mp_comm, rowsplit, colsplit, dbcsr_tas_info_hold, dbcsr_tas_release_info, default_nsplit_accept_ratio, & default_pdims_accept_ratio, dbcsr_tas_create_split USE dbcsr_data_types, ONLY: & dbcsr_scalar_type USE dbcsr_tensor_split, ONLY: & dbcsr_t_split_copyback, dbcsr_t_make_compatible_blocks, dbcsr_t_crop USE dbcsr_tensor_io, ONLY: & dbcsr_t_write_tensor_info, dbcsr_t_write_tensor_dist, prep_output_unit, dbcsr_t_write_split_info USE dbcsr_dist_operations, ONLY: & checker_tr USE dbcsr_toollib, ONLY: & swap #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor' PUBLIC :: & dbcsr_t_contract, & dbcsr_t_copy, & dbcsr_t_get_block, & dbcsr_t_get_stored_coordinates, & dbcsr_t_inverse_order, & dbcsr_t_iterator_blocks_left, & dbcsr_t_iterator_next_block, & dbcsr_t_iterator_start, & dbcsr_t_iterator_stop, & dbcsr_t_iterator_type, & dbcsr_t_put_block, & dbcsr_t_reserve_blocks, & dbcsr_t_copy_matrix_to_tensor, & dbcsr_t_copy_tensor_to_matrix, & dbcsr_t_contract_index, & dbcsr_t_batched_contract_init, & dbcsr_t_batched_contract_finalize CONTAINS SUBROUTINE dbcsr_t_copy(tensor_in, tensor_out, order, summation, bounds, move_data, unit_nr) !! Copy tensor data. !! Redistributes tensor data according to distributions of target and source tensor. !! Permutes tensor index according to `order` argument (if present). !! Source and target tensor formats are arbitrary as long as the following requirements are met: !! * source and target tensors have the same rank and the same sizes in each dimension in terms !! of tensor elements (block sizes don't need to be the same). !! If `order` argument is present, sizes must match after index permutation. !! OR !! * target tensor is not yet created, in this case an exact copy of source tensor is returned. TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_in, tensor_out !! Source !! Target INTEGER, DIMENSION(ndims_tensor(tensor_in)), & INTENT(IN), OPTIONAL :: order !! Permutation of target tensor index. Exact same convention as order argument of RESHAPE intrinsic LOGICAL, INTENT(IN), OPTIONAL :: summation, move_data INTEGER, DIMENSION(2, ndims_tensor(tensor_in)), & INTENT(IN), OPTIONAL :: bounds !! crop tensor data: start and end index for each tensor dimension INTEGER, INTENT(IN), OPTIONAL :: unit_nr INTEGER :: handle CALL mp_sync(tensor_in%pgrid%mp_comm_2d) CALL timeset("dbcsr_t_total", handle) ! make sure that it is safe to use dbcsr_t_copy during a batched contraction CALL dbcsr_tas_batched_mm_complete(tensor_in%matrix_rep, warn=.TRUE.) CALL dbcsr_tas_batched_mm_complete(tensor_out%matrix_rep, warn=.TRUE.) CALL dbcsr_t_copy_expert(tensor_in, tensor_out, order, summation, bounds, move_data, unit_nr) CALL mp_sync(tensor_in%pgrid%mp_comm_2d) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_copy_expert(tensor_in, tensor_out, order, summation, bounds, move_data, unit_nr) !! expert routine for copying a tensor. For internal use only. TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_in, tensor_out INTEGER, DIMENSION(ndims_tensor(tensor_in)), & INTENT(IN), OPTIONAL :: order LOGICAL, INTENT(IN), OPTIONAL :: summation, move_data INTEGER, DIMENSION(2, ndims_tensor(tensor_in)), & INTENT(IN), OPTIONAL :: bounds INTEGER, INTENT(IN), OPTIONAL :: unit_nr TYPE(dbcsr_t_type), POINTER :: in_tmp_1, in_tmp_2, & in_tmp_3, out_tmp_1 INTEGER :: handle, unit_nr_prv INTEGER, DIMENSION(:), ALLOCATABLE :: map1_in_1, map1_in_2, map2_in_1, map2_in_2 CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_copy' LOGICAL :: dist_compatible_tas, dist_compatible_tensor, & summation_prv, new_in_1, new_in_2, & new_in_3, new_out_1, block_compatible, & move_prv TYPE(array_list) :: blk_sizes_in CALL timeset(routineN, handle) DBCSR_ASSERT(tensor_out%valid) unit_nr_prv = prep_output_unit(unit_nr) IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF dist_compatible_tas = .FALSE. dist_compatible_tensor = .FALSE. block_compatible = .FALSE. new_in_1 = .FALSE. new_in_2 = .FALSE. new_in_3 = .FALSE. new_out_1 = .FALSE. IF (PRESENT(summation)) THEN summation_prv = summation ELSE summation_prv = .FALSE. END IF IF (PRESENT(bounds)) THEN ALLOCATE (in_tmp_1) CALL dbcsr_t_crop(tensor_in, in_tmp_1, bounds=bounds, move_data=move_prv) new_in_1 = .TRUE. move_prv = .TRUE. ELSE in_tmp_1 => tensor_in END IF IF (PRESENT(order)) THEN CALL reorder_arrays(in_tmp_1%blk_sizes, blk_sizes_in, order=order) block_compatible = check_equal(blk_sizes_in, tensor_out%blk_sizes) ELSE block_compatible = check_equal(in_tmp_1%blk_sizes, tensor_out%blk_sizes) END IF IF (.NOT. block_compatible) THEN ALLOCATE (in_tmp_2, out_tmp_1) CALL dbcsr_t_make_compatible_blocks(in_tmp_1, tensor_out, in_tmp_2, out_tmp_1, order=order, & nodata2=.NOT. summation_prv, move_data=move_prv) new_in_2 = .TRUE.; new_out_1 = .TRUE. move_prv = .TRUE. ELSE in_tmp_2 => in_tmp_1 out_tmp_1 => tensor_out END IF IF (PRESENT(order)) THEN ALLOCATE (in_tmp_3) CALL dbcsr_t_permute_index(in_tmp_2, in_tmp_3, order) new_in_3 = .TRUE. ELSE in_tmp_3 => in_tmp_2 END IF ALLOCATE (map1_in_1(ndims_matrix_row(in_tmp_3))) ALLOCATE (map1_in_2(ndims_matrix_column(in_tmp_3))) CALL dbcsr_t_get_mapping_info(in_tmp_3%nd_index, map1_2d=map1_in_1, map2_2d=map1_in_2) ALLOCATE (map2_in_1(ndims_matrix_row(out_tmp_1))) ALLOCATE (map2_in_2(ndims_matrix_column(out_tmp_1))) CALL dbcsr_t_get_mapping_info(out_tmp_1%nd_index, map1_2d=map2_in_1, map2_2d=map2_in_2) IF (.NOT. PRESENT(order)) THEN IF (array_eq_i(map1_in_1, map2_in_1) .AND. array_eq_i(map1_in_2, map2_in_2)) THEN dist_compatible_tas = check_equal(in_tmp_3%nd_dist, out_tmp_1%nd_dist) ELSEIF (array_eq_i([map1_in_1, map1_in_2], [map2_in_1, map2_in_2])) THEN dist_compatible_tensor = check_equal(in_tmp_3%nd_dist, out_tmp_1%nd_dist) END IF END IF IF (dist_compatible_tas) THEN CALL dbcsr_tas_copy(out_tmp_1%matrix_rep, in_tmp_3%matrix_rep, summation) IF (move_prv) CALL dbcsr_t_clear(in_tmp_3) ELSEIF (dist_compatible_tensor) THEN CALL dbcsr_t_copy_nocomm(in_tmp_3, out_tmp_1, summation) IF (move_prv) CALL dbcsr_t_clear(in_tmp_3) ELSE CALL dbcsr_t_reshape(in_tmp_3, out_tmp_1, summation, move_data=move_prv) END IF IF (new_in_1) THEN CALL dbcsr_t_destroy(in_tmp_1) DEALLOCATE (in_tmp_1) END IF IF (new_in_2) THEN CALL dbcsr_t_destroy(in_tmp_2) DEALLOCATE (in_tmp_2) END IF IF (new_in_3) THEN CALL dbcsr_t_destroy(in_tmp_3) DEALLOCATE (in_tmp_3) END IF IF (new_out_1) THEN IF (unit_nr_prv /= 0) THEN CALL dbcsr_t_write_tensor_dist(out_tmp_1, unit_nr) END IF CALL dbcsr_t_split_copyback(out_tmp_1, tensor_out, summation) CALL dbcsr_t_destroy(out_tmp_1) DEALLOCATE (out_tmp_1) END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_copy_nocomm(tensor_in, tensor_out, summation) !! copy without communication, requires that both tensors have same process grid and distribution TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out LOGICAL, INTENT(IN), OPTIONAL :: summation !! Whether to sum matrices b = a + b TYPE(dbcsr_t_iterator_type) :: iter INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: ind_nd INTEGER :: blk TYPE(block_nd) :: blk_data LOGICAL :: found CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_copy_nocomm' INTEGER :: handle CALL timeset(routineN, handle) DBCSR_ASSERT(tensor_out%valid) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_t_clear(tensor_out) ELSE CALL dbcsr_t_clear(tensor_out) END IF CALL dbcsr_t_reserve_blocks(tensor_in, tensor_out) CALL dbcsr_t_iterator_start(iter, tensor_in) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_nd, blk) CALL dbcsr_t_get_block(tensor_in, ind_nd, blk_data, found) DBCSR_ASSERT(found) CALL dbcsr_t_put_block(tensor_out, ind_nd, blk_data, summation=summation) CALL destroy_block(blk_data) END DO CALL dbcsr_t_iterator_stop(iter) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_copy_matrix_to_tensor(matrix_in, tensor_out, summation) !! copy matrix to tensor. TYPE(dbcsr_type), TARGET, INTENT(IN) :: matrix_in TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out LOGICAL, INTENT(IN), OPTIONAL :: summation !! tensor_out = tensor_out + matrix_in TYPE(dbcsr_type), POINTER :: matrix_in_desym INTEGER, DIMENSION(2) :: ind_2d REAL(KIND=real_8), ALLOCATABLE, DIMENSION(:, :) :: block_arr REAL(KIND=real_8), DIMENSION(:, :), POINTER :: block TYPE(dbcsr_iterator_type) :: iter LOGICAL :: tr INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_copy_matrix_to_tensor' CALL timeset(routineN, handle) DBCSR_ASSERT(tensor_out%valid) NULLIFY (block) IF (dbcsr_has_symmetry(matrix_in)) THEN ALLOCATE (matrix_in_desym) CALL dbcsr_desymmetrize(matrix_in, matrix_in_desym) ELSE matrix_in_desym => matrix_in END IF IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_t_clear(tensor_out) ELSE CALL dbcsr_t_clear(tensor_out) END IF CALL dbcsr_t_reserve_blocks(matrix_in_desym, tensor_out) CALL dbcsr_iterator_start(iter, matrix_in_desym) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2), block, tr) CALL allocate_any(block_arr, source=block) CALL dbcsr_t_put_block(tensor_out, ind_2d, SHAPE(block_arr), block_arr, summation=summation) DEALLOCATE (block_arr) END DO CALL dbcsr_iterator_stop(iter) IF (dbcsr_has_symmetry(matrix_in)) THEN CALL dbcsr_release(matrix_in_desym) DEALLOCATE (matrix_in_desym) END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_copy_tensor_to_matrix(tensor_in, matrix_out, summation) !! copy tensor to matrix TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_type), INTENT(INOUT) :: matrix_out LOGICAL, INTENT(IN), OPTIONAL :: summation !! matrix_out = matrix_out + tensor_in TYPE(dbcsr_t_iterator_type) :: iter INTEGER :: blk, handle INTEGER, DIMENSION(2) :: ind_2d REAL(KIND=real_8), DIMENSION(:, :), ALLOCATABLE :: block CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_copy_tensor_to_matrix' LOGICAL :: found CALL timeset(routineN, handle) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_clear(matrix_out) ELSE CALL dbcsr_clear(matrix_out) END IF CALL dbcsr_t_reserve_blocks(tensor_in, matrix_out) CALL dbcsr_t_iterator_start(iter, tensor_in) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_2d, blk) IF (dbcsr_has_symmetry(matrix_out) .AND. checker_tr(ind_2d(1), ind_2d(2))) CYCLE CALL dbcsr_t_get_block(tensor_in, ind_2d, block, found) DBCSR_ASSERT(found) IF (dbcsr_has_symmetry(matrix_out) .AND. ind_2d(1) > ind_2d(2)) THEN CALL dbcsr_put_block(matrix_out, ind_2d(2), ind_2d(1), TRANSPOSE(block), summation=summation) ELSE CALL dbcsr_put_block(matrix_out, ind_2d(1), ind_2d(2), block, summation=summation) END IF DEALLOCATE (block) END DO CALL dbcsr_t_iterator_stop(iter) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_contract(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1, bounds_2, bounds_3, & optimize_dist, pgrid_opt_1, pgrid_opt_2, pgrid_opt_3, & filter_eps, flop, move_data, retain_sparsity, unit_nr, log_verbose) !! Contract tensors by multiplying matrix representations. !! tensor_3(map_1, map_2) := alpha * tensor_1(notcontract_1, contract_1) !! * tensor_2(contract_2, notcontract_2) !! + beta * tensor_3(map_1, map_2) !! !! @note !! note 1: block sizes of the corresponding indices need to be the same in all tensors. !! !! note 2: for best performance the tensors should have been created in matrix layouts !! compatible with the contraction, e.g. tensor_1 should have been created with either !! map1_2d == contract_1 and map2_2d == notcontract_1 or map1_2d == notcontract_1 and !! map2_2d == contract_1 (the same with tensor_2 and contract_2 / notcontract_2 and with !! tensor_3 and map_1 / map_2). !! Furthermore the two largest tensors involved in the contraction should map both to either !! tall or short matrices: the largest matrix dimension should be "on the same side" !! and should have identical distribution (which is always the case if the distributions were !! obtained with dbcsr_t_default_distvec). !! !! note 3: if the same tensor occurs in multiple contractions, a different tensor object should !! be created for each contraction and the data should be copied between the tensors by use of !! dbcsr_t_copy. If the same tensor object is used in multiple contractions, matrix layouts are !! not compatible for all contractions (see note 2). !! !! note 4: automatic optimizations are enabled by using the feature of batched contraction, see !! dbcsr_t_batched_contract_init, dbcsr_t_batched_contract_finalize. The arguments bounds_1, !! bounds_2, bounds_3 give the index ranges of the batches. !! @endnote TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_1 !! first tensor (in) TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_2 !! second tensor (in) TYPE(dbcsr_scalar_type), INTENT(IN) :: beta INTEGER, DIMENSION(:), INTENT(IN) :: contract_1 !! indices of tensor_1 to contract INTEGER, DIMENSION(:), INTENT(IN) :: contract_2 !! indices of tensor_2 to contract (1:1 with contract_1) INTEGER, DIMENSION(:), INTENT(IN) :: map_1 !! which indices of tensor_3 map to non-contracted indices of tensor_1 (1:1 with notcontract_1) INTEGER, DIMENSION(:), INTENT(IN) :: map_2 !! which indices of tensor_3 map to non-contracted indices of tensor_2 (1:1 with notcontract_2) INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_1 !! indices of tensor_1 not to contract INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_2 !! indices of tensor_2 not to contract TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_3 !! contracted tensor (out) INTEGER, DIMENSION(2, SIZE(contract_1)), & INTENT(IN), OPTIONAL :: bounds_1 !! bounds corresponding to contract_1 AKA contract_2: start and end index of an index range over !! which to contract. For use in batched contraction. INTEGER, DIMENSION(2, SIZE(notcontract_1)), & INTENT(IN), OPTIONAL :: bounds_2 !! bounds corresponding to notcontract_1: start and end index of an index range. !! For use in batched contraction. INTEGER, DIMENSION(2, SIZE(notcontract_2)), & INTENT(IN), OPTIONAL :: bounds_3 !! bounds corresponding to notcontract_2: start and end index of an index range. !! For use in batched contraction. LOGICAL, INTENT(IN), OPTIONAL :: optimize_dist !! Whether distribution should be optimized internally. In the current implementation this guarantees optimal parameters !! only for dense matrices. TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_1 !! Optionally return optimal process grid for tensor_1. This can be used to choose optimal process grids for subsequent !! tensor contractions with tensors of similar shape and sparsity. Under some conditions, pgrid_opt_1 can not be returned, !! in this case the pointer is not associated. TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_2 !! Optionally return optimal process grid for tensor_2. TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_3 !! Optionally return optimal process grid for tensor_3. REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps !! As in DBCSR mm INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop !! As in DBCSR mm LOGICAL, INTENT(IN), OPTIONAL :: move_data !! memory optimization: transfer data such that tensor_1 and tensor_2 are empty on return LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity !! enforce the sparsity pattern of the existing tensor_3; default is no INTEGER, OPTIONAL, INTENT(IN) :: unit_nr !! output unit for logging !! set it to -1 on ranks that should not write (and any valid unit number on ranks that should write output) !! if 0 on ALL ranks, no output is written LOGICAL, INTENT(IN), OPTIONAL :: log_verbose !! verbose logging (for testing only) INTEGER :: handle CALL mp_sync(tensor_1%pgrid%mp_comm_2d) CALL timeset("dbcsr_t_total", handle) CALL dbcsr_t_contract_expert(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1=bounds_1, & bounds_2=bounds_2, & bounds_3=bounds_3, & optimize_dist=optimize_dist, & pgrid_opt_1=pgrid_opt_1, & pgrid_opt_2=pgrid_opt_2, & pgrid_opt_3=pgrid_opt_3, & filter_eps=filter_eps, & flop=flop, & move_data=move_data, & retain_sparsity=retain_sparsity, & unit_nr=unit_nr, & log_verbose=log_verbose) CALL mp_sync(tensor_1%pgrid%mp_comm_2d) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_contract_expert(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1, bounds_2, bounds_3, & optimize_dist, pgrid_opt_1, pgrid_opt_2, pgrid_opt_3, & filter_eps, flop, move_data, retain_sparsity, & nblks_local, result_index, unit_nr, log_verbose) !! expert routine for tensor contraction. For internal use only. TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_1 TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_2 TYPE(dbcsr_scalar_type), INTENT(IN) :: beta INTEGER, DIMENSION(:), INTENT(IN) :: contract_1 INTEGER, DIMENSION(:), INTENT(IN) :: contract_2 INTEGER, DIMENSION(:), INTENT(IN) :: map_1 INTEGER, DIMENSION(:), INTENT(IN) :: map_2 INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_1 INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_2 TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_3 INTEGER, DIMENSION(2, SIZE(contract_1)), & INTENT(IN), OPTIONAL :: bounds_1 INTEGER, DIMENSION(2, SIZE(notcontract_1)), & INTENT(IN), OPTIONAL :: bounds_2 INTEGER, DIMENSION(2, SIZE(notcontract_2)), & INTENT(IN), OPTIONAL :: bounds_3 LOGICAL, INTENT(IN), OPTIONAL :: optimize_dist TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_1 TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_2 TYPE(dbcsr_t_pgrid_type), INTENT(OUT), & POINTER, OPTIONAL :: pgrid_opt_3 REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER(KIND=int_8), INTENT(OUT), OPTIONAL :: flop LOGICAL, INTENT(IN), OPTIONAL :: move_data LOGICAL, INTENT(IN), OPTIONAL :: retain_sparsity INTEGER, INTENT(OUT), OPTIONAL :: nblks_local !! number of local blocks on this MPI rank INTEGER, DIMENSION(dbcsr_t_max_nblks_local(tensor_3), ndims_tensor(tensor_3)), & OPTIONAL, INTENT(OUT) :: result_index !! get indices of non-zero tensor blocks for tensor_3 without actually performing contraction !! this is an estimate based on block norm multiplication INTEGER, OPTIONAL, INTENT(IN) :: unit_nr LOGICAL, INTENT(IN), OPTIONAL :: log_verbose TYPE(dbcsr_t_type), POINTER :: tensor_contr_1, tensor_contr_2, tensor_contr_3 TYPE(dbcsr_t_type), TARGET :: tensor_algn_1, tensor_algn_2, tensor_algn_3 TYPE(dbcsr_t_type), POINTER :: tensor_crop_1, tensor_crop_2 TYPE(dbcsr_t_type), POINTER :: tensor_small, tensor_large INTEGER(int_8), DIMENSION(:, :), ALLOCATABLE :: result_index_2d LOGICAL :: assert_stmt, tensors_remapped INTEGER :: data_type, max_mm_dim, max_tensor, & iblk, nblk, unit_nr_prv, ref_tensor, & handle INTEGER, DIMENSION(SIZE(contract_1)) :: contract_1_mod INTEGER, DIMENSION(SIZE(notcontract_1)) :: notcontract_1_mod INTEGER, DIMENSION(SIZE(contract_2)) :: contract_2_mod INTEGER, DIMENSION(SIZE(notcontract_2)) :: notcontract_2_mod INTEGER, DIMENSION(SIZE(map_1)) :: map_1_mod INTEGER, DIMENSION(SIZE(map_2)) :: map_2_mod CHARACTER(LEN=1) :: trans_1, trans_2, trans_3 LOGICAL :: new_1, new_2, new_3, move_data_1, move_data_2 INTEGER :: ndims1, ndims2, ndims3 INTEGER :: occ_1, occ_2 INTEGER, DIMENSION(:), ALLOCATABLE :: dims1, dims2, dims3 CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_contract' CHARACTER(LEN=1), DIMENSION(:), ALLOCATABLE :: indchar1, indchar2, indchar3, indchar1_mod, & indchar2_mod, indchar3_mod CHARACTER(LEN=1), DIMENSION(15) :: alph = & ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'i', 'j', 'k', 'l', 'm', 'n', 'o'] INTEGER, DIMENSION(2, ndims_tensor(tensor_1)) :: bounds_t1 INTEGER, DIMENSION(2, ndims_tensor(tensor_2)) :: bounds_t2 LOGICAL :: do_crop_1, do_crop_2, do_write_3, nodata_3, do_batched, pgrid_changed, & pgrid_changed_any, do_change_pgrid(2) TYPE(dbcsr_tas_split_info) :: split_opt, split, split_opt_avg INTEGER, DIMENSION(2) :: pdims_2d_opt, pdims_2d, pcoord_2d, pdims_sub, pdims_sub_opt LOGICAL, DIMENSION(2) :: periods_2d REAL(real_8) :: pdim_ratio, pdim_ratio_opt TYPE(mp_comm_type) :: mp_comm, mp_comm_opt NULLIFY (tensor_contr_1, tensor_contr_2, tensor_contr_3, tensor_crop_1, tensor_crop_2, & tensor_small) CALL timeset(routineN, handle) DBCSR_ASSERT(tensor_1%valid) DBCSR_ASSERT(tensor_2%valid) DBCSR_ASSERT(tensor_3%valid) assert_stmt = SIZE(contract_1) .EQ. SIZE(contract_2) DBCSR_ASSERT(assert_stmt) assert_stmt = SIZE(map_1) .EQ. SIZE(notcontract_1) DBCSR_ASSERT(assert_stmt) assert_stmt = SIZE(map_2) .EQ. SIZE(notcontract_2) DBCSR_ASSERT(assert_stmt) assert_stmt = SIZE(notcontract_1) + SIZE(contract_1) .EQ. ndims_tensor(tensor_1) DBCSR_ASSERT(assert_stmt) assert_stmt = SIZE(notcontract_2) + SIZE(contract_2) .EQ. ndims_tensor(tensor_2) DBCSR_ASSERT(assert_stmt) assert_stmt = SIZE(map_1) + SIZE(map_2) .EQ. ndims_tensor(tensor_3) DBCSR_ASSERT(assert_stmt) assert_stmt = dbcsr_t_get_data_type(tensor_1) .EQ. dbcsr_t_get_data_type(tensor_2) DBCSR_ASSERT(assert_stmt) unit_nr_prv = prep_output_unit(unit_nr) IF (PRESENT(flop)) flop = 0 IF (PRESENT(result_index)) result_index = 0 IF (PRESENT(nblks_local)) nblks_local = 0 IF (PRESENT(move_data)) THEN move_data_1 = move_data move_data_2 = move_data ELSE move_data_1 = .FALSE. move_data_2 = .FALSE. END IF nodata_3 = .TRUE. IF (PRESENT(retain_sparsity)) THEN IF (retain_sparsity) nodata_3 = .FALSE. END IF CALL dbcsr_t_map_bounds_to_tensors(tensor_1, tensor_2, & contract_1, notcontract_1, & contract_2, notcontract_2, & bounds_t1, bounds_t2, & bounds_1=bounds_1, bounds_2=bounds_2, bounds_3=bounds_3, & do_crop_1=do_crop_1, do_crop_2=do_crop_2) IF (do_crop_1) THEN ALLOCATE (tensor_crop_1) CALL dbcsr_t_crop(tensor_1, tensor_crop_1, bounds_t1, move_data=move_data_1) move_data_1 = .TRUE. ELSE tensor_crop_1 => tensor_1 END IF IF (do_crop_2) THEN ALLOCATE (tensor_crop_2) CALL dbcsr_t_crop(tensor_2, tensor_crop_2, bounds_t2, move_data=move_data_2) move_data_2 = .TRUE. ELSE tensor_crop_2 => tensor_2 END IF ! shortcut for empty tensors ! this is needed to avoid unnecessary work in case user contracts different portions of a ! tensor consecutively to save memory mp_comm = tensor_crop_1%pgrid%mp_comm_2d occ_1 = dbcsr_t_get_num_blocks(tensor_crop_1) CALL mp_max(occ_1, mp_comm) occ_2 = dbcsr_t_get_num_blocks(tensor_crop_2) CALL mp_max(occ_2, mp_comm) IF (occ_1 == 0 .OR. occ_2 == 0) THEN CALL dbcsr_t_scale(tensor_3, beta) IF (do_crop_1) THEN CALL dbcsr_t_destroy(tensor_crop_1) DEALLOCATE (tensor_crop_1) END IF IF (do_crop_2) THEN CALL dbcsr_t_destroy(tensor_crop_2) DEALLOCATE (tensor_crop_2) END IF CALL timestop(handle) RETURN END IF IF (unit_nr_prv /= 0) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(A)') repeat("-", 80) WRITE (unit_nr_prv, '(A,1X,A,1X,A,1X,A,1X,A,1X,A)') "DBCSR TENSOR CONTRACTION:", & TRIM(tensor_crop_1%name), 'x', TRIM(tensor_crop_2%name), '=', TRIM(tensor_3%name) WRITE (unit_nr_prv, '(A)') repeat("-", 80) END IF CALL dbcsr_t_write_tensor_info(tensor_crop_1, unit_nr_prv, full_info=log_verbose) CALL dbcsr_t_write_tensor_dist(tensor_crop_1, unit_nr_prv) CALL dbcsr_t_write_tensor_info(tensor_crop_2, unit_nr_prv, full_info=log_verbose) CALL dbcsr_t_write_tensor_dist(tensor_crop_2, unit_nr_prv) END IF data_type = dbcsr_t_get_data_type(tensor_crop_1) ! align tensor index with data, tensor data is not modified ndims1 = ndims_tensor(tensor_crop_1) ndims2 = ndims_tensor(tensor_crop_2) ndims3 = ndims_tensor(tensor_3) ALLOCATE (indchar1(ndims1), indchar1_mod(ndims1)) ALLOCATE (indchar2(ndims2), indchar2_mod(ndims2)) ALLOCATE (indchar3(ndims3), indchar3_mod(ndims3)) ! labeling tensor index with letters indchar1([notcontract_1, contract_1]) = alph(1:ndims1) ! arb. choice indchar2(notcontract_2) = alph(ndims1 + 1:ndims1 + SIZE(notcontract_2)) ! arb. choice indchar2(contract_2) = indchar1(contract_1) indchar3(map_1) = indchar1(notcontract_1) indchar3(map_2) = indchar2(notcontract_2) IF (unit_nr_prv /= 0) CALL dbcsr_t_print_contraction_index(tensor_crop_1, indchar1, & tensor_crop_2, indchar2, & tensor_3, indchar3, unit_nr_prv) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A)') "aligning tensor index with data" END IF CALL align_tensor(tensor_crop_1, contract_1, notcontract_1, & tensor_algn_1, contract_1_mod, notcontract_1_mod, indchar1, indchar1_mod) CALL align_tensor(tensor_crop_2, contract_2, notcontract_2, & tensor_algn_2, contract_2_mod, notcontract_2_mod, indchar2, indchar2_mod) CALL align_tensor(tensor_3, map_1, map_2, & tensor_algn_3, map_1_mod, map_2_mod, indchar3, indchar3_mod) IF (unit_nr_prv /= 0) CALL dbcsr_t_print_contraction_index(tensor_algn_1, indchar1_mod, & tensor_algn_2, indchar2_mod, & tensor_algn_3, indchar3_mod, unit_nr_prv) ALLOCATE (dims1(ndims1)) ALLOCATE (dims2(ndims2)) ALLOCATE (dims3(ndims3)) ! ideally we should consider block sizes and occupancy to measure tensor sizes but current solution should work for most ! cases and is more elegant. Note that we can not easily consider occupancy since it is unknown for result tensor CALL blk_dims_tensor(tensor_crop_1, dims1) CALL blk_dims_tensor(tensor_crop_2, dims2) CALL blk_dims_tensor(tensor_3, dims3) max_mm_dim = MAXLOC([PRODUCT(INT(dims1(notcontract_1), int_8)), & PRODUCT(INT(dims1(contract_1), int_8)), & PRODUCT(INT(dims2(notcontract_2), int_8))], DIM=1) max_tensor = MAXLOC([PRODUCT(INT(dims1, int_8)), PRODUCT(INT(dims2, int_8)), PRODUCT(INT(dims3, int_8))], DIM=1) SELECT CASE (max_mm_dim) CASE (1) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A)') "large tensors: 1, 3; small tensor: 2" WRITE (unit_nr_prv, '(T2,A)') "sorting contraction indices" END IF CALL index_linked_sort(contract_1_mod, contract_2_mod) CALL index_linked_sort(map_2_mod, notcontract_2_mod) SELECT CASE (max_tensor) CASE (1) CALL index_linked_sort(notcontract_1_mod, map_1_mod) CASE (3) CALL index_linked_sort(map_1_mod, notcontract_1_mod) CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT CALL reshape_mm_compatible(tensor_algn_1, tensor_algn_3, tensor_contr_1, tensor_contr_3, & contract_1_mod, notcontract_1_mod, map_2_mod, map_1_mod, & trans_1, trans_3, new_1, new_3, ref_tensor, nodata2=nodata_3, optimize_dist=optimize_dist, & move_data_1=move_data_1, unit_nr=unit_nr_prv) CALL reshape_mm_small(tensor_algn_2, contract_2_mod, notcontract_2_mod, tensor_contr_2, trans_2, & new_2, move_data=move_data_2, unit_nr=unit_nr_prv) SELECT CASE (ref_tensor) CASE (1) tensor_large => tensor_contr_1 CASE (2) tensor_large => tensor_contr_3 END SELECT tensor_small => tensor_contr_2 CASE (2) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A)') "large tensors: 1, 2; small tensor: 3" WRITE (unit_nr_prv, '(T2,A)') "sorting contraction indices" END IF CALL index_linked_sort(notcontract_1_mod, map_1_mod) CALL index_linked_sort(notcontract_2_mod, map_2_mod) SELECT CASE (max_tensor) CASE (1) CALL index_linked_sort(contract_1_mod, contract_2_mod) CASE (2) CALL index_linked_sort(contract_2_mod, contract_1_mod) CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT CALL reshape_mm_compatible(tensor_algn_1, tensor_algn_2, tensor_contr_1, tensor_contr_2, & notcontract_1_mod, contract_1_mod, notcontract_2_mod, contract_2_mod, & trans_1, trans_2, new_1, new_2, ref_tensor, optimize_dist=optimize_dist, & move_data_1=move_data_1, move_data_2=move_data_2, unit_nr=unit_nr_prv) CALL invert_transpose_flag(trans_1) CALL reshape_mm_small(tensor_algn_3, map_1_mod, map_2_mod, tensor_contr_3, trans_3, & new_3, nodata=nodata_3, unit_nr=unit_nr_prv) SELECT CASE (ref_tensor) CASE (1) tensor_large => tensor_contr_1 CASE (2) tensor_large => tensor_contr_2 END SELECT tensor_small => tensor_contr_3 CASE (3) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A)') "large tensors: 2, 3; small tensor: 1" WRITE (unit_nr_prv, '(T2,A)') "sorting contraction indices" END IF CALL index_linked_sort(map_1_mod, notcontract_1_mod) CALL index_linked_sort(contract_2_mod, contract_1_mod) SELECT CASE (max_tensor) CASE (2) CALL index_linked_sort(notcontract_2_mod, map_2_mod) CASE (3) CALL index_linked_sort(map_2_mod, notcontract_2_mod) CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT CALL reshape_mm_compatible(tensor_algn_2, tensor_algn_3, tensor_contr_2, tensor_contr_3, & contract_2_mod, notcontract_2_mod, map_1_mod, map_2_mod, & trans_2, trans_3, new_2, new_3, ref_tensor, nodata2=nodata_3, optimize_dist=optimize_dist, & move_data_1=move_data_2, unit_nr=unit_nr_prv) CALL invert_transpose_flag(trans_2) CALL invert_transpose_flag(trans_3) CALL reshape_mm_small(tensor_algn_1, notcontract_1_mod, contract_1_mod, tensor_contr_1, & trans_1, new_1, move_data=move_data_1, unit_nr=unit_nr_prv) SELECT CASE (ref_tensor) CASE (1) tensor_large => tensor_contr_2 CASE (2) tensor_large => tensor_contr_3 END SELECT tensor_small => tensor_contr_1 END SELECT IF (unit_nr_prv /= 0) CALL dbcsr_t_print_contraction_index(tensor_contr_1, indchar1_mod, & tensor_contr_2, indchar2_mod, & tensor_contr_3, indchar3_mod, unit_nr_prv) IF (unit_nr_prv /= 0) THEN IF (new_1) CALL dbcsr_t_write_tensor_info(tensor_contr_1, unit_nr_prv, full_info=log_verbose) IF (new_1) CALL dbcsr_t_write_tensor_dist(tensor_contr_1, unit_nr_prv) IF (new_2) CALL dbcsr_t_write_tensor_info(tensor_contr_2, unit_nr_prv, full_info=log_verbose) IF (new_2) CALL dbcsr_t_write_tensor_dist(tensor_contr_2, unit_nr_prv) END IF IF (.NOT. PRESENT(result_index)) THEN CALL dbcsr_tas_multiply(trans_1, trans_2, trans_3, alpha, & tensor_contr_1%matrix_rep, tensor_contr_2%matrix_rep, & beta, & tensor_contr_3%matrix_rep, filter_eps=filter_eps, flop=flop, & unit_nr=unit_nr_prv, log_verbose=log_verbose, & split_opt=split_opt, & move_data_a=move_data_1, move_data_b=move_data_2, retain_sparsity=retain_sparsity) ELSE CALL dbcsr_tas_result_index(trans_1, trans_2, trans_3, tensor_contr_1%matrix_rep, tensor_contr_2%matrix_rep, & tensor_contr_3%matrix_rep, filter_eps=filter_eps, blk_ind=result_index_2d) nblk = SIZE(result_index_2d, 1) IF (PRESENT(nblks_local)) nblks_local = nblk IF (SIZE(result_index, 1) < nblk) THEN CALL dbcsr_abort(__LOCATION__, & "allocated size of `result_index` is too small. This error occurs due to a high load imbalance of distributed tensor data.") END IF DO iblk = 1, nblk result_index(iblk, :) = get_nd_indices_tensor(tensor_contr_3%nd_index_blk, result_index_2d(iblk, :)) END DO IF (new_1) THEN CALL dbcsr_t_destroy(tensor_contr_1) DEALLOCATE (tensor_contr_1) END IF IF (new_2) THEN CALL dbcsr_t_destroy(tensor_contr_2) DEALLOCATE (tensor_contr_2) END IF IF (new_3) THEN CALL dbcsr_t_destroy(tensor_contr_3) DEALLOCATE (tensor_contr_3) END IF IF (do_crop_1) THEN CALL dbcsr_t_destroy(tensor_crop_1) DEALLOCATE (tensor_crop_1) END IF IF (do_crop_2) THEN CALL dbcsr_t_destroy(tensor_crop_2) DEALLOCATE (tensor_crop_2) END IF CALL dbcsr_t_destroy(tensor_algn_1) CALL dbcsr_t_destroy(tensor_algn_2) CALL dbcsr_t_destroy(tensor_algn_3) CALL timestop(handle) RETURN END IF IF (PRESENT(pgrid_opt_1)) THEN IF (.NOT. new_1) THEN ALLOCATE (pgrid_opt_1) pgrid_opt_1 = opt_pgrid(tensor_1, split_opt) END IF END IF IF (PRESENT(pgrid_opt_2)) THEN IF (.NOT. new_2) THEN ALLOCATE (pgrid_opt_2) pgrid_opt_2 = opt_pgrid(tensor_2, split_opt) END IF END IF IF (PRESENT(pgrid_opt_3)) THEN IF (.NOT. new_3) THEN ALLOCATE (pgrid_opt_3) pgrid_opt_3 = opt_pgrid(tensor_3, split_opt) END IF END IF do_batched = tensor_small%matrix_rep%do_batched > 0 tensors_remapped = .FALSE. IF (new_1 .OR. new_2 .OR. new_3) tensors_remapped = .TRUE. IF (tensors_remapped .AND. do_batched) THEN CALL dbcsr_warn(__LOCATION__, & "Internal process grid optimization disabled because tensors are not in contraction-compatible format") END IF CALL mp_environ(tensor_large%pgrid%mp_comm_2d, 2, pdims_2d, pcoord_2d, periods_2d) ! optimize process grid during batched contraction do_change_pgrid(:) = .FALSE. IF ((.NOT. tensors_remapped) .AND. do_batched) THEN ASSOCIATE (storage => tensor_small%contraction_storage) DBCSR_ASSERT(storage%static) split = dbcsr_tas_info(tensor_large%matrix_rep) do_change_pgrid(:) = & update_contraction_storage(storage, split_opt, split) IF (ANY(do_change_pgrid)) THEN mp_comm_opt = dbcsr_tas_mp_comm(tensor_small%pgrid%mp_comm_2d, split_opt%split_rowcol, NINT(storage%nsplit_avg)) CALL dbcsr_tas_create_split(split_opt_avg, mp_comm_opt, split_opt%split_rowcol, & NINT(storage%nsplit_avg), own_comm=.TRUE.) CALL mp_environ(split_opt_avg%mp_comm, 2, pdims_2d_opt, pcoord_2d, periods_2d) END IF END ASSOCIATE IF (do_change_pgrid(1) .AND. .NOT. do_change_pgrid(2)) THEN ! check if new grid has better subgrid, if not there is no need to change process grid CALL mp_environ(split_opt_avg%mp_comm_group, 2, pdims_sub_opt, pcoord_2d, periods_2d) CALL mp_environ(split%mp_comm_group, 2, pdims_sub, pcoord_2d, periods_2d) pdim_ratio = MAXVAL(REAL(pdims_sub, real_8))/MINVAL(pdims_sub) pdim_ratio_opt = MAXVAL(REAL(pdims_sub_opt, real_8))/MINVAL(pdims_sub_opt) IF (pdim_ratio/pdim_ratio_opt <= default_pdims_accept_ratio**2) THEN do_change_pgrid(1) = .FALSE. CALL dbcsr_tas_release_info(split_opt_avg) END IF END IF END IF IF (unit_nr_prv /= 0) THEN do_write_3 = .TRUE. IF (tensor_contr_3%matrix_rep%do_batched > 0) THEN IF (tensor_contr_3%matrix_rep%mm_storage%batched_out) do_write_3 = .FALSE. END IF IF (do_write_3) THEN CALL dbcsr_t_write_tensor_info(tensor_contr_3, unit_nr_prv, full_info=log_verbose) CALL dbcsr_t_write_tensor_dist(tensor_contr_3, unit_nr_prv) END IF END IF IF (new_3) THEN ! need redistribute if we created new tensor for tensor 3 CALL dbcsr_t_scale(tensor_algn_3, beta) CALL dbcsr_t_copy_expert(tensor_contr_3, tensor_algn_3, summation=.TRUE., move_data=.TRUE.) IF (PRESENT(filter_eps)) CALL dbcsr_t_filter(tensor_algn_3, filter_eps) ! tensor_3 automatically has correct data because tensor_algn_3 contains a matrix ! pointer to data of tensor_3 END IF ! transfer contraction storage CALL dbcsr_t_copy_contraction_storage(tensor_contr_1, tensor_1) CALL dbcsr_t_copy_contraction_storage(tensor_contr_2, tensor_2) CALL dbcsr_t_copy_contraction_storage(tensor_contr_3, tensor_3) IF (unit_nr_prv /= 0) THEN IF (new_3 .AND. do_write_3) CALL dbcsr_t_write_tensor_info(tensor_3, unit_nr_prv, full_info=log_verbose) IF (new_3 .AND. do_write_3) CALL dbcsr_t_write_tensor_dist(tensor_3, unit_nr_prv) END IF CALL dbcsr_t_destroy(tensor_algn_1) CALL dbcsr_t_destroy(tensor_algn_2) CALL dbcsr_t_destroy(tensor_algn_3) IF (do_crop_1) THEN CALL dbcsr_t_destroy(tensor_crop_1) DEALLOCATE (tensor_crop_1) END IF IF (do_crop_2) THEN CALL dbcsr_t_destroy(tensor_crop_2) DEALLOCATE (tensor_crop_2) END IF IF (new_1) THEN CALL dbcsr_t_destroy(tensor_contr_1) DEALLOCATE (tensor_contr_1) END IF IF (new_2) THEN CALL dbcsr_t_destroy(tensor_contr_2) DEALLOCATE (tensor_contr_2) END IF IF (new_3) THEN CALL dbcsr_t_destroy(tensor_contr_3) DEALLOCATE (tensor_contr_3) END IF IF (PRESENT(move_data)) THEN IF (move_data) THEN CALL dbcsr_t_clear(tensor_1) CALL dbcsr_t_clear(tensor_2) END IF END IF IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(A)') repeat("-", 80) WRITE (unit_nr_prv, '(A)') "TENSOR CONTRACTION DONE" WRITE (unit_nr_prv, '(A)') repeat("-", 80) END IF IF (ANY(do_change_pgrid)) THEN pgrid_changed_any = .FALSE. SELECT CASE (max_mm_dim) CASE (1) IF (ALLOCATED(tensor_1%contraction_storage) .AND. ALLOCATED(tensor_3%contraction_storage)) THEN CALL dbcsr_t_change_pgrid_2d(tensor_1, tensor_1%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. CALL dbcsr_t_change_pgrid_2d(tensor_3, tensor_3%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. END IF IF (pgrid_changed_any) THEN IF (tensor_2%matrix_rep%do_batched == 3) THEN ! set flag that process grid has been optimized to make sure that no grid optimizations are done ! in TAS multiply algorithm CALL dbcsr_tas_batched_mm_complete(tensor_2%matrix_rep) END IF END IF CASE (2) IF (ALLOCATED(tensor_1%contraction_storage) .AND. ALLOCATED(tensor_2%contraction_storage)) THEN CALL dbcsr_t_change_pgrid_2d(tensor_1, tensor_1%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. CALL dbcsr_t_change_pgrid_2d(tensor_2, tensor_2%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. END IF IF (pgrid_changed_any) THEN IF (tensor_3%matrix_rep%do_batched == 3) THEN CALL dbcsr_tas_batched_mm_complete(tensor_3%matrix_rep) END IF END IF CASE (3) IF (ALLOCATED(tensor_2%contraction_storage) .AND. ALLOCATED(tensor_3%contraction_storage)) THEN CALL dbcsr_t_change_pgrid_2d(tensor_2, tensor_2%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. CALL dbcsr_t_change_pgrid_2d(tensor_3, tensor_3%pgrid%mp_comm_2d, pdims=pdims_2d_opt, & nsplit=split_opt_avg%ngroup, dimsplit=split_opt_avg%split_rowcol, & pgrid_changed=pgrid_changed, & unit_nr=unit_nr_prv) IF (pgrid_changed) pgrid_changed_any = .TRUE. END IF IF (pgrid_changed_any) THEN IF (tensor_1%matrix_rep%do_batched == 3) THEN CALL dbcsr_tas_batched_mm_complete(tensor_1%matrix_rep) END IF END IF END SELECT CALL dbcsr_tas_release_info(split_opt_avg) END IF IF ((.NOT. tensors_remapped) .AND. do_batched) THEN ! freeze TAS process grids if tensor grids were optimized CALL dbcsr_tas_set_batched_state(tensor_1%matrix_rep, opt_grid=.TRUE.) CALL dbcsr_tas_set_batched_state(tensor_2%matrix_rep, opt_grid=.TRUE.) CALL dbcsr_tas_set_batched_state(tensor_3%matrix_rep, opt_grid=.TRUE.) END IF CALL dbcsr_tas_release_info(split_opt) CALL timestop(handle) END SUBROUTINE SUBROUTINE align_tensor(tensor_in, contract_in, notcontract_in, & !! align tensor index with data tensor_out, contract_out, notcontract_out, indp_in, indp_out) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in INTEGER, DIMENSION(:), INTENT(IN) :: contract_in, notcontract_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out INTEGER, DIMENSION(SIZE(contract_in)), & INTENT(OUT) :: contract_out INTEGER, DIMENSION(SIZE(notcontract_in)), & INTENT(OUT) :: notcontract_out CHARACTER(LEN=1), DIMENSION(ndims_tensor(tensor_in)), INTENT(IN) :: indp_in CHARACTER(LEN=1), DIMENSION(ndims_tensor(tensor_in)), INTENT(OUT) :: indp_out INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: align CALL dbcsr_t_align_index(tensor_in, tensor_out, order=align) contract_out = align(contract_in) notcontract_out = align(notcontract_in) indp_out(align) = indp_in END SUBROUTINE SUBROUTINE reshape_mm_compatible(tensor1, tensor2, tensor1_out, tensor2_out, ind1_free, ind1_linked, & ind2_free, ind2_linked, trans1, trans2, new1, new2, ref_tensor, & nodata1, nodata2, move_data_1, & move_data_2, optimize_dist, unit_nr) !! Prepare tensor for contraction: redistribute to a 2d format which can be contracted by !! matrix multiplication. This routine reshapes the two largest of the three tensors. Redistribution !! is avoided if tensors already in a consistent layout. TYPE(dbcsr_t_type), TARGET, INTENT(INOUT) :: tensor1 !! tensor 1 in TYPE(dbcsr_t_type), TARGET, INTENT(INOUT) :: tensor2 !! tensor 2 in TYPE(dbcsr_t_type), POINTER, INTENT(OUT) :: tensor1_out, tensor2_out !! tensor 1 out !! tensor 2 out INTEGER, DIMENSION(:), INTENT(IN) :: ind1_free, ind2_free !! indices of tensor 1 that are "free" (not linked to any index of tensor 2) INTEGER, DIMENSION(:), INTENT(IN) :: ind1_linked, ind2_linked !! indices of tensor 1 that are linked to indices of tensor 2 !! 1:1 correspondence with ind1_linked CHARACTER(LEN=1), INTENT(OUT) :: trans1, trans2 !! transpose flag of matrix rep. of tensor 1 !! transpose flag of matrix rep. tensor 2 LOGICAL, INTENT(OUT) :: new1, new2 !! whether a new tensor 1 was created !! whether a new tensor 2 was created INTEGER, INTENT(OUT) :: ref_tensor LOGICAL, INTENT(IN), OPTIONAL :: nodata1, nodata2 !! don't copy data of tensor 1 !! don't copy data of tensor 2 LOGICAL, INTENT(INOUT), OPTIONAL :: move_data_1, move_data_2 !! memory optimization: transfer data s.t. tensor1 may be empty on return !! memory optimization: transfer data s.t. tensor2 may be empty on return LOGICAL, INTENT(IN), OPTIONAL :: optimize_dist !! experimental: optimize distribution INTEGER, INTENT(IN), OPTIONAL :: unit_nr !! output unit INTEGER :: compat1, compat1_old, compat2, compat2_old, & unit_nr_prv TYPE(array_list) :: dist_list INTEGER, DIMENSION(:), ALLOCATABLE :: mp_dims TYPE(dbcsr_t_distribution_type) :: dist_in INTEGER(KIND=int_8) :: nblkrows, nblkcols LOGICAL :: optimize_dist_prv INTEGER, DIMENSION(ndims_tensor(tensor1)) :: dims1 INTEGER, DIMENSION(ndims_tensor(tensor2)) :: dims2 TYPE(mp_comm_type) :: comm_2d NULLIFY (tensor1_out, tensor2_out) unit_nr_prv = prep_output_unit(unit_nr) CALL blk_dims_tensor(tensor1, dims1) CALL blk_dims_tensor(tensor2, dims2) IF (PRODUCT(int(dims1, int_8)) .GE. PRODUCT(int(dims2, int_8))) THEN ref_tensor = 1 ELSE ref_tensor = 2 END IF IF (PRESENT(optimize_dist)) THEN optimize_dist_prv = optimize_dist ELSE optimize_dist_prv = .FALSE. END IF compat1 = compat_map(tensor1%nd_index, ind1_linked) compat2 = compat_map(tensor2%nd_index, ind2_linked) compat1_old = compat1 compat2_old = compat2 IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor1%name), ":" SELECT CASE (compat1) CASE (0) WRITE (unit_nr_prv, '(A)') "Not compatible" CASE (1) WRITE (unit_nr_prv, '(A)') "Normal" CASE (2) WRITE (unit_nr_prv, '(A)') "Transposed" END SELECT WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor2%name), ":" SELECT CASE (compat2) CASE (0) WRITE (unit_nr_prv, '(A)') "Not compatible" CASE (1) WRITE (unit_nr_prv, '(A)') "Normal" CASE (2) WRITE (unit_nr_prv, '(A)') "Transposed" END SELECT END IF new1 = .FALSE. new2 = .FALSE. IF (compat1 == 0 .OR. optimize_dist_prv) THEN new1 = .TRUE. END IF IF (compat2 == 0 .OR. optimize_dist_prv) THEN new2 = .TRUE. END IF IF (ref_tensor == 1) THEN ! tensor 1 is reference and tensor 2 is reshaped compatible with tensor 1 IF (compat1 == 0 .OR. optimize_dist_prv) THEN ! tensor 1 is not contraction compatible --> reshape IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "Redistribution of", TRIM(tensor1%name) nblkrows = PRODUCT(INT(dims1(ind1_linked), KIND=int_8)) nblkcols = PRODUCT(INT(dims1(ind1_free), KIND=int_8)) comm_2d = dbcsr_tas_mp_comm(tensor1%pgrid%mp_comm_2d, nblkrows, nblkcols) ALLOCATE (tensor1_out) CALL dbcsr_t_remap(tensor1, ind1_linked, ind1_free, tensor1_out, comm_2d=comm_2d, & nodata=nodata1, move_data=move_data_1) CALL mp_comm_free(comm_2d) compat1 = 1 ELSE IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "No redistribution of", TRIM(tensor1%name) tensor1_out => tensor1 END IF IF (compat2 == 0 .OR. optimize_dist_prv) THEN ! tensor 2 is not contraction compatible --> reshape IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A,1X,A,1X,A)') "Redistribution of", & TRIM(tensor2%name), "compatible with", TRIM(tensor1%name) dist_in = dbcsr_t_distribution(tensor1_out) dist_list = array_sublist(dist_in%nd_dist, ind1_linked) IF (compat1 == 1) THEN ! linked index is first 2d dimension ! get distribution of linked index, tensor 2 must adopt this distribution ! get grid dimensions of linked index ALLOCATE (mp_dims(ndims_mapping_row(dist_in%pgrid%nd_index_grid))) CALL dbcsr_t_get_mapping_info(dist_in%pgrid%nd_index_grid, dims1_2d=mp_dims) ALLOCATE (tensor2_out) CALL dbcsr_t_remap(tensor2, ind2_linked, ind2_free, tensor2_out, comm_2d=dist_in%pgrid%mp_comm_2d, & dist1=dist_list, mp_dims_1=mp_dims, nodata=nodata2, move_data=move_data_2) ELSEIF (compat1 == 2) THEN ! linked index is second 2d dimension ! get distribution of linked index, tensor 2 must adopt this distribution ! get grid dimensions of linked index ALLOCATE (mp_dims(ndims_mapping_column(dist_in%pgrid%nd_index_grid))) CALL dbcsr_t_get_mapping_info(dist_in%pgrid%nd_index_grid, dims2_2d=mp_dims) ALLOCATE (tensor2_out) CALL dbcsr_t_remap(tensor2, ind2_free, ind2_linked, tensor2_out, comm_2d=dist_in%pgrid%mp_comm_2d, & dist2=dist_list, mp_dims_2=mp_dims, nodata=nodata2, move_data=move_data_2) ELSE DBCSR_ABORT("should not happen") END IF compat2 = compat1 ELSE IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "No redistribution of", TRIM(tensor2%name) tensor2_out => tensor2 END IF ELSE ! tensor 2 is reference and tensor 1 is reshaped compatible with tensor 2 IF (compat2 == 0 .OR. optimize_dist_prv) THEN ! tensor 2 is not contraction compatible --> reshape IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "Redistribution of", TRIM(tensor2%name) nblkrows = PRODUCT(INT(dims2(ind2_linked), KIND=int_8)) nblkcols = PRODUCT(INT(dims2(ind2_free), KIND=int_8)) comm_2d = dbcsr_tas_mp_comm(tensor2%pgrid%mp_comm_2d, nblkrows, nblkcols) ALLOCATE (tensor2_out) CALL dbcsr_t_remap(tensor2, ind2_linked, ind2_free, tensor2_out, nodata=nodata2, move_data=move_data_2) CALL mp_comm_free(comm_2d) compat2 = 1 ELSE IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "No redistribution of", TRIM(tensor2%name) tensor2_out => tensor2 END IF IF (compat1 == 0 .OR. optimize_dist_prv) THEN ! tensor 1 is not contraction compatible --> reshape IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A,1X,A,1X,A)') "Redistribution of", TRIM(tensor1%name), & "compatible with", TRIM(tensor2%name) dist_in = dbcsr_t_distribution(tensor2_out) dist_list = array_sublist(dist_in%nd_dist, ind2_linked) IF (compat2 == 1) THEN ALLOCATE (mp_dims(ndims_mapping_row(dist_in%pgrid%nd_index_grid))) CALL dbcsr_t_get_mapping_info(dist_in%pgrid%nd_index_grid, dims1_2d=mp_dims) ALLOCATE (tensor1_out) CALL dbcsr_t_remap(tensor1, ind1_linked, ind1_free, tensor1_out, comm_2d=dist_in%pgrid%mp_comm_2d, & dist1=dist_list, mp_dims_1=mp_dims, nodata=nodata1, move_data=move_data_1) ELSEIF (compat2 == 2) THEN ALLOCATE (mp_dims(ndims_mapping_column(dist_in%pgrid%nd_index_grid))) CALL dbcsr_t_get_mapping_info(dist_in%pgrid%nd_index_grid, dims2_2d=mp_dims) ALLOCATE (tensor1_out) CALL dbcsr_t_remap(tensor1, ind1_free, ind1_linked, tensor1_out, comm_2d=dist_in%pgrid%mp_comm_2d, & dist2=dist_list, mp_dims_2=mp_dims, nodata=nodata1, move_data=move_data_1) ELSE DBCSR_ABORT("should not happen") END IF compat1 = compat2 ELSE IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "No redistribution of", TRIM(tensor1%name) tensor1_out => tensor1 END IF END IF SELECT CASE (compat1) CASE (1) trans1 = dbcsr_no_transpose CASE (2) trans1 = dbcsr_transpose CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT SELECT CASE (compat2) CASE (1) trans2 = dbcsr_no_transpose CASE (2) trans2 = dbcsr_transpose CASE DEFAULT DBCSR_ABORT("should not happen") END SELECT IF (unit_nr_prv > 0) THEN IF (compat1 .NE. compat1_old) THEN WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor1_out%name), ":" SELECT CASE (compat1) CASE (0) WRITE (unit_nr_prv, '(A)') "Not compatible" CASE (1) WRITE (unit_nr_prv, '(A)') "Normal" CASE (2) WRITE (unit_nr_prv, '(A)') "Transposed" END SELECT END IF IF (compat2 .NE. compat2_old) THEN WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor2_out%name), ":" SELECT CASE (compat2) CASE (0) WRITE (unit_nr_prv, '(A)') "Not compatible" CASE (1) WRITE (unit_nr_prv, '(A)') "Normal" CASE (2) WRITE (unit_nr_prv, '(A)') "Transposed" END SELECT END IF END IF IF (new1 .AND. PRESENT(move_data_1)) move_data_1 = .TRUE. IF (new2 .AND. PRESENT(move_data_2)) move_data_2 = .TRUE. END SUBROUTINE SUBROUTINE reshape_mm_small(tensor_in, ind1, ind2, tensor_out, trans, new, nodata, move_data, unit_nr) !! Prepare tensor for contraction: redistribute to a 2d format which can be contracted by !! matrix multiplication. This routine reshapes the smallest of the three tensors. TYPE(dbcsr_t_type), TARGET, INTENT(INOUT) :: tensor_in !! tensor in INTEGER, DIMENSION(:), INTENT(IN) :: ind1, ind2 !! index that should be mapped to first matrix dimension !! index that should be mapped to second matrix dimension TYPE(dbcsr_t_type), POINTER, INTENT(OUT) :: tensor_out !! tensor out CHARACTER(LEN=1), INTENT(OUT) :: trans !! transpose flag of matrix rep. LOGICAL, INTENT(OUT) :: new !! whether a new tensor was created for tensor_out LOGICAL, INTENT(IN), OPTIONAL :: nodata, move_data !! don't copy tensor data !! memory optimization: transfer data s.t. tensor_in may be empty on return INTEGER, INTENT(IN), OPTIONAL :: unit_nr !! output unit INTEGER :: compat1, compat2, compat1_old, compat2_old, unit_nr_prv LOGICAL :: nodata_prv NULLIFY (tensor_out) IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF unit_nr_prv = prep_output_unit(unit_nr) new = .FALSE. compat1 = compat_map(tensor_in%nd_index, ind1) compat2 = compat_map(tensor_in%nd_index, ind2) compat1_old = compat1; compat2_old = compat2 IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor_in%name), ":" IF (compat1 == 1 .AND. compat2 == 2) THEN WRITE (unit_nr_prv, '(A)') "Normal" ELSEIF (compat1 == 2 .AND. compat2 == 1) THEN WRITE (unit_nr_prv, '(A)') "Transposed" ELSE WRITE (unit_nr_prv, '(A)') "Not compatible" END IF END IF IF (compat1 == 0 .or. compat2 == 0) THEN ! index mapping not compatible with contract index IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "Redistribution of", TRIM(tensor_in%name) ALLOCATE (tensor_out) CALL dbcsr_t_remap(tensor_in, ind1, ind2, tensor_out, nodata=nodata, move_data=move_data) CALL dbcsr_t_copy_contraction_storage(tensor_in, tensor_out) compat1 = 1 compat2 = 2 new = .TRUE. ELSE IF (unit_nr_prv > 0) WRITE (unit_nr_prv, '(T2,A,1X,A)') "No redistribution of", TRIM(tensor_in%name) tensor_out => tensor_in END IF IF (compat1 == 1 .AND. compat2 == 2) THEN trans = dbcsr_no_transpose ELSEIF (compat1 == 2 .AND. compat2 == 1) THEN trans = dbcsr_transpose ELSE DBCSR_ABORT("this should not happen") END IF IF (unit_nr_prv > 0) THEN IF (compat1_old .NE. compat1 .OR. compat2_old .NE. compat2) THEN WRITE (unit_nr_prv, '(T2,A,1X,A,A,1X)', advance='no') "compatibility of", TRIM(tensor_out%name), ":" IF (compat1 == 1 .AND. compat2 == 2) THEN WRITE (unit_nr_prv, '(A)') "Normal" ELSEIF (compat1 == 2 .AND. compat2 == 1) THEN WRITE (unit_nr_prv, '(A)') "Transposed" ELSE WRITE (unit_nr_prv, '(A)') "Not compatible" END IF END IF END IF END SUBROUTINE FUNCTION update_contraction_storage(storage, split_opt, split) RESULT(do_change_pgrid) !! update contraction storage that keeps track of process grids during a batched contraction !! and decide if tensor process grid needs to be optimized TYPE(dbcsr_t_contraction_storage), INTENT(INOUT) :: storage TYPE(dbcsr_tas_split_info), INTENT(IN) :: split_opt !! optimized TAS process grid TYPE(dbcsr_tas_split_info), INTENT(IN) :: split !! current TAS process grid INTEGER, DIMENSION(2) :: pdims_opt, coor, pdims, pdims_sub LOGICAL, DIMENSION(2) :: periods LOGICAL, DIMENSION(2) :: do_change_pgrid REAL(kind=real_8) :: change_criterion, pdims_ratio INTEGER :: nsplit_opt, nsplit DBCSR_ASSERT(ALLOCATED(split_opt%ngroup_opt)) nsplit_opt = split_opt%ngroup_opt nsplit = split%ngroup CALL mp_environ(split_opt%mp_comm, 2, pdims_opt, coor, periods) CALL mp_environ(split%mp_comm, 2, pdims, coor, periods) storage%ibatch = storage%ibatch + 1 storage%nsplit_avg = (storage%nsplit_avg*REAL(storage%ibatch - 1, real_8) + REAL(nsplit_opt, real_8)) & /REAL(storage%ibatch, real_8) SELECT CASE (split_opt%split_rowcol) CASE (rowsplit) pdims_ratio = REAL(pdims(1), real_8)/pdims(2) CASE (colsplit) pdims_ratio = REAL(pdims(2), real_8)/pdims(1) END SELECT do_change_pgrid(:) = .FALSE. ! check for process grid dimensions CALL mp_environ(split%mp_comm_group, 2, pdims_sub, coor, periods) change_criterion = MAXVAL(REAL(pdims_sub, real_8))/MINVAL(pdims_sub) IF (change_criterion > default_pdims_accept_ratio**2) do_change_pgrid(1) = .TRUE. ! check for split factor change_criterion = MAX(REAL(nsplit, real_8)/storage%nsplit_avg, REAL(storage%nsplit_avg, real_8)/nsplit) IF (change_criterion > default_nsplit_accept_ratio) do_change_pgrid(2) = .TRUE. END FUNCTION FUNCTION compat_map(nd_index, compat_ind) !! Check if 2d index is compatible with tensor index TYPE(nd_to_2d_mapping), INTENT(IN) :: nd_index INTEGER, DIMENSION(:), INTENT(IN) :: compat_ind INTEGER, DIMENSION(ndims_mapping_row(nd_index)) :: map1 INTEGER, DIMENSION(ndims_mapping_column(nd_index)) :: map2 INTEGER :: compat_map CALL dbcsr_t_get_mapping_info(nd_index, map1_2d=map1, map2_2d=map2) compat_map = 0 IF (array_eq_i(map1, compat_ind)) THEN compat_map = 1 ELSEIF (array_eq_i(map2, compat_ind)) THEN compat_map = 2 END IF END FUNCTION SUBROUTINE invert_transpose_flag(trans_flag) CHARACTER(LEN=1), INTENT(INOUT) :: trans_flag IF (trans_flag == dbcsr_transpose) THEN trans_flag = dbcsr_no_transpose ELSEIF (trans_flag == dbcsr_no_transpose) THEN trans_flag = dbcsr_transpose END IF END SUBROUTINE SUBROUTINE index_linked_sort(ind_ref, ind_dep) INTEGER, DIMENSION(:), INTENT(INOUT) :: ind_ref, ind_dep INTEGER, DIMENSION(SIZE(ind_ref)) :: sort_indices CALL sort(ind_ref, SIZE(ind_ref), sort_indices) ind_dep(:) = ind_dep(sort_indices) END SUBROUTINE FUNCTION opt_pgrid(tensor, tas_split_info) TYPE(dbcsr_t_type), INTENT(IN) :: tensor TYPE(dbcsr_tas_split_info), INTENT(IN) :: tas_split_info INTEGER, DIMENSION(ndims_matrix_row(tensor)) :: map1 INTEGER, DIMENSION(ndims_matrix_column(tensor)) :: map2 TYPE(dbcsr_t_pgrid_type) :: opt_pgrid INTEGER, DIMENSION(ndims_tensor(tensor)) :: dims CALL dbcsr_t_get_mapping_info(tensor%pgrid%nd_index_grid, map1_2d=map1, map2_2d=map2) CALL blk_dims_tensor(tensor, dims) opt_pgrid = dbcsr_t_nd_mp_comm(tas_split_info%mp_comm, map1, map2, tdims=dims) ALLOCATE (opt_pgrid%tas_split_info, SOURCE=tas_split_info) CALL dbcsr_tas_info_hold(opt_pgrid%tas_split_info) END FUNCTION SUBROUTINE dbcsr_t_remap(tensor_in, map1_2d, map2_2d, tensor_out, comm_2d, dist1, dist2, & mp_dims_1, mp_dims_2, name, nodata, move_data) !! Copy tensor to tensor with modified index mapping TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d !! new index mapping !! new index mapping TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out CHARACTER(len=*), INTENT(IN), OPTIONAL :: name LOGICAL, INTENT(IN), OPTIONAL :: nodata, move_data TYPE(mp_comm_type), INTENT(IN), OPTIONAL :: comm_2d TYPE(array_list), INTENT(IN), OPTIONAL :: dist1, dist2 INTEGER, DIMENSION(SIZE(map1_2d)), OPTIONAL :: mp_dims_1 INTEGER, DIMENSION(SIZE(map2_2d)), OPTIONAL :: mp_dims_2 CHARACTER(len=default_string_length) :: name_tmp INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("blk_sizes")}$, & ${varlist("nd_dist")}$ TYPE(dbcsr_t_distribution_type) :: dist INTEGER :: handle, i INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: pdims, myploc CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_remap' LOGICAL :: nodata_prv TYPE(dbcsr_t_pgrid_type) :: comm_nd TYPE(mp_comm_type) :: comm_2d_prv CALL timeset(routineN, handle) IF (PRESENT(name)) THEN name_tmp = name ELSE name_tmp = tensor_in%name END IF IF (PRESENT(dist1)) THEN DBCSR_ASSERT(PRESENT(mp_dims_1)) END IF IF (PRESENT(dist2)) THEN DBCSR_ASSERT(PRESENT(mp_dims_2)) END IF IF (PRESENT(comm_2d)) THEN comm_2d_prv = comm_2d ELSE comm_2d_prv = tensor_in%pgrid%mp_comm_2d END IF comm_nd = dbcsr_t_nd_mp_comm(comm_2d_prv, map1_2d, map2_2d, dims1_nd=mp_dims_1, dims2_nd=mp_dims_2) CALL mp_environ_pgrid(comm_nd, pdims, myploc) #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL get_arrays(tensor_in%blk_sizes, ${varlist("blk_sizes", nmax=ndim)}$) END IF #:endfor #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN #:for idim in range(1, ndim+1) IF (PRESENT(dist1)) THEN IF (ANY(map1_2d == ${idim}$)) THEN i = MINLOC(map1_2d, dim=1, mask=map1_2d == ${idim}$) ! i is location of idim in map1_2d CALL get_ith_array(dist1, i, nd_dist_${idim}$) END IF END IF IF (PRESENT(dist2)) THEN IF (ANY(map2_2d == ${idim}$)) THEN i = MINLOC(map2_2d, dim=1, mask=map2_2d == ${idim}$) ! i is location of idim in map2_2d CALL get_ith_array(dist2, i, nd_dist_${idim}$) END IF END IF IF (.NOT. ALLOCATED(nd_dist_${idim}$)) THEN ALLOCATE (nd_dist_${idim}$ (SIZE(blk_sizes_${idim}$))) CALL dbcsr_t_default_distvec(SIZE(blk_sizes_${idim}$), pdims(${idim}$), blk_sizes_${idim}$, nd_dist_${idim}$) END IF #:endfor CALL dbcsr_t_distribution_new_expert(dist, comm_nd, map1_2d, map2_2d, & ${varlist("nd_dist", nmax=ndim)}$, own_comm=.TRUE.) END IF #:endfor #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL dbcsr_t_create(tensor_out, name_tmp, dist, & map1_2d, map2_2d, dbcsr_tas_get_data_type(tensor_in%matrix_rep), & ${varlist("blk_sizes", nmax=ndim)}$) END IF #:endfor IF (PRESENT(nodata)) THEN nodata_prv = nodata ELSE nodata_prv = .FALSE. END IF IF (.NOT. nodata_prv) CALL dbcsr_t_copy_expert(tensor_in, tensor_out, move_data=move_data) CALL dbcsr_t_distribution_destroy(dist) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_align_index(tensor_in, tensor_out, order) !! Align index with data TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out INTEGER, DIMENSION(ndims_matrix_row(tensor_in)) :: map1_2d INTEGER, DIMENSION(ndims_matrix_column(tensor_in)) :: map2_2d INTEGER, DIMENSION(ndims_tensor(tensor_in)), & INTENT(OUT), OPTIONAL :: order !! permutation resulting from alignment INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: order_prv CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_align_index' INTEGER :: handle CALL timeset(routineN, handle) CALL dbcsr_t_get_mapping_info(tensor_in%nd_index_blk, map1_2d=map1_2d, map2_2d=map2_2d) order_prv = dbcsr_t_inverse_order([map1_2d, map2_2d]) CALL dbcsr_t_permute_index(tensor_in, tensor_out, order=order_prv) IF (PRESENT(order)) order = order_prv CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_permute_index(tensor_in, tensor_out, order) !! Create new tensor by reordering index, data is copied exactly (shallow copy) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out INTEGER, DIMENSION(ndims_tensor(tensor_in)), & INTENT(IN) :: order TYPE(nd_to_2d_mapping) :: nd_index_blk_rs, nd_index_rs CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_permute_index' INTEGER :: handle INTEGER :: ndims CALL timeset(routineN, handle) ndims = ndims_tensor(tensor_in) CALL permute_index(tensor_in%nd_index, nd_index_rs, order) CALL permute_index(tensor_in%nd_index_blk, nd_index_blk_rs, order) CALL permute_index(tensor_in%pgrid%nd_index_grid, tensor_out%pgrid%nd_index_grid, order) tensor_out%matrix_rep => tensor_in%matrix_rep tensor_out%owns_matrix = .FALSE. tensor_out%nd_index = nd_index_rs tensor_out%nd_index_blk = nd_index_blk_rs tensor_out%pgrid%mp_comm_2d = tensor_in%pgrid%mp_comm_2d IF (ALLOCATED(tensor_in%pgrid%tas_split_info)) THEN ALLOCATE (tensor_out%pgrid%tas_split_info, SOURCE=tensor_in%pgrid%tas_split_info) END IF tensor_out%refcount => tensor_in%refcount CALL dbcsr_t_hold(tensor_out) CALL reorder_arrays(tensor_in%blk_sizes, tensor_out%blk_sizes, order) CALL reorder_arrays(tensor_in%blk_offsets, tensor_out%blk_offsets, order) CALL reorder_arrays(tensor_in%nd_dist, tensor_out%nd_dist, order) CALL reorder_arrays(tensor_in%blks_local, tensor_out%blks_local, order) ALLOCATE (tensor_out%nblks_local(ndims)) ALLOCATE (tensor_out%nfull_local(ndims)) tensor_out%nblks_local(order) = tensor_in%nblks_local(:) tensor_out%nfull_local(order) = tensor_in%nfull_local(:) tensor_out%name = tensor_in%name tensor_out%valid = .TRUE. IF (ALLOCATED(tensor_in%contraction_storage)) THEN ALLOCATE (tensor_out%contraction_storage, SOURCE=tensor_in%contraction_storage) CALL destroy_array_list(tensor_out%contraction_storage%batch_ranges) CALL reorder_arrays(tensor_in%contraction_storage%batch_ranges, tensor_out%contraction_storage%batch_ranges, order) END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_contract_index(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1, bounds_2, bounds_3, & filter_eps, & nblks_local, result_index) !! get indices of non-zero tensor blocks for contraction result without actually !! performing contraction. !! this is an estimate based on block norm multiplication. !! See documentation of dbcsr_t_contract. TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_1 TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_2 TYPE(dbcsr_scalar_type), INTENT(IN) :: beta INTEGER, DIMENSION(:), INTENT(IN) :: contract_1 INTEGER, DIMENSION(:), INTENT(IN) :: contract_2 INTEGER, DIMENSION(:), INTENT(IN) :: map_1 INTEGER, DIMENSION(:), INTENT(IN) :: map_2 INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_1 INTEGER, DIMENSION(:), INTENT(IN) :: notcontract_2 TYPE(dbcsr_t_type), INTENT(INOUT), TARGET :: tensor_3 INTEGER, DIMENSION(2, SIZE(contract_1)), & INTENT(IN), OPTIONAL :: bounds_1 INTEGER, DIMENSION(2, SIZE(notcontract_1)), & INTENT(IN), OPTIONAL :: bounds_2 INTEGER, DIMENSION(2, SIZE(notcontract_2)), & INTENT(IN), OPTIONAL :: bounds_3 REAL(KIND=real_8), INTENT(IN), OPTIONAL :: filter_eps INTEGER, INTENT(OUT) :: nblks_local !! number of local blocks on this MPI rank INTEGER, DIMENSION(dbcsr_t_max_nblks_local(tensor_3), ndims_tensor(tensor_3)), & INTENT(OUT) :: result_index !! indices of local non-zero tensor blocks for tensor_3 !! only the elements result_index(:nblks_local, :) are relevant (all others are set to 0) CALL dbcsr_t_contract_expert(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1=bounds_1, & bounds_2=bounds_2, & bounds_3=bounds_3, & filter_eps=filter_eps, & nblks_local=nblks_local, & result_index=result_index) END SUBROUTINE SUBROUTINE dbcsr_t_map_bounds_to_tensors(tensor_1, tensor_2, & contract_1, notcontract_1, & contract_2, notcontract_2, & bounds_t1, bounds_t2, & bounds_1, bounds_2, bounds_3, & do_crop_1, do_crop_2) !! Map contraction bounds to bounds referring to tensor indices !! see dbcsr_t_contract for docu of dummy arguments TYPE(dbcsr_t_type), INTENT(IN) :: tensor_1, tensor_2 INTEGER, DIMENSION(:), INTENT(IN) :: contract_1, contract_2, & notcontract_1, notcontract_2 INTEGER, DIMENSION(2, ndims_tensor(tensor_1)), & INTENT(OUT) :: bounds_t1 !! bounds mapped to tensor_1 INTEGER, DIMENSION(2, ndims_tensor(tensor_2)), & INTENT(OUT) :: bounds_t2 !! bounds mapped to tensor_2 INTEGER, DIMENSION(2, SIZE(contract_1)), & INTENT(IN), OPTIONAL :: bounds_1 INTEGER, DIMENSION(2, SIZE(notcontract_1)), & INTENT(IN), OPTIONAL :: bounds_2 INTEGER, DIMENSION(2, SIZE(notcontract_2)), & INTENT(IN), OPTIONAL :: bounds_3 LOGICAL, INTENT(OUT), OPTIONAL :: do_crop_1, do_crop_2 !! whether tensor 1 should be cropped !! whether tensor 2 should be cropped LOGICAL, DIMENSION(2) :: do_crop do_crop = .FALSE. bounds_t1(1, :) = 1 CALL dbcsr_t_get_info(tensor_1, nfull_total=bounds_t1(2, :)) bounds_t2(1, :) = 1 CALL dbcsr_t_get_info(tensor_2, nfull_total=bounds_t2(2, :)) IF (PRESENT(bounds_1)) THEN bounds_t1(:, contract_1) = bounds_1 do_crop(1) = .TRUE. bounds_t2(:, contract_2) = bounds_1 do_crop(2) = .TRUE. END IF IF (PRESENT(bounds_2)) THEN bounds_t1(:, notcontract_1) = bounds_2 do_crop(1) = .TRUE. END IF IF (PRESENT(bounds_3)) THEN bounds_t2(:, notcontract_2) = bounds_3 do_crop(2) = .TRUE. END IF IF (PRESENT(do_crop_1)) do_crop_1 = do_crop(1) IF (PRESENT(do_crop_2)) do_crop_2 = do_crop(2) END SUBROUTINE SUBROUTINE dbcsr_t_print_contraction_index(tensor_1, indchar1, tensor_2, indchar2, tensor_3, indchar3, unit_nr) !! print tensor contraction indices in a human readable way TYPE(dbcsr_t_type), INTENT(IN) :: tensor_1, tensor_2, tensor_3 CHARACTER(LEN=1), DIMENSION(ndims_tensor(tensor_1)), INTENT(IN) :: indchar1 !! characters printed for index of tensor 1 CHARACTER(LEN=1), DIMENSION(ndims_tensor(tensor_2)), INTENT(IN) :: indchar2 !! characters printed for index of tensor 2 CHARACTER(LEN=1), DIMENSION(ndims_tensor(tensor_3)), INTENT(IN) :: indchar3 !! characters printed for index of tensor 3 INTEGER, INTENT(IN) :: unit_nr !! output unit INTEGER, DIMENSION(ndims_matrix_row(tensor_1)) :: map11 INTEGER, DIMENSION(ndims_matrix_column(tensor_1)) :: map12 INTEGER, DIMENSION(ndims_matrix_row(tensor_2)) :: map21 INTEGER, DIMENSION(ndims_matrix_column(tensor_2)) :: map22 INTEGER, DIMENSION(ndims_matrix_row(tensor_3)) :: map31 INTEGER, DIMENSION(ndims_matrix_column(tensor_3)) :: map32 INTEGER :: ichar1, ichar2, ichar3, unit_nr_prv unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv /= 0) THEN CALL dbcsr_t_get_mapping_info(tensor_1%nd_index_blk, map1_2d=map11, map2_2d=map12) CALL dbcsr_t_get_mapping_info(tensor_2%nd_index_blk, map1_2d=map21, map2_2d=map22) CALL dbcsr_t_get_mapping_info(tensor_3%nd_index_blk, map1_2d=map31, map2_2d=map32) END IF IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, '(T2,A)') "INDEX INFO" WRITE (unit_nr_prv, '(T15,A)', advance='no') "tensor index: (" DO ichar1 = 1, SIZE(indchar1) WRITE (unit_nr_prv, '(A1)', advance='no') indchar1(ichar1) END DO WRITE (unit_nr_prv, '(A)', advance='no') ") x (" DO ichar2 = 1, SIZE(indchar2) WRITE (unit_nr_prv, '(A1)', advance='no') indchar2(ichar2) END DO WRITE (unit_nr_prv, '(A)', advance='no') ") = (" DO ichar3 = 1, SIZE(indchar3) WRITE (unit_nr_prv, '(A1)', advance='no') indchar3(ichar3) END DO WRITE (unit_nr_prv, '(A)') ")" WRITE (unit_nr_prv, '(T15,A)', advance='no') "matrix index: (" DO ichar1 = 1, SIZE(map11) WRITE (unit_nr_prv, '(A1)', advance='no') indchar1(map11(ichar1)) END DO WRITE (unit_nr_prv, '(A1)', advance='no') "|" DO ichar1 = 1, SIZE(map12) WRITE (unit_nr_prv, '(A1)', advance='no') indchar1(map12(ichar1)) END DO WRITE (unit_nr_prv, '(A)', advance='no') ") x (" DO ichar2 = 1, SIZE(map21) WRITE (unit_nr_prv, '(A1)', advance='no') indchar2(map21(ichar2)) END DO WRITE (unit_nr_prv, '(A1)', advance='no') "|" DO ichar2 = 1, SIZE(map22) WRITE (unit_nr_prv, '(A1)', advance='no') indchar2(map22(ichar2)) END DO WRITE (unit_nr_prv, '(A)', advance='no') ") = (" DO ichar3 = 1, SIZE(map31) WRITE (unit_nr_prv, '(A1)', advance='no') indchar3(map31(ichar3)) END DO WRITE (unit_nr_prv, '(A1)', advance='no') "|" DO ichar3 = 1, SIZE(map32) WRITE (unit_nr_prv, '(A1)', advance='no') indchar3(map32(ichar3)) END DO WRITE (unit_nr_prv, '(A)') ")" END IF END SUBROUTINE SUBROUTINE dbcsr_t_batched_contract_init(tensor, ${varlist("batch_range")}$) !! Initialize batched contraction for this tensor. !! !! Explanation: A batched contraction is a contraction performed in several consecutive steps by !! specification of bounds in dbcsr_t_contract. This can be used to reduce memory by a large factor. !! The routines dbcsr_t_batched_contract_init and dbcsr_t_batched_contract_finalize should be !! called to define the scope of a batched contraction as this enables important optimizations !! (adapting communication scheme to batches and adapting process grid to multiplication algorithm). !! The routines dbcsr_t_batched_contract_init and dbcsr_t_batched_contract_finalize must be called !! before the first and after the last contraction step on all 3 tensors. !! !! Requirements: !! - the tensors are in a compatible matrix layout (see documentation of `dbcsr_t_contract`, note 2 & 3). !! If they are not, process grid optimizations are disabled and a warning is issued. !! - within the scope of a batched contraction, it is not allowed to access or change tensor data !! except by calling the routines dbcsr_t_contract & dbcsr_t_copy. !! - the bounds affecting indices of the smallest tensor must not change in the course of a batched !! contraction (todo: get rid of this requirement). !! !! Side effects: !! - the parallel layout (process grid and distribution) of all tensors may change. In order to !! disable the process grid optimization including this side effect, call this routine only on the !! smallest of the 3 tensors. !! !! @note !! Note 1: for an example of batched contraction see `examples/dbcsr_tensor_example.F`. !! (todo: the example is outdated and should be updated). !! !! Note 2: it is meaningful to use this feature if the contraction consists of one batch only !! but if multiple contractions involving the same 3 tensors are performed !! (batched_contract_init and batched_contract_finalize must then be called before/after each !! contraction call). The process grid is then optimized after the first contraction !! and future contraction may profit from this optimization. !! @endnote TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(:), OPTIONAL, INTENT(IN) :: ${varlist("batch_range")}$ !! For internal load balancing optimizations, optionally specify the index ranges of !! batched contraction. !! batch_range_i refers to the ith tensor dimension and contains all block indices starting !! a new range. The size should be the number of ranges plus one, the last element being the !! block index plus one of the last block in the last range. INTEGER, DIMENSION(ndims_tensor(tensor)) :: tdims INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("batch_range_prv")}$ LOGICAL :: static_range CALL dbcsr_t_get_info(tensor, nblks_total=tdims) static_range = .TRUE. #:for idim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${idim}$) THEN IF (PRESENT(batch_range_${idim}$)) THEN CALL allocate_any(batch_range_prv_${idim}$, source=batch_range_${idim}$) static_range = .FALSE. ELSE ALLOCATE (batch_range_prv_${idim}$ (2)) batch_range_prv_${idim}$ (1) = 1 batch_range_prv_${idim}$ (2) = tdims(${idim}$) + 1 END IF END IF #:endfor ALLOCATE (tensor%contraction_storage) tensor%contraction_storage%static = static_range IF (static_range) THEN CALL dbcsr_tas_batched_mm_init(tensor%matrix_rep) END IF tensor%contraction_storage%nsplit_avg = 0.0_real_8 tensor%contraction_storage%ibatch = 0 #:for ndim in range(1, maxdim+1) IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL create_array_list(tensor%contraction_storage%batch_ranges, ${ndim}$, & ${varlist("batch_range_prv", nmax=ndim)}$) END IF #:endfor END SUBROUTINE SUBROUTINE dbcsr_t_batched_contract_finalize(tensor, unit_nr) !! finalize batched contraction. This performs all communication that has been postponed in the !! contraction calls. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, INTENT(IN), OPTIONAL :: unit_nr LOGICAL :: do_write INTEGER :: unit_nr_prv, handle CALL mp_sync(tensor%pgrid%mp_comm_2d) CALL timeset("dbcsr_t_total", handle) unit_nr_prv = prep_output_unit(unit_nr) do_write = .FALSE. IF (tensor%contraction_storage%static) THEN IF (tensor%matrix_rep%do_batched > 0) THEN IF (tensor%matrix_rep%mm_storage%batched_out) do_write = .TRUE. END IF CALL dbcsr_tas_batched_mm_finalize(tensor%matrix_rep) END IF IF (do_write .AND. unit_nr_prv /= 0) THEN IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "FINALIZING BATCHED PROCESSING OF MATMUL" END IF CALL dbcsr_t_write_tensor_info(tensor, unit_nr_prv) CALL dbcsr_t_write_tensor_dist(tensor, unit_nr_prv) END IF CALL destroy_array_list(tensor%contraction_storage%batch_ranges) DEALLOCATE (tensor%contraction_storage) CALL mp_sync(tensor%pgrid%mp_comm_2d) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_change_pgrid(tensor, pgrid, ${varlist("batch_range")}$, & nodata, pgrid_changed, unit_nr) !! change the process grid of a tensor TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid INTEGER, DIMENSION(:), OPTIONAL, INTENT(IN) :: ${varlist("batch_range")}$ !! For internal load balancing optimizations, optionally specify the index ranges of !! batched contraction. !! batch_range_i refers to the ith tensor dimension and contains all block indices starting !! a new range. The size should be the number of ranges plus one, the last element being the !! block index plus one of the last block in the last range. LOGICAL, INTENT(IN), OPTIONAL :: nodata !! optionally don't copy the tensor data (then tensor is empty on returned) LOGICAL, INTENT(OUT), OPTIONAL :: pgrid_changed INTEGER, INTENT(IN), OPTIONAL :: unit_nr CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_change_pgrid' CHARACTER(default_string_length) :: name INTEGER :: handle INTEGER, ALLOCATABLE, DIMENSION(:) :: ${varlist("bs")}$, & ${varlist("dist")}$ INTEGER, DIMENSION(ndims_tensor(tensor)) :: pcoord, pcoord_ref, pdims, pdims_ref, & tdims TYPE(dbcsr_t_type) :: t_tmp TYPE(dbcsr_t_distribution_type) :: dist INTEGER, DIMENSION(ndims_matrix_row(tensor)) :: map1 INTEGER, & DIMENSION(ndims_matrix_column(tensor)) :: map2 LOGICAL, DIMENSION(ndims_tensor(tensor)) :: mem_aware INTEGER, DIMENSION(ndims_tensor(tensor)) :: nbatch INTEGER :: ind1, ind2, batch_size, ibatch IF (PRESENT(pgrid_changed)) pgrid_changed = .FALSE. CALL mp_environ_pgrid(pgrid, pdims, pcoord) CALL mp_environ_pgrid(tensor%pgrid, pdims_ref, pcoord_ref) IF (ALL(pdims == pdims_ref)) THEN IF (ALLOCATED(pgrid%tas_split_info) .AND. ALLOCATED(tensor%pgrid%tas_split_info)) THEN IF (pgrid%tas_split_info%ngroup == tensor%pgrid%tas_split_info%ngroup) THEN RETURN END IF END IF END IF CALL timeset(routineN, handle) #:for idim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${idim}$) THEN mem_aware(${idim}$) = PRESENT(batch_range_${idim}$) IF (mem_aware(${idim}$)) nbatch(${idim}$) = SIZE(batch_range_${idim}$) - 1 END IF #:endfor CALL dbcsr_t_get_info(tensor, nblks_total=tdims, name=name) #:for idim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${idim}$) THEN ALLOCATE (bs_${idim}$ (dbcsr_t_nblks_total(tensor, ${idim}$))) CALL get_ith_array(tensor%blk_sizes, ${idim}$, bs_${idim}$) ALLOCATE (dist_${idim}$ (tdims(${idim}$))) dist_${idim}$ = 0 IF (mem_aware(${idim}$)) THEN DO ibatch = 1, nbatch(${idim}$) ind1 = batch_range_${idim}$ (ibatch) ind2 = batch_range_${idim}$ (ibatch + 1) - 1 batch_size = ind2 - ind1 + 1 CALL dbcsr_t_default_distvec(batch_size, pdims(${idim}$), & bs_${idim}$ (ind1:ind2), dist_${idim}$ (ind1:ind2)) END DO ELSE CALL dbcsr_t_default_distvec(tdims(${idim}$), pdims(${idim}$), bs_${idim}$, dist_${idim}$) END IF END IF #:endfor CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, map1_2d=map1, map2_2d=map2) #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL dbcsr_t_distribution_new(dist, pgrid, ${varlist("dist", nmax=ndim)}$) CALL dbcsr_t_create(t_tmp, name, dist, map1, map2, dbcsr_type_real_8, ${varlist("bs", nmax=ndim)}$) END IF #:endfor CALL dbcsr_t_distribution_destroy(dist) IF (PRESENT(nodata)) THEN IF (.NOT. nodata) CALL dbcsr_t_copy_expert(tensor, t_tmp, move_data=.TRUE.) ELSE CALL dbcsr_t_copy_expert(tensor, t_tmp, move_data=.TRUE.) END IF CALL dbcsr_t_copy_contraction_storage(tensor, t_tmp) CALL dbcsr_t_destroy(tensor) tensor = t_tmp IF (PRESENT(unit_nr)) THEN IF (unit_nr > 0) THEN WRITE (unit_nr, "(T2,A,1X,A)") "OPTIMIZED PGRID INFO FOR", TRIM(tensor%name) WRITE (unit_nr, "(T4,A,1X,3I6)") "process grid dimensions:", pdims CALL dbcsr_t_write_split_info(pgrid, unit_nr) END IF END IF IF (PRESENT(pgrid_changed)) pgrid_changed = .TRUE. CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_change_pgrid_2d(tensor, mp_comm, pdims, nodata, nsplit, dimsplit, pgrid_changed, unit_nr) !! map tensor to a new 2d process grid for the matrix representation. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: pdims LOGICAL, INTENT(IN), OPTIONAL :: nodata INTEGER, INTENT(IN), OPTIONAL :: nsplit, dimsplit LOGICAL, INTENT(OUT), OPTIONAL :: pgrid_changed INTEGER, INTENT(IN), OPTIONAL :: unit_nr INTEGER, DIMENSION(ndims_matrix_row(tensor)) :: map1 INTEGER, DIMENSION(ndims_matrix_column(tensor)) :: map2 INTEGER, DIMENSION(ndims_tensor(tensor)) :: dims, nbatches TYPE(dbcsr_t_pgrid_type) :: pgrid INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("batch_range")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: array INTEGER :: idim CALL dbcsr_t_get_mapping_info(tensor%pgrid%nd_index_grid, map1_2d=map1, map2_2d=map2) CALL blk_dims_tensor(tensor, dims) IF (ALLOCATED(tensor%contraction_storage)) THEN ASSOCIATE (batch_ranges => tensor%contraction_storage%batch_ranges) nbatches = sizes_of_arrays(tensor%contraction_storage%batch_ranges) - 1 ! for good load balancing the process grid dimensions should be chosen adapted to the ! tensor dimenions. For batched contraction the tensor dimensions should be divided by ! the number of batches (number of index ranges). DO idim = 1, ndims_tensor(tensor) CALL get_ith_array(tensor%contraction_storage%batch_ranges, idim, array) dims(idim) = array(nbatches(idim) + 1) - array(1) DEALLOCATE (array) dims(idim) = dims(idim)/nbatches(idim) IF (dims(idim) <= 0) dims(idim) = 1 END DO END ASSOCIATE END IF pgrid = dbcsr_t_nd_mp_comm(mp_comm, map1, map2, pdims_2d=pdims, tdims=dims, nsplit=nsplit, dimsplit=dimsplit) IF (ALLOCATED(tensor%contraction_storage)) THEN #:for ndim in range(1, maxdim+1) IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL get_arrays(tensor%contraction_storage%batch_ranges, ${varlist("batch_range", nmax=ndim)}$) CALL dbcsr_t_change_pgrid(tensor, pgrid, ${varlist("batch_range", nmax=ndim)}$, & nodata=nodata, pgrid_changed=pgrid_changed, unit_nr=unit_nr) END IF #:endfor ELSE CALL dbcsr_t_change_pgrid(tensor, pgrid, nodata=nodata, pgrid_changed=pgrid_changed, unit_nr=unit_nr) END IF CALL dbcsr_t_pgrid_destroy(pgrid) END SUBROUTINE END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor.fypp000066400000000000000000000214541472627742600205200ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #! maximum number of dimensions of fortran arrays #:set fortran_max_ndim = 7 #! maximum tensor rank #:set maxrank = 4 #! datatypes #:set dtype_float_prec = ['real_8', 'real_4', 'real_8', 'real_4'] #:set dtype_float_type = ['REAL(kind=real_8)', 'REAL(kind=real_4)', 'COMPLEX(kind=real_8)', 'COMPLEX(kind=real_4)'] #:set dtype_float_suffix = ['r_dp', 'r_sp', 'c_dp', 'c_sp'] #:set dtype_float_param = ['dbcsr_type_real_8', 'dbcsr_type_real_4', 'dbcsr_type_complex_8', 'dbcsr_type_complex_4'] #:set dtype_int4_type = ['INTEGER'] #:set dtype_int4_suffix = ['i'] #:set dtype_int4_param = ['dbcsr_type_int_4'] #:set dtype_int8_type = ['INTEGER(KIND=int_8)'] #:set dtype_int8_suffix = ['i8'] #:set dtype_int8_param = ['dbcsr_type_int_8'] #:set dtype_all_type = dtype_float_type + dtype_int4_type #:set dtype_all_suffix = dtype_float_suffix + dtype_int4_suffix #:set dtype_all_param = dtype_float_param + dtype_int4_param #:set dtype_int_type = dtype_int4_type + dtype_int8_type #:set dtype_int_suffix = dtype_int4_suffix + dtype_int8_suffix #:set dtype_int_param = dtype_int4_param + dtype_int8_param #:set dtype_float_list = list(zip(dtype_float_param, dtype_float_type, dtype_float_suffix)) #:set dtype_float_list_prec = list(zip(dtype_float_prec, dtype_float_param, dtype_float_type, dtype_float_suffix)) #:set dtype_int_list = list(zip(dtype_int_param, dtype_int_type, dtype_int_suffix)) #:set dtype_all_list = list(zip(dtype_all_param, dtype_all_type, dtype_all_suffix)) #:def arrlist(name, nmin=1, nmax=maxrank, ndim_pre=0, ndim_post=0) #! expand array into list of elements "name(1), name(2), ..., name(n) $: ", ".join([name + "(" + ":," * ndim_pre + str(i) + ",:"*ndim_post + ")" for i in range(nmin, nmax+1)]) #:enddef #:def varlist(name, nmin=1, nmax=maxrank, suffix="") #! create variable list "name_1, name_2, ..., name_n $: ", ".join([name + "_" + str(i) + suffix for i in range(nmin, nmax+1)]) #:enddef #:def shape_colon(n=maxrank) #! repeated colon ':' for e.g. assumed shape array notation $: ','.join([':']*n) #:enddef #:def shape_explicit(name, n=maxrank) #! explicit shape for pointer bounds remapping $: ", ".join(['LBOUND('+name+', '+ str(i) + '):UBOUND('+name+', '+str(i)+')' for i in range(1,n+1)]) #:enddef #:def uselist(list_in) #! comma-separated list of unique entries of list_in $: ", ".join(list(set(list_in))) #:enddef #! added #! c datatypes #: set base_dtype_float_type = ['REAL', 'REAL', 'COMPLEX', 'COMPLEX'] #: set cf_dtype_float_type = ['c_double', 'c_float', 'c_double_complex', 'c_float_complex'] #: set c_dtype_float_type = ['double', 'float', 'double _Complex', 'float _Complex'] #:set cf_dtype_float_list = list(zip(dtype_float_param, dtype_float_type, dtype_float_suffix, base_dtype_float_type, cf_dtype_float_type)) #:set cf_dtype_float_list_prec = list(zip(dtype_float_prec, dtype_float_param, dtype_float_type, dtype_float_suffix, base_dtype_float_type, cf_dtype_float_type)) #:set c_dtype_float_list = list(zip(dtype_float_suffix, c_dtype_float_type)) #:def varlist_equal(name, nmin=1, nmax=maxrank, suffix="", namesuffix="") #! create variable list "name_1=name_1, name_2=name_2, ..., name_n=name_n $: ", ".join([name + "_" + str(i) + suffix + " = " + namesuffix + name + "_" + str(i) + suffix for i in range(nmin, nmax+1)]) #:enddef #:def pointer_list(name, nmin=1, nmax=maxrank, suffix="") #! create pointer list "name_1(:), name_2(:), ..., name_n(:)" $: ", ".join([name + "_" + str(i) + suffix + "(" + ":" + ")" for i in range(nmin, nmax+1)]) #:enddef #:def c_varlist_and_size(name, nmin=1, nmax=maxrank, suffix="") #! create variable list "name_1, name_2, ..., name_n $: ", ".join([name + "_" + str(i) + ", " + name + "_" + str(i) + "_" + "size" + suffix for i in range(nmin, nmax+1)]) #:enddef #:def c_size(name, nmin=1, nmax=maxrank, suffix="") #! create variable list "name_1_size, name_2_size, ..., name_n_size $: ", ".join([name + "_" + str(i) + "_" + "size" + suffix for i in range(nmin, nmax+1)]) #:enddef #:def c_arrlist_and_size(name, nmin=1, nmax=maxrank) #! expand array into list of elements "name_1(name_1_size), name_2(name_2_size), ..., name_n(name_n_size) $: ", ".join([name + "_" + str(i) + "(" + name + "_" + str(i) + "_" + "size" + ")" for i in range(nmin, nmax+1)]) #:enddef #:def c_bind_pointer(name, nmin=1, nmax=maxrank, suffix="") #! bind c pointers: "name_1 => c_name_1 \n name_2 => c_name_2 ..." $: "\n ".join([name + "_" + str(i) + suffix + " => " + "c_" + name + "_" + str(i) + suffix for i in range(nmin, nmax+1)]) #:enddef #:def extern_varlist_and_size(name, type, nmin=1, nmax=maxrank, suffix="") #! create variable list "type* name_1, type name_1_size, type* name_2, type name_2_size ... $: ", ".join([type + "* " + name + "_" + str(i) + ", " + type + " " + name + "_" + str(i) + "_" + "size" + suffix for i in range(nmin, nmax+1)]) #:enddef #:def extern_alloc_varlist_and_size(name, nmin=1, nmax=maxrank, suffix="") #! create variable list "int* name_1, int name_1_size, int* name_2, int name_2_size ... $: ", ".join(["int** " + name + "_" + str(i) + ", " + "int* " + name + "_" + str(i) + "_" + "size" + suffix for i in range(nmin, nmax+1)]) #:enddef #! Handling optional arguments for non-interoperable types #:def add_num(num,numout) #! binary number counter e.g. [1,0,0,0] -> [0,1,0,0] #:set carry = 1 #:for i in range(0,len(num)) #:set outi = 0 #:if carry == 1 #:if num[i] == 0 #:set outi = 1 #:set carry = 0 #:else #:set outi = 0 #:set carry = 1 #:endif #:else #:set outi = num[i] #:endif #:mute $: numout.append(outi) #:endmute #:endfor #:enddef #:def init(list,n) #:mute #! fill a list with n zeros #:for i in range(n) $: list.append(0) #:endfor #:endmute #:enddef #:def gen_permlist(permlist,n) #:mute #! generates a list of permutations from n entries #! example n = 2 -> [[0,0],[0,1],[1,0],[1,1]] where 0/1 means present/not present #:set idx = [] #:set newidx = [] ${init(idx,n)}$ #:set imax = pow(2,n) #:for i in range(0,imax) $: permlist.append(idx) ${add_num(idx,newidx)}$ #:set idx = newidx #:set newidx = [] #:endfor #:endmute #:enddef #:def gen_vargroups(varlist,vargroups) #:mute #! generates permuted groups of variables from a variable list #! optional variables that appear together may be grouped #! example: varlist = [[var1], [var2,var3]] #! this gives: vargroups = [ [[var1],[var2,var3]], [[var1]], [[var2,var3]], []] #:set permlist = [] ${gen_permlist(permlist,len(varlist))}$ #:for p in permlist #:set group = [] #:for i in range(len(varlist)) #:if p[i] == 0 $: group.append(varlist[i]) #:endif #:endfor $: vargroups.append(group) #:endfor #:endmute #:enddef #:def flatten(group,flatgroup) #:mute #! flattens an array by one level: #! [[var1],[var2,var3]] -> [var1,var2,var3] #:for sub in group #:for x in sub $: flatgroup.append(x) #:endfor #:endfor #:endmute #:enddef #:def print_group(group, prefix=", ") #! for a group [[var1],[var2,var3]] #! prints "var1 = var1, var2 = var2, var3 = var3" #:set flatgroup = [item for sublist in group for item in sublist] $: prefix * (bool(len(group))) + ", ".join([str(i) + ' = ' + str(i) for i in flatgroup]) #:enddef #:def print_groupif(vargroups,varlist,i,check='PRESENT',prefix='') #! for a group [[var1]] and a varlist [[var1]],[var2,var3]] #! prints "(ELSE) IF (PRESENT(var1) .AND. .NOT. PRESENT(var2) .AND. .NOT. PRESENT(var3)) THEN" #! to be used in a loop #:set group = vargroups[i] #:set diff = [item for item in varlist if item not in group] #:set stat = "ELSE IF" #:if i == 0 #:set stat = "IF" #:elif i == len(vargroups) - 1 #:set stat = "ELSE" #:endif #:if stat != "ELSE" #:set flatgroup = [] #:set flatdiff = [] #:mute ${flatten(group,flatgroup)}$ ${flatten(diff,flatdiff)}$ #:endmute $: stat + "(" + " .AND. ".join([check + "(" + prefix + str(i) + ")" for i in flatgroup]) & + " .AND. " * (bool(len(diff)) * bool(len(diff) - len(varlist))) & + " .AND. ".join([".NOT. " + check + "(" + prefix + str(i) + ")" for i in flatdiff]) + ") THEN " #:else ELSE #:endif #:enddef #:endmute dbcsr-2.8.0/src/tensors/dbcsr_tensor.h000066400000000000000000000270621472627742600177720ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #ifndef DBCSR_TENSOR_H #define DBCSR_TENSOR_H #include #include /* we need bool from C99 */ #:include "dbcsr_tensor.fypp" #:set ndims = range(2, maxrank + 1) #:set ddims = range(1, maxrank + 1) typedef void* dbcsr_matrix; typedef void* dbcsr_t_tensor; typedef void* dbcsr_t_distribution; typedef void* dbcsr_t_pgrid; typedef void* dbcsr_t_iterator; #if defined(__cplusplus) extern "C" { #endif void c_dbcsr_t_finalize(const dbcsr_t_tensor tensor); void c_dbcsr_t_pgrid_create( const MPI_Fint* fcomm, int* c_dims, const int dims_size, dbcsr_t_pgrid* c_pgrid, const int* c_tensor_dims); void c_dbcsr_t_pgrid_create_expert(const MPI_Fint* fcomm, int* c_dims, const int dims_size, dbcsr_t_pgrid* c_pgrid, const int* c_map1_2d, const int map1_2d_size, const int* c_map2_2d, const int map2_2d_size, const int* c_tensor_dims, const int* nsplit, const int* dimsplit); void c_dbcsr_t_pgrid_destroy(dbcsr_t_pgrid* c_pgrid, const bool* c_keep_comm); void c_dbcsr_t_distribution_new( dbcsr_t_distribution* c_dist, const dbcsr_t_pgrid c_pgrid, ${extern_varlist_and_size("c_nd_dist", "const int")}$); void c_dbcsr_t_distribution_destroy(dbcsr_t_distribution* c_dist); void c_dbcsr_t_create_new(dbcsr_t_tensor* c_tensor, const char* c_name, const dbcsr_t_distribution c_dist, const int* c_map1_2d, const int c_map1_2d_size, const int* c_map2_2d, const int c_map2_2d_size, const int* data_type, ${extern_varlist_and_size("c_blk_size", "const int")}$); void c_dbcsr_t_create_template(const dbcsr_t_tensor c_tensor_in, dbcsr_t_tensor* c_tensor, const char* c_name, const void* c_dist, const int* c_map1_2d, const int map1_2d_size, const int* c_map2_2d, const int map2_2d_size, const int* data_type); void c_dbcsr_t_create_matrix(const dbcsr_matrix c_matrix_in, dbcsr_t_tensor* c_tensor, const int* c_order, const char* c_name); void c_dbcsr_t_destroy(dbcsr_t_tensor* c_tensor); #:for dsuffix, ctype in c_dtype_float_list #:for ndim in ndims void c_dbcsr_t_get_${ndim}$d_block_${dsuffix}$( const dbcsr_t_tensor c_tensor, const int tensor_dim, const int* c_ind, const int* c_sizes, ${ctype}$* c_block, bool* c_found); void c_dbcsr_t_put_${ndim}$d_block_${dsuffix}$(const dbcsr_t_tensor c_tensor, const int tensor_dim, const int* c_ind, const int* c_sizes, const ${ctype}$* c_block, const bool* c_summation, const ${ctype}$* c_scale); void c_dbcsr_t_get_${ndim}$d_block_p_${dsuffix}$( const dbcsr_t_tensor c_tensor, const int* c_ind, ${ctype}$** c_block, bool* c_found); #:endfor void c_dbcsr_t_get_data_${dsuffix}$(const dbcsr_t_tensor c_tensor, ${ctype}$** c_data, long long int* c_data_size, ${ctype}$ c_select_data_type, int* c_lb, int* c_ub); void c_dbcsr_t_contract_${dsuffix}$(const ${ctype}$ c_alpha, dbcsr_t_tensor c_tensor_1, dbcsr_t_tensor c_tensor_2, const ${ctype}$ c_beta, dbcsr_t_tensor c_tensor_3, const int* c_contract_1, const int c_contract_1_size, const int* c_notcontract_1, const int c_notcontract_1_size, const int* c_contract_2, const int c_contract_2_size, const int* c_notcontract_2, const int c_notcontract_2_size, const int* c_map_1, const int c_map_1_size, const int* c_map_2, const int c_map_2_size, const int* c_bounds_1, const int* c_bounds_2, const int* c_bounds_3, const bool* c_optimize_dist, dbcsr_t_pgrid* c_pgrid_opt_1, dbcsr_t_pgrid* c_pgrid_opt_2, dbcsr_t_pgrid* c_pgrid_opt_3, const double* filter_eps, long long int* flop, const bool* move_data, const bool* retain_sparsity, const int* unit_nr, const bool* log_verbose); void c_dbcsr_t_contract_index_${dsuffix}$(const ${ctype}$ c_alpha, dbcsr_t_tensor c_tensor_1, dbcsr_t_tensor c_tensor_2, const ${ctype}$ c_beta, dbcsr_t_tensor c_tensor_3, const int* c_contract_1, const int contract_1_size, const int* c_notcontract_1, const int notcontract_1_size, const int* c_contract_2, const int contract_2_size, const int* c_notcontract_2, const int notcontract_2_size, const int* c_map_1, const int map_1_size, const int* c_map_2, const int map_2_size, const int* c_bounds_1, const int* c_bounds_2, const int* c_bounds_3, const double* c_filter_eps, int* c_nblks_local, int* c_result_index, long long int result_index_size, int tensor3_dim); void c_dbcsr_t_filter_${dsuffix}$( const dbcsr_t_tensor c_tensor, const ${ctype}$ c_eps, const int* c_method, const bool* c_use_absolute); void c_dbcsr_t_set_${dsuffix}$(const dbcsr_t_tensor c_tensor, const ${ctype}$ c_alpha); void c_dbcsr_t_scale_${dsuffix}$(const dbcsr_t_tensor c_tensor, const ${ctype}$ c_alpha); #:endfor void c_dbcsr_t_get_stored_coordinates(const dbcsr_t_tensor c_tensor, const int tensor_dim, const int* c_ind_nd, int* c_processor); void c_dbcsr_t_reserve_blocks_index(const dbcsr_t_tensor c_tensor, const int nblocks, ${varlist("const int* c_blk_ind")}$); void c_dbcsr_t_reserve_blocks_template(const dbcsr_t_tensor c_tensor_in, const dbcsr_t_tensor tensor_out); int c_ndims_iterator(const dbcsr_t_iterator c_iterator); void c_dbcsr_t_iterator_start(dbcsr_t_iterator* c_iterator, const dbcsr_t_tensor c_tensor); void c_dbcsr_t_iterator_stop(dbcsr_t_iterator* c_iterator); void c_dbcsr_t_iterator_next_block(const dbcsr_t_iterator c_iterator, const int iterator_size, int* c_ind_nd, int* c_blk, int* c_blk_p, int* c_blk_size, int* c_blk_offset); bool c_dbcsr_t_iterator_blocks_left(const dbcsr_t_iterator c_iterator); void c_dbcsr_t_split_blocks(const dbcsr_t_tensor c_tensor_in, const int tensor_dim, dbcsr_t_tensor* c_tensor_out, const int* c_block_sizes, const bool* c_nodata); void c_dbcsr_t_copy_matrix_to_tensor(const dbcsr_matrix c_matrix_in, dbcsr_t_tensor c_tensor_out, const bool* c_summation); void c_dbcsr_t_copy_tensor_to_matrix(const dbcsr_t_tensor c_tensor_in, dbcsr_matrix c_matrix_out, const bool* c_summation); void c_dbcsr_t_copy(const dbcsr_t_tensor c_tensor_in, const int tensor_dim, dbcsr_t_tensor c_tensor_out, const int* c_order, const bool* c_summation, const int* c_bounds, const bool* c_move_data, const int* c_unit_nr); void c_dbcsr_t_clear(dbcsr_t_tensor c_tensor); void c_dbcsr_t_get_info(const dbcsr_t_tensor c_tensor, const int tensor_dim, int* c_nblks_total, int* c_nfull_total, int* c_nblks_local, int* c_nfull_local, int* c_pdims, int* my_ploc, ${varlist("int nblks_local")}$, ${varlist("int nblks_total")}$, ${varlist("int* c_blks_local")}$, ${varlist("int* c_proc_dist")}$, ${varlist("int* c_blk_size")}$, ${varlist("int* c_blk_offset")}$, dbcsr_t_distribution* c_distribution, char** name, int* data_type); void c_dbcsr_t_get_nd_index_blk(const dbcsr_t_tensor c_tensor, void** c_nd_index_blk); void c_dbcsr_t_get_nd_index(const dbcsr_t_tensor c_tensor, void** c_nd_index); void c_dbcsr_t_get_mapping_info(const dbcsr_t_tensor c_tensor, const int nd_size, const int nd_row_size, const int nd_col_size, int* ndim_nd, int* ndim1_2d, int* ndim2_2d, long long int* c_dims_2d_i8, int* c_dims_2d, int* c_dims_nd, int* c_dims1_2d, int* c_dims2_2d, int* c_map1_2d, int* c_map2_2d, int* c_map_nd, int* base, bool* c_col_major); int c_dbcsr_t_get_num_blocks(const dbcsr_t_tensor c_tensor); long long int c_dbcsr_t_get_num_blocks_total(const dbcsr_t_tensor c_tensor); void c_dbcsr_t_dims(const dbcsr_t_tensor c_tensor, const int tensor_dim, const int* c_dims); int c_dbcsr_t_ndims(const dbcsr_t_tensor c_tensor); int c_dbcsr_t_nblks_local(const dbcsr_t_tensor c_tensor, const int idim); int c_dbcsr_t_nblks_total(const dbcsr_t_tensor c_tensor, const int idim); int c_dbcsr_t_ndims_matrix_row(const dbcsr_t_tensor c_tensor); int c_dbcsr_t_ndims_matrix_column(const dbcsr_t_tensor c_tensor); int c_dbcsr_t_get_nze(const dbcsr_t_tensor c_tensor); long long int c_dbcsr_t_get_nze_total(const dbcsr_t_tensor c_tensor); int c_dbcsr_t_ndims_matrix_column(const dbcsr_t_tensor c_tensor); int c_dbcsr_t_get_nze(const dbcsr_t_tensor c_tensor); long long int c_dbcsr_t_get_nze_total(const dbcsr_t_tensor c_tensor); long long int c_dbcsr_t_max_nblks_local(const dbcsr_t_tensor c_tensor); void c_dbcsr_t_batched_contract_init(dbcsr_t_tensor c_tensor); void c_dbcsr_t_batched_contract_finalize(dbcsr_t_tensor c_tensor, int* c_unit_nr); #if defined(__cplusplus) } #endif #if defined(__cplusplus) // --------------------------------------------------- // // overloaded functions (cpp only) // // --------------------------------------------------- // #:for dsuffix, ctype in c_dtype_float_list inline void c_dbcsr_t_get_block( const dbcsr_t_tensor c_tensor, const int* c_ind, const int* c_sizes, ${ctype}$* c_block, bool* c_found) { int tensor_dim = c_dbcsr_t_ndims(c_tensor); switch (tensor_dim) { #:for ndim in ndims case ${ndim}$: c_dbcsr_t_get_${ndim}$d_block_${dsuffix}$(c_tensor, tensor_dim, c_ind, c_sizes, c_block, c_found); break; #:endfor } } inline void c_dbcsr_t_get_block_p(const dbcsr_t_tensor c_tensor, const int* c_ind, ${ctype}$** c_block, bool* c_found) { int tensor_dim = c_dbcsr_t_ndims(c_tensor); switch (tensor_dim) { #:for ndim in ndims case ${ndim}$: c_dbcsr_t_get_${ndim}$d_block_p_${dsuffix}$(c_tensor, c_ind, c_block, c_found); break; #:endfor } } #:endfor #:for dsuffix, ctype in c_dtype_float_list inline void c_dbcsr_t_put_block(const dbcsr_t_tensor c_tensor, const int* c_ind, const int* c_sizes, const ${ctype}$* c_block, const bool* c_summation, const ${ctype}$* c_scale) { int tensor_dim = c_dbcsr_t_ndims(c_tensor); switch (tensor_dim) { #:for ndim in ndims case ${ndim}$: c_dbcsr_t_put_${ndim}$d_block_${dsuffix}$(c_tensor, tensor_dim, c_ind, c_sizes, c_block, c_summation, c_scale); break; #:endfor } } #:endfor inline void c_dbcsr_t_get_stored_coordinates(const dbcsr_t_tensor c_tensor, const int* c_ind_nd, int* c_processor) { int tensor_dim = c_dbcsr_t_ndims(c_tensor); c_dbcsr_t_get_stored_coordinates(c_tensor, tensor_dim, c_ind_nd, c_processor); } inline void c_dbcsr_t_iterator_next_block( const dbcsr_t_iterator c_iterator, int* c_ind_nd, int* c_blk, int* c_blk_p, int* c_blk_size, int* c_blk_offset) { int iterator_size = c_ndims_iterator(c_iterator); c_dbcsr_t_iterator_next_block(c_iterator, iterator_size, c_ind_nd, c_blk, c_blk_p, c_blk_size, c_blk_offset); } #:for dsuffix, ctype in c_dtype_float_list inline void c_dbcsr_t_filter( const dbcsr_t_tensor c_tensor, const ${ctype}$ c_eps, const int* c_method, const bool* c_use_absolute) { c_dbcsr_t_filter_${dsuffix}$(c_tensor, c_eps, c_method, c_use_absolute); } inline void c_dbcsr_t_set(const dbcsr_t_tensor c_tensor, const ${ctype}$ c_alpha) { c_dbcsr_t_set_${dsuffix}$(c_tensor, c_alpha); } inline void c_dbcsr_t_scale(const dbcsr_t_tensor c_tensor, const ${ctype}$ c_alpha) { c_dbcsr_t_scale_${dsuffix}$(c_tensor, c_alpha); } inline void c_dbcsr_t_get_data_p(const dbcsr_t_tensor c_tensor, ${ctype}$** c_data, long long int* c_data_size, ${ctype}$ c_select_data_type, int* c_lb, int* c_ub) { c_dbcsr_t_get_data_${dsuffix}$(c_tensor, c_data, c_data_size, c_select_data_type, c_lb, c_ub); } #:endfor #endif #endif /*DBCSR_H*/ dbcsr-2.8.0/src/tensors/dbcsr_tensor_api.F000066400000000000000000000173341472627742600205620ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_api !! This is the start of a dbcsr_tensor_api, all publically needed functions !! are exported here. The others remain private to the library. !! Currently, this is the CP2K used set. !! Ultimately, a reduced subset and well defined api will remain, !! possibly grouped in to standard and expert api. !! Currently, this is work in progress. USE dbcsr_tensor, ONLY: & dbcsr_t_contract, dbcsr_t_get_block, dbcsr_t_get_stored_coordinates, dbcsr_t_put_block, & dbcsr_t_reserve_blocks, dbcsr_t_copy_matrix_to_tensor, dbcsr_t_copy, & dbcsr_t_copy_tensor_to_matrix, dbcsr_t_batched_contract_init, & dbcsr_t_batched_contract_finalize, dbcsr_t_contract_index USE dbcsr_tensor_block, ONLY: & dbcsr_t_iterator_blocks_left, dbcsr_t_iterator_next_block, dbcsr_t_iterator_start, & dbcsr_t_iterator_stop, dbcsr_t_iterator_type, dbcsr_t_reserved_block_indices USE dbcsr_tensor_types, ONLY: & dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_distribution_destroy, dbcsr_t_distribution_new, & dbcsr_t_distribution_type, dbcsr_t_nd_mp_comm_prv => dbcsr_t_nd_mp_comm, dbcsr_t_nd_mp_free, dbcsr_t_type, & dbcsr_t_pgrid_type, dbcsr_t_pgrid_create_prv => dbcsr_t_pgrid_create, & dbcsr_t_pgrid_create_expert_prv => dbcsr_t_pgrid_create_expert, dbcsr_t_pgrid_destroy, & dbcsr_t_set, dbcsr_t_filter, & dbcsr_t_mp_environ_pgrid => mp_environ_pgrid, dbcsr_t_blk_sizes, dbcsr_t_get_info, & dbcsr_t_finalize, dbcsr_t_scale, dbcsr_t_get_nze, dbcsr_t_get_nze_total, & dbcsr_t_get_num_blocks, dbcsr_t_get_num_blocks_total, dbcsr_t_clear, & dbcsr_t_mp_dims_create, dbcsr_t_pgrid_change_dims, dbcsr_t_ndims => ndims_tensor, & dbcsr_t_dims => dims_tensor, dbcsr_t_ndims_matrix_row => ndims_matrix_row, & dbcsr_t_ndims_matrix_column => ndims_matrix_column, dbcsr_t_blk_size, dbcsr_t_nblks_local, & dbcsr_t_nblks_total, dbcsr_t_max_nblks_local, dbcsr_t_default_distvec USE dbcsr_tensor_test, ONLY: & dbcsr_t_contract_test, dbcsr_t_checksum USE dbcsr_tensor_split, ONLY: & dbcsr_t_split_blocks USE dbcsr_tensor_index, ONLY: & dbcsr_t_get_mapping_info USE dbcsr_tensor_io, ONLY: & dbcsr_t_write_tensor_info, dbcsr_t_write_split_info, dbcsr_t_write_blocks, dbcsr_t_write_tensor_dist USE dbcsr_mpiwrap, ONLY: mp_comm_type IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_api' PUBLIC :: dbcsr_t_contract, dbcsr_t_contract_test PUBLIC :: dbcsr_t_get_block PUBLIC :: dbcsr_t_get_stored_coordinates PUBLIC :: dbcsr_t_put_block PUBLIC :: dbcsr_t_reserve_blocks PUBLIC :: dbcsr_t_create PUBLIC :: dbcsr_t_destroy PUBLIC :: dbcsr_t_distribution_destroy PUBLIC :: dbcsr_t_distribution_new PUBLIC :: dbcsr_t_distribution_type PUBLIC :: dbcsr_t_nd_mp_comm PUBLIC :: dbcsr_t_nd_mp_free PUBLIC :: dbcsr_t_type PUBLIC :: dbcsr_t_iterator_next_block PUBLIC :: dbcsr_t_iterator_blocks_left PUBLIC :: dbcsr_t_iterator_stop PUBLIC :: dbcsr_t_iterator_start PUBLIC :: dbcsr_t_iterator_type PUBLIC :: dbcsr_t_split_blocks PUBLIC :: dbcsr_t_pgrid_type PUBLIC :: dbcsr_t_pgrid_create PUBLIC :: dbcsr_t_pgrid_create_expert PUBLIC :: dbcsr_t_pgrid_destroy PUBLIC :: dbcsr_t_set PUBLIC :: dbcsr_t_filter PUBLIC :: dbcsr_t_mp_environ_pgrid PUBLIC :: dbcsr_t_copy_matrix_to_tensor PUBLIC :: dbcsr_t_blk_sizes PUBLIC :: dbcsr_t_copy PUBLIC :: dbcsr_t_copy_tensor_to_matrix PUBLIC :: dbcsr_t_get_info PUBLIC :: dbcsr_t_checksum PUBLIC :: dbcsr_t_finalize PUBLIC :: dbcsr_t_scale PUBLIC :: dbcsr_t_get_num_blocks, dbcsr_t_get_num_blocks_total PUBLIC :: dbcsr_t_get_nze, dbcsr_t_get_nze_total PUBLIC :: dbcsr_t_clear PUBLIC :: dbcsr_t_get_mapping_info PUBLIC :: dbcsr_t_write_split_info PUBLIC :: dbcsr_t_write_blocks PUBLIC :: dbcsr_t_write_tensor_dist PUBLIC :: dbcsr_t_write_tensor_info PUBLIC :: dbcsr_t_mp_dims_create PUBLIC :: dbcsr_t_batched_contract_init PUBLIC :: dbcsr_t_batched_contract_finalize PUBLIC :: dbcsr_t_ndims PUBLIC :: dbcsr_t_dims PUBLIC :: dbcsr_t_pgrid_change_dims PUBLIC :: dbcsr_t_reserved_block_indices PUBLIC :: dbcsr_t_contract_index PUBLIC :: dbcsr_t_ndims_matrix_row PUBLIC :: dbcsr_t_ndims_matrix_column PUBLIC :: dbcsr_t_nblks_local PUBLIC :: dbcsr_t_nblks_total PUBLIC :: dbcsr_t_blk_size PUBLIC :: dbcsr_t_max_nblks_local PUBLIC :: dbcsr_t_default_distvec CONTAINS FUNCTION dbcsr_t_nd_mp_comm(comm_2d, map1_2d, map2_2d, dims_nd, dims1_nd, dims2_nd, pdims_2d, tdims, & nsplit, dimsplit) INTEGER, INTENT(IN) :: comm_2d INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)), & INTENT(IN), OPTIONAL :: dims_nd INTEGER, DIMENSION(SIZE(map1_2d)), INTENT(IN), OPTIONAL :: dims1_nd INTEGER, DIMENSION(SIZE(map2_2d)), INTENT(IN), OPTIONAL :: dims2_nd INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: pdims_2d INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)), & INTENT(IN), OPTIONAL :: tdims INTEGER, INTENT(IN), OPTIONAL :: nsplit, dimsplit TYPE(dbcsr_t_pgrid_type) :: dbcsr_t_nd_mp_comm TYPE(mp_comm_type) :: my_comm_2d CALL my_comm_2d%set_handle(comm_2d) dbcsr_t_nd_mp_comm = dbcsr_t_nd_mp_comm_prv(my_comm_2d, map1_2d, map2_2d, & dims_nd, dims1_nd, dims2_nd, pdims_2d, tdims, & nsplit, dimsplit) END FUNCTION dbcsr_t_nd_mp_comm SUBROUTINE dbcsr_t_pgrid_create_expert(mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims, nsplit, dimsplit) INTEGER, INTENT(IN) :: mp_comm INTEGER, DIMENSION(:), INTENT(INOUT) :: dims TYPE(dbcsr_t_pgrid_type), INTENT(OUT) :: pgrid INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: tensor_dims INTEGER, INTENT(IN), OPTIONAL :: nsplit, dimsplit TYPE(mp_comm_type) :: my_mp_comm CALL my_mp_comm%set_handle(mp_comm) CALL dbcsr_t_pgrid_create_expert_prv(my_mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims, nsplit, dimsplit) END SUBROUTINE dbcsr_t_pgrid_create_expert SUBROUTINE dbcsr_t_pgrid_create(mp_comm, dims, pgrid, tensor_dims) INTEGER, INTENT(IN) :: mp_comm INTEGER, DIMENSION(:), INTENT(INOUT) :: dims TYPE(dbcsr_t_pgrid_type), INTENT(OUT) :: pgrid INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: tensor_dims TYPE(mp_comm_type) :: my_mp_comm CALL my_mp_comm%set_handle(mp_comm) CALL dbcsr_t_pgrid_create_prv(my_mp_comm, dims, pgrid, tensor_dims) END SUBROUTINE dbcsr_t_pgrid_create END MODULE dbcsr_tensor_api dbcsr-2.8.0/src/tensors/dbcsr_tensor_api_c.F000066400000000000000000001521621472627742600210630ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include "dbcsr_tensor.fypp" #:set ndims = range(2,maxrank+1) #:set ddims = range(1,maxrank+1) MODULE dbcsr_tensor_api_c USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_loc, c_ptr, c_double, c_sizeof, C_NULL_CHAR, & c_float, c_f_pointer, c_int, c_long_long, & c_char, c_null_ptr, c_bool, c_associated, & c_float_complex, c_double_complex USE dbcsr_api, ONLY: dbcsr_type, dbcsr_scale USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_tensor_api USE dbcsr_kinds, ONLY: & ${uselist(dtype_float_prec)}$, default_string_length, int_8 USE dbcsr_data_types, ONLY: dbcsr_scalar_type USE dbcsr_data_methods, ONLY: dbcsr_scalar USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_tensor_index, ONLY: & dbcsr_t_get_mapping_info, ndims_mapping, nd_to_2d_mapping USE dbcsr_tensor_types, ONLY: dbcsr_t_create, dbcsr_t_type USE dbcsr_tas_types, ONLY: dbcsr_tas_type USE dbcsr_tas_base, ONLY: dbcsr_tas_get_block_p USE dbcsr_tensor_index, ONLY: get_2d_indices_tensor USE dbcsr_data_methods, ONLY: dbcsr_get_data_p IMPLICIT NONE PRIVATE CONTAINS SUBROUTINE c_f_string(c_str, str) USE, INTRINSIC :: iso_c_binding, ONLY: c_ptr, c_f_pointer, c_char TYPE(c_ptr), INTENT(in) :: c_str CHARACTER(kind=c_char), POINTER :: arr(:) CHARACTER(:, kind=c_char), ALLOCATABLE, INTENT(out) :: str INTEGER(8) :: n, i INTERFACE ! steal std c library function rather than writing our own. FUNCTION strlen(s) bind(c, name='strlen') USE, INTRINSIC :: iso_c_binding, ONLY: c_ptr, c_size_t IMPLICIT NONE !---- TYPE(c_ptr), INTENT(in), value :: s INTEGER(c_size_t) :: strlen END FUNCTION strlen END INTERFACE n = strlen(c_str) !**** CALL c_f_pointer(c_str, arr, [n]) ALLOCATE (CHARACTER(len=n) :: str) DO i = 1, n str(i:i) = arr(i) END DO END SUBROUTINE c_f_string SUBROUTINE c_dbcsr_t_finalize(c_tensor) BIND(C, name="c_dbcsr_t_finalize") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_finalize(tensor) END SUBROUTINE SUBROUTINE c_dbcsr_t_pgrid_create_expert(fcomm, c_dims, dims_size, c_pgrid, & c_map1_2d, map1_2d_size, c_map2_2d, & map2_2d_size, c_tensor_dims, nsplit, dimsplit) & bind(C, name="c_dbcsr_t_pgrid_create_expert") INTEGER(kind=c_int), INTENT(in) :: fcomm INTEGER(kind=c_int), INTENT(in), value :: dims_size TYPE(c_ptr), INTENT(out) :: c_pgrid INTEGER(kind=c_int), INTENT(out) :: c_dims(dims_size) INTEGER(kind=c_int), INTENT(out), OPTIONAL, & DIMENSION(dims_size) :: c_tensor_dims INTEGER(kind=c_int), INTENT(in), VALUE :: map1_2d_size INTEGER(kind=c_int), INTENT(in) :: c_map1_2d(map1_2d_size) INTEGER(kind=c_int), INTENT(in), VALUE :: map2_2d_size INTEGER(kind=c_int), INTENT(in) :: c_map2_2d(map2_2d_size) INTEGER(kind=c_int), INTENT(in), OPTIONAL :: nsplit, dimsplit TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid ALLOCATE (pgrid) CALL dbcsr_t_pgrid_create_expert(fcomm, c_dims, pgrid, c_map1_2d + 1, c_map2_2d + 1, c_tensor_dims, & nsplit, dimsplit) c_pgrid = c_loc(pgrid) END SUBROUTINE SUBROUTINE c_dbcsr_t_pgrid_create(fcomm, c_dims, dims_size, c_pgrid, c_tensor_dims) & bind(C, name="c_dbcsr_t_pgrid_create") INTEGER(kind=c_int), INTENT(in) :: fcomm INTEGER(kind=c_int), INTENT(in), value :: dims_size TYPE(c_ptr), INTENT(out) :: c_pgrid INTEGER(kind=c_int), INTENT(out) :: c_dims(dims_size) INTEGER(kind=c_int), INTENT(in), OPTIONAL :: c_tensor_dims(dims_size) TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid ALLOCATE (pgrid) IF (PRESENT(c_tensor_dims)) THEN CALL dbcsr_t_pgrid_create(fcomm, c_dims, pgrid, c_tensor_dims) ELSE CALL dbcsr_t_pgrid_create(fcomm, c_dims, pgrid) END IF c_pgrid = c_loc(pgrid) END SUBROUTINE SUBROUTINE c_dbcsr_t_pgrid_destroy(c_pgrid, c_keep_comm) & BIND(C, name="c_dbcsr_t_pgrid_destroy") TYPE(c_ptr), INTENT(INOUT) :: c_pgrid LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_keep_comm TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid LOGICAL :: keep_comm CALL c_f_pointer(c_pgrid, pgrid) IF (PRESENT(c_keep_comm)) THEN keep_comm = c_keep_comm CALL dbcsr_t_pgrid_destroy(pgrid, keep_comm) ELSE CALL dbcsr_t_pgrid_destroy(pgrid) END IF IF (ASSOCIATED(pgrid)) DEALLOCATE (pgrid) c_pgrid = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_t_distribution_new(c_dist, c_pgrid, ${c_varlist_and_size("c_nd_dist")}$) & bind(C, name="c_dbcsr_t_distribution_new") TYPE(c_ptr), INTENT(OUT) :: c_dist TYPE(c_ptr), INTENT(IN), value :: c_pgrid INTEGER(kind=c_int), INTENT(in), value :: ${varlist("c_nd_dist", suffix="_size")}$ INTEGER(kind=c_int), INTENT(IN), TARGET, OPTIONAL :: ${c_arrlist_and_size("c_nd_dist")}$ TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid TYPE(dbcsr_t_distribution_type), POINTER :: dist INTEGER, DIMENSION(:), POINTER :: ${varlist("nd_dist")}$ ALLOCATE (dist) CALL c_f_pointer(c_pgrid, pgrid) #:for i in range(1, maxrank+1) NULLIFY (nd_dist_${i}$) IF (PRESENT(c_nd_dist_${i}$)) THEN nd_dist_${i}$ => c_nd_dist_${i}$ END IF #:endfor CALL dbcsr_t_distribution_new(dist, pgrid, ${varlist("nd_dist")}$) c_dist = c_loc(dist) END SUBROUTINE SUBROUTINE c_dbcsr_t_distribution_destroy(c_dist) BIND(C, name="c_dbcsr_t_distribution_destroy") TYPE(c_ptr), INTENT(INOUT) :: c_dist TYPE(dbcsr_t_distribution_type), POINTER :: dist CALL c_f_pointer(c_dist, dist) CALL dbcsr_t_distribution_destroy(dist) IF (ASSOCIATED(dist)) DEALLOCATE (dist) c_dist = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_t_create_new(c_tensor, c_name, c_dist, c_map1_2d, map1_2d_size, & c_map2_2d, map2_2d_size, c_data_type, ${c_varlist_and_size("c_blk_size")}$) & bind(C, name="c_dbcsr_t_create_new") TYPE(c_ptr), INTENT(OUT) :: c_tensor TYPE(c_ptr), INTENT(IN), value :: c_dist, c_name INTEGER(kind=c_int), INTENT(in), value :: map1_2d_size INTEGER(kind=c_int), INTENT(in), TARGET :: c_map1_2d(map1_2d_size) INTEGER(kind=c_int), INTENT(in), value :: map2_2d_size INTEGER(kind=c_int), INTENT(in), TARGET :: c_map2_2d(map2_2d_size) INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_data_type INTEGER(kind=c_int), INTENT(in), value :: ${varlist("c_blk_size", suffix="_size")}$ INTEGER(kind=c_int), INTENT(IN), TARGET, OPTIONAL :: ${c_arrlist_and_size("c_blk_size")}$ CHARACTER(:, kind=c_char), ALLOCATABLE :: fname TYPE(dbcsr_t_type), POINTER :: tensor TYPE(dbcsr_t_distribution_type), POINTER :: dist INTEGER, DIMENSION(:), POINTER :: ${varlist("blk_size")}$ ALLOCATE (tensor) CALL c_f_pointer(c_dist, dist) CALL c_f_string(c_name, fname) #:for i in range(1, maxrank+1) NULLIFY (blk_size_${i}$) IF (PRESENT(c_blk_size_${i}$)) THEN blk_size_${i}$ => c_blk_size_${i}$ END IF #:endfor CALL dbcsr_t_create(tensor, fname, dist, c_map1_2d + 1, c_map2_2d + 1, c_data_type, & ${varlist("blk_size")}$) c_tensor = c_loc(tensor) END SUBROUTINE SUBROUTINE c_dbcsr_t_create_template(c_tensor_in, c_tensor, c_name, c_dist, & c_map1_2d, map1_2d_size, c_map2_2d, map2_2d_size, data_type) & BIND(C, name="c_dbcsr_t_create_template") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_in TYPE(c_ptr), INTENT(OUT) :: c_tensor TYPE(c_ptr), INTENT(IN), VALUE :: c_name TYPE(c_ptr), INTENT(IN), VALUE :: c_dist INTEGER(kind=c_int), INTENT(in), value :: map1_2d_size INTEGER(kind=c_int), INTENT(in), TARGET, OPTIONAL :: c_map1_2d(map1_2d_size) INTEGER(kind=c_int), INTENT(in), value :: map2_2d_size INTEGER(kind=c_int), INTENT(in), TARGET, OPTIONAL :: c_map2_2d(map2_2d_size) INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: data_type TYPE(dbcsr_t_type), POINTER :: tensor_in TYPE(dbcsr_t_type), POINTER :: tensor CHARACTER(:, kind=c_char), ALLOCATABLE :: fname TYPE(dbcsr_t_distribution_type), POINTER :: dist INTEGER, DIMENSION(:), POINTER :: map1_2d, map2_2d CALL c_f_pointer(c_tensor_in, tensor_in) IF (c_associated(c_name)) CALL c_f_string(c_name, fname) ALLOCATE (tensor) NULLIFY (dist) IF (C_ASSOCIATED(c_dist)) CALL c_f_pointer(c_dist, dist) NULLIFY (map1_2d, map2_2d) IF (PRESENT(c_map1_2d) .AND. PRESENT(c_map2_2d)) THEN ALLOCATE (map1_2d(SIZE(c_map1_2d))) ALLOCATE (map2_2d(SIZE(c_map2_2d))) map1_2d = c_map1_2d + 1 map2_2d = c_map2_2d + 1 END IF CALL dbcsr_t_create(tensor_in, tensor, fname, dist, & map1_2d, map2_2d, data_type) c_tensor = c_loc(tensor) IF (ASSOCIATED(map1_2d)) DEALLOCATE (map1_2d) IF (ASSOCIATED(map2_2d)) DEALLOCATE (map2_2d) END SUBROUTINE SUBROUTINE c_dbcsr_t_create_matrix(c_matrix_in, c_tensor, c_order, c_name) & BIND(C, name="c_dbcsr_t_create_matrix") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_in TYPE(c_ptr), INTENT(OUT) :: c_tensor INTEGER(kind=c_int), INTENT(IN), DIMENSION(2), & OPTIONAL :: c_order TYPE(c_ptr), INTENT(IN), OPTIONAL :: c_name TYPE(dbcsr_type), POINTER :: matrix_in TYPE(dbcsr_t_type), POINTER :: tensor INTEGER, DIMENSION(2) :: order CHARACTER(:, kind=c_char), ALLOCATABLE :: fname CALL c_f_pointer(c_matrix_in, matrix_in) IF (PRESENT(c_name)) CALL c_f_string(c_name, fname) IF (PRESENT(c_order)) THEN order = c_order + 1 ELSE order = [1, 2] END IF ALLOCATE (tensor) CALL dbcsr_t_create(matrix_in, tensor, order, fname) c_tensor = c_loc(tensor) END SUBROUTINE SUBROUTINE c_dbcsr_t_destroy(c_tensor) BIND(C, name="c_dbcsr_t_destroy") TYPE(c_ptr), INTENT(INOUT) :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_destroy(tensor) IF (ASSOCIATED(tensor)) DEALLOCATE (tensor) c_tensor = c_null_ptr END SUBROUTINE #:for dparam, dtype, dsuffix, dbase, dctype in cf_dtype_float_list SUBROUTINE c_dbcsr_t_contract_${dsuffix}$ (c_alpha, c_tensor_1, c_tensor_2, c_beta, c_tensor_3, & c_contract_1, contract_1_size, & c_notcontract_1, notcontract_1_size, & c_contract_2, contract_2_size, & c_notcontract_2, notcontract_2_size, & c_map_1, map_1_size, c_map_2, map_2_size, & c_bounds_1, c_bounds_2, c_bounds_3, & c_optimize_dist, c_pgrid_opt_1, c_pgrid_opt_2, c_pgrid_opt_3, & c_filter_eps, c_flop, c_move_data, c_retain_sparsity, & c_unit_nr, c_log_verbose) & BIND(C, name="c_dbcsr_t_contract_${dsuffix}$") ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_alpha TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_1, c_tensor_2 ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_beta TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_3 INTEGER(kind=c_int), INTENT(IN), VALUE :: contract_1_size, contract_2_size INTEGER(kind=c_int), INTENT(IN), VALUE :: notcontract_1_size, notcontract_2_size INTEGER(kind=c_int), INTENT(IN), VALUE :: map_1_size, map_2_size INTEGER(kind=c_int), INTENT(IN), TARGET :: c_contract_1(contract_1_size), c_contract_2(contract_2_size) INTEGER(kind=c_int), INTENT(IN), TARGET :: c_map_1(map_1_size), c_map_2(map_2_size) INTEGER(kind=c_int), INTENT(IN), TARGET :: c_notcontract_1(notcontract_1_size), c_notcontract_2(notcontract_2_size) INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, contract_1_size), & OPTIONAL :: c_bounds_1 INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, notcontract_1_size), & OPTIONAL :: c_bounds_2 INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, notcontract_2_size), & OPTIONAL :: c_bounds_3 LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_optimize_dist TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_pgrid_opt_1, c_pgrid_opt_2, c_pgrid_opt_3 REAL(kind=c_double), INTENT(IN), OPTIONAL :: c_filter_eps INTEGER(kind=c_long_long), INTENT(INOUT), OPTIONAL :: c_flop LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_move_data LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_retain_sparsity INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_unit_nr LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_log_verbose TYPE(dbcsr_t_type), POINTER :: tensor_1 TYPE(dbcsr_t_type), POINTER :: tensor_2 TYPE(dbcsr_t_type), POINTER :: tensor_3 LOGICAL, POINTER :: optimize_dist TYPE(dbcsr_t_pgrid_type), POINTER :: pgrid_opt_1, pgrid_opt_2, pgrid_opt_3 INTEGER, DIMENSION(:, :), ALLOCATABLE :: bounds_1, bounds_2, bounds_3 LOGICAL, POINTER :: move_data LOGICAL, POINTER :: retain_sparsity LOGICAL, POINTER :: log_verbose CALL c_f_pointer(c_tensor_1, tensor_1) CALL c_f_pointer(c_tensor_2, tensor_2) CALL c_f_pointer(c_tensor_3, tensor_3) #:for dim in range(1,4) IF (PRESENT(c_bounds_${dim}$)) THEN ALLOCATE (bounds_${dim}$ (2, SIZE(c_bounds_${dim}$, 2))) bounds_${dim}$ (:, :) = c_bounds_${dim}$ (:, :) + 1 END IF #:endfor #:set list = ['optimize_dist', 'move_data', 'retain_sparsity', 'log_verbose'] #:for var in list NULLIFY (${var}$) IF (PRESENT(c_${var}$)) THEN ALLOCATE (${var}$) ${var}$ = c_${var}$ END IF #:endfor #:set optvars = [['pgrid_opt_1'],['pgrid_opt_2'],['pgrid_opt_3']] #:set optgroups = [] ${gen_vargroups(optvars,optgroups)}$ #:for var in optvars NULLIFY (${var[0]}$) #:endfor #:for i in range(len(optgroups)) ${print_groupif(optgroups,optvars,i,'PRESENT','c_')}$ CALL dbcsr_t_contract(alpha=dbcsr_scalar(c_alpha), tensor_1=tensor_1, & tensor_2=tensor_2, beta=dbcsr_scalar(c_beta), & tensor_3=tensor_3, contract_1=c_contract_1 + 1, & notcontract_1=c_notcontract_1 + 1, & contract_2=c_contract_2 + 1, notcontract_2=c_notcontract_2 + 1, & map_1=c_map_1 + 1, map_2=c_map_2 + 1, & bounds_1=bounds_1, bounds_2=bounds_2, bounds_3=bounds_3, & optimize_dist=optimize_dist & ${print_group(optgroups[i])}$, & filter_eps=c_filter_eps, flop=c_flop, move_data=move_data, & retain_sparsity=retain_sparsity, unit_nr=c_unit_nr, & log_verbose=log_verbose) #:endfor $:"ENDIF" #:for dim in range(1,4) IF (PRESENT(c_pgrid_opt_${dim}$)) c_pgrid_opt_${dim}$ = c_loc(pgrid_opt_${dim}$) #:endfor #:set list = ['optimize_dist', 'move_data', 'retain_sparsity', 'log_verbose'] #:for var in list IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor #:for dim in range(1,4) IF (ALLOCATED(bounds_${dim}$)) DEALLOCATE (bounds_${dim}$) #:endfor IF (PRESENT(c_unit_nr)) THEN IF (c_unit_nr .GE. 0) THEN flush (c_unit_nr) END IF END IF END SUBROUTINE SUBROUTINE c_dbcsr_t_contract_index_${dsuffix}$ (c_alpha, c_tensor_1, & c_tensor_2, c_beta, c_tensor_3, & c_contract_1, contract_1_size, & c_notcontract_1, notcontract_1_size, & c_contract_2, contract_2_size, & c_notcontract_2, notcontract_2_size, & c_map_1, map_1_size, c_map_2, map_2_size, & c_bounds_1, c_bounds_2, c_bounds_3, & c_filter_eps, c_nblks_local, c_result_index, & result_index_size, tensor3_dim) & BIND(C, name="c_dbcsr_t_contract_index_${dsuffix}$") ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_alpha TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_1, c_tensor_2 ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_beta TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_3 INTEGER(kind=c_int), INTENT(IN), VALUE :: contract_1_size, contract_2_size INTEGER(kind=c_int), INTENT(IN), VALUE :: notcontract_1_size, notcontract_2_size INTEGER(kind=c_int), INTENT(IN), VALUE :: map_1_size, map_2_size INTEGER(kind=c_int), INTENT(IN) :: c_contract_1(contract_1_size), c_contract_2(contract_2_size) INTEGER(kind=c_int), INTENT(IN) :: c_map_1(map_1_size), c_map_2(map_2_size) INTEGER(kind=c_int), INTENT(IN) :: c_notcontract_1(notcontract_1_size), c_notcontract_2(notcontract_2_size) INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, contract_1_size), & OPTIONAL :: c_bounds_1 INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, notcontract_1_size), & OPTIONAL :: c_bounds_2 INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, notcontract_2_size), & OPTIONAL :: c_bounds_3 REAL(kind=c_double), INTENT(IN), OPTIONAL :: c_filter_eps INTEGER(kind=c_int), INTENT(OUT) :: c_nblks_local INTEGER(kind=c_long_long), INTENT(IN), VALUE :: result_index_size INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor3_dim INTEGER(kind=c_int), DIMENSION(result_index_size, tensor3_dim), & INTENT(OUT) :: c_result_index TYPE(dbcsr_t_type), POINTER :: tensor_1 TYPE(dbcsr_t_type), POINTER :: tensor_2 TYPE(dbcsr_t_type), POINTER :: tensor_3 INTEGER, DIMENSION(:, :), POINTER :: bounds_1, bounds_2, bounds_3 INTEGER, DIMENSION(result_index_size, tensor3_dim) :: result_index CALL c_f_pointer(c_tensor_1, tensor_1) CALL c_f_pointer(c_tensor_2, tensor_2) CALL c_f_pointer(c_tensor_3, tensor_3) #:for dim in range(1,4) NULLIFY (bounds_${dim}$) IF (PRESENT(c_bounds_${dim}$)) THEN ALLOCATE (bounds_${dim}$ (2, SIZE(c_bounds_${dim}$, 2))) bounds_${dim}$ = c_bounds_${dim}$+1 END IF #:endfor CALL dbcsr_t_contract_index(dbcsr_scalar(c_alpha), tensor_1, & tensor_2, dbcsr_scalar(c_beta), tensor_3, & c_contract_1 + 1, c_notcontract_1 + 1, & c_contract_2 + 1, c_notcontract_2 + 1, & c_map_1 + 1, c_map_2 + 1, & bounds_1, bounds_2, bounds_3, & c_filter_eps, c_nblks_local, result_index) c_result_index = result_index - 1 #:for dim in range(1,4) IF (ASSOCIATED(bounds_${dim}$)) DEALLOCATE (bounds_${dim}$) #:endfor END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix, basetype, cftype in cf_dtype_float_list #:for ndim in ndims SUBROUTINE c_dbcsr_t_get_${ndim}$d_block_${dsuffix}$ (c_tensor, tensor_dim, c_ind, c_sizes, c_block, c_found) & BIND(C, name="c_dbcsr_t_get_${ndim}$d_block_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(IN) :: c_ind INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(IN) :: c_sizes ${basetype}$ (kind=${cftype}$), & DIMENSION(${arrlist("c_sizes", nmax=ndim)}$), & INTENT(OUT) :: c_block LOGICAL(kind=c_bool), INTENT(OUT) :: c_found TYPE(dbcsr_t_type), POINTER :: tensor LOGICAL :: found CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_get_block(tensor, c_ind + 1, c_sizes, c_block, found) c_found = LOGICAL(found, kind=c_bool) END SUBROUTINE #:endfor #:endfor #:for dparam, dtype, dsuffix, basetype, cftype in cf_dtype_float_list #:for ndim in ndims SUBROUTINE c_dbcsr_t_put_${ndim}$d_block_${dsuffix}$ (c_tensor, tensor_dim, c_ind, c_sizes, & c_block, c_summation, c_scale) & BIND(C, name="c_dbcsr_t_put_${ndim}$d_block_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(IN) :: c_ind INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(IN) :: c_sizes ${basetype}$ (kind=${cftype}$), INTENT(IN), & DIMENSION(${arrlist("c_sizes", nmax=ndim)}$) :: c_block LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_summation ${basetype}$ (kind=${cftype}$), INTENT(IN), & OPTIONAL :: c_scale TYPE(dbcsr_t_type), POINTER :: tensor LOGICAL :: summation CALL c_f_pointer(c_tensor, tensor) IF (PRESENT(c_summation)) THEN summation = c_summation CALL dbcsr_t_put_block(tensor, c_ind + 1, c_sizes, & c_block, summation, c_scale) ELSE CALL dbcsr_t_put_block(tensor, c_ind + 1, c_sizes, & c_block, scale=c_scale) END IF END SUBROUTINE #:endfor #:endfor #:for dparam, dtype, dsuffix, basetype, cftype in cf_dtype_float_list #:for ndim in ndims SUBROUTINE c_dbcsr_t_get_${ndim}$d_block_p_${dsuffix}$ (c_tensor, c_ind, c_block, c_found) & BIND(C, name="c_dbcsr_t_get_${ndim}$d_block_p_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN) :: c_ind(${ndim}$) TYPE(c_ptr), INTENT(INOUT) :: c_block LOGICAL(kind=c_bool), INTENT(INOUT) :: c_found TYPE(dbcsr_t_type), POINTER :: tensor INTEGER, DIMENSION(${ndim}$) :: ind LOGICAL :: found, tr INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d ${dtype}$, DIMENSION(:, :), POINTER, CONTIGUOUS :: block_2d_ptr CALL c_f_pointer(c_tensor, tensor) ind = c_ind + 1 NULLIFY (block_2d_ptr) ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind) CALL dbcsr_tas_get_block_p(tensor%matrix_rep, ind_2d(1), ind_2d(2), block_2d_ptr, tr, found) c_found = found c_block = c_loc(block_2d_ptr) END SUBROUTINE #:endfor #:endfor SUBROUTINE c_dbcsr_t_get_stored_coordinates(c_tensor, tensor_dim, c_ind_nd, c_processor) & BIND(C, name="c_dbcsr_t_get_stored_coordinates") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(IN) :: c_ind_nd INTEGER(kind=c_int), INTENT(OUT) :: c_processor TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_get_stored_coordinates(tensor, c_ind_nd + 1, c_processor) END SUBROUTINE SUBROUTINE c_dbcsr_t_reserve_blocks_index(c_tensor, nblocks, ${varlist("c_blk_ind")}$) & BIND(C, name="c_dbcsr_t_reserve_blocks_index") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(in), value :: nblocks INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: ${varlist("c_blk_ind", suffix ="(nblocks)")}$ INTEGER, DIMENSION(:), POINTER :: ${varlist("blk_ind")}$ TYPE(dbcsr_t_type), POINTER :: tensor #:for ddim in ddims NULLIFY (blk_ind_${ddim}$) IF (PRESENT(c_blk_ind_${ddim}$)) THEN ALLOCATE (blk_ind_${ddim}$ (nblocks)) blk_ind_${ddim}$ = c_blk_ind_${ddim}$+1 END IF #:endfor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_reserve_blocks(tensor, ${varlist("blk_ind")}$) #:for ddim in ddims IF (ASSOCIATED(blk_ind_${ddim}$)) DEALLOCATE (blk_ind_${ddim}$) #:endfor END SUBROUTINE SUBROUTINE c_dbcsr_t_reserve_blocks_template(c_tensor_in, c_tensor_out) & BIND(C, name="c_dbcsr_t_reserve_blocks_template") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_in TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_out TYPE(dbcsr_t_type), POINTER :: tensor_in TYPE(dbcsr_t_type), POINTER :: tensor_out CALL c_f_pointer(c_tensor_in, tensor_in) CALL c_f_pointer(c_tensor_out, tensor_out) CALL dbcsr_t_reserve_blocks(tensor_in, tensor_out) END SUBROUTINE FUNCTION c_ndims_iterator(c_iterator) BIND(C, name="c_ndims_iterator") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator TYPE(dbcsr_t_iterator_type), POINTER :: iterator INTEGER(kind=c_int) :: c_ndims_iterator CALL c_f_pointer(c_iterator, iterator) c_ndims_iterator = iterator%nd_index%ndim_nd END FUNCTION SUBROUTINE c_dbcsr_t_iterator_start(c_iterator, c_tensor) BIND(C, name="c_dbcsr_t_iterator_start") TYPE(c_ptr), INTENT(OUT) :: c_iterator TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_iterator_type), POINTER :: iterator TYPE(dbcsr_t_type), POINTER :: tensor ALLOCATE (iterator) CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_iterator_start(iterator, tensor) c_iterator = c_loc(iterator) END SUBROUTINE SUBROUTINE c_dbcsr_t_iterator_stop(c_iterator) BIND(C, name="c_dbcsr_t_iterator_stop") TYPE(c_ptr), INTENT(INOUT) :: c_iterator TYPE(dbcsr_t_iterator_type), POINTER :: iterator CALL c_f_pointer(c_iterator, iterator) CALL dbcsr_t_iterator_stop(iterator) IF (ASSOCIATED(iterator)) DEALLOCATE (iterator) c_iterator = c_null_ptr END SUBROUTINE SUBROUTINE c_dbcsr_t_iterator_next_block(c_iterator, iterator_size, c_ind_nd, c_blk, c_blk_p, c_blk_size, c_blk_offset) & BIND(C, name="c_dbcsr_t_iterator_next_block") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator INTEGER(kind=c_int), INTENT(IN), VALUE :: iterator_size INTEGER(kind=c_int), DIMENSION(iterator_size), TARGET, & INTENT(OUT) :: c_ind_nd INTEGER(kind=c_int), INTENT(OUT) :: c_blk INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_blk_p INTEGER(kind=c_int), DIMENSION(iterator_size), INTENT(OUT), & OPTIONAL :: c_blk_size, c_blk_offset TYPE(dbcsr_t_iterator_type), POINTER :: iterator INTEGER, DIMENSION(iterator_size) :: ind_nd INTEGER, DIMENSION(:), POINTER :: blk_offset CALL c_f_pointer(c_iterator, iterator) NULLIFY (blk_offset) IF (PRESENT(c_blk_offset)) ALLOCATE (blk_offset(iterator_size)) CALL dbcsr_t_iterator_next_block(iterator, ind_nd, c_blk, c_blk_p, c_blk_size, blk_offset) c_ind_nd = ind_nd - 1 IF (PRESENT(c_blk_offset)) THEN c_blk_offset = blk_offset - 1 DEALLOCATE (blk_offset) END IF END SUBROUTINE FUNCTION c_dbcsr_t_iterator_blocks_left(c_iterator) & BIND(C, name="c_dbcsr_t_iterator_blocks_left") TYPE(c_ptr), INTENT(IN), VALUE :: c_iterator TYPE(dbcsr_t_iterator_type), POINTER :: iterator LOGICAL(kind=c_bool) :: c_dbcsr_t_iterator_blocks_left CALL c_f_pointer(c_iterator, iterator) c_dbcsr_t_iterator_blocks_left = LOGICAL(dbcsr_t_iterator_blocks_left(iterator), kind=c_bool) END FUNCTION SUBROUTINE c_dbcsr_t_split_blocks(c_tensor_in, tensor_dim, c_tensor_out, c_block_sizes, c_nodata) & BIND(C, name="c_dbcsr_t_split_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_in TYPE(c_ptr), INTENT(OUT) :: c_tensor_out INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), INTENT(IN), DIMENSION(tensor_dim) & :: c_block_sizes LOGICAL(kind=c_bool), OPTIONAL :: c_nodata TYPE(dbcsr_t_type), POINTER :: tensor_in TYPE(dbcsr_t_type), POINTER :: tensor_out LOGICAL :: nodata CALL c_f_pointer(c_tensor_in, tensor_in) ALLOCATE (tensor_out) IF (PRESENT(c_nodata)) THEN nodata = c_nodata CALL dbcsr_t_split_blocks(tensor_in, tensor_out, c_block_sizes, nodata) ELSE CALL dbcsr_t_split_blocks(tensor_in, tensor_out, c_block_sizes) END IF c_tensor_out = c_loc(tensor_out) END SUBROUTINE #:for dparam, dtype, dsuffix, dbase, dctype in cf_dtype_float_list SUBROUTINE c_dbcsr_t_filter_${dsuffix}$ (c_tensor, c_eps, c_method, c_use_absolute) & BIND(C, name="c_dbcsr_t_filter_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_eps INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_method LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_use_absolute TYPE(dbcsr_t_type), POINTER :: tensor LOGICAL :: use_absolute CALL c_f_pointer(c_tensor, tensor) IF (PRESENT(c_use_absolute)) THEN use_absolute = c_use_absolute CALL dbcsr_t_filter(tensor, c_eps, c_method, use_absolute) ELSE CALL dbcsr_t_filter(tensor, c_eps, c_method) END IF END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix, dbase, dctype in cf_dtype_float_list SUBROUTINE c_dbcsr_t_set_${dsuffix}$ (c_tensor, c_alpha) & BIND(C, name="c_dbcsr_t_set_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_alpha TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_set(tensor, c_alpha) END SUBROUTINE #:endfor SUBROUTINE c_dbcsr_t_copy_matrix_to_tensor(c_matrix_in, c_tensor_out, c_summation) & BIND(C, name="c_dbcsr_t_copy_matrix_to_tensor") TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_in TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_out LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_summation TYPE(dbcsr_type), POINTER :: matrix_in TYPE(dbcsr_t_type), POINTER :: tensor_out LOGICAL :: summation CALL c_f_pointer(c_matrix_in, matrix_in) CALL c_f_pointer(c_tensor_out, tensor_out) IF (PRESENT(c_summation)) THEN summation = c_summation CALL dbcsr_t_copy_matrix_to_tensor(matrix_in, tensor_out, summation) ELSE CALL dbcsr_t_copy_matrix_to_tensor(matrix_in, tensor_out) END IF END SUBROUTINE SUBROUTINE c_dbcsr_t_copy_tensor_to_matrix(c_tensor_in, c_matrix_out, c_summation) & BIND(C, name="c_dbcsr_t_copy_tensor_to_matrix") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_in TYPE(c_ptr), INTENT(IN), VALUE :: c_matrix_out LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_summation TYPE(dbcsr_t_type), POINTER :: tensor_in TYPE(dbcsr_type), POINTER :: matrix_out LOGICAL :: summation CALL c_f_pointer(c_tensor_in, tensor_in) CALL c_f_pointer(c_matrix_out, matrix_out) IF (PRESENT(c_summation)) THEN summation = c_summation CALL dbcsr_t_copy_tensor_to_matrix(tensor_in, matrix_out, summation) ELSE CALL dbcsr_t_copy_tensor_to_matrix(tensor_in, matrix_out) END IF END SUBROUTINE SUBROUTINE c_dbcsr_t_blk_sizes(c_tensor, tensor_dim, c_ind, c_blk_size) & BIND(C, name="c_dbcsr_t_blk_sizes") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(IN) :: c_ind INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT) :: c_blk_size TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_blk_sizes(tensor, c_ind + 1, c_blk_size) END SUBROUTINE SUBROUTINE c_dbcsr_t_copy(c_tensor_in, tensor_dim, c_tensor_out, c_order, c_summation, c_bounds, c_move_data, c_unit_nr) & BIND(C, name="c_dbcsr_t_copy") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_in TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor_out INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), INTENT(IN), DIMENSION(tensor_dim), & OPTIONAL :: c_order LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL :: c_summation INTEGER(kind=c_int), INTENT(IN), DIMENSION(2, tensor_dim), & OPTIONAL :: c_bounds LOGICAL(kind=c_bool), INTENT(IN), OPTIONAL ::c_move_data INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_unit_nr TYPE(dbcsr_t_type), POINTER :: tensor_in, tensor_out INTEGER, DIMENSION(:), POINTER :: order INTEGER, DIMENSION(:, :), POINTER :: bounds LOGICAL, POINTER :: summation, move_data CALL c_f_pointer(c_tensor_in, tensor_in) CALL c_f_pointer(c_tensor_out, tensor_out) NULLIFY (order) IF (PRESENT(c_order)) THEN ALLOCATE (order(tensor_dim)) order = c_order + 1 END IF NULLIFY (bounds) IF (PRESENT(c_bounds)) THEN ALLOCATE (bounds(2, tensor_dim)) bounds = c_bounds + 1 END IF NULLIFY (summation) IF (PRESENT(c_summation)) THEN ALLOCATE (summation) summation = c_summation END IF NULLIFY (move_data) IF (PRESENT(c_move_data)) THEN ALLOCATE (move_data) move_data = c_move_data END IF CALL dbcsr_t_copy(tensor_in, tensor_out, order, summation, bounds, move_data, c_unit_nr) #:set list = ['order', 'bounds', 'summation', 'move_data'] #:for var in list IF (ASSOCIATED(${var}$)) DEALLOCATE (${var}$) #:endfor END SUBROUTINE #:for dparam, dtype, dsuffix, dbase, dctype in cf_dtype_float_list SUBROUTINE c_dbcsr_t_scale_${dsuffix}$ (c_tensor, c_alpha) & BIND(C, name="c_dbcsr_t_scale_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor ${dbase}$ (kind=${dctype}$), INTENT(IN), VALUE :: c_alpha TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_scale(tensor, dbcsr_scalar(c_alpha)) END SUBROUTINE #:endfor SUBROUTINE c_dbcsr_t_clear(c_tensor) BIND(C, name="c_dbcsr_t_clear") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_clear(tensor) END SUBROUTINE SUBROUTINE c_dbcsr_t_get_info(c_tensor, tensor_dim, c_nblks_total, & c_nfull_total, & c_nblks_local, & c_nfull_local, & c_pdims, & c_my_ploc, & ${varlist("nblks_local")}$, & ${varlist("nblks_total")}$, & ${varlist("c_blks_local")}$, & ${varlist("c_proc_dist")}$, & ${varlist("c_blk_size")}$, & ${varlist("c_blk_offset")}$, & c_distribution, & c_name, & c_data_type) & BIND(C, name="c_dbcsr_t_get_info") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_nblks_total INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_nfull_total INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_nblks_local INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_nfull_local INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_my_ploc INTEGER(kind=c_int), DIMENSION(tensor_dim), INTENT(OUT), & OPTIONAL :: c_pdims #:for idim in range(1, maxrank+1) INTEGER(kind=c_int), INTENT(IN), VALUE :: nblks_local_${idim}$ INTEGER(kind=c_int), INTENT(IN), VALUE :: nblks_total_${idim}$ INTEGER(kind=c_int), INTENT(OUT), OPTIONAL, & DIMENSION(nblks_local_${idim}$) :: c_blks_local_${idim}$ INTEGER(kind=c_int), INTENT(OUT), OPTIONAL, & DIMENSION(nblks_total_${idim}$) :: c_proc_dist_${idim}$ INTEGER(kind=c_int), INTENT(OUT), OPTIONAL, & DIMENSION(nblks_total_${idim}$) :: c_blk_size_${idim}$ INTEGER(kind=c_int), INTENT(OUT), OPTIONAL, & DIMENSION(nblks_total_${idim}$) :: c_blk_offset_${idim}$ #:endfor TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_distribution TYPE(c_ptr), INTENT(OUT), OPTIONAL :: c_name INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: c_data_type TYPE(dbcsr_t_type), POINTER :: tensor TYPE(dbcsr_t_distribution_type), POINTER :: distribution CHARACTER(kind=c_char, len=:), POINTER :: name CALL c_f_pointer(c_tensor, tensor) NULLIFY (distribution) IF (PRESENT(c_distribution)) ALLOCATE (distribution) NULLIFY (name) IF (PRESENT(c_name)) ALLOCATE (CHARACTER(len=default_string_length) :: name) CALL dbcsr_t_get_info(tensor, c_nblks_total, c_nfull_total, c_nblks_local, & c_nfull_local, c_pdims, c_my_ploc, & ${varlist("c_blks_local")}$, & ${varlist("c_proc_dist")}$, & ${varlist("c_blk_size")}$, & ${varlist("c_blk_offset")}$, & distribution, name, & c_data_type) #:set list = ['blks_local', 'blk_offset'] #:for idim in range(1, maxrank+1) #:for var in list IF (PRESENT(c_${var}$_${idim}$)) c_${var}$_${idim}$ = c_${var}$_${idim}$-1 #:endfor #:endfor IF (PRESENT(c_name)) THEN name = TRIM(name)//char(0) c_name = c_loc(name) END IF IF (PRESENT(c_distribution)) c_distribution = c_loc(distribution) END SUBROUTINE SUBROUTINE c_dbcsr_t_get_mapping_info(c_tensor, nd_size, nd_row_size, & nd_col_size, ndim_nd, ndim1_2d, ndim2_2d, & c_dims_2d_i8, c_dims_2d, c_dims_nd, & c_dims1_2d, c_dims2_2d, & c_map1_2d, c_map2_2d, & c_map_nd, base, c_col_major) & BIND(C, name="c_dbcsr_t_get_mapping_info") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor !! nd_size = ndims_mapping(map), !! nd_row_size = ndims_mapping_row(map), !! nd_col_size = ndims_mapping_column(map) INTEGER(kind=c_int), INTENT(IN), VALUE :: nd_size, nd_row_size, nd_col_size INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: ndim_nd, ndim1_2d, ndim2_2d INTEGER(kind=c_long_long), INTENT(OUT), DIMENSION(2), & OPTIONAL :: c_dims_2d_i8 INTEGER(kind=c_int), INTENT(OUT), DIMENSION(2), & OPTIONAL :: c_dims_2d INTEGER(kind=c_int), INTENT(OUT), DIMENSION(nd_size), & OPTIONAL :: c_dims_nd INTEGER(kind=c_int), INTENT(OUT), DIMENSION(nd_row_size), & OPTIONAL :: c_dims1_2d, c_map1_2d INTEGER(kind=c_int), INTENT(OUT), DIMENSION(nd_col_size), & OPTIONAL :: c_dims2_2d, c_map2_2d INTEGER(kind=c_int), INTENT(OUT), DIMENSION(nd_size), & OPTIONAL :: c_map_nd INTEGER(kind=c_int), INTENT(OUT), OPTIONAL :: base LOGICAL(kind=c_bool), INTENT(OUT), OPTIONAL :: c_col_major TYPE(dbcsr_t_type), POINTER :: tensor LOGICAL :: col_major CALL c_f_pointer(c_tensor, tensor) IF (PRESENT(c_col_major)) THEN CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, ndim_nd, ndim1_2d, & ndim2_2d, c_dims_2d_i8, c_dims_2d, c_dims_nd, & c_dims1_2d, c_dims2_2d, & c_map1_2d, c_map2_2d, c_map_nd, & base, col_major) c_col_major = LOGICAL(col_major, kind=c_bool) ELSE CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, ndim_nd, ndim1_2d, & ndim2_2d, c_dims_2d_i8, c_dims_2d, c_dims_nd, & c_dims1_2d, c_dims2_2d, & c_map1_2d, c_map2_2d, c_map_nd, & base) END IF #:set list = ['dims_nd', 'dims1_2d', 'dims2_2d', 'map1_2d', 'map2_2d', 'map_nd'] #:for var in list IF (PRESENT(c_${var}$)) c_${var}$ = c_${var}$-1 #:endfor END SUBROUTINE FUNCTION c_dbcsr_t_get_num_blocks(c_tensor) RESULT(c_num_blocks) & BIND(C, name="c_dbcsr_t_get_num_blocks") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_int) :: c_num_blocks CALL c_f_pointer(c_tensor, tensor) c_num_blocks = dbcsr_t_get_num_blocks(tensor) END FUNCTION FUNCTION c_dbcsr_t_get_num_blocks_total(c_tensor) RESULT(c_num_blocks_total) & BIND(C, name="c_dbcsr_t_get_num_blocks_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_long_long) :: c_num_blocks_total CALL c_f_pointer(c_tensor, tensor) c_num_blocks_total = dbcsr_t_get_num_blocks_total(tensor) END FUNCTION FUNCTION c_dbcsr_t_nblks_local(c_tensor, idim) & BIND(C, name="c_dbcsr_t_nblks_local") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: idim INTEGER(kind=c_int) :: c_dbcsr_t_nblks_local TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_nblks_local = dbcsr_t_nblks_local(tensor, idim + 1) END FUNCTION FUNCTION c_dbcsr_t_nblks_total(c_tensor, idim) & BIND(C, name="c_dbcsr_t_nblks_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: idim INTEGER(kind=c_int) :: c_dbcsr_t_nblks_total TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_nblks_total = dbcsr_t_nblks_total(tensor, idim + 1) END FUNCTION SUBROUTINE c_dbcsr_t_dims(c_tensor, tensor_dim, c_dims) & BIND(C, name="c_dbcsr_t_dims") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), INTENT(IN), VALUE :: tensor_dim INTEGER(kind=c_int), DIMENSION(tensor_dim), & INTENT(OUT) :: c_dims TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_dims(tensor, c_dims) END SUBROUTINE FUNCTION c_dbcsr_t_ndims(c_tensor) BIND(C, name="c_dbcsr_t_ndims") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_int) :: c_dbcsr_t_ndims CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_ndims = dbcsr_t_ndims(tensor) END FUNCTION FUNCTION c_dbcsr_t_ndims_matrix_row(c_tensor) & BIND(C, name="c_dbcsr_t_ndims_matrix_row") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_long_long) :: c_dbcsr_t_ndims_matrix_row CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_ndims_matrix_row = & dbcsr_t_ndims_matrix_row(tensor) END FUNCTION FUNCTION c_dbcsr_t_ndims_matrix_column(c_tensor) & BIND(C, name="c_dbcsr_t_ndims_matrix_column") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_long_long) :: c_dbcsr_t_ndims_matrix_column CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_ndims_matrix_column = & dbcsr_t_ndims_matrix_column(tensor) END FUNCTION FUNCTION c_dbcsr_t_get_nze(c_tensor) & BIND(C, name="c_dbcsr_t_get_nze") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_int) :: c_dbcsr_t_get_nze CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_get_nze = dbcsr_t_get_nze(tensor) END FUNCTION FUNCTION c_dbcsr_t_get_nze_total(c_tensor) & BIND(C, name="c_dbcsr_t_get_nze_total") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor INTEGER(kind=c_long_long) :: c_dbcsr_t_get_nze_total CALL c_f_pointer(c_tensor, tensor) c_dbcsr_t_get_nze_total = dbcsr_t_get_nze_total(tensor) END FUNCTION FUNCTION c_dbcsr_t_max_nblks_local(c_tensor) RESULT(max_blks) & BIND(C, name="c_dbcsr_t_max_nblks_local") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_long_long) :: max_blks TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) max_blks = dbcsr_t_max_nblks_local(tensor) END FUNCTION #:for dparam, dtype, dsuffix, basetype, cftype in cf_dtype_float_list SUBROUTINE c_dbcsr_t_get_data_${dsuffix}$ (c_tensor, c_data, c_data_size, & c_select_data_type, c_lb, c_ub) BIND(C, name="c_dbcsr_t_get_data_${dsuffix}$") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(c_ptr), INTENT(INOUT) :: c_data INTEGER(kind=c_long_long), INTENT(INOUT) :: c_data_size ${basetype}$ (kind=${cftype}$), INTENT(IN), VALUE :: c_select_data_type INTEGER(kind=c_int), INTENT(IN), OPTIONAL :: c_lb, c_ub TYPE(dbcsr_t_type), POINTER :: tensor ${basetype}$ (kind=${cftype}$), DIMENSION(:), POINTER :: DATA INTEGER, POINTER :: lb, ub CALL c_f_pointer(c_tensor, tensor) NULLIFY (lb) IF (PRESENT(c_lb)) THEN ALLOCATE (lb) lb = c_lb + 1 END IF NULLIFY (ub) IF (PRESENT(c_ub)) THEN ALLOCATE (ub) ub = ub + 1 END IF DATA => dbcsr_get_data_p(tensor%matrix_rep%matrix%data_area, & c_select_data_type, lb, ub) c_data = c_loc(DATA) c_data_size = SIZE(DATA) IF (ASSOCIATED(lb)) DEALLOCATE (lb) IF (ASSOCIATED(ub)) DEALLOCATE (ub) END SUBROUTINE #:endfor SUBROUTINE c_dbcsr_t_batched_contract_init(c_tensor) & BIND(C, name="c_dbcsr_t_batched_contract_init") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) CALL dbcsr_t_batched_contract_init(tensor) END SUBROUTINE SUBROUTINE c_dbcsr_t_batched_contract_finalize(c_tensor, c_unit_nr) & BIND(C, name="c_dbcsr_t_batched_contract_finalize") TYPE(c_ptr), INTENT(IN), VALUE :: c_tensor INTEGER(kind=c_int), OPTIONAL :: c_unit_nr TYPE(dbcsr_t_type), POINTER :: tensor CALL c_f_pointer(c_tensor, tensor) IF (PRESENT(c_unit_nr)) THEN CALL dbcsr_t_batched_contract_finalize(tensor, c_unit_nr) ELSE CALL dbcsr_t_batched_contract_finalize(tensor) END IF END SUBROUTINE END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor_block.F000066400000000000000000000667351472627742600211140ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_block !! Methods to operate on n-dimensional tensor blocks. #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_allocate_wrap, ONLY: & allocate_any USE dbcsr_api, ONLY: & ${uselist(dtype_float_param)}$, dbcsr_iterator_type, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_type, & dbcsr_reserve_blocks, dbcsr_scalar_type, dbcsr_finalize, dbcsr_get_num_blocks, & dbcsr_type_no_symmetry, dbcsr_desymmetrize, dbcsr_release, dbcsr_has_symmetry USE dbcsr_tas_types, ONLY: & dbcsr_tas_iterator USE dbcsr_tas_base, ONLY: & dbcsr_tas_iterator_next_block, dbcsr_tas_iterator_blocks_left, dbcsr_tas_iterator_start, & dbcsr_tas_iterator_stop, dbcsr_tas_get_block_p, dbcsr_tas_put_block, dbcsr_tas_reserve_blocks USE dbcsr_kinds, ONLY: & ${uselist(dtype_float_prec)}$, int_8 USE dbcsr_tensor_index, ONLY: & nd_to_2d_mapping, ndims_mapping, get_nd_indices_tensor, destroy_nd_to_2d_mapping, get_2d_indices_tensor USE dbcsr_array_list_methods, ONLY: & array_list, get_array_elements, destroy_array_list, sizes_of_arrays, create_array_list, & get_arrays USE dbcsr_tensor_types, ONLY: & dbcsr_t_type, ndims_tensor, dbcsr_t_get_data_type, dbcsr_t_blk_sizes, dbcsr_t_get_num_blocks, & dbcsr_t_finalize, ndims_matrix_row, ndims_matrix_column USE dbcsr_dist_operations, ONLY: & checker_tr USE dbcsr_toollib, ONLY: & swap #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_block' PUBLIC :: & block_nd, & create_block, & dbcsr_t_get_block, & dbcsr_t_iterator_blocks_left, & dbcsr_t_iterator_next_block, & dbcsr_t_iterator_start, & dbcsr_t_iterator_stop, & dbcsr_t_iterator_type, & dbcsr_t_put_block, & dbcsr_t_reserve_blocks, & dbcsr_t_reserved_block_indices, & destroy_block, & ndims_iterator TYPE dbcsr_t_iterator_type #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_tas_iterator) :: iter TYPE(nd_to_2d_mapping) :: nd_index_blk TYPE(nd_to_2d_mapping) :: nd_index TYPE(array_list) :: blk_sizes, blk_offsets #else TYPE(dbcsr_tas_iterator) :: iter = dbcsr_tas_iterator() TYPE(nd_to_2d_mapping) :: nd_index_blk = nd_to_2d_mapping() TYPE(nd_to_2d_mapping) :: nd_index = nd_to_2d_mapping() TYPE(array_list) :: blk_sizes = array_list(), blk_offsets = array_list() #endif END TYPE dbcsr_t_iterator_type #:for dparam, dtype, dsuffix in dtype_float_list PUBLIC :: block_nd_${dsuffix}$ #:endfor #:for dparam, dtype, dsuffix in dtype_float_list TYPE block_nd_${dsuffix}$ INTEGER, DIMENSION(:), ALLOCATABLE :: sizes ${dtype}$, DIMENSION(:), ALLOCATABLE :: blk END TYPE #:endfor TYPE block_nd #:for dparam, dtype, dsuffix in dtype_float_list #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(block_nd_${dsuffix}$) :: ${dsuffix}$ #else TYPE(block_nd_${dsuffix}$) :: ${dsuffix}$ = block_nd_${dsuffix}$ () #endif #:endfor INTEGER :: data_type = -1 END TYPE INTERFACE create_block #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE create_block_data_${dsuffix}$ #:endfor MODULE PROCEDURE create_block_nodata END INTERFACE INTERFACE dbcsr_t_put_block #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims MODULE PROCEDURE dbcsr_t_put_${ndim}$d_block_${dsuffix}$ #:endfor #:endfor MODULE PROCEDURE dbcsr_t_put_anyd_block END INTERFACE INTERFACE dbcsr_t_get_block #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims MODULE PROCEDURE dbcsr_t_get_${ndim}$d_block_${dsuffix}$ MODULE PROCEDURE dbcsr_t_allocate_and_get_${ndim}$d_block_${dsuffix}$ #:endfor #:endfor MODULE PROCEDURE dbcsr_t_get_anyd_block END INTERFACE INTERFACE dbcsr_t_reserve_blocks MODULE PROCEDURE dbcsr_t_reserve_blocks_index MODULE PROCEDURE dbcsr_t_reserve_blocks_index_array MODULE PROCEDURE dbcsr_t_reserve_blocks_template MODULE PROCEDURE dbcsr_t_reserve_blocks_tensor_to_matrix MODULE PROCEDURE dbcsr_t_reserve_blocks_matrix_to_tensor END INTERFACE CONTAINS SUBROUTINE create_block_nodata(block, sizes, data_type) !! Create block without data TYPE(block_nd), INTENT(OUT) :: block INTEGER, DIMENSION(:), INTENT(IN) :: sizes INTEGER, INTENT(IN) :: data_type block%data_type = data_type SELECT CASE (data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL create_block_nodata_${dsuffix}$ (block%${dsuffix}$, sizes) #:endfor END SELECT END SUBROUTINE SUBROUTINE destroy_block(block) !! Destroy block TYPE(block_nd), INTENT(INOUT) :: block SELECT CASE (block%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL destroy_block_${dsuffix}$ (block%${dsuffix}$) #:endfor END SELECT END SUBROUTINE FUNCTION block_size(block) !! block size TYPE(block_nd), INTENT(IN) :: block INTEGER, ALLOCATABLE, DIMENSION(:) :: block_size block_size = 0 ! invalid SELECT CASE (block%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL allocate_any(block_size, source=block%${dsuffix}$%sizes) #:endfor END SELECT END FUNCTION SUBROUTINE dbcsr_t_iterator_start(iterator, tensor) !! Generalization of dbcsr_iterator_start for tensors. TYPE(dbcsr_t_iterator_type), INTENT(OUT) :: iterator TYPE(dbcsr_t_type), INTENT(IN) :: tensor DBCSR_ASSERT(tensor%valid) CALL dbcsr_tas_iterator_start(iterator%iter, tensor%matrix_rep) iterator%nd_index_blk = tensor%nd_index_blk iterator%nd_index = tensor%nd_index iterator%blk_sizes = tensor%blk_sizes iterator%blk_offsets = tensor%blk_offsets END SUBROUTINE SUBROUTINE dbcsr_t_iterator_stop(iterator) !! Generalization of dbcsr_iterator_stop for tensors. TYPE(dbcsr_t_iterator_type), INTENT(INOUT) :: iterator CALL dbcsr_tas_iterator_stop(iterator%iter) CALL destroy_nd_to_2d_mapping(iterator%nd_index) CALL destroy_nd_to_2d_mapping(iterator%nd_index_blk) CALL destroy_array_list(iterator%blk_sizes) CALL destroy_array_list(iterator%blk_offsets) END SUBROUTINE PURE FUNCTION ndims_iterator(iterator) !! Number of dimensions. !! !! Note: specification function below must be defined before it is used in !! the source due to a bug in the IBM XL Fortran compiler (compilation fails) TYPE(dbcsr_t_iterator_type), INTENT(IN) :: iterator INTEGER :: ndims_iterator ndims_iterator = iterator%nd_index%ndim_nd END FUNCTION SUBROUTINE dbcsr_t_iterator_next_block(iterator, ind_nd, blk, blk_p, blk_size, blk_offset) !! iterate over nd blocks of an nd rank tensor, index only (blocks must be retrieved by calling !! dbcsr_t_get_block on tensor). TYPE(dbcsr_t_iterator_type), INTENT(INOUT) :: iterator INTEGER, DIMENSION(ndims_iterator(iterator)), & INTENT(OUT) :: ind_nd !! nd index of block INTEGER, INTENT(OUT) :: blk !! is this needed? INTEGER, INTENT(OUT), OPTIONAL :: blk_p !! is this needed? INTEGER, DIMENSION(ndims_iterator(iterator)), & INTENT(OUT), OPTIONAL :: blk_size, blk_offset !! blk size in each dimension !! blk offset in each dimension INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d CALL dbcsr_tas_iterator_next_block(iterator%iter, ind_2d(1), ind_2d(2), blk, blk_p=blk_p) ind_nd(:) = get_nd_indices_tensor(iterator%nd_index_blk, ind_2d) IF (PRESENT(blk_size)) blk_size(:) = get_array_elements(iterator%blk_sizes, ind_nd) ! note: blk_offset needs to be determined by tensor metadata, can not be derived from 2d row/col ! offset since block index mapping is not consistent with element index mapping IF (PRESENT(blk_offset)) blk_offset(:) = get_array_elements(iterator%blk_offsets, ind_nd) END SUBROUTINE FUNCTION dbcsr_t_iterator_blocks_left(iterator) !! Generalization of dbcsr_iterator_blocks_left for tensors. TYPE(dbcsr_t_iterator_type), INTENT(IN) :: iterator LOGICAL :: dbcsr_t_iterator_blocks_left dbcsr_t_iterator_blocks_left = dbcsr_tas_iterator_blocks_left(iterator%iter) END FUNCTION SUBROUTINE dbcsr_t_reserve_blocks_index_array(tensor, blk_ind) !! reserve blocks from indices as array object TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(:, :), INTENT(IN) :: blk_ind INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_reserve_blocks_index_array' CALL timeset(routineN, handle) #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL dbcsr_t_reserve_blocks(tensor, ${arrlist("blk_ind", nmax=ndim, ndim_pre=1)}$) END IF #:endfor CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_reserve_blocks_index(tensor, ${varlist("blk_ind")}$) !! reserve tensor blocks using block indices TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_ind")}$ !! index of blocks to reserve in each dimension INTEGER :: iblk, nblk, handle INTEGER(KIND=int_8), ALLOCATABLE, DIMENSION(:) :: cols, rows INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d TYPE(array_list) :: blks INTEGER, DIMENSION(ndims_tensor(tensor)) :: iblk_nd, ind_nd, nblk_tmp CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_reserve_blocks_index' CALL timeset(routineN, handle) DBCSR_ASSERT(tensor%valid) CALL create_array_list(blks, ndims_tensor(tensor), & ${varlist("blk_ind")}$) nblk_tmp(:) = sizes_of_arrays(blks) nblk = nblk_tmp(1) ALLOCATE (cols(nblk), rows(nblk)) DO iblk = 1, nblk iblk_nd(:) = iblk ind_nd(:) = get_array_elements(blks, iblk_nd) ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind_nd) rows(iblk) = ind_2d(1); cols(iblk) = ind_2d(2) END DO CALL dbcsr_tas_reserve_blocks(tensor%matrix_rep, rows=rows, columns=cols) CALL dbcsr_t_finalize(tensor) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_reserve_blocks_template(tensor_in, tensor_out) !! reserve tensor blocks using template TYPE(dbcsr_t_type), INTENT(IN) :: tensor_in !! template tensor TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out INTEGER :: handle INTEGER, DIMENSION(dbcsr_t_get_num_blocks(tensor_in), ndims_tensor(tensor_in)) :: blk_ind CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_reserve_blocks_template' CALL timeset(routineN, handle) CALL dbcsr_t_reserved_block_indices(tensor_in, blk_ind) CALL dbcsr_t_reserve_blocks(tensor_out, blk_ind) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_reserve_blocks_matrix_to_tensor(matrix_in, tensor_out) !! reserve tensor blocks using matrix template TYPE(dbcsr_type), TARGET, INTENT(IN) :: matrix_in TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out TYPE(dbcsr_type), POINTER :: matrix_in_desym INTEGER :: blk, iblk, nblk INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_ind_1, blk_ind_2 INTEGER, DIMENSION(2) :: ind_2d TYPE(dbcsr_iterator_type) :: iter INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_reserve_blocks_matrix_to_tensor' CALL timeset(routineN, handle) IF (dbcsr_has_symmetry(matrix_in)) THEN ALLOCATE (matrix_in_desym) CALL dbcsr_desymmetrize(matrix_in, matrix_in_desym) ELSE matrix_in_desym => matrix_in END IF nblk = dbcsr_get_num_blocks(matrix_in_desym) ALLOCATE (blk_ind_1(nblk), blk_ind_2(nblk)) CALL dbcsr_iterator_start(iter, matrix_in_desym) DO iblk = 1, nblk CALL dbcsr_iterator_next_block(iter, ind_2d(1), ind_2d(2), blk) blk_ind_1(iblk) = ind_2d(1); blk_ind_2(iblk) = ind_2d(2) END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_t_reserve_blocks(tensor_out, blk_ind_1, blk_ind_2) IF (dbcsr_has_symmetry(matrix_in)) THEN CALL dbcsr_release(matrix_in_desym) DEALLOCATE (matrix_in_desym) END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_reserve_blocks_tensor_to_matrix(tensor_in, matrix_out) !! reserve matrix blocks using tensor template TYPE(dbcsr_t_type), INTENT(IN) :: tensor_in TYPE(dbcsr_type), INTENT(INOUT) :: matrix_out TYPE(dbcsr_t_iterator_type) :: iter INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_ind_1, blk_ind_2 CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_reserve_blocks_tensor_to_matrix' INTEGER :: handle, blk, iblk, nblk INTEGER, DIMENSION(2) :: ind_2d CALL timeset(routineN, handle) nblk = dbcsr_t_get_num_blocks(tensor_in) ALLOCATE (blk_ind_1(nblk), blk_ind_2(nblk)) CALL dbcsr_t_iterator_start(iter, tensor_in) iblk = 0 DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_2d, blk) IF (dbcsr_has_symmetry(matrix_out)) THEN IF (checker_tr(ind_2d(1), ind_2d(2))) CYCLE IF (ind_2d(1) > ind_2d(2)) CALL swap(ind_2d(1), ind_2d(2)) END IF iblk = iblk + 1 blk_ind_1(iblk) = ind_2d(1); blk_ind_2(iblk) = ind_2d(2) END DO CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_reserve_blocks(matrix_out, blk_ind_1(:iblk), blk_ind_2(:iblk)) CALL dbcsr_finalize(matrix_out) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_reserved_block_indices(tensor, blk_ind) !! indices of non-zero blocks TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: blk, iblk, nblk TYPE(dbcsr_t_iterator_type) :: iterator INTEGER, DIMENSION(ndims_tensor(tensor)) :: ind_nd INTEGER, DIMENSION(dbcsr_t_get_num_blocks(tensor), ndims_tensor(tensor)), INTENT(OUT) :: blk_ind DBCSR_ASSERT(tensor%valid) nblk = dbcsr_t_get_num_blocks(tensor) CALL dbcsr_t_iterator_start(iterator, tensor) DO iblk = 1, nblk CALL dbcsr_t_iterator_next_block(iterator, ind_nd, blk) blk_ind(iblk, :) = ind_nd(:) END DO CALL dbcsr_t_iterator_stop(iterator) END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE create_block_data_${dsuffix}$ (block, sizes, array) !! Create block from array, array can be n-dimensional. TYPE(block_nd), INTENT(OUT) :: block INTEGER, DIMENSION(:), INTENT(IN) :: sizes ${dtype}$, DIMENSION(PRODUCT(sizes)), INTENT(IN) :: array ASSOCIATE (blk => block%${dsuffix}$) block%data_type = ${dparam}$ CALL allocate_any(blk%sizes, source=sizes) CALL allocate_any(blk%blk, source=array) END ASSOCIATE END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE create_block_nodata_${dsuffix}$ (block, sizes) !! Create and allocate block, but no data. INTEGER, INTENT(IN), DIMENSION(:) :: sizes TYPE(block_nd_${dsuffix}$), INTENT(OUT) :: block CALL allocate_any(block%sizes, source=sizes) ALLOCATE (block%blk(PRODUCT(sizes))) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE destroy_block_${dsuffix}$ (block) TYPE(block_nd_${dsuffix}$), INTENT(INOUT) :: block DEALLOCATE (block%blk) DEALLOCATE (block%sizes) END SUBROUTINE #:endfor SUBROUTINE dbcsr_t_get_anyd_block(tensor, ind, block, found) !! Generic implementation of dbcsr_t_get_block (arbitrary tensor rank and arbitrary datatype) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind !! block index TYPE(block_nd), INTENT(OUT) :: block !! block to get LOGICAL, INTENT(OUT) :: found !! whether block was found SELECT CASE (dbcsr_t_get_data_type(tensor)) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL dbcsr_t_get_anyd_block_${dsuffix}$ (tensor, ind, block, found) #:endfor END SELECT END SUBROUTINE SUBROUTINE dbcsr_t_put_anyd_block(tensor, ind, block, summation, scale) !! Generic implementation of dbcsr_t_put_block (arbitrary tensor rank and arbitrary datatype) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind !! block index TYPE(block_nd), INTENT(IN) :: block !! block to put LOGICAL, INTENT(IN), OPTIONAL :: summation !! whether block should be summed to existing block TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: scale !! scaling factor SELECT CASE (block%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) IF (.NOT. PRESENT(scale)) THEN CALL dbcsr_t_put_anyd_block_${dsuffix}$ (tensor, ind, block%${dsuffix}$, summation) ELSE CALL dbcsr_t_put_anyd_block_${dsuffix}$ (tensor, ind, block%${dsuffix}$, summation, scale=scale%${dsuffix}$) END IF #:endfor END SELECT END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_t_put_anyd_block_${dsuffix}$ (tensor, ind, block, summation, scale) !! Generic implementation of dbcsr_t_put_block, template for datatype TYPE(block_nd_${dsuffix}$), INTENT(IN) :: block !! block to put TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor LOGICAL, INTENT(IN), OPTIONAL :: summation !! whether block should be summed to existing block ${dtype}$, INTENT(IN), OPTIONAL :: scale !! scaling factor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind !! block index SELECT CASE (ndims_tensor(tensor)) #:for ndim in ndims CASE (${ndim}$) CALL dbcsr_t_put_${ndim}$d_block_${dsuffix}$ (tensor, ind, block%sizes, block%blk, summation=summation, scale=scale) #:endfor END SELECT END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_t_get_anyd_block_${dsuffix}$ (tensor, ind, block, found) !! Generic implementation of dbcsr_t_get_block (arbitrary tensor rank) TYPE(block_nd), INTENT(OUT) :: block !! block to get LOGICAL, INTENT(OUT) :: found !! whether block was found TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind !! block index INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_size ${dtype}$, DIMENSION(:), ALLOCATABLE :: block_arr CALL dbcsr_t_blk_sizes(tensor, ind, blk_size) ALLOCATE (block_arr(PRODUCT(blk_size))) SELECT CASE (ndims_tensor(tensor)) #:for ndim in ndims CASE (${ndim}$) CALL dbcsr_t_get_${ndim}$d_block_${dsuffix}$ (tensor, ind, blk_size, block_arr, found) #:endfor END SELECT CALL create_block(block, blk_size, block_arr) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims SUBROUTINE dbcsr_t_put_${ndim}$d_block_${dsuffix}$ (tensor, ind, sizes, block, summation, scale) !! Template for dbcsr_t_put_block. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(${ndim}$), INTENT(IN) :: ind !! block index INTEGER, DIMENSION(${ndim}$), INTENT(IN) :: sizes !! block size ${dtype}$, DIMENSION(${arrlist("sizes", nmax=ndim)}$), & INTENT(IN), TARGET :: block !! block to put LOGICAL, INTENT(IN), OPTIONAL :: summation !! whether block should be summed to existing block ${dtype}$, INTENT(IN), OPTIONAL :: scale !! scaling factor INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d INTEGER, DIMENSION(2) :: shape_2d ${dtype}$, POINTER, DIMENSION(:, :) :: block_2d INTEGER, DIMENSION(${ndim}$) :: shape_nd LOGICAL :: found, new_block ${dtype}$, DIMENSION(${arrlist("sizes", nmax=ndim)}$) :: block_check LOGICAL, PARAMETER :: debug = .FALSE. INTEGER :: i new_block = .FALSE. IF (debug) THEN CALL dbcsr_t_get_block(tensor, ind, sizes, block_check, found=found) DBCSR_ASSERT(found) END IF ASSOCIATE (map_nd => tensor%nd_index_blk%map_nd, & map1_2d => tensor%nd_index_blk%map1_2d, & map2_2d => tensor%nd_index_blk%map2_2d) shape_2d = [PRODUCT(sizes(map1_2d)), PRODUCT(sizes(map2_2d))] IF (ALL([map1_2d, map2_2d] == (/(i, i=1, ${ndim}$)/))) THEN ! to avoid costly reshape can do pointer bounds remapping as long as arrays are equivalent in memory block_2d(1:shape_2d(1), 1:shape_2d(2)) => block(${shape_colon(ndim)}$) ELSE ! need reshape due to rank reordering ALLOCATE (block_2d(shape_2d(1), shape_2d(2))) new_block = .TRUE. shape_nd(map_nd) = sizes block_2d(:, :) = RESHAPE(RESHAPE(block, SHAPE=shape_nd, order=map_nd), SHAPE=shape_2d) END IF ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind) END ASSOCIATE CALL dbcsr_tas_put_block(tensor%matrix_rep, ind_2d(1), ind_2d(2), block_2d, summation=summation, & scale=scale) IF (new_block) DEALLOCATE (block_2d) END SUBROUTINE #:endfor #:endfor #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims SUBROUTINE dbcsr_t_allocate_and_get_${ndim}$d_block_${dsuffix}$ (tensor, ind, block, found) !! allocate and get block TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(${ndim}$), INTENT(IN) :: ind !! block index ${dtype}$, DIMENSION(${shape_colon(ndim)}$), & ALLOCATABLE, INTENT(OUT) :: block !! block to get LOGICAL, INTENT(OUT) :: found !! whether block was found INTEGER, DIMENSION(${ndim}$) :: blk_size CALL dbcsr_t_blk_sizes(tensor, ind, blk_size) CALL allocate_any(block, shape_spec=blk_size) CALL dbcsr_t_get_${ndim}$d_block_${dsuffix}$ (tensor, ind, blk_size, block, found) END SUBROUTINE #:endfor #:endfor #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims SUBROUTINE dbcsr_t_get_${ndim}$d_block_${dsuffix}$ (tensor, ind, sizes, block, found) !! Template for dbcsr_t_get_block. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, DIMENSION(${ndim}$), INTENT(IN) :: ind !! block index INTEGER, DIMENSION(${ndim}$), INTENT(IN) :: sizes !! block size ${dtype}$, DIMENSION(${arrlist("sizes", nmax=ndim)}$), & INTENT(OUT) :: block !! block to get LOGICAL, INTENT(OUT) :: found !! whether block was found INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d ${dtype}$, DIMENSION(:, :), POINTER, CONTIGUOUS :: block_2d_ptr LOGICAL :: tr INTEGER :: i ${dtype}$, DIMENSION(${shape_colon(ndim)}$), POINTER :: block_ptr NULLIFY (block_2d_ptr) ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind) ASSOCIATE (map1_2d => tensor%nd_index_blk%map1_2d, & map2_2d => tensor%nd_index_blk%map2_2d) CALL dbcsr_tas_get_block_p(tensor%matrix_rep, ind_2d(1), ind_2d(2), block_2d_ptr, tr, found) DBCSR_ASSERT(.NOT. tr) IF (found) THEN IF (ALL([map1_2d, map2_2d] == (/(i, i=1, ${ndim}$)/))) THEN ! to avoid costly reshape can do pointer bounds remapping as long as arrays are equivalent in memory block_ptr(${shape_explicit('block', ndim)}$) => block_2d_ptr(:, :) block(${shape_colon(ndim)}$) = block_ptr(${shape_colon(ndim)}$) ELSE ! need reshape due to rank reordering block(${shape_colon(ndim)}$) = RESHAPE(block_2d_ptr, SHAPE=SHAPE(block), ORDER=[map1_2d, map2_2d]) END IF END IF END ASSOCIATE END SUBROUTINE #:endfor #:endfor END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor_index.F000066400000000000000000000357351472627742600211250ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_index !! tensor index and mapping to DBCSR index USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_kinds, ONLY: int_8 #include "base/dbcsr_base_uses.f90" #:include "dbcsr_tensor.fypp" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_index' PUBLIC :: & combine_tensor_index, & combine_pgrid_index, & create_nd_to_2d_mapping, & destroy_nd_to_2d_mapping, & get_2d_indices_tensor, & get_2d_indices_pgrid, & dbcsr_t_get_mapping_info, & get_nd_indices_tensor, & get_nd_indices_pgrid, & nd_to_2d_mapping, & ndims_mapping, & split_tensor_index, & split_pgrid_index, & ndims_mapping_row, & ndims_mapping_column, & dbcsr_t_inverse_order, & permute_index TYPE nd_to_2d_mapping INTEGER :: ndim_nd = -1 INTEGER :: ndim1_2d = -1 INTEGER :: ndim2_2d = -1 INTEGER, DIMENSION(:), ALLOCATABLE :: dims_nd INTEGER(KIND=int_8), DIMENSION(2) :: dims_2d = -1_int_8 INTEGER, DIMENSION(:), ALLOCATABLE :: dims1_2d INTEGER, DIMENSION(:), ALLOCATABLE :: dims2_2d INTEGER, DIMENSION(:), ALLOCATABLE :: map1_2d INTEGER, DIMENSION(:), ALLOCATABLE :: map2_2d INTEGER, DIMENSION(:), ALLOCATABLE :: map_nd INTEGER :: base = -1 LOGICAL :: col_major = .FALSE. END TYPE nd_to_2d_mapping CONTAINS SUBROUTINE create_nd_to_2d_mapping(map, dims, map1_2d, map2_2d, base, col_major) !! Create all data needed to quickly map between nd index and 2d index. TYPE(nd_to_2d_mapping), INTENT(OUT) :: map !! index mapping data INTEGER, DIMENSION(:), INTENT(IN) :: dims, map1_2d, map2_2d !! nd sizes !! which nd-indices map to first matrix index and in which order !! which nd-indices map to second matrix index and in which order INTEGER, INTENT(IN), OPTIONAL :: base !! base index (1 for Fortran-style, 0 for C-style, default is 1) LOGICAL, INTENT(IN), OPTIONAL :: col_major !! whether index should be column major order (.TRUE. for Fortran-style, .FALSE. for C-style, default is .TRUE.). INTEGER :: i IF (PRESENT(col_major)) THEN map%col_major = col_major ELSE map%col_major = .TRUE. END IF IF (PRESENT(base)) THEN map%base = base ELSE map%base = 1 END IF map%ndim1_2d = SIZE(map1_2d) map%ndim2_2d = SIZE(map2_2d) map%ndim_nd = SIZE(dims) CALL allocate_any(map%map1_2d, source=map1_2d) CALL allocate_any(map%map2_2d, source=map2_2d) CALL allocate_any(map%dims_nd, source=dims) CALL allocate_any(map%dims1_2d, source=dims(map1_2d)) CALL allocate_any(map%dims2_2d, source=dims(map2_2d)) ALLOCATE (map%map_nd(map%ndim_nd)) map%map_nd(map1_2d) = (/(i, i=1, SIZE(map1_2d))/) map%map_nd(map2_2d) = (/(i + SIZE(map1_2d), i=1, SIZE(map2_2d))/) map%dims_2d = [PRODUCT(INT(map%dims1_2d, KIND=int_8)), PRODUCT(INT(map%dims2_2d, KIND=int_8))] END SUBROUTINE create_nd_to_2d_mapping SUBROUTINE destroy_nd_to_2d_mapping(map) TYPE(nd_to_2d_mapping), INTENT(INOUT) :: map DEALLOCATE (map%dims1_2d) DEALLOCATE (map%dims2_2d) DEALLOCATE (map%map1_2d) DEALLOCATE (map%map2_2d) DEALLOCATE (map%map_nd) DEALLOCATE (map%dims_nd) END SUBROUTINE destroy_nd_to_2d_mapping PURE FUNCTION ndims_mapping(map) TYPE(nd_to_2d_mapping), INTENT(IN) :: map INTEGER :: ndims_mapping ndims_mapping = map%ndim_nd END FUNCTION PURE FUNCTION ndims_mapping_row(map) !! how many tensor dimensions are mapped to matrix row TYPE(nd_to_2d_mapping), INTENT(IN) :: map INTEGER :: ndims_mapping_row ndims_mapping_row = map%ndim1_2d END FUNCTION PURE FUNCTION ndims_mapping_column(map) !! how many tensor dimensions are mapped to matrix column TYPE(nd_to_2d_mapping), INTENT(IN) :: map INTEGER :: ndims_mapping_column ndims_mapping_column = map%ndim2_2d END FUNCTION PURE SUBROUTINE dbcsr_t_get_mapping_info(map, ndim_nd, ndim1_2d, ndim2_2d, dims_2d_i8, dims_2d, dims_nd, dims1_2d, dims2_2d, & map1_2d, map2_2d, map_nd, base, col_major) !! get mapping info TYPE(nd_to_2d_mapping), INTENT(IN) :: map !! index mapping data. INTEGER, INTENT(OUT), OPTIONAL :: ndim_nd, ndim1_2d, ndim2_2d !! number of dimensions !! number of dimensions that map to first 2d index !! number of dimensions that map to first 2d index INTEGER(KIND=int_8), DIMENSION(2), INTENT(OUT), OPTIONAL :: dims_2d_i8 INTEGER, DIMENSION(2), INTENT(OUT), OPTIONAL :: dims_2d !! 2d dimensions INTEGER, DIMENSION(ndims_mapping(map)), & INTENT(OUT), OPTIONAL :: dims_nd !! nd dimensions INTEGER, DIMENSION(ndims_mapping_row(map)), INTENT(OUT), & OPTIONAL :: dims1_2d !! dimensions that map to first 2d index INTEGER, DIMENSION(ndims_mapping_column(map)), INTENT(OUT), & OPTIONAL :: dims2_2d !! dimensions that map to second 2d index INTEGER, DIMENSION(ndims_mapping_row(map)), INTENT(OUT), & OPTIONAL :: map1_2d !! indices that map to first 2d index INTEGER, DIMENSION(ndims_mapping_column(map)), INTENT(OUT), & OPTIONAL :: map2_2d !! indices that map to second 2d index INTEGER, DIMENSION(ndims_mapping(map)), & INTENT(OUT), OPTIONAL :: map_nd !! inverse of [map1_2d, map2_2d] INTEGER, INTENT(OUT), OPTIONAL :: base !! base index LOGICAL, INTENT(OUT), OPTIONAL :: col_major !! is index in column major order IF (PRESENT(ndim_nd)) ndim_nd = map%ndim_nd IF (PRESENT(ndim1_2d)) ndim1_2d = map%ndim1_2d IF (PRESENT(ndim2_2d)) ndim2_2d = map%ndim2_2d IF (PRESENT(dims_2d_i8)) dims_2d_i8(:) = map%dims_2d(:) IF (PRESENT(dims_2d)) dims_2d(:) = INT(map%dims_2d(:)) IF (PRESENT(dims_nd)) THEN dims_nd(:) = map%dims_nd(:) END IF IF (PRESENT(dims1_2d)) THEN dims1_2d(:) = map%dims1_2d END IF IF (PRESENT(dims2_2d)) THEN dims2_2d(:) = map%dims2_2d END IF IF (PRESENT(map1_2d)) THEN map1_2d(:) = map%map1_2d END IF IF (PRESENT(map2_2d)) THEN map2_2d(:) = map%map2_2d END IF IF (PRESENT(map_nd)) THEN map_nd(:) = map%map_nd(:) END IF IF (PRESENT(base)) THEN base = map%base END IF IF (PRESENT(col_major)) THEN col_major = map%col_major END IF END SUBROUTINE dbcsr_t_get_mapping_info PURE FUNCTION combine_tensor_index(ind_in, dims) RESULT(ind_out) !! transform nd index to flat index INTEGER, DIMENSION(:), INTENT(IN) :: ind_in, dims !! nd index !! nd dimensions INTEGER(KIND=int_8) :: ind_out !! flat index INTEGER :: i_dim ind_out = ind_in(SIZE(dims)) DO i_dim = SIZE(dims) - 1, 1, -1 ind_out = (ind_out - 1)*dims(i_dim) + ind_in(i_dim) END DO END FUNCTION PURE FUNCTION combine_pgrid_index(ind_in, dims) RESULT(ind_out) !! transform nd index to flat index INTEGER, DIMENSION(:), INTENT(IN) :: ind_in, dims !! nd index !! nd dimensions INTEGER :: ind_out !! flat index INTEGER :: i_dim ind_out = ind_in(1) DO i_dim = 2, SIZE(dims) ind_out = ind_out*dims(i_dim) + ind_in(i_dim) END DO END FUNCTION PURE FUNCTION split_tensor_index(ind_in, dims) RESULT(ind_out) !! transform flat index to nd index INTEGER(KIND=int_8), INTENT(IN) :: ind_in !! flat index INTEGER, DIMENSION(:), INTENT(IN) :: dims !! nd dimensions INTEGER, DIMENSION(SIZE(dims)) :: ind_out !! nd index INTEGER(KIND=int_8) :: tmp INTEGER :: i_dim tmp = ind_in DO i_dim = 1, SIZE(dims) ind_out(i_dim) = INT(MOD(tmp - 1, INT(dims(i_dim), int_8)) + 1) tmp = (tmp - 1)/dims(i_dim) + 1 END DO END FUNCTION PURE FUNCTION split_pgrid_index(ind_in, dims) RESULT(ind_out) !! transform flat index to nd index INTEGER, INTENT(IN) :: ind_in !! flat index INTEGER, DIMENSION(:), INTENT(IN) :: dims !! nd dimensions INTEGER, DIMENSION(SIZE(dims)) :: ind_out !! nd index INTEGER :: tmp INTEGER :: i_dim tmp = ind_in DO i_dim = SIZE(dims), 1, -1 ind_out(i_dim) = MOD(tmp, dims(i_dim)) tmp = tmp/dims(i_dim) END DO END FUNCTION PURE FUNCTION get_2d_indices_tensor(map, ind_in) RESULT(ind_out) !! transform nd index to 2d index, using info from index mapping. TYPE(nd_to_2d_mapping), INTENT(IN) :: map !! index mapping INTEGER, DIMENSION(map%ndim_nd), INTENT(IN) :: ind_in !! nd index INTEGER(KIND=int_8), DIMENSION(2) :: ind_out !! 2d index INTEGER :: i INTEGER, DIMENSION(${maxrank}$) :: ind_tmp DO i = 1, map%ndim1_2d ind_tmp(i) = ind_in(map%map1_2d(i)) END DO ind_out(1) = combine_tensor_index(ind_tmp(:map%ndim1_2d), map%dims1_2d) DO i = 1, map%ndim2_2d ind_tmp(i) = ind_in(map%map2_2d(i)) END DO ind_out(2) = combine_tensor_index(ind_tmp(:map%ndim2_2d), map%dims2_2d) END FUNCTION PURE FUNCTION get_2d_indices_pgrid(map, ind_in) RESULT(ind_out) !! transform nd index to 2d index, using info from index mapping. TYPE(nd_to_2d_mapping), INTENT(IN) :: map !! index mapping INTEGER, DIMENSION(map%ndim_nd), INTENT(IN) :: ind_in !! nd index INTEGER, DIMENSION(2) :: ind_out !! 2d index INTEGER :: i INTEGER, DIMENSION(${maxrank}$) :: ind_tmp DO i = 1, map%ndim1_2d ind_tmp(i) = ind_in(map%map1_2d(i)) END DO ind_out(1) = combine_pgrid_index(ind_tmp(:map%ndim1_2d), map%dims1_2d) DO i = 1, map%ndim2_2d ind_tmp(i) = ind_in(map%map2_2d(i)) END DO ind_out(2) = combine_pgrid_index(ind_tmp(:map%ndim2_2d), map%dims2_2d) END FUNCTION PURE FUNCTION get_nd_indices_tensor(map, ind_in) RESULT(ind_out) !! transform 2d index to nd index, using info from index mapping. TYPE(nd_to_2d_mapping), INTENT(IN) :: map !! index mapping INTEGER(KIND=int_8), DIMENSION(2), INTENT(IN) :: ind_in !! 2d index INTEGER, DIMENSION(map%ndim_nd) :: ind_out !! nd index INTEGER, DIMENSION(${maxrank}$) :: ind_tmp INTEGER :: i ind_tmp(:map%ndim1_2d) = split_tensor_index(ind_in(1), map%dims1_2d) DO i = 1, map%ndim1_2d ind_out(map%map1_2d(i)) = ind_tmp(i) END DO ind_tmp(:map%ndim2_2d) = split_tensor_index(ind_in(2), map%dims2_2d) DO i = 1, map%ndim2_2d ind_out(map%map2_2d(i)) = ind_tmp(i) END DO END FUNCTION PURE FUNCTION get_nd_indices_pgrid(map, ind_in) RESULT(ind_out) !! transform 2d index to nd index, using info from index mapping. TYPE(nd_to_2d_mapping), INTENT(IN) :: map !! index mapping INTEGER, DIMENSION(2), INTENT(IN) :: ind_in !! 2d index INTEGER, DIMENSION(map%ndim_nd) :: ind_out !! nd index ind_out(map%map1_2d) = split_pgrid_index(ind_in(1), map%dims1_2d) ind_out(map%map2_2d) = split_pgrid_index(ind_in(2), map%dims2_2d) END FUNCTION PURE FUNCTION dbcsr_t_inverse_order(order) !! Invert order INTEGER, DIMENSION(:), INTENT(IN) :: order INTEGER, DIMENSION(SIZE(order)) :: dbcsr_t_inverse_order INTEGER :: i dbcsr_t_inverse_order(order) = (/(i, i=1, SIZE(order))/) END FUNCTION SUBROUTINE permute_index(map_in, map_out, order) !! reorder tensor index (no data) TYPE(nd_to_2d_mapping), INTENT(IN) :: map_in TYPE(nd_to_2d_mapping), INTENT(OUT) :: map_out INTEGER, DIMENSION(ndims_mapping(map_in)), & INTENT(IN) :: order INTEGER :: ndim_nd INTEGER, DIMENSION(ndims_mapping_row(map_in)) :: map1_2d, map1_2d_reorder INTEGER, DIMENSION(ndims_mapping_column(map_in)) :: map2_2d, map2_2d_reorder INTEGER, DIMENSION(ndims_mapping(map_in)) :: dims_nd, dims_reorder CALL dbcsr_t_get_mapping_info(map_in, ndim_nd, dims_nd=dims_nd, map1_2d=map1_2d, map2_2d=map2_2d) dims_reorder(order) = dims_nd map1_2d_reorder(:) = order(map1_2d) map2_2d_reorder(:) = order(map2_2d) CALL create_nd_to_2d_mapping(map_out, dims_reorder, map1_2d_reorder, map2_2d_reorder) END SUBROUTINE END MODULE dbcsr_tensor_index dbcsr-2.8.0/src/tensors/dbcsr_tensor_io.F000066400000000000000000000341261472627742600204160ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_io !! DBCSR tensor Input / Output #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_tensor_types, ONLY: & dbcsr_t_get_info, dbcsr_t_type, ndims_tensor, dbcsr_t_get_num_blocks, dbcsr_t_get_num_blocks_total, & blk_dims_tensor, dbcsr_t_get_stored_coordinates, dbcsr_t_get_nze, dbcsr_t_get_nze_total, & dbcsr_t_pgrid_type, dbcsr_t_nblks_total USE dbcsr_kinds, ONLY: default_string_length, int_8, real_8 USE dbcsr_mpiwrap, ONLY: mp_environ, mp_max, mp_comm_type USE dbcsr_tensor_block, ONLY: & dbcsr_t_iterator_type, dbcsr_t_iterator_next_block, dbcsr_t_iterator_start, & dbcsr_t_iterator_blocks_left, dbcsr_t_iterator_stop, dbcsr_t_get_block USE dbcsr_tas_io, ONLY: dbcsr_tas_write_split_info #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_types' PUBLIC :: & dbcsr_t_write_tensor_info, & dbcsr_t_write_tensor_dist, & dbcsr_t_write_blocks, & dbcsr_t_write_block, & dbcsr_t_write_block_indices, & dbcsr_t_write_split_info, & prep_output_unit CONTAINS SUBROUTINE dbcsr_t_write_tensor_info(tensor, unit_nr, full_info) !! Write tensor global info: block dimensions, full dimensions and process grid dimensions TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, INTENT(IN) :: unit_nr LOGICAL, OPTIONAL, INTENT(IN) :: full_info !! Whether to print distribution and block size vectors INTEGER, DIMENSION(ndims_tensor(tensor)) :: nblks_total, nfull_total, pdims, my_ploc, nblks_local, nfull_local #:for idim in range(1, maxdim+1) INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)) :: proc_dist_${idim}$ INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)) :: blk_size_${idim}$ INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)) :: blks_local_${idim}$ #:endfor CHARACTER(len=default_string_length) :: name INTEGER :: idim INTEGER :: iblk INTEGER :: unit_nr_prv unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv == 0) RETURN CALL dbcsr_t_get_info(tensor, nblks_total, nfull_total, nblks_local, nfull_local, pdims, my_ploc, & ${varlist("blks_local")}$, ${varlist("proc_dist")}$, ${varlist("blk_size")}$, & name=name) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "GLOBAL INFO OF "//TRIM(name) WRITE (unit_nr_prv, "(T4,A,1X)", advance="no") "block dimensions:" DO idim = 1, ndims_tensor(tensor) WRITE (unit_nr_prv, "(I6)", advance="no") nblks_total(idim) END DO WRITE (unit_nr_prv, "(/T4,A,1X)", advance="no") "full dimensions:" DO idim = 1, ndims_tensor(tensor) WRITE (unit_nr_prv, "(I8)", advance="no") nfull_total(idim) END DO WRITE (unit_nr_prv, "(/T4,A,1X)", advance="no") "process grid dimensions:" DO idim = 1, ndims_tensor(tensor) WRITE (unit_nr_prv, "(I6)", advance="no") pdims(idim) END DO WRITE (unit_nr_prv, *) IF (PRESENT(full_info)) THEN IF (full_info) THEN WRITE (unit_nr_prv, '(T4,A)', advance='no') "Block sizes:" #:for dim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${dim}$) THEN WRITE (unit_nr_prv, '(/T8,A,1X,I1,A,1X)', advance='no') 'Dim', ${dim}$, ':' DO iblk = 1, SIZE(blk_size_${dim}$) WRITE (unit_nr_prv, '(I2,1X)', advance='no') blk_size_${dim}$ (iblk) END DO END IF #:endfor WRITE (unit_nr_prv, '(/T4,A)', advance='no') "Block distribution:" #:for dim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${dim}$) THEN WRITE (unit_nr_prv, '(/T8,A,1X,I1,A,1X)', advance='no') 'Dim', ${dim}$, ':' DO iblk = 1, SIZE(proc_dist_${dim}$) WRITE (unit_nr_prv, '(I3,1X)', advance='no') proc_dist_${dim}$ (iblk) END DO END IF #:endfor END IF WRITE (unit_nr_prv, *) END IF END IF END SUBROUTINE SUBROUTINE dbcsr_t_write_tensor_dist(tensor, unit_nr) !! Write info on tensor distribution & load balance TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, INTENT(IN) :: unit_nr INTEGER :: nproc, myproc, nblock_max, nelement_max INTEGER(KIND=int_8) :: nblock_sum, nelement_sum, nblock_tot INTEGER :: nblock, nelement, unit_nr_prv TYPE(mp_comm_type) :: mp_comm INTEGER, DIMENSION(2) :: tmp INTEGER, DIMENSION(ndims_tensor(tensor)) :: bdims REAL(KIND=real_8) :: occupation mp_comm = tensor%pgrid%mp_comm_2d unit_nr_prv = prep_output_unit(unit_nr) IF (unit_nr_prv == 0) RETURN CALL mp_environ(nproc, myproc, mp_comm) nblock = dbcsr_t_get_num_blocks(tensor) nelement = dbcsr_t_get_nze(tensor) nblock_sum = dbcsr_t_get_num_blocks_total(tensor) nelement_sum = dbcsr_t_get_nze_total(tensor) tmp = (/nblock, nelement/) CALL mp_max(tmp, mp_comm) nblock_max = tmp(1); nelement_max = tmp(2) CALL blk_dims_tensor(tensor, bdims) nblock_tot = PRODUCT(INT(bdims, KIND=int_8)) occupation = -1.0_real_8 IF (nblock_tot .NE. 0) occupation = 100.0_real_8*REAL(nblock_sum, real_8)/REAL(nblock_tot, real_8) IF (unit_nr_prv > 0) THEN WRITE (unit_nr_prv, "(T2,A)") & "DISTRIBUTION OF "//TRIM(tensor%name) WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Number of non-zero blocks:", nblock_sum WRITE (unit_nr_prv, "(T15,A,T75,F6.2)") "Percentage of non-zero blocks:", occupation WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of blocks per CPU:", (nblock_sum + nproc - 1)/nproc WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of blocks per CPU:", nblock_max WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Average number of matrix elements per CPU:", (nelement_sum + nproc - 1)/nproc WRITE (unit_nr_prv, "(T15,A,T68,I13)") "Maximum number of matrix elements per CPU:", nelement_max END IF END SUBROUTINE SUBROUTINE dbcsr_t_write_blocks(tensor, io_unit_master, io_unit_all, write_int) !! Write all tensor blocks TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, INTENT(IN) :: io_unit_master, io_unit_all !! for global output !! for local output LOGICAL, INTENT(IN), OPTIONAL :: write_int !! convert to integers (useful for testing with integer tensors) INTEGER :: blk INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_index, blk_size #:for ndim in ndims REAL(KIND=real_8), ALLOCATABLE, & DIMENSION(${shape_colon(ndim)}$) :: blk_values_${ndim}$ #:endfor TYPE(dbcsr_t_iterator_type) :: iterator INTEGER :: proc, mynode, numnodes LOGICAL :: found IF (io_unit_master > 0) THEN WRITE (io_unit_master, '(T7,A)') "(block index) @ process: (array index) value" END IF CALL dbcsr_t_iterator_start(iterator, tensor) DO WHILE (dbcsr_t_iterator_blocks_left(iterator)) CALL dbcsr_t_iterator_next_block(iterator, blk_index, blk, blk_size=blk_size) CALL dbcsr_t_get_stored_coordinates(tensor, blk_index, proc) CALL mp_environ(numnodes, mynode, tensor%pgrid%mp_comm_2d) DBCSR_ASSERT(proc .EQ. mynode) #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL dbcsr_t_get_block(tensor, blk_index, blk_values_${ndim}$, found) DBCSR_ASSERT(found) CALL dbcsr_t_write_block(tensor%name, blk_size, blk_index, proc, io_unit_all, & blk_values_${ndim}$=blk_values_${ndim}$, write_int=write_int) DEALLOCATE (blk_values_${ndim}$) END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iterator) END SUBROUTINE SUBROUTINE dbcsr_t_write_block(name, blk_size, blk_index, proc, unit_nr, & ${varlist("blk_values",nmin=2)}$, write_int) !! Write a tensor block CHARACTER(LEN=*), INTENT(IN) :: name !! tensor name INTEGER, DIMENSION(:), INTENT(IN) :: blk_size !! block size INTEGER, DIMENSION(:), INTENT(IN) :: blk_index !! block index #:for ndim in ndims REAL(KIND=real_8), & DIMENSION(${arrlist("blk_size", nmax=ndim)}$), & INTENT(IN), OPTIONAL :: blk_values_${ndim}$ !! block values for 2 dimensions #:endfor LOGICAL, INTENT(IN), OPTIONAL :: write_int !! write_int convert values to integers LOGICAL :: write_int_prv INTEGER, INTENT(IN) :: unit_nr !! unit number INTEGER, INTENT(IN) :: proc !! which process am I INTEGER :: ${varlist("i")}$ INTEGER :: ndim IF (PRESENT(write_int)) THEN write_int_prv = write_int ELSE write_int_prv = .FALSE. END IF ndim = SIZE(blk_size) IF (unit_nr > 0) THEN #:for ndim in ndims IF (ndim == ${ndim}$) THEN #:for idim in range(ndim,0,-1) DO i_${idim}$ = 1, blk_size(${idim}$) #:endfor IF (write_int_prv) THEN WRITE (unit_nr, '(T7,A,T16,A,${ndim}$I3,1X,A,1X,I3,A,1X,A,${ndim}$I3,1X,A,1X,I20)') & TRIM(name), "(", blk_index, ") @", proc, ':', & "(", ${varlist("i", nmax=ndim)}$, ")", & INT(blk_values_${ndim}$ (${varlist("i", nmax=ndim)}$), KIND=int_8) ELSE WRITE (unit_nr, '(T7,A,T16,A,${ndim}$I3,1X,A,1X,I3,A,1X,A,${ndim}$I3,1X,A,1X,F10.5)') & TRIM(name), "(", blk_index, ") @", proc, ':', & "(", ${varlist("i", nmax=ndim)}$, ")", & blk_values_${ndim}$ (${varlist("i", nmax=ndim)}$) END IF #:for idim in range(ndim,0,-1) END DO #:endfor END IF #:endfor END IF END SUBROUTINE SUBROUTINE dbcsr_t_write_block_indices(tensor, io_unit_master, io_unit_all) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER, INTENT(IN) :: io_unit_master, io_unit_all TYPE(dbcsr_t_iterator_type) :: iterator INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_index, blk_size INTEGER :: blk, mynode, numnodes, proc IF (io_unit_master > 0) THEN WRITE (io_unit_master, '(T7,A)') "(block index) @ process: size" END IF CALL dbcsr_t_iterator_start(iterator, tensor) DO WHILE (dbcsr_t_iterator_blocks_left(iterator)) CALL dbcsr_t_iterator_next_block(iterator, blk_index, blk, blk_size=blk_size) CALL dbcsr_t_get_stored_coordinates(tensor, blk_index, proc) CALL mp_environ(numnodes, mynode, tensor%pgrid%mp_comm_2d) DBCSR_ASSERT(proc .EQ. mynode) #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN WRITE (io_unit_all, '(T7,A,T16,A,${ndim}$I3,1X,A,1X,I3,A2,${ndim}$I3)') & TRIM(tensor%name), "blk index (", blk_index, ") @", proc, ":", blk_size END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iterator) END SUBROUTINE SUBROUTINE dbcsr_t_write_split_info(pgrid, unit_nr) TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid INTEGER, INTENT(IN) :: unit_nr IF (ALLOCATED(pgrid%tas_split_info)) THEN CALL dbcsr_tas_write_split_info(pgrid%tas_split_info, unit_nr) END IF END SUBROUTINE FUNCTION prep_output_unit(unit_nr) RESULT(unit_nr_out) INTEGER, INTENT(IN), OPTIONAL :: unit_nr INTEGER :: unit_nr_out IF (PRESENT(unit_nr)) THEN unit_nr_out = unit_nr ELSE unit_nr_out = 0 END IF END FUNCTION END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor_reshape.F000066400000000000000000000433721472627742600214410ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_reshape !! Routines to reshape / redistribute tensors #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_tas_base, ONLY: dbcsr_tas_copy, dbcsr_tas_get_info, dbcsr_tas_info USE dbcsr_tensor_block, ONLY: & block_nd, create_block, destroy_block, dbcsr_t_iterator_type, dbcsr_t_iterator_next_block, & dbcsr_t_iterator_blocks_left, dbcsr_t_iterator_start, dbcsr_t_iterator_stop, dbcsr_t_get_block, & dbcsr_t_reserve_blocks, dbcsr_t_put_block USE dbcsr_tensor_types, ONLY: dbcsr_t_blk_sizes, & dbcsr_t_create, & dbcsr_t_get_data_type, & dbcsr_t_type, & ndims_tensor, & dbcsr_t_get_stored_coordinates, & dbcsr_t_clear USE dbcsr_kinds, ONLY: default_string_length USE dbcsr_kinds, ONLY: ${uselist(dtype_float_prec)}$ USE dbcsr_api, ONLY: ${uselist(dtype_float_param)}$ USE dbcsr_mpiwrap, ONLY: mp_alltoall, & mp_environ, & mp_irecv, & mp_isend, & mp_waitall, mp_comm_type, mp_request_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_reshape' PUBLIC :: & dbcsr_t_reshape TYPE block_buffer_type INTEGER :: ndim = -1 INTEGER :: nblock = -1 INTEGER, DIMENSION(:, :), ALLOCATABLE :: indx #:for dparam, dtype, dsuffix in dtype_float_list ${dtype}$, DIMENSION(:), ALLOCATABLE :: msg_${dsuffix}$ #:endfor INTEGER :: data_type = -1 INTEGER :: endpos = -1 END TYPE INTERFACE block_buffer_add_block #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE block_buffer_add_block_${dsuffix}$ #:endfor END INTERFACE CONTAINS SUBROUTINE dbcsr_t_reshape(tensor_in, tensor_out, summation, move_data) !! copy data (involves reshape) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in, tensor_out LOGICAL, INTENT(IN), OPTIONAL :: summation !! tensor_out = tensor_out + tensor_in move_data memory optimization: transfer data from tensor_in to tensor_out s.t. !! tensor_in is empty on return LOGICAL, INTENT(IN), OPTIONAL :: move_data INTEGER :: blk, iproc, mynode, ndata, & numnodes, bcount, nblk INTEGER, ALLOCATABLE, DIMENSION(:) :: num_blocks_recv, num_blocks_send, & num_entries_recv, num_entries_send, & num_rec, num_send INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_recv, blks_to_allocate TYPE(dbcsr_t_iterator_type) :: iter TYPE(block_nd) :: blk_data TYPE(block_buffer_type), ALLOCATABLE, DIMENSION(:) :: buffer_recv, buffer_send INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: blk_size, ind_nd, index LOGICAL :: found, summation_prv, move_prv TYPE(mp_comm_type) :: mp_comm TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:, :) :: req_array IF (PRESENT(summation)) THEN summation_prv = summation ELSE summation_prv = .FALSE. END IF IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF DBCSR_ASSERT(tensor_out%valid) IF (.NOT. summation_prv) CALL dbcsr_t_clear(tensor_out) mp_comm = tensor_in%pgrid%mp_comm_2d CALL mp_environ(numnodes, mynode, mp_comm) ALLOCATE (buffer_send(0:numnodes - 1)) ALLOCATE (buffer_recv(0:numnodes - 1)) ALLOCATE (num_blocks_recv(0:numnodes - 1)) ALLOCATE (num_blocks_send(0:numnodes - 1)) ALLOCATE (num_entries_recv(0:numnodes - 1)) ALLOCATE (num_entries_send(0:numnodes - 1)) ALLOCATE (num_rec(0:2*numnodes - 1)) ALLOCATE (num_send(0:2*numnodes - 1)) num_send(:) = 0 ALLOCATE (req_array(1:numnodes, 4)) CALL dbcsr_t_iterator_start(iter, tensor_in) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_nd, blk, blk_size=blk_size) CALL dbcsr_t_get_stored_coordinates(tensor_out, ind_nd, iproc) num_send(2*iproc) = num_send(2*iproc) + PRODUCT(blk_size) num_send(2*iproc + 1) = num_send(2*iproc + 1) + 1 END DO CALL dbcsr_t_iterator_stop(iter) CALL mp_alltoall(num_send, num_rec, 2, mp_comm) DO iproc = 0, numnodes - 1 num_entries_recv(iproc) = num_rec(2*iproc) num_blocks_recv(iproc) = num_rec(2*iproc + 1) num_entries_send(iproc) = num_send(2*iproc) num_blocks_send(iproc) = num_send(2*iproc + 1) CALL block_buffer_create(buffer_send(iproc), num_blocks_send(iproc), num_entries_send(iproc), & dbcsr_t_get_data_type(tensor_in), ndims_tensor(tensor_in)) CALL block_buffer_create(buffer_recv(iproc), num_blocks_recv(iproc), num_entries_recv(iproc), & dbcsr_t_get_data_type(tensor_in), ndims_tensor(tensor_in)) END DO CALL dbcsr_t_iterator_start(iter, tensor_in) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_nd, blk, blk_size=blk_size) CALL dbcsr_t_get_block(tensor_in, ind_nd, blk_data, found) DBCSR_ASSERT(found) CALL dbcsr_t_get_stored_coordinates(tensor_out, ind_nd, iproc) CALL block_buffer_add_anyd_block(buffer_send(iproc), ind_nd, blk_data) CALL destroy_block(blk_data) END DO CALL dbcsr_t_iterator_stop(iter) IF (move_prv) CALL dbcsr_t_clear(tensor_in) CALL dbcsr_t_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) DO iproc = 0, numnodes - 1 CALL block_buffer_destroy(buffer_send(iproc)) END DO nblk = SUM(num_blocks_recv) ALLOCATE (blks_to_allocate(nblk, ndims_tensor(tensor_in))) bcount = 0 DO iproc = 0, numnodes - 1 CALL block_buffer_get_index(buffer_recv(iproc), index_recv) blks_to_allocate(bcount + 1:bcount + SIZE(index_recv, 1), :) = index_recv(:, :) bcount = bcount + SIZE(index_recv, 1) DEALLOCATE (index_recv) END DO CALL dbcsr_t_reserve_blocks(tensor_out, blks_to_allocate) DEALLOCATE (blks_to_allocate) DO iproc = 0, numnodes - 1 DO WHILE (block_buffer_blocks_left(buffer_recv(iproc))) CALL block_buffer_get_next_anyd_block(buffer_recv(iproc), ndata, index) CALL dbcsr_t_blk_sizes(tensor_in, index, blk_size) ! create block CALL create_block(blk_data, blk_size, dbcsr_t_get_data_type(tensor_in)) ! get actual block data CALL block_buffer_get_next_anyd_block(buffer_recv(iproc), ndata, index, blk_data) CALL dbcsr_t_put_block(tensor_out, index, blk_data, summation=summation) CALL destroy_block(blk_data) END DO CALL block_buffer_destroy(buffer_recv(iproc)) END DO END SUBROUTINE SUBROUTINE block_buffer_create(buffer, nblock, ndata, data_type, ndim) !! Create block buffer for MPI communication. TYPE(block_buffer_type), INTENT(OUT) :: buffer !! block buffer INTEGER, INTENT(IN) :: nblock, ndata, data_type, ndim !! number of blocks !! total number of block entries !! number of dimensions buffer%nblock = nblock buffer%data_type = data_type buffer%endpos = 0 buffer%ndim = ndim SELECT CASE (data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) ALLOCATE (buffer%msg_${dsuffix}$ (ndata)) #:endfor END SELECT ALLOCATE (buffer%indx(nblock, ndim + 1)) END SUBROUTINE block_buffer_create SUBROUTINE block_buffer_destroy(buffer) TYPE(block_buffer_type), INTENT(INOUT) :: buffer SELECT CASE (buffer%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) DEALLOCATE (buffer%msg_${dsuffix}$) #:endfor END SELECT DEALLOCATE (buffer%indx) buffer%nblock = -1 buffer%data_type = -1 buffer%ndim = -1 buffer%endpos = -1 END SUBROUTINE block_buffer_destroy PURE FUNCTION ndims_buffer(buffer) TYPE(block_buffer_type), INTENT(IN) :: buffer INTEGER :: ndims_buffer ndims_buffer = buffer%ndim END FUNCTION SUBROUTINE block_buffer_add_anyd_block(buffer, index, block) !! insert a block into block buffer (at current iterator position) TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, DIMENSION(ndims_buffer(buffer)), & INTENT(IN) :: index !! index of block TYPE(block_nd), INTENT(IN) :: block !! block SELECT CASE (block%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL block_buffer_add_block_${dsuffix}$ (buffer, SIZE(block%${dsuffix}$%blk), index, block%${dsuffix}$%blk) #:endfor END SELECT END SUBROUTINE SUBROUTINE block_buffer_get_next_anyd_block(buffer, ndata, index, block, advance_iter) !! get next block from buffer. Iterator is advanced only if block is retrieved or advance_iter. TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, INTENT(OUT) :: ndata INTEGER, DIMENSION(ndims_buffer(buffer)), & INTENT(OUT) :: index TYPE(block_nd), INTENT(INOUT), OPTIONAL :: block LOGICAL, INTENT(IN), OPTIONAL :: advance_iter SELECT CASE (buffer%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) IF (PRESENT(block)) THEN CALL block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, block%${dsuffix}$%blk, advance_iter=advance_iter) ELSE CALL block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, advance_iter=advance_iter) END IF #:endfor END SELECT END SUBROUTINE SUBROUTINE block_buffer_get_index(buffer, index) !! Get all indices from buffer TYPE(block_buffer_type), INTENT(IN) :: buffer INTEGER, INTENT(OUT), DIMENSION(:, :), ALLOCATABLE :: index INTEGER, DIMENSION(2) :: indx_shape indx_shape = SHAPE(buffer%indx) - [0, 1] CALL allocate_any(index, source=buffer%indx(1:indx_shape(1), 1:indx_shape(2))) END SUBROUTINE PURE FUNCTION block_buffer_blocks_left(buffer) !! how many blocks left in iterator TYPE(block_buffer_type), INTENT(IN) :: buffer LOGICAL :: block_buffer_blocks_left block_buffer_blocks_left = buffer%endpos .LT. buffer%nblock END FUNCTION SUBROUTINE dbcsr_t_communicate_buffer(mp_comm, buffer_recv, buffer_send, req_array) !! communicate buffer TYPE(mp_comm_type), INTENT(IN) :: mp_comm TYPE(block_buffer_type), DIMENSION(0:), INTENT(INOUT) :: buffer_recv, buffer_send TYPE(mp_request_type), DIMENSION(:, :), INTENT(OUT) :: req_array INTEGER :: iproc, mynode, numnodes, rec_counter, & send_counter INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_communicate_buffer' CALL timeset(routineN, handle) CALL mp_environ(numnodes, mynode, mp_comm) IF (numnodes > 1) THEN send_counter = 0 rec_counter = 0 DO iproc = 0, numnodes - 1 IF (buffer_recv(iproc)%nblock > 0) THEN rec_counter = rec_counter + 1 CALL mp_irecv(buffer_recv(iproc)%indx, iproc, mp_comm, req_array(rec_counter, 3), tag=4) SELECT CASE (buffer_recv(iproc)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL mp_irecv(buffer_recv(iproc)%msg_${dsuffix}$, iproc, mp_comm, req_array(rec_counter, 4), tag=7) #:endfor END SELECT END IF END DO DO iproc = 0, numnodes - 1 IF (buffer_send(iproc)%nblock > 0) THEN send_counter = send_counter + 1 CALL mp_isend(buffer_send(iproc)%indx, iproc, mp_comm, req_array(send_counter, 1), tag=4) SELECT CASE (buffer_recv(iproc)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) CALL mp_isend(buffer_send(iproc)%msg_${dsuffix}$, iproc, mp_comm, req_array(send_counter, 2), tag=7) #:endfor END SELECT END IF END DO IF (send_counter > 0) THEN CALL mp_waitall(req_array(1:send_counter, 1:2)) END IF IF (rec_counter > 0) THEN CALL mp_waitall(req_array(1:rec_counter, 3:4)) END IF ELSE IF (buffer_recv(0)%nblock > 0) THEN buffer_recv(0)%indx(:, :) = buffer_send(0)%indx(:, :) SELECT CASE (buffer_recv(0)%data_type) #:for dparam, dtype, dsuffix in dtype_float_list CASE (${dparam}$) buffer_recv(0)%msg_${dsuffix}$ (:) = buffer_send(0)%msg_${dsuffix}$ (:) #:endfor END SELECT END IF END IF CALL timestop(handle) END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE block_buffer_add_block_${dsuffix}$ (buffer, ndata, index, block) !! add block to buffer. TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, INTENT(IN) :: ndata ${dtype}$, DIMENSION(ndata), INTENT(IN) :: block INTEGER, DIMENSION(ndims_buffer(buffer)), INTENT(IN) :: index INTEGER :: p, ndims, p_data DBCSR_ASSERT(buffer%data_type .EQ. ${dparam}$) ndims = ndims_buffer(buffer) p = buffer%endpos IF (p .EQ. 0) THEN p_data = 0 ELSE p_data = buffer%indx(p, ndims + 1) END IF buffer%msg_${dsuffix}$ (p_data + 1:p_data + ndata) = block(:) buffer%indx(p + 1, 1:ndims) = index(:) IF (p > 0) THEN buffer%indx(p + 1, ndims + 1) = buffer%indx(p, ndims + 1) + ndata ELSE buffer%indx(p + 1, ndims + 1) = ndata END IF buffer%endpos = buffer%endpos + 1 END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE block_buffer_get_next_block_${dsuffix}$ (buffer, ndata, index, block, advance_iter) !! get next block from buffer. Iterator is advanced only if block is retrieved or advance_iter. TYPE(block_buffer_type), INTENT(INOUT) :: buffer INTEGER, INTENT(OUT) :: ndata ${dtype}$, DIMENSION(:), ALLOCATABLE, OPTIONAL, INTENT(OUT) :: block INTEGER, DIMENSION(ndims_buffer(buffer)), INTENT(OUT) :: index INTEGER :: p, ndims, p_data LOGICAL, INTENT(IN), OPTIONAL :: advance_iter LOGICAL :: do_advance do_advance = .FALSE. IF (PRESENT(advance_iter)) THEN do_advance = advance_iter ELSE IF (PRESENT(block)) THEN do_advance = .TRUE. END IF DBCSR_ASSERT(buffer%data_type .EQ. ${dparam}$) ndims = ndims_buffer(buffer) p = buffer%endpos IF (p .EQ. 0) THEN p_data = 0 ELSE p_data = buffer%indx(p, ndims + 1) END IF IF (p > 0) THEN ndata = buffer%indx(p + 1, ndims + 1) - buffer%indx(p, ndims + 1) ELSE ndata = buffer%indx(p + 1, ndims + 1) END IF index(:) = buffer%indx(p + 1, 1:ndims) IF (PRESENT(block)) THEN CALL allocate_any(block, source=buffer%msg_${dsuffix}$ (p_data + 1:p_data + ndata)) END IF IF (do_advance) buffer%endpos = buffer%endpos + 1 END SUBROUTINE #:endfor END MODULE dbcsr_tensor_reshape dbcsr-2.8.0/src/tensors/dbcsr_tensor_split.F000066400000000000000000001144271472627742600211450ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_split !! Routines to split blocks and to convert between tensors with different block sizes. #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_array_list_methods, ONLY: get_ith_array USE dbcsr_tensor_block, ONLY: dbcsr_t_iterator_type, & dbcsr_t_get_block, & dbcsr_t_put_block, & dbcsr_t_iterator_start, & dbcsr_t_iterator_blocks_left, & dbcsr_t_iterator_stop, & dbcsr_t_iterator_next_block, & dbcsr_t_reserve_blocks, & dbcsr_t_reserved_block_indices USE dbcsr_tensor_index, ONLY: dbcsr_t_get_mapping_info, & dbcsr_t_inverse_order USE dbcsr_tensor_types, ONLY: dbcsr_t_create, & dbcsr_t_get_data_type, & dbcsr_t_type, & ndims_tensor, & dbcsr_t_distribution_type, & dbcsr_t_distribution, & dbcsr_t_distribution_destroy, & dbcsr_t_distribution_new_expert, & dbcsr_t_clear, & dbcsr_t_finalize, & dbcsr_t_get_num_blocks, & dbcsr_t_blk_offsets, & dbcsr_t_blk_sizes, & ndims_matrix_row, & ndims_matrix_column, & dbcsr_t_filter, & dbcsr_t_copy_contraction_storage USE dbcsr_api, ONLY: ${uselist(dtype_float_param)}$ USE dbcsr_kinds, ONLY: ${uselist(dtype_float_prec)}$, dp #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_split' PUBLIC :: & dbcsr_t_make_compatible_blocks, & dbcsr_t_split_blocks, & dbcsr_t_split_blocks_generic, & dbcsr_t_split_copyback, & dbcsr_t_crop CONTAINS SUBROUTINE dbcsr_t_split_blocks_generic(tensor_in, tensor_out, ${varlist("blk_size")}$, nodata) !! Split tensor blocks into smaller blocks TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in !! Input tensor TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out !! Output tensor (splitted blocks) INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_size")}$ !! block sizes for each of the tensor dimensions LOGICAL, INTENT(IN), OPTIONAL :: nodata !! don't copy data from tensor_in to tensor_out TYPE(dbcsr_t_distribution_type) :: dist_old, dist_split TYPE(dbcsr_t_iterator_type) :: iter INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("nd_dist_split")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("nd_blk_size_split")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("index_split_offset")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("inblock_offset")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("blk_nsplit")}$ INTEGER :: ${varlist("split_blk")}$ INTEGER :: idim, i, isplit_sum, blk, nsplit, handle, splitsum, bcount INTEGER, DIMENSION(:, :), ALLOCATABLE :: blks_to_allocate INTEGER, DIMENSION(:), ALLOCATABLE :: dist_d, blk_size_d, blk_size_split_d, dist_split_d INTEGER, DIMENSION(ndims_matrix_row(tensor_in)) :: map1_2d INTEGER, DIMENSION(ndims_matrix_column(tensor_in)) :: map2_2d INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: blk_index, blk_size, blk_offset, & blk_shape INTEGER, DIMENSION(${maxdim}$) :: bi_split, inblock_offset LOGICAL :: found #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims ${dtype}$, DIMENSION(${shape_colon(n=ndim)}$), ALLOCATABLE :: block_${dsuffix}$_${ndim}$d #:endfor #:endfor CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_split_blocks_generic' CALL timeset(routineN, handle) dist_old = dbcsr_t_distribution(tensor_in) DO idim = 1, ndims_tensor(tensor_in) CALL get_ith_array(dist_old%nd_dist, idim, dist_d) CALL get_ith_array(tensor_in%blk_sizes, idim, blk_size_d) #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN ! split block index offset for each normal block index ALLOCATE (index_split_offset_${idim}$ (SIZE(dist_d))) ! how many split blocks for each normal block index ALLOCATE (blk_nsplit_${idim}$ (SIZE(dist_d))) ! data offset of split blocks w.r.t. corresponding normal block ALLOCATE (inblock_offset_${idim}$ (SIZE(blk_size_${idim}$))) CALL allocate_any(blk_size_split_d, source=blk_size_${idim}$) END IF #:endfor ! distribution vector for split blocks ALLOCATE (dist_split_d(SIZE(blk_size_split_d))) isplit_sum = 0 ! counting splits DO i = 1, SIZE(blk_size_d) nsplit = 0 ! number of splits for current normal block splitsum = 0 ! summing split block sizes for current normal block DO WHILE (splitsum < blk_size_d(i)) nsplit = nsplit + 1 isplit_sum = isplit_sum + 1 #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) inblock_offset_${idim}$ (isplit_sum) = splitsum #:endfor dist_split_d(isplit_sum) = dist_d(i) splitsum = splitsum + blk_size_split_d(isplit_sum) END DO DBCSR_ASSERT(splitsum == blk_size_d(i)) #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN blk_nsplit_${idim}$ (i) = nsplit index_split_offset_${idim}$ (i) = isplit_sum - nsplit END IF #:endfor END DO #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN CALL allocate_any(nd_dist_split_${idim}$, source=dist_split_d) CALL allocate_any(nd_blk_size_split_${idim}$, source=blk_size_split_d) END IF #:endfor DEALLOCATE (dist_split_d) DEALLOCATE (blk_size_split_d) END DO CALL dbcsr_t_get_mapping_info(tensor_in%nd_index_blk, map1_2d=map1_2d, map2_2d=map2_2d) #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL dbcsr_t_distribution_new_expert(dist_split, tensor_in%pgrid, map1_2d, map2_2d, & ${varlist("nd_dist_split", nmax=ndim)}$) CALL dbcsr_t_create(tensor_out, tensor_in%name, dist_split, map1_2d, map2_2d, & dbcsr_t_get_data_type(tensor_in), ${varlist("nd_blk_size_split", nmax=ndim)}$) END IF #:endfor CALL dbcsr_t_distribution_destroy(dist_split) IF (PRESENT(nodata)) THEN IF (nodata) THEN CALL timestop(handle) RETURN END IF END IF CALL dbcsr_t_iterator_start(iter, tensor_in) bcount = 0 DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size) #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN #:for idim in range(1,ndim+1) DO split_blk_${idim}$ = 1, blk_nsplit_${idim}$ (blk_index(${idim}$)) #:endfor bcount = bcount + 1 #:for idim in range(1,ndim+1) END DO #:endfor END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iter) ALLOCATE (blks_to_allocate(bcount, ndims_tensor(tensor_in))) CALL dbcsr_t_iterator_start(iter, tensor_in) bcount = 0 DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size, blk_offset=blk_offset) #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN #:for idim in range(1,ndim+1) DO split_blk_${idim}$ = 1, blk_nsplit_${idim}$ (blk_index(${idim}$)) bi_split(${idim}$) = index_split_offset_${idim}$ (blk_index(${idim}$)) + split_blk_${idim}$ #:endfor bcount = bcount + 1 blks_to_allocate(bcount, :) = bi_split(1:ndims_tensor(tensor_in)) #:for idim in range(1,ndim+1) END DO #:endfor END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_t_reserve_blocks(tensor_out, blks_to_allocate) CALL dbcsr_t_iterator_start(iter, tensor_in) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size, blk_offset=blk_offset) #:for dparam, dtype, dsuffix in dtype_float_list IF (dbcsr_t_get_data_type(tensor_in) == ${dparam}$) THEN #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL dbcsr_t_get_block(tensor_in, blk_index, block_${dsuffix}$_${ndim}$d, found) DBCSR_ASSERT(found) END IF #:endfor END IF #:endfor #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN #:for idim in range(1,ndim+1) DO split_blk_${idim}$ = 1, blk_nsplit_${idim}$ (blk_index(${idim}$)) ! split block index bi_split(${idim}$) = index_split_offset_${idim}$ (blk_index(${idim}$)) + split_blk_${idim}$ blk_shape(${idim}$) = blk_size_${idim}$ (bi_split(${idim}$)) #:endfor #:for dparam, dtype, dsuffix in dtype_float_list IF (dbcsr_t_get_data_type(tensor_in) == ${dparam}$) THEN #:for idim in range(1,ndim+1) inblock_offset(${idim}$) = inblock_offset_${idim}$ (bi_split(${idim}$)) #:endfor CALL dbcsr_t_put_block(tensor_out, bi_split(1:${ndim}$), & blk_shape, & block_${dsuffix}$_${ndim}$d( & ${", ".join(["inblock_offset("+str(idim)+") + 1:inblock_offset("+str(idim)+") + blk_shape("+str(idim)+")" for idim in range(1, ndim+1)])}$)) END IF #:endfor #:for idim in range(1,ndim+1) END DO #:endfor #:for dparam, dtype, dsuffix in dtype_float_list IF (dbcsr_t_get_data_type(tensor_in) == ${dparam}$) THEN DEALLOCATE (block_${dsuffix}$_${ndim}$d) END IF #:endfor END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_t_finalize(tensor_out) ! remove blocks that are exactly 0, these can occur if a cropping operation was performed before splitting CALL dbcsr_t_filter(tensor_out, TINY(0.0_dp)) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_split_blocks(tensor_in, tensor_out, block_sizes, nodata) !! Split tensor blocks into smaller blocks of maximum size PRODUCT(block_sizes). TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in !! Input tensor TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out !! Output tensor (split blocks) INTEGER, DIMENSION(ndims_tensor(tensor_in)), & INTENT(IN) :: block_sizes !! block sizes for each of the tensor dimensions LOGICAL, INTENT(IN), OPTIONAL :: nodata !! don't copy data from tensor_in to tensor_out INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("nd_blk_size_split")}$ INTEGER :: idim, i, isplit_sum, blk_remainder, nsplit, isplit INTEGER, DIMENSION(:), ALLOCATABLE :: blk_size_d, blk_size_split_d DO idim = 1, ndims_tensor(tensor_in) CALL get_ith_array(tensor_in%blk_sizes, idim, blk_size_d) isplit_sum = 0 DO i = 1, SIZE(blk_size_d) nsplit = (blk_size_d(i) + block_sizes(idim) - 1)/block_sizes(idim) isplit_sum = isplit_sum + nsplit END DO ALLOCATE (blk_size_split_d(isplit_sum)) isplit_sum = 0 DO i = 1, SIZE(blk_size_d) nsplit = (blk_size_d(i) + block_sizes(idim) - 1)/block_sizes(idim) blk_remainder = blk_size_d(i) DO isplit = 1, nsplit isplit_sum = isplit_sum + 1 blk_size_split_d(isplit_sum) = MIN(block_sizes(idim), blk_remainder) blk_remainder = blk_remainder - block_sizes(idim) END DO END DO #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN CALL allocate_any(nd_blk_size_split_${idim}$, source=blk_size_split_d) END IF #:endfor DEALLOCATE (blk_size_split_d) END DO #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) CALL dbcsr_t_split_blocks_generic(tensor_in, tensor_out, & ${varlist("nd_blk_size_split", nmax=ndim)}$, & nodata=nodata) #:endfor END SUBROUTINE SUBROUTINE dbcsr_t_split_copyback(tensor_split_in, tensor_out, summation) !! Copy tensor with split blocks to tensor with original block sizes. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_split_in !! tensor with smaller blocks TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out !! original tensor LOGICAL, INTENT(IN), OPTIONAL :: summation INTEGER, DIMENSION(:), ALLOCATABLE :: first_split_d, last_split_d INTEGER, DIMENSION(:), ALLOCATABLE :: blk_size_split_d, blk_size_d INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("last_split")}$, & ${varlist("first_split")}$, & ${varlist("split")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("inblock_offset")}$, ${varlist("blk_size_split")}$ INTEGER, DIMENSION(:, :), ALLOCATABLE :: blks_to_allocate INTEGER :: idim, iblk, blk, bcount INTEGER :: ${varlist("iblk")}$, isplit_sum, splitsum, nblk TYPE(dbcsr_t_iterator_type) :: iter INTEGER, DIMENSION(ndims_tensor(tensor_out)) :: blk_index, blk_size, blk_offset, blk_shape, blk_index_n LOGICAL :: found INTEGER, DIMENSION(${maxdim}$) :: inblock_offset INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_split_copyback' #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims ${dtype}$, DIMENSION(${shape_colon(n=ndim)}$), ALLOCATABLE :: block_${dsuffix}$_${ndim}$d ${dtype}$, DIMENSION(${shape_colon(n=ndim)}$), ALLOCATABLE :: block_split_${dsuffix}$_${ndim}$d #:endfor #:endfor CALL timeset(routineN, handle) DBCSR_ASSERT(tensor_out%valid) IF (PRESENT(summation)) THEN IF (.NOT. summation) CALL dbcsr_t_clear(tensor_out) ELSE CALL dbcsr_t_clear(tensor_out) END IF DO idim = 1, ndims_tensor(tensor_split_in) CALL get_ith_array(tensor_split_in%blk_sizes, idim, blk_size_split_d) CALL get_ith_array(tensor_out%blk_sizes, idim, blk_size_d) #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN ! data offset of split blocks w.r.t. corresponding normal block ALLOCATE (inblock_offset_${idim}$ (SIZE(blk_size_split_d))) ! normal block index for each split block ALLOCATE (split_${idim}$ (SIZE(blk_size_split_d))) END IF #:endfor ALLOCATE (last_split_d(SIZE(blk_size_d))) ALLOCATE (first_split_d(SIZE(blk_size_d))) first_split_d(1) = 1 isplit_sum = 0 DO iblk = 1, SIZE(blk_size_d) splitsum = 0 IF (iblk .GT. 1) first_split_d(iblk) = last_split_d(iblk - 1) + 1 DO WHILE (splitsum < blk_size_d(iblk)) isplit_sum = isplit_sum + 1 #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN inblock_offset_${idim}$ (isplit_sum) = splitsum split_${idim}$ (isplit_sum) = iblk END IF #:endfor splitsum = splitsum + blk_size_split_d(isplit_sum) END DO DBCSR_ASSERT(splitsum == blk_size_d(iblk)) last_split_d(iblk) = isplit_sum END DO #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN CALL allocate_any(first_split_${idim}$, source=first_split_d) CALL allocate_any(last_split_${idim}$, source=last_split_d) CALL allocate_any(blk_size_split_${idim}$, source=blk_size_split_d) END IF #:endfor DEALLOCATE (first_split_d, last_split_d) DEALLOCATE (blk_size_split_d, blk_size_d) END DO nblk = dbcsr_t_get_num_blocks(tensor_split_in) ALLOCATE (blks_to_allocate(nblk, ndims_tensor(tensor_split_in))) CALL dbcsr_t_iterator_start(iter, tensor_split_in) bcount = 0 DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size) #:for ndim in ndims IF (ndims_tensor(tensor_out) == ${ndim}$) THEN #:for idim in range(1,ndim+1) blk_index_n(${idim}$) = split_${idim}$ (blk_index(${idim}$)) #:endfor END IF #:endfor blks_to_allocate(bcount + 1, :) = blk_index_n bcount = bcount + 1 END DO CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_t_reserve_blocks(tensor_out, blks_to_allocate) CALL dbcsr_t_iterator_start(iter, tensor_out) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size, blk_offset=blk_offset) #:for dprec, dparam, dtype, dsuffix in dtype_float_list_prec IF (dbcsr_t_get_data_type(tensor_out) == ${dparam}$) THEN #:for ndim in ndims IF (ndims_tensor(tensor_out) == ${ndim}$) THEN CALL allocate_any(block_${dsuffix}$_${ndim}$d, blk_size) block_${dsuffix}$_${ndim}$d = 0.0_${dprec}$ #:for idim in range(1,ndim+1) DO iblk_${idim}$ = first_split_${idim}$ (blk_index(${idim}$)), last_split_${idim}$ (blk_index(${idim}$)) #:endfor #:for idim in range(1,ndim+1) inblock_offset(${idim}$) = inblock_offset_${idim}$ (iblk_${idim}$) #:endfor CALL dbcsr_t_get_block(tensor_split_in, [${", ".join(["iblk_"+str(idim) for idim in range(1, ndim+1)])}$], & block_split_${dsuffix}$_${ndim}$d, found) IF (found) THEN blk_shape(1:${ndim}$) = SHAPE(block_split_${dsuffix}$_${ndim}$d) block_${dsuffix}$_${ndim}$d( & ${", ".join(["inblock_offset("+str(idim)+") + 1:inblock_offset("+str(idim)+") + blk_shape("+str(idim)+")" for idim in range(1, ndim+1)])}$) = & block_split_${dsuffix}$_${ndim}$d END IF #:for idim in range(1,ndim+1) END DO #:endfor CALL dbcsr_t_put_block(tensor_out, blk_index, blk_size, block_${dsuffix}$_${ndim}$d, summation=summation) DEALLOCATE (block_${dsuffix}$_${ndim}$d) END IF #:endfor END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iter) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_make_compatible_blocks(tensor1, tensor2, tensor1_split, tensor2_split, order, nodata1, nodata2, move_data) !! split two tensors with same total sizes but different block sizes such that they have equal !! block sizes !! \move_data memory optimization: transfer data s.t. tensor1 and tensor2 may be empty on return TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor1, tensor2 !! tensor 1 in !! tensor 2 in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor1_split, tensor2_split !! tensor 1 with split blocks !! tensor 2 with split blocks INTEGER, DIMENSION(ndims_tensor(tensor1)), & INTENT(IN), OPTIONAL :: order LOGICAL, INTENT(IN), OPTIONAL :: nodata1, nodata2, move_data !! don't copy data of tensor 1 !! don't copy data of tensor 2 INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("blk_size_split_1")}$, ${varlist("blk_size_split_2")}$, & blk_size_d_1, blk_size_d_2, blk_size_d_split INTEGER :: size_sum_1, size_sum_2, size_sum, bind_1, bind_2, isplit, bs, idim, i LOGICAL :: move_prv, nodata1_prv, nodata2_prv INTEGER, DIMENSION(ndims_tensor(tensor1)) :: order_prv IF (PRESENT(move_data)) THEN move_prv = move_data ELSE move_prv = .FALSE. END IF IF (PRESENT(nodata1)) THEN nodata1_prv = nodata1 ELSE nodata1_prv = .FALSE. END IF IF (PRESENT(nodata2)) THEN nodata2_prv = nodata2 ELSE nodata2_prv = .FALSE. END IF IF (PRESENT(order)) THEN order_prv(:) = dbcsr_t_inverse_order(order) ELSE order_prv(:) = (/(i, i=1, ndims_tensor(tensor1))/) END IF DO idim = 1, ndims_tensor(tensor2) CALL get_ith_array(tensor1%blk_sizes, order_prv(idim), blk_size_d_1) CALL get_ith_array(tensor2%blk_sizes, idim, blk_size_d_2) ALLOCATE (blk_size_d_split(SIZE(blk_size_d_1) + SIZE(blk_size_d_2))) size_sum_1 = 0 size_sum_2 = 0 size_sum = 0 bind_1 = 0 bind_2 = 0 isplit = 0 DO WHILE (bind_1 < SIZE(blk_size_d_1) .AND. bind_2 < SIZE(blk_size_d_2)) IF (blk_size_d_1(bind_1 + 1) < blk_size_d_2(bind_2 + 1)) THEN bind_1 = bind_1 + 1 bs = blk_size_d_1(bind_1) blk_size_d_2(bind_2 + 1) = blk_size_d_2(bind_2 + 1) - bs size_sum = size_sum + bs isplit = isplit + 1 blk_size_d_split(isplit) = bs ELSEIF (blk_size_d_1(bind_1 + 1) > blk_size_d_2(bind_2 + 1)) THEN bind_2 = bind_2 + 1 bs = blk_size_d_2(bind_2) blk_size_d_1(bind_1 + 1) = blk_size_d_1(bind_1 + 1) - bs size_sum = size_sum + bs isplit = isplit + 1 blk_size_d_split(isplit) = bs ELSE bind_1 = bind_1 + 1 bind_2 = bind_2 + 1 bs = blk_size_d_1(bind_1) size_sum = size_sum + bs isplit = isplit + 1 blk_size_d_split(isplit) = bs END IF END DO IF (bind_1 < SIZE(blk_size_d_1)) THEN bind_1 = bind_1 + 1 bs = blk_size_d_1(bind_1) size_sum = size_sum + bs isplit = isplit + 1 blk_size_d_split(isplit) = bs END IF IF (bind_2 < SIZE(blk_size_d_2)) THEN bind_2 = bind_2 + 1 bs = blk_size_d_2(bind_2) size_sum = size_sum + bs isplit = isplit + 1 blk_size_d_split(isplit) = bs END IF #:for idim in range(1, maxdim+1) IF (order_prv(idim) == ${idim}$) THEN CALL allocate_any(blk_size_split_1_${idim}$, source=blk_size_d_split(:isplit)) END IF #:endfor #:for idim in range(1, maxdim+1) IF (idim == ${idim}$) THEN CALL allocate_any(blk_size_split_2_${idim}$, source=blk_size_d_split(:isplit)) END IF #:endfor DEALLOCATE (blk_size_d_split, blk_size_d_1, blk_size_d_2) END DO #:for ndim in ndims IF (ndims_tensor(tensor1) == ${ndim}$) THEN CALL dbcsr_t_split_blocks_generic(tensor1, tensor1_split, ${varlist("blk_size_split_1", nmax=ndim)}$, nodata=nodata1) IF (move_prv .AND. .NOT. nodata1_prv) CALL dbcsr_t_clear(tensor1) CALL dbcsr_t_split_blocks_generic(tensor2, tensor2_split, ${varlist("blk_size_split_2", nmax=ndim)}$, nodata=nodata2) IF (move_prv .AND. .NOT. nodata2_prv) CALL dbcsr_t_clear(tensor2) END IF #:endfor END SUBROUTINE SUBROUTINE dbcsr_t_crop(tensor_in, tensor_out, bounds, move_data) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor_out INTEGER, DIMENSION(2, ndims_tensor(tensor_in)), INTENT(IN) :: bounds LOGICAL, INTENT(IN), OPTIONAL :: move_data INTEGER, DIMENSION(2, ndims_tensor(tensor_in)) :: blk_bounds TYPE(dbcsr_t_iterator_type) :: iter INTEGER, DIMENSION(ndims_tensor(tensor_in)) :: blk_index, blk_size, blk_offset LOGICAL :: found, move_data_prv INTEGER :: idim, blk, iblk, iblk_all, nblk INTEGER, DIMENSION(:, :), ALLOCATABLE :: blk_ind, blk_ind_tmp #:for dparam, dtype, dsuffix in dtype_float_list #:for ndim in ndims ${dtype}$, DIMENSION(${shape_colon(n=ndim)}$), ALLOCATABLE :: block_${dsuffix}$_${ndim}$d, block_put_${dsuffix}$_${ndim}$d #:endfor #:endfor IF (PRESENT(move_data)) THEN move_data_prv = move_data ELSE move_data_prv = .FALSE. END IF CALL dbcsr_t_create(tensor_in, tensor_out) ! reserve blocks inside bounds ALLOCATE (blk_ind(dbcsr_t_get_num_blocks(tensor_in), ndims_tensor(tensor_in))) CALL dbcsr_t_reserved_block_indices(tensor_in, blk_ind) nblk = dbcsr_t_get_num_blocks(tensor_in) ALLOCATE (blk_ind_tmp(dbcsr_t_get_num_blocks(tensor_in), ndims_tensor(tensor_in))) blk_ind_tmp(:, :) = 0 iblk = 0 blk_loop: DO iblk_all = 1, nblk CALL dbcsr_t_blk_offsets(tensor_in, blk_ind(iblk_all, :), blk_offset) CALL dbcsr_t_blk_sizes(tensor_in, blk_ind(iblk_all, :), blk_size) DO idim = 1, ndims_tensor(tensor_in) IF (bounds(1, idim) > blk_offset(idim) - 1 + blk_size(idim)) CYCLE blk_loop IF (bounds(2, idim) < blk_offset(idim)) CYCLE blk_loop END DO iblk = iblk + 1 blk_ind_tmp(iblk, :) = blk_ind(iblk_all, :) END DO blk_loop DEALLOCATE (blk_ind) ALLOCATE (blk_ind(iblk, ndims_tensor(tensor_in))) blk_ind(:, :) = blk_ind_tmp(:iblk, :) CALL dbcsr_t_reserve_blocks(tensor_out, blk_ind) ! copy blocks CALL dbcsr_t_iterator_start(iter, tensor_out) iter_loop: DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, blk_index, blk, blk_size=blk_size, blk_offset=blk_offset) DO idim = 1, ndims_tensor(tensor_in) blk_bounds(1, idim) = MAX(bounds(1, idim) - blk_offset(idim) + 1, 1) blk_bounds(2, idim) = MIN(bounds(2, idim) - blk_offset(idim) + 1, blk_size(idim)) END DO #:for dprec, dparam, dtype, dsuffix in dtype_float_list_prec IF (dbcsr_t_get_data_type(tensor_in) == ${dparam}$) THEN #:for ndim in ndims IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL dbcsr_t_get_block(tensor_in, blk_index, block_${dsuffix}$_${ndim}$d, found) CALL allocate_any(block_put_${dsuffix}$_${ndim}$d, blk_size) block_put_${dsuffix}$_${ndim}$d = 0.0_${dprec}$ block_put_${dsuffix}$_${ndim}$d(${", ".join(["blk_bounds(1, "+str(idim)+"):blk_bounds(2,"+str(idim)+")" for idim in range(1, ndim+1)])}$) = & block_${dsuffix}$_${ndim}$d(${", ".join(["blk_bounds(1, "+str(idim)+"):blk_bounds(2,"+str(idim)+")" for idim in range(1, ndim+1)])}$) CALL dbcsr_t_put_block(tensor_out, blk_index, blk_size, block_put_${dsuffix}$_${ndim}$d) DEALLOCATE (block_${dsuffix}$_${ndim}$d) DEALLOCATE (block_put_${dsuffix}$_${ndim}$d) END IF #:endfor END IF #:endfor END DO iter_loop CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_t_finalize(tensor_out) IF (move_data_prv) CALL dbcsr_t_clear(tensor_in) ! transfer data for batched contraction CALL dbcsr_t_copy_contraction_storage(tensor_in, tensor_out) END SUBROUTINE END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor_test.F000066400000000000000000001026341472627742600207660ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_test !! General methods for testing DBCSR tensors. #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_api, ONLY: ${uselist(dtype_float_param)}$ USE dbcsr_tensor, ONLY: & dbcsr_t_copy, dbcsr_t_get_block, dbcsr_t_iterator_type, dbcsr_t_iterator_blocks_left, & dbcsr_t_iterator_next_block, dbcsr_t_iterator_start, dbcsr_t_iterator_stop, & dbcsr_t_reserve_blocks, dbcsr_t_get_stored_coordinates, dbcsr_t_put_block, & dbcsr_t_contract, dbcsr_t_inverse_order USE dbcsr_tensor_block, ONLY: block_nd USE dbcsr_tensor_types, ONLY: & dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_type, dbcsr_t_distribution_type, dbcsr_t_distribution_destroy, & dims_tensor, ndims_tensor, dbcsr_t_distribution_new, dbcsr_t_get_data_type, & mp_environ_pgrid, dbcsr_t_pgrid_type, dbcsr_t_pgrid_create, dbcsr_t_pgrid_destroy, dbcsr_t_get_info, & dbcsr_t_default_distvec USE dbcsr_tensor_io, ONLY: & dbcsr_t_write_blocks, dbcsr_t_write_block_indices USE dbcsr_kinds, ONLY: ${uselist(dtype_float_prec)}$, & default_string_length, & int_8 USE dbcsr_mpiwrap, ONLY: mp_environ, & mp_comm_free, & mp_sum, & mp_comm_type USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_tensor_index, ONLY: & combine_tensor_index, get_2d_indices_tensor, dbcsr_t_get_mapping_info USE dbcsr_tas_test, ONLY: dbcsr_tas_checksum USE dbcsr_data_types, ONLY: dbcsr_scalar_type USE dbcsr_blas_operations, ONLY: & set_larnv_seed #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_test' PUBLIC :: & dbcsr_t_setup_test_tensor, & dbcsr_t_contract_test, & dbcsr_t_test_formats, & dbcsr_t_checksum, & dbcsr_t_reset_randmat_seed INTERFACE dist_sparse_tensor_to_repl_dense_array #:for dparam, dtype, dsuffix in [dtype_float_list[0]] #:for ndim in ndims MODULE PROCEDURE dist_sparse_tensor_to_repl_dense_${ndim}$d_array_${dsuffix}$ #:endfor #:endfor END INTERFACE INTEGER, SAVE :: randmat_counter = 0 INTEGER, PARAMETER, PRIVATE :: rand_seed_init = 12341313 CONTAINS FUNCTION dbcsr_t_equal(tensor1, tensor2) !! check if two (arbitrarily mapped and distributed) tensors are equal. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor1, tensor2 LOGICAL :: dbcsr_t_equal INTEGER :: blk TYPE(dbcsr_t_type) :: tensor2_tmp TYPE(dbcsr_t_iterator_type) :: iter TYPE(block_nd) :: blk_data1, blk_data2 INTEGER, DIMENSION(ndims_tensor(tensor1)) :: blk_size, ind_nd LOGICAL :: found ! create a copy of tensor2 that has exact same data format as tensor1 CALL dbcsr_t_create(tensor1, tensor2_tmp) CALL dbcsr_t_reserve_blocks(tensor1, tensor2_tmp) CALL dbcsr_t_copy(tensor2, tensor2_tmp) dbcsr_t_equal = .TRUE. CALL dbcsr_t_iterator_start(iter, tensor1) DO WHILE (dbcsr_t_iterator_blocks_left(iter)) CALL dbcsr_t_iterator_next_block(iter, ind_nd, blk, blk_size=blk_size) CALL dbcsr_t_get_block(tensor1, ind_nd, blk_data1, found) DBCSR_ASSERT(found) CALL dbcsr_t_get_block(tensor2_tmp, ind_nd, blk_data2, found) DBCSR_ASSERT(found) IF (.NOT. blocks_equal(blk_data1, blk_data2)) THEN dbcsr_t_equal = .FALSE. END IF END DO CALL dbcsr_t_iterator_stop(iter) CALL dbcsr_t_destroy(tensor2_tmp) END FUNCTION PURE FUNCTION blocks_equal(block1, block2) !! check if two blocks are equal TYPE(block_nd), INTENT(IN) :: block1, block2 LOGICAL :: blocks_equal SELECT CASE (block1%data_type) #:for dprec, dparam, dtype, dsuffix in dtype_float_list_prec CASE (${dparam}$) blocks_equal = MAXVAL(ABS(block1%${dsuffix}$%blk - block2%${dsuffix}$%blk)) .LT. 1.0E-12_${dprec}$ #:endfor END SELECT END FUNCTION PURE FUNCTION factorial(n) !! Compute factorial INTEGER, INTENT(IN) :: n INTEGER :: k INTEGER :: factorial factorial = PRODUCT((/(k, k=1, n)/)) END FUNCTION SUBROUTINE permute(n, p) !! Compute all permutations p of (1, 2, ..., n) INTEGER, INTENT(IN) :: n INTEGER :: i, c INTEGER, DIMENSION(n) :: pp INTEGER, DIMENSION(n, factorial(n)), INTENT(OUT) :: p pp = [(i, i=1, n)] c = 1 CALL perm(1) CONTAINS RECURSIVE SUBROUTINE perm(i) INTEGER, INTENT(IN) :: i INTEGER :: j, t IF (i == n) THEN p(:, c) = pp(:) c = c + 1 ELSE DO j = i, n t = pp(i) pp(i) = pp(j) pp(j) = t call perm(i + 1) t = pp(i) pp(i) = pp(j) pp(j) = t END DO END IF END SUBROUTINE END SUBROUTINE SUBROUTINE dbcsr_t_test_formats(ndims, mp_comm, unit_nr, verbose, & ${varlist("blk_size")}$, & ${varlist("blk_ind")}$) !! Test equivalence of all tensor formats, using a random distribution. INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_size")}$ !! block sizes along respective dimension INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_ind")}$ !! index along respective dimension of non-zero blocks INTEGER, INTENT(IN) :: ndims !! tensor rank INTEGER, INTENT(IN) :: unit_nr !! output unit, needs to be a valid unit number on all mpi ranks LOGICAL, INTENT(IN) :: verbose !! if .TRUE., print all tensor blocks TYPE(mp_comm_type), INTENT(IN) :: mp_comm TYPE(dbcsr_t_distribution_type) :: dist1, dist2 TYPE(dbcsr_t_type) :: tensor1, tensor2 INTEGER :: isep, iblk INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("dist1")}$, & ${varlist("dist2")}$ INTEGER :: nblks, imap INTEGER, DIMENSION(ndims) :: pdims, myploc LOGICAL :: eql INTEGER :: iperm, idist, icount INTEGER, DIMENSION(:), ALLOCATABLE :: map1, map2, map1_ref, map2_ref INTEGER, DIMENSION(ndims, factorial(ndims)) :: perm INTEGER :: io_unit INTEGER :: mynode, numnodes TYPE(dbcsr_t_pgrid_type) :: comm_nd CHARACTER(LEN=default_string_length) :: tensor_name ! Process grid pdims(:) = 0 CALL dbcsr_t_pgrid_create(mp_comm, pdims, comm_nd) CALL mp_environ(numnodes, mynode, mp_comm) io_unit = 0 IF (mynode .EQ. 0) io_unit = unit_nr CALL permute(ndims, perm) CALL allocate_any(map1_ref, source=perm(1:ndims/2, 1)) CALL allocate_any(map2_ref, source=perm(ndims/2 + 1:ndims, 1)) IF (io_unit > 0) THEN WRITE (io_unit, *) WRITE (io_unit, '(A)') repeat("-", 80) WRITE (io_unit, '(A,1X,I1)') "Testing matrix representations of tensor rank", ndims WRITE (io_unit, '(A)') repeat("-", 80) WRITE (io_unit, '(A)') "Block sizes:" #:for dim in range(1, maxdim+1) IF (ndims >= ${dim}$) THEN WRITE (io_unit, '(T4,A,1X,I1,A,1X)', advance='no') 'Dim', ${dim}$, ':' DO iblk = 1, SIZE(blk_size_${dim}$) WRITE (io_unit, '(I2,1X)', advance='no') blk_size_${dim}$ (iblk) END DO WRITE (io_unit, *) END IF #:endfor WRITE (io_unit, '(A)') "Non-zero blocks:" DO iblk = 1, SIZE(blk_ind_1) #:for ndim in ndims IF (ndims == ${ndim}$) THEN WRITE (io_unit, '(T4,A, I3, A, ${ndim}$I3, 1X, A)') & 'Block', iblk, ': (', ${varlist("blk_ind", nmax=ndim, suffix='(iblk)')}$, ')' END IF #:endfor END DO WRITE (io_unit, *) WRITE (io_unit, '(A,1X)', advance='no') "Reference map:" WRITE (io_unit, '(A1,1X)', advance='no') "(" DO imap = 1, SIZE(map1_ref) WRITE (io_unit, '(I1,1X)', advance='no') map1_ref(imap) END DO WRITE (io_unit, '(A1,1X)', advance='no') "|" DO imap = 1, SIZE(map2_ref) WRITE (io_unit, '(I1,1X)', advance='no') map2_ref(imap) END DO WRITE (io_unit, '(A1)') ")" END IF icount = 0 DO iperm = 1, factorial(ndims) DO isep = 1, ndims - 1 icount = icount + 1 CALL allocate_any(map1, source=perm(1:isep, iperm)) CALL allocate_any(map2, source=perm(isep + 1:ndims, iperm)) CALL mp_environ(numnodes, mynode, mp_comm) CALL mp_environ_pgrid(comm_nd, pdims, myploc) #:for dim in range(1, maxdim+1) IF (${dim}$ <= ndims) THEN nblks = SIZE(blk_size_${dim}$) ALLOCATE (dist1_${dim}$ (nblks)) ALLOCATE (dist2_${dim}$ (nblks)) CALL dbcsr_t_default_distvec(nblks, pdims(${dim}$), blk_size_${dim}$, dist1_${dim}$) CALL dbcsr_t_default_distvec(nblks, pdims(${dim}$), blk_size_${dim}$, dist2_${dim}$) END IF #:endfor WRITE (tensor_name, '(A,1X,I3,1X)') "Test", icount IF (io_unit > 0) THEN WRITE (io_unit, *) WRITE (io_unit, '(A,A,1X)', advance='no') TRIM(tensor_name), ':' WRITE (io_unit, '(A1,1X)', advance='no') "(" DO imap = 1, SIZE(map1) WRITE (io_unit, '(I1,1X)', advance='no') map1(imap) END DO WRITE (io_unit, '(A1,1X)', advance='no') "|" DO imap = 1, SIZE(map2) WRITE (io_unit, '(I1,1X)', advance='no') map2(imap) END DO WRITE (io_unit, '(A1)') ")" WRITE (io_unit, '(T4,A)') "Reference distribution:" #:for dim in range(1, maxdim+1) IF (${dim}$ <= ndims) THEN WRITE (io_unit, '(T7,A,1X)', advance='no') "Dist vec ${dim}$:" DO idist = 1, SIZE(dist2_${dim}$) WRITE (io_unit, '(I2,1X)', advance='no') dist2_${dim}$ (idist) END DO WRITE (io_unit, *) END IF #:endfor WRITE (io_unit, '(T4,A)') "Test distribution:" #:for dim in range(1, maxdim+1) IF (${dim}$ <= ndims) THEN WRITE (io_unit, '(T7,A,1X)', advance='no') "Dist vec ${dim}$:" DO idist = 1, SIZE(dist2_${dim}$) WRITE (io_unit, '(I2,1X)', advance='no') dist1_${dim}$ (idist) END DO WRITE (io_unit, *) END IF #:endfor END IF #:for ndim in ndims IF (ndims == ${ndim}$) THEN CALL dbcsr_t_distribution_new(dist2, comm_nd, ${varlist("dist2", nmax=ndim)}$) CALL dbcsr_t_create(tensor2, "Ref", dist2, map1_ref, map2_ref, & dbcsr_type_real_8, ${varlist("blk_size", nmax=ndim)}$) CALL dbcsr_t_setup_test_tensor(tensor2, comm_nd%mp_comm_2d, .TRUE., ${varlist("blk_ind", nmax=ndim)}$) END IF #:endfor IF (verbose) CALL dbcsr_t_write_blocks(tensor2, io_unit, unit_nr) #:for ndim in ndims IF (ndims == ${ndim}$) THEN CALL dbcsr_t_distribution_new(dist1, comm_nd, ${varlist("dist1", nmax=ndim)}$) CALL dbcsr_t_create(tensor1, tensor_name, dist1, map1, map2, & dbcsr_type_real_8, ${varlist("blk_size", nmax=ndim)}$) CALL dbcsr_t_setup_test_tensor(tensor1, comm_nd%mp_comm_2d, .TRUE., ${varlist("blk_ind", nmax=ndim)}$) END IF #:endfor IF (verbose) CALL dbcsr_t_write_blocks(tensor1, io_unit, unit_nr) eql = dbcsr_t_equal(tensor1, tensor2) IF (.NOT. eql) THEN IF (io_unit > 0) WRITE (io_unit, '(A,1X,A)') TRIM(tensor_name), 'Test failed!' DBCSR_ABORT('') ELSE IF (io_unit > 0) WRITE (io_unit, '(A,1X,A)') TRIM(tensor_name), 'Test passed!' END IF DEALLOCATE (map1, map2) CALL dbcsr_t_destroy(tensor1) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_destroy(tensor2) CALL dbcsr_t_distribution_destroy(dist2) #:for dim in range(1, maxdim+1) IF (${dim}$ <= ndims) THEN DEALLOCATE (dist1_${dim}$, dist2_${dim}$) END IF #:endfor END DO END DO CALL dbcsr_t_pgrid_destroy(comm_nd) END SUBROUTINE SUBROUTINE dbcsr_t_setup_test_tensor(tensor, mp_comm, enumerate, ${varlist("blk_ind")}$) !! Allocate and fill test tensor - entries are enumerated by their index s.t. they only depend !! on global properties of the tensor but not on distribution, matrix representation, etc. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! communicator LOGICAL, INTENT(IN) :: enumerate INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_ind")}$ !! index along respective dimension of non-zero blocks INTEGER :: blk, numnodes, mynode INTEGER :: i, ib, my_nblks_alloc, nblks_alloc, proc, nze INTEGER, ALLOCATABLE, DIMENSION(:) :: ${varlist("my_blk_ind")}$ INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_index, blk_offset, blk_size, & tensor_dims INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_nd #:for ndim in ndims REAL(KIND=real_8), ALLOCATABLE, & DIMENSION(${shape_colon(ndim)}$) :: blk_values_${ndim}$ #:endfor TYPE(dbcsr_t_iterator_type) :: iterator INTEGER, DIMENSION(4) :: iseed INTEGER, DIMENSION(2) :: blk_index_2d, nblks_2d nblks_alloc = SIZE(blk_ind_1) CALL mp_environ(numnodes, mynode, mp_comm) IF (.NOT. enumerate) THEN DBCSR_ASSERT(randmat_counter .NE. 0) randmat_counter = randmat_counter + 1 END IF ALLOCATE (ind_nd(nblks_alloc, ndims_tensor(tensor))) my_nblks_alloc = 0 DO ib = 1, nblks_alloc #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN ind_nd(ib, :) = [${varlist("blk_ind", nmax=ndim, suffix="(ib)")}$] END IF #:endfor CALL dbcsr_t_get_stored_coordinates(tensor, ind_nd(ib, :), proc) IF (proc == mynode) THEN my_nblks_alloc = my_nblks_alloc + 1 END IF END DO #:for dim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${dim}$) THEN ALLOCATE (my_blk_ind_${dim}$ (my_nblks_alloc)) END IF #:endfor i = 0 DO ib = 1, nblks_alloc CALL dbcsr_t_get_stored_coordinates(tensor, ind_nd(ib, :), proc) IF (proc == mynode) THEN i = i + 1 #:for dim in range(1, maxdim+1) IF (ndims_tensor(tensor) >= ${dim}$) THEN my_blk_ind_${dim}$ (i) = blk_ind_${dim}$ (ib) END IF #:endfor END IF END DO #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL dbcsr_t_reserve_blocks(tensor, ${varlist("my_blk_ind", nmax=ndim)}$) END IF #:endfor CALL dbcsr_t_iterator_start(iterator, tensor) DO WHILE (dbcsr_t_iterator_blocks_left(iterator)) CALL dbcsr_t_iterator_next_block(iterator, blk_index, blk, blk_size=blk_size, blk_offset=blk_offset) IF (.NOT. enumerate) THEN blk_index_2d = INT(get_2d_indices_tensor(tensor%nd_index_blk, blk_index)) CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, dims_2d=nblks_2d) CALL set_larnv_seed(blk_index_2d(1), nblks_2d(1), blk_index_2d(2), nblks_2d(2), randmat_counter, iseed) nze = PRODUCT(blk_size) END IF #:for ndim in ndims IF (ndims_tensor(tensor) == ${ndim}$) THEN CALL allocate_any(blk_values_${ndim}$, shape_spec=blk_size) CALL dims_tensor(tensor, tensor_dims) IF (enumerate) THEN CALL enumerate_block_elements(blk_size, blk_offset, tensor_dims, blk_${ndim}$=blk_values_${ndim}$) ELSE CALL dlarnv(1, iseed, nze, blk_values_${ndim}$) END IF CALL dbcsr_t_put_block(tensor, blk_index, blk_size, blk_values_${ndim}$) DEALLOCATE (blk_values_${ndim}$) END IF #:endfor END DO CALL dbcsr_t_iterator_stop(iterator) END SUBROUTINE SUBROUTINE enumerate_block_elements(blk_size, blk_offset, tensor_size, ${varlist("blk", nmin=2)}$) !! Enumerate tensor entries in block !! \blk_2 block values for 2 dimensions !! \blk_3 block values for 3 dimensions INTEGER, DIMENSION(:), INTENT(IN) :: blk_size, blk_offset, tensor_size !! size of block !! block offset (indices of first element) !! global tensor sizes #:for ndim in ndims REAL(KIND=real_8), DIMENSION(${shape_colon(ndim)}$), & OPTIONAL, INTENT(OUT) :: blk_${ndim}$ #:endfor INTEGER :: ndim INTEGER, DIMENSION(SIZE(blk_size)) :: arr_ind, tens_ind INTEGER :: ${varlist("i")}$ ndim = SIZE(tensor_size) #:for ndim in ndims IF (ndim == ${ndim}$) THEN #:for idim in range(ndim,0,-1) DO i_${idim}$ = 1, blk_size(${idim}$) #:endfor arr_ind(:) = [${varlist("i", nmax=ndim)}$] tens_ind(:) = arr_ind(:) + blk_offset(:) - 1 blk_${ndim}$ (${arrlist("arr_ind", nmax=ndim)}$) = combine_tensor_index(tens_ind, tensor_size) #:for idim in range(ndim,0,-1) END DO #:endfor END IF #:endfor END SUBROUTINE #:for dprec, dparam, dtype, dsuffix in [dtype_float_list_prec[0]] #:for ndim in ndims SUBROUTINE dist_sparse_tensor_to_repl_dense_${ndim}$d_array_${dsuffix}$ (tensor, array) !! Transform a distributed sparse tensor to a replicated dense array. This is only useful for !! testing tensor contraction by matrix multiplication of dense arrays. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor ${dtype}$, ALLOCATABLE, DIMENSION(${shape_colon(ndim)}$), & INTENT(OUT) :: array ${dtype}$, ALLOCATABLE, DIMENSION(${shape_colon(ndim)}$) :: block INTEGER, DIMENSION(ndims_tensor(tensor)) :: dims_nd, ind_nd, blk_size, blk_offset TYPE(dbcsr_t_iterator_type) :: iterator INTEGER :: blk, idim INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_start, blk_end LOGICAL :: found DBCSR_ASSERT(ndims_tensor(tensor) .EQ. ${ndim}$) CALL dbcsr_t_get_info(tensor, nfull_total=dims_nd) CALL allocate_any(array, shape_spec=dims_nd) array(${shape_colon(ndim)}$) = 0.0_${dprec}$ CALL dbcsr_t_iterator_start(iterator, tensor) DO WHILE (dbcsr_t_iterator_blocks_left(iterator)) CALL dbcsr_t_iterator_next_block(iterator, ind_nd, blk, blk_size=blk_size, blk_offset=blk_offset) CALL dbcsr_t_get_block(tensor, ind_nd, block, found) DBCSR_ASSERT(found) DO idim = 1, ndims_tensor(tensor) blk_start(idim) = blk_offset(idim) blk_end(idim) = blk_offset(idim) + blk_size(idim) - 1 END DO array(${", ".join(["blk_start("+str(idim)+"):blk_end("+str(idim)+")" for idim in range(1, ndim + 1)])}$) = & block(${shape_colon(ndim)}$) DEALLOCATE (block) END DO CALL dbcsr_t_iterator_stop(iterator) CALL mp_sum(array, tensor%pgrid%mp_comm_2d) END SUBROUTINE #:endfor #:endfor SUBROUTINE dbcsr_t_contract_test(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & unit_nr, & bounds_1, bounds_2, bounds_3, & log_verbose, write_int) !! test tensor contraction !! @note for testing/debugging, simply replace a call to dbcsr_t_contract with a call to this routine !! @endnote TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_1, tensor_2, tensor_3 TYPE(dbcsr_scalar_type), INTENT(IN) :: beta INTEGER, DIMENSION(:), INTENT(IN) :: contract_1, contract_2, & notcontract_1, notcontract_2, & map_1, map_2 INTEGER, INTENT(IN) :: unit_nr INTEGER, DIMENSION(2, SIZE(contract_1)), & OPTIONAL :: bounds_1 INTEGER, DIMENSION(2, SIZE(notcontract_1)), & OPTIONAL :: bounds_2 INTEGER, DIMENSION(2, SIZE(notcontract_2)), & OPTIONAL :: bounds_3 LOGICAL, INTENT(IN), OPTIONAL :: log_verbose LOGICAL, INTENT(IN), OPTIONAL :: write_int INTEGER :: io_unit, mynode, numnodes INTEGER, DIMENSION(:), ALLOCATABLE :: size_1, size_2, size_3, & order_t1, order_t2, order_t3 INTEGER, DIMENSION(2, ndims_tensor(tensor_1)) :: bounds_t1 INTEGER, DIMENSION(2, ndims_tensor(tensor_2)) :: bounds_t2 TYPE(mp_comm_type) :: mp_comm #:for ndim in ndims REAL(KIND=real_8), ALLOCATABLE, & DIMENSION(${shape_colon(ndim)}$) :: array_1_${ndim}$d, & array_2_${ndim}$d, & array_3_${ndim}$d, & array_1_${ndim}$d_full, & array_2_${ndim}$d_full, & array_3_0_${ndim}$d, & array_1_rs${ndim}$d, & array_2_rs${ndim}$d, & array_3_rs${ndim}$d, & array_3_0_rs${ndim}$d #:endfor REAL(KIND=real_8), ALLOCATABLE, & DIMENSION(:, :) :: array_1_mm, & array_2_mm, & array_3_mm, & array_3_test_mm LOGICAL :: eql, notzero LOGICAL, PARAMETER :: debug = .FALSE. REAL(KIND=real_8) :: cs_1, cs_2, cs_3, eql_diff LOGICAL :: do_crop_1, do_crop_2 mp_comm = tensor_1%pgrid%mp_comm_2d CALL mp_environ(numnodes, mynode, mp_comm) io_unit = -1 IF (mynode .EQ. 0) io_unit = unit_nr cs_1 = dbcsr_t_checksum(tensor_1) cs_2 = dbcsr_t_checksum(tensor_2) cs_3 = dbcsr_t_checksum(tensor_3) IF (io_unit > 0) THEN WRITE (io_unit, *) WRITE (io_unit, '(A)') repeat("-", 80) WRITE (io_unit, '(A,1X,A,1X,A,1X,A,1X,A,1X,A)') "Testing tensor contraction", & TRIM(tensor_1%name), "x", TRIM(tensor_2%name), "=", TRIM(tensor_3%name) WRITE (io_unit, '(A)') repeat("-", 80) END IF IF (debug) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A, E9.2)") "checksum ", TRIM(tensor_1%name), cs_1 WRITE (io_unit, "(A, E9.2)") "checksum ", TRIM(tensor_2%name), cs_2 WRITE (io_unit, "(A, E9.2)") "checksum ", TRIM(tensor_3%name), cs_3 END IF END IF IF (debug) THEN CALL dbcsr_t_write_block_indices(tensor_1, io_unit, unit_nr) CALL dbcsr_t_write_blocks(tensor_1, io_unit, unit_nr, write_int) END IF SELECT CASE (ndims_tensor(tensor_3)) #:for ndim in ndims CASE (${ndim}$) CALL dist_sparse_tensor_to_repl_dense_array(tensor_3, array_3_0_${ndim}$d) #:endfor END SELECT CALL dbcsr_t_contract(alpha, tensor_1, tensor_2, beta, tensor_3, & contract_1, notcontract_1, & contract_2, notcontract_2, & map_1, map_2, & bounds_1=bounds_1, bounds_2=bounds_2, bounds_3=bounds_3, & filter_eps=1.0E-12_real_8, & unit_nr=io_unit, log_verbose=log_verbose) cs_3 = dbcsr_t_checksum(tensor_3) IF (debug) THEN IF (io_unit > 0) THEN WRITE (io_unit, "(A, E9.2)") "checksum ", TRIM(tensor_3%name), cs_3 END IF END IF do_crop_1 = .FALSE.; do_crop_2 = .FALSE.!; do_crop_3 = .FALSE. ! crop tensor as first step bounds_t1(1, :) = 1 CALL dbcsr_t_get_info(tensor_1, nfull_total=bounds_t1(2, :)) bounds_t2(1, :) = 1 CALL dbcsr_t_get_info(tensor_2, nfull_total=bounds_t2(2, :)) IF (PRESENT(bounds_1)) THEN bounds_t1(:, contract_1) = bounds_1 do_crop_1 = .TRUE. bounds_t2(:, contract_2) = bounds_1 do_crop_2 = .TRUE. END IF IF (PRESENT(bounds_2)) THEN bounds_t1(:, notcontract_1) = bounds_2 do_crop_1 = .TRUE. END IF IF (PRESENT(bounds_3)) THEN bounds_t2(:, notcontract_2) = bounds_3 do_crop_2 = .TRUE. END IF ! Convert tensors to simple multidimensional arrays #:for i in range(1,4) SELECT CASE (ndims_tensor(tensor_${i}$)) #:for ndim in ndims CASE (${ndim}$) #:if i < 3 CALL dist_sparse_tensor_to_repl_dense_array(tensor_${i}$, array_${i}$_${ndim}$d_full) CALL allocate_any(array_${i}$_${ndim}$d, shape_spec=SHAPE(array_${i}$_${ndim}$d_full)) array_${i}$_${ndim}$d = 0.0_real_8 array_${i}$_${ndim}$d(${", ".join(["bounds_t" + str(i) + "(1, " + str(idim) + "):bounds_t" + str(i) + "(2, " + str(idim) + ")" for idim in range(1, ndim+1)])}$) = & array_${i}$_${ndim}$d_full(${", ".join(["bounds_t" + str(i) + "(1, " + str(idim) + "):bounds_t" + str(i) + "(2, " + str(idim) + ")" for idim in range(1, ndim+1)])}$) #:else CALL dist_sparse_tensor_to_repl_dense_array(tensor_${i}$, array_${i}$_${ndim}$d) #:endif #:endfor END SELECT #:endfor ! Get array sizes #:for i in range(1,4) SELECT CASE (ndims_tensor(tensor_${i}$)) #:for ndim in ndims CASE (${ndim}$) CALL allocate_any(size_${i}$, source=SHAPE(array_${i}$_${ndim}$d)) #:endfor END SELECT #:endfor #:for i in range(1,4) ALLOCATE (order_t${i}$ (ndims_tensor(tensor_${i}$))) #:endfor ASSOCIATE (map_t1_1 => notcontract_1, map_t1_2 => contract_1, & map_t2_1 => notcontract_2, map_t2_2 => contract_2, & map_t3_1 => map_1, map_t3_2 => map_2) #:for i in range(1,4) order_t${i}$ (:) = dbcsr_t_inverse_order([map_t${i}$_1, map_t${i}$_2]) SELECT CASE (ndims_tensor(tensor_${i}$)) #:for ndim in ndims CASE (${ndim}$) CALL allocate_any(array_${i}$_rs${ndim}$d, source=array_${i}$_${ndim}$d, order=order_t${i}$) CALL allocate_any(array_${i}$_mm, sizes_2d(size_${i}$, map_t${i}$_1, map_t${i}$_2)) array_${i}$_mm(:, :) = RESHAPE(array_${i}$_rs${ndim}$d, SHAPE(array_${i}$_mm)) #:endfor END SELECT #:endfor SELECT CASE (ndims_tensor(tensor_3)) #:for ndim in ndims CASE (${ndim}$) CALL allocate_any(array_3_0_rs${ndim}$d, source=array_3_0_${ndim}$d, order=order_t3) CALL allocate_any(array_3_test_mm, sizes_2d(size_3, map_t3_1, map_t3_2)) array_3_test_mm(:, :) = RESHAPE(array_3_0_rs${ndim}$d, SHAPE(array_3_mm)) #:endfor END SELECT array_3_test_mm(:, :) = beta%r_dp*array_3_test_mm(:, :) + alpha%r_dp*MATMUL(array_1_mm, transpose(array_2_mm)) END ASSOCIATE eql_diff = MAXVAL(ABS(array_3_test_mm(:, :) - array_3_mm(:, :))) notzero = MAXVAL(ABS(array_3_test_mm(:, :))) .GT. 1.0E-12_${dprec}$ eql = eql_diff .LT. 1.0E-11_${dprec}$ IF (.NOT. eql .OR. .NOT. notzero) THEN IF (io_unit > 0) WRITE (io_unit, *) 'Test failed!', eql_diff DBCSR_ABORT('') ELSE IF (io_unit > 0) WRITE (io_unit, *) 'Test passed!', eql_diff END IF END SUBROUTINE FUNCTION sizes_2d(nd_sizes, map1, map2) !! mapped sizes in 2d INTEGER, DIMENSION(:), INTENT(IN) :: nd_sizes, map1, map2 INTEGER, DIMENSION(2) :: sizes_2d sizes_2d(1) = PRODUCT(nd_sizes(map1)) sizes_2d(2) = PRODUCT(nd_sizes(map2)) END FUNCTION FUNCTION dbcsr_t_checksum(tensor, local, pos) !! checksum of a tensor consistent with dbcsr_checksum TYPE(dbcsr_t_type), INTENT(IN) :: tensor REAL(KIND=real_8) :: dbcsr_t_checksum LOGICAL, INTENT(IN), OPTIONAL :: local, pos dbcsr_t_checksum = dbcsr_tas_checksum(tensor%matrix_rep, local, pos) END FUNCTION SUBROUTINE dbcsr_t_reset_randmat_seed() !! Reset the seed used for generating random matrices to default value randmat_counter = rand_seed_init END SUBROUTINE END MODULE dbcsr-2.8.0/src/tensors/dbcsr_tensor_types.F000066400000000000000000002251711472627742600211550ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_tensor_types !! DBCSR tensor framework for block-sparse tensor contraction: Types and create/destroy !! routines. #:include "dbcsr_tensor.fypp" #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) USE dbcsr_array_list_methods, ONLY: & array_list, array_offsets, create_array_list, destroy_array_list, get_array_elements, & sizes_of_arrays, sum_of_arrays, array_sublist, get_arrays, get_ith_array, array_eq_i USE dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, dbcsr_type, & ${uselist(dtype_float_param)}$ USE dbcsr_kinds, ONLY: & ${uselist(dtype_float_prec)}$, & default_string_length USE dbcsr_tas_base, ONLY: & dbcsr_tas_create, dbcsr_tas_distribution_new, & dbcsr_tas_distribution_destroy, dbcsr_tas_finalize, dbcsr_tas_get_info, & dbcsr_tas_destroy, dbcsr_tas_get_stored_coordinates, dbcsr_tas_set, dbcsr_tas_filter, & dbcsr_tas_get_num_blocks, dbcsr_tas_get_num_blocks_total, dbcsr_tas_get_data_size, dbcsr_tas_get_nze, & dbcsr_tas_get_nze_total, dbcsr_tas_clear, dbcsr_tas_get_data_type USE dbcsr_tas_types, ONLY: & dbcsr_tas_type, dbcsr_tas_distribution_type, dbcsr_tas_split_info, dbcsr_tas_mm_storage USE dbcsr_tas_mm, ONLY: dbcsr_tas_set_batched_state USE dbcsr_tensor_index, ONLY: & get_2d_indices_tensor, get_nd_indices_pgrid, create_nd_to_2d_mapping, destroy_nd_to_2d_mapping, & dbcsr_t_get_mapping_info, nd_to_2d_mapping, split_tensor_index, combine_tensor_index, combine_pgrid_index, & split_pgrid_index, ndims_mapping, ndims_mapping_row, ndims_mapping_column USE dbcsr_tas_split, ONLY: & dbcsr_tas_release_info, dbcsr_tas_info_hold, & dbcsr_tas_create_split, dbcsr_tas_get_split_info, dbcsr_tas_set_strict_split USE dbcsr_kinds, ONLY: default_string_length, int_8, dp USE dbcsr_mpiwrap, ONLY: & mp_cart_create, mp_environ, mp_dims_create, mp_comm_free, mp_comm_type USE dbcsr_tas_global, ONLY: dbcsr_tas_distribution, dbcsr_tas_rowcol_data, dbcsr_tas_default_distvec USE dbcsr_allocate_wrap, ONLY: allocate_any USE dbcsr_data_types, ONLY: dbcsr_scalar_type USE dbcsr_operations, ONLY: dbcsr_scale USE dbcsr_toollib, ONLY: sort #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_tensor_types' PUBLIC :: & blk_dims_tensor, & dbcsr_t_blk_offsets, & dbcsr_t_blk_sizes, & dbcsr_t_clear, & dbcsr_t_create, & dbcsr_t_destroy, & dbcsr_t_distribution, & dbcsr_t_distribution_destroy, & dbcsr_t_distribution_new, & dbcsr_t_distribution_new_expert, & dbcsr_t_distribution_type, & dbcsr_t_filter, & dbcsr_t_finalize, & dbcsr_t_get_data_size, & dbcsr_t_get_data_type, & dbcsr_t_get_info, & dbcsr_t_get_num_blocks, & dbcsr_t_get_num_blocks_total, & dbcsr_t_get_nze, & dbcsr_t_get_nze_total, & dbcsr_t_get_stored_coordinates, & dbcsr_t_hold, & dbcsr_t_mp_dims_create, & dbcsr_t_nd_mp_comm, & dbcsr_t_nd_mp_free, & dbcsr_t_pgrid_change_dims, & dbcsr_t_pgrid_create, & dbcsr_t_pgrid_create_expert, & dbcsr_t_pgrid_destroy, & dbcsr_t_pgrid_type, & dbcsr_t_pgrid_set_strict_split, & dbcsr_t_scale, & dbcsr_t_set, & dbcsr_t_type, & dims_tensor, & mp_environ_pgrid, & ndims_tensor, & ndims_matrix_row, & ndims_matrix_column, & dbcsr_t_nblks_local, & dbcsr_t_nblks_total, & dbcsr_t_blk_size, & dbcsr_t_max_nblks_local, & dbcsr_t_default_distvec, & dbcsr_t_contraction_storage, & dbcsr_t_copy_contraction_storage TYPE dbcsr_t_pgrid_type #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(nd_to_2d_mapping) :: nd_index_grid #else TYPE(nd_to_2d_mapping) :: nd_index_grid = nd_to_2d_mapping() #endif TYPE(mp_comm_type) :: mp_comm_2d = mp_comm_type() TYPE(dbcsr_tas_split_info), ALLOCATABLE :: tas_split_info INTEGER :: nproc = -1 END TYPE TYPE dbcsr_t_contraction_storage REAL(real_8) :: nsplit_avg = -1.0_real_8 INTEGER :: ibatch = -1 #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(array_list) :: batch_ranges #else TYPE(array_list) :: batch_ranges = array_list() #endif LOGICAL :: static = .FALSE. END TYPE TYPE dbcsr_t_type TYPE(dbcsr_tas_type), POINTER :: matrix_rep => NULL() #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(nd_to_2d_mapping) :: nd_index_blk TYPE(nd_to_2d_mapping) :: nd_index TYPE(array_list) :: blk_sizes TYPE(array_list) :: blk_offsets TYPE(array_list) :: nd_dist TYPE(dbcsr_t_pgrid_type) :: pgrid TYPE(array_list) :: blks_local #else TYPE(nd_to_2d_mapping) :: nd_index_blk = nd_to_2d_mapping() TYPE(nd_to_2d_mapping) :: nd_index = nd_to_2d_mapping() TYPE(array_list) :: blk_sizes = array_list() TYPE(array_list) :: blk_offsets = array_list() TYPE(array_list) :: nd_dist = array_list() TYPE(dbcsr_t_pgrid_type) :: pgrid = dbcsr_t_pgrid_type() TYPE(array_list) :: blks_local = array_list() #endif INTEGER, DIMENSION(:), ALLOCATABLE :: nblks_local INTEGER, DIMENSION(:), ALLOCATABLE :: nfull_local LOGICAL :: valid = .FALSE. LOGICAL :: owns_matrix = .FALSE. CHARACTER(LEN=default_string_length) :: name = "" ! lightweight reference counting for communicators: INTEGER, POINTER :: refcount => NULL() TYPE(dbcsr_t_contraction_storage), ALLOCATABLE :: contraction_storage END TYPE dbcsr_t_type TYPE dbcsr_t_distribution_type #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(dbcsr_tas_distribution_type) :: dist TYPE(dbcsr_t_pgrid_type) :: pgrid TYPE(array_list) :: nd_dist #else TYPE(dbcsr_tas_distribution_type) :: dist = dbcsr_tas_distribution_type() TYPE(dbcsr_t_pgrid_type) :: pgrid = dbcsr_t_pgrid_type() TYPE(array_list) :: nd_dist = array_list() #endif ! lightweight reference counting for communicators: INTEGER, POINTER :: refcount => NULL() END TYPE ! tas matrix distribution function object for one matrix index TYPE, EXTENDS(dbcsr_tas_distribution) :: dbcsr_tas_dist_t ! tensor dimensions only for this matrix dimension: INTEGER, DIMENSION(:), ALLOCATABLE :: dims ! grid dimensions only for this matrix dimension: INTEGER, DIMENSION(:), ALLOCATABLE :: dims_grid ! dist only for tensor dimensions belonging to this matrix dimension: #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(array_list) :: nd_dist #else TYPE(array_list) :: nd_dist = array_list() #endif CONTAINS ! map matrix index to process grid: PROCEDURE :: dist => tas_dist_t ! map process grid to matrix index: PROCEDURE :: rowcols => tas_rowcols_t END TYPE ! block size object for one matrix index TYPE, EXTENDS(dbcsr_tas_rowcol_data) :: dbcsr_tas_blk_size_t ! tensor dimensions only for this matrix dimension: INTEGER, DIMENSION(:), ALLOCATABLE :: dims ! block size only for this matrix dimension: #if defined(__GNUC__) && defined(__GNUC_MINOR__) && (TO_VERSION(9, 5) > TO_VERSION(__GNUC__, __GNUC_MINOR__)) TYPE(array_list) :: blk_size #else TYPE(array_list) :: blk_size = array_list() #endif CONTAINS PROCEDURE :: data => tas_blk_size_t END TYPE INTERFACE dbcsr_t_create MODULE PROCEDURE dbcsr_t_create_new MODULE PROCEDURE dbcsr_t_create_template MODULE PROCEDURE dbcsr_t_create_matrix END INTERFACE INTERFACE dbcsr_tas_dist_t MODULE PROCEDURE new_dbcsr_tas_dist_t END INTERFACE INTERFACE dbcsr_tas_blk_size_t MODULE PROCEDURE new_dbcsr_tas_blk_size_t END INTERFACE INTERFACE dbcsr_t_set #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_t_set_${dsuffix}$ #:endfor END INTERFACE INTERFACE dbcsr_t_filter #:for dparam, dtype, dsuffix in dtype_float_list MODULE PROCEDURE dbcsr_t_filter_${dsuffix}$ #:endfor END INTERFACE CONTAINS FUNCTION new_dbcsr_tas_dist_t(nd_dist, map_blks, map_grid, which_dim) !! Create distribution object for one matrix dimension !! \return distribution object TYPE(array_list), INTENT(IN) :: nd_dist !! arrays for distribution vectors along all dimensions TYPE(nd_to_2d_mapping), INTENT(IN) :: map_blks, map_grid !! tensor to matrix mapping object for blocks !! tensor to matrix mapping object for process grid INTEGER, INTENT(IN) :: which_dim !! for which dimension (1 or 2) distribution should be created TYPE(dbcsr_tas_dist_t) :: new_dbcsr_tas_dist_t INTEGER, DIMENSION(2) :: grid_dims INTEGER(KIND=int_8), DIMENSION(2) :: matrix_dims INTEGER, DIMENSION(:), ALLOCATABLE :: index_map IF (which_dim == 1) THEN ALLOCATE (new_dbcsr_tas_dist_t%dims(ndims_mapping_row(map_blks))) ALLOCATE (index_map(ndims_mapping_row(map_blks))) CALL dbcsr_t_get_mapping_info(map_blks, & dims_2d_i8=matrix_dims, & map1_2d=index_map, & dims1_2d=new_dbcsr_tas_dist_t%dims) ALLOCATE (new_dbcsr_tas_dist_t%dims_grid(ndims_mapping_row(map_grid))) CALL dbcsr_t_get_mapping_info(map_grid, & dims_2d=grid_dims, & dims1_2d=new_dbcsr_tas_dist_t%dims_grid) ELSEIF (which_dim == 2) THEN ALLOCATE (new_dbcsr_tas_dist_t%dims(ndims_mapping_column(map_blks))) ALLOCATE (index_map(ndims_mapping_column(map_blks))) CALL dbcsr_t_get_mapping_info(map_blks, & dims_2d_i8=matrix_dims, & map2_2d=index_map, & dims2_2d=new_dbcsr_tas_dist_t%dims) ALLOCATE (new_dbcsr_tas_dist_t%dims_grid(ndims_mapping_column(map_grid))) CALL dbcsr_t_get_mapping_info(map_grid, & dims_2d=grid_dims, & dims2_2d=new_dbcsr_tas_dist_t%dims_grid) ELSE DBCSR_ABORT("Unknown value for which_dim") END IF new_dbcsr_tas_dist_t%nd_dist = array_sublist(nd_dist, index_map) new_dbcsr_tas_dist_t%nprowcol = grid_dims(which_dim) new_dbcsr_tas_dist_t%nmrowcol = matrix_dims(which_dim) END FUNCTION FUNCTION tas_dist_t(t, rowcol) CLASS(dbcsr_tas_dist_t), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER, DIMENSION(${maxrank}$) :: ind_blk INTEGER, DIMENSION(${maxrank}$) :: dist_blk INTEGER :: tas_dist_t ind_blk(:SIZE(t%dims)) = split_tensor_index(rowcol, t%dims) dist_blk(:SIZE(t%dims)) = get_array_elements(t%nd_dist, ind_blk(:SIZE(t%dims))) tas_dist_t = combine_pgrid_index(dist_blk(:SIZE(t%dims)), t%dims_grid) END FUNCTION FUNCTION tas_rowcols_t(t, dist) CLASS(dbcsr_tas_dist_t), INTENT(IN) :: t INTEGER, INTENT(IN) :: dist INTEGER(KIND=int_8), DIMENSION(:), ALLOCATABLE :: tas_rowcols_t INTEGER, DIMENSION(${maxrank}$) :: dist_blk INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("dist")}$, ${varlist("blks")}$, blks_tmp, nd_ind INTEGER :: ${varlist("i")}$, i, iblk, iblk_count, nblks INTEGER(KIND=int_8) :: nrowcols TYPE(array_list) :: blks dist_blk(:SIZE(t%dims)) = split_pgrid_index(dist, t%dims_grid) #:for ndim in range(1, maxdim+1) IF (SIZE(t%dims) == ${ndim}$) THEN CALL get_arrays(t%nd_dist, ${varlist("dist", nmax=ndim)}$) END IF #:endfor #:for idim in range(1, maxdim+1) IF (SIZE(t%dims) .GE. ${idim}$) THEN nblks = SIZE(dist_${idim}$) ALLOCATE (blks_tmp(nblks)) iblk_count = 0 DO iblk = 1, nblks IF (dist_${idim}$ (iblk) == dist_blk(${idim}$)) THEN iblk_count = iblk_count + 1 blks_tmp(iblk_count) = iblk END IF END DO ALLOCATE (blks_${idim}$ (iblk_count)) blks_${idim}$ (:) = blks_tmp(:iblk_count) DEALLOCATE (blks_tmp) END IF #:endfor #:for ndim in range(1, maxdim+1) IF (SIZE(t%dims) == ${ndim}$) THEN CALL create_array_list(blks, ${ndim}$, ${varlist("blks", nmax=ndim)}$) END IF #:endfor nrowcols = PRODUCT(INT(sizes_of_arrays(blks), int_8)) ALLOCATE (tas_rowcols_t(nrowcols)) #:for ndim in range(1, maxdim+1) IF (SIZE(t%dims) == ${ndim}$) THEN ALLOCATE (nd_ind(${ndim}$)) i = 0 #:for idim in range(1,ndim+1) DO i_${idim}$ = 1, SIZE(blks_${idim}$) #:endfor i = i + 1 nd_ind(:) = get_array_elements(blks, [${varlist("i", nmax=ndim)}$]) tas_rowcols_t(i) = combine_tensor_index(nd_ind, t%dims) #:for idim in range(1,ndim+1) END DO #:endfor END IF #:endfor END FUNCTION FUNCTION new_dbcsr_tas_blk_size_t(blk_size, map_blks, which_dim) !! Create block size object for one matrix dimension !! \return block size object TYPE(array_list), INTENT(IN) :: blk_size !! arrays for block sizes along all dimensions TYPE(nd_to_2d_mapping), INTENT(IN) :: map_blks !! tensor to matrix mapping object for blocks INTEGER, INTENT(IN) :: which_dim !! for which dimension (1 or 2) distribution should be created INTEGER(KIND=int_8), DIMENSION(2) :: matrix_dims INTEGER, DIMENSION(:), ALLOCATABLE :: index_map TYPE(dbcsr_tas_blk_size_t) :: new_dbcsr_tas_blk_size_t IF (which_dim == 1) THEN ALLOCATE (index_map(ndims_mapping_row(map_blks))) ALLOCATE (new_dbcsr_tas_blk_size_t%dims(ndims_mapping_row(map_blks))) CALL dbcsr_t_get_mapping_info(map_blks, & dims_2d_i8=matrix_dims, & map1_2d=index_map, & dims1_2d=new_dbcsr_tas_blk_size_t%dims) ELSEIF (which_dim == 2) THEN ALLOCATE (index_map(ndims_mapping_column(map_blks))) ALLOCATE (new_dbcsr_tas_blk_size_t%dims(ndims_mapping_column(map_blks))) CALL dbcsr_t_get_mapping_info(map_blks, & dims_2d_i8=matrix_dims, & map2_2d=index_map, & dims2_2d=new_dbcsr_tas_blk_size_t%dims) ELSE DBCSR_ABORT("Unknown value for which_dim") END IF new_dbcsr_tas_blk_size_t%blk_size = array_sublist(blk_size, index_map) new_dbcsr_tas_blk_size_t%nmrowcol = matrix_dims(which_dim) new_dbcsr_tas_blk_size_t%nfullrowcol = PRODUCT(INT(sum_of_arrays(new_dbcsr_tas_blk_size_t%blk_size), & KIND=int_8)) END FUNCTION FUNCTION tas_blk_size_t(t, rowcol) CLASS(dbcsr_tas_blk_size_t), INTENT(IN) :: t INTEGER(KIND=int_8), INTENT(IN) :: rowcol INTEGER :: tas_blk_size_t INTEGER, DIMENSION(SIZE(t%dims)) :: ind_blk INTEGER, DIMENSION(SIZE(t%dims)) :: blk_size ind_blk(:) = split_tensor_index(rowcol, t%dims) blk_size(:) = get_array_elements(t%blk_size, ind_blk) tas_blk_size_t = PRODUCT(blk_size) END FUNCTION FUNCTION dbcsr_t_nd_mp_comm(comm_2d, map1_2d, map2_2d, dims_nd, dims1_nd, dims2_nd, pdims_2d, tdims, & nsplit, dimsplit) !! Create a default nd process topology that is consistent with a given 2d topology. !! Purpose: a nd tensor defined on the returned process grid can be represented as a DBCSR !! matrix with the given 2d topology. !! This is needed to enable contraction of 2 tensors (must have the same 2d process grid). !! \return with nd cartesian grid TYPE(mp_comm_type), INTENT(IN) :: comm_2d !! communicator with 2-dimensional topology INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d !! which nd-indices map to first matrix index and in which order !! which nd-indices map to second matrix index and in which order INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)), & INTENT(IN), OPTIONAL :: dims_nd !! nd dimensions INTEGER, DIMENSION(SIZE(map1_2d)), INTENT(IN), OPTIONAL :: dims1_nd INTEGER, DIMENSION(SIZE(map2_2d)), INTENT(IN), OPTIONAL :: dims2_nd INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: pdims_2d !! if comm_2d does not have a cartesian topology associated, can input dimensions with pdims_2d INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)), & INTENT(IN), OPTIONAL :: tdims !! tensor block dimensions. If present, process grid dimensions are created such that good !! load balancing is ensured even if some of the tensor dimensions are small (i.e. on the same order !! or smaller than nproc**(1/ndim) where ndim is the tensor rank) INTEGER, INTENT(IN), OPTIONAL :: nsplit, dimsplit INTEGER :: ndim1, ndim2 INTEGER :: numtask INTEGER, DIMENSION(2) :: dims_2d, task_coor INTEGER, DIMENSION(SIZE(map1_2d)) :: dims1_nd_prv INTEGER, DIMENSION(SIZE(map2_2d)) :: dims2_nd_prv INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)) :: dims_nd_prv INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_nd_mp_comm' TYPE(dbcsr_t_pgrid_type) :: dbcsr_t_nd_mp_comm CALL timeset(routineN, handle) ndim1 = SIZE(map1_2d); ndim2 = SIZE(map2_2d) IF (PRESENT(pdims_2d)) THEN dims_2d(:) = pdims_2d ELSE CALL mp_environ(numtask, dims_2d, task_coor, comm_2d) END IF IF (.NOT. PRESENT(dims_nd)) THEN dims1_nd_prv = 0; dims2_nd_prv = 0 IF (PRESENT(dims1_nd)) THEN dims1_nd_prv(:) = dims1_nd ELSE IF (PRESENT(tdims)) THEN CALL dbcsr_t_mp_dims_create(dims_2d(1), dims1_nd_prv, tdims(map1_2d)) ELSE CALL mp_dims_create(dims_2d(1), dims1_nd_prv) END IF END IF IF (PRESENT(dims2_nd)) THEN dims2_nd_prv(:) = dims2_nd ELSE IF (PRESENT(tdims)) THEN CALL dbcsr_t_mp_dims_create(dims_2d(2), dims2_nd_prv, tdims(map2_2d)) ELSE CALL mp_dims_create(dims_2d(2), dims2_nd_prv) END IF END IF dims_nd_prv(map1_2d) = dims1_nd_prv dims_nd_prv(map2_2d) = dims2_nd_prv ELSE DBCSR_ASSERT(PRODUCT(dims_nd(map1_2d)) == dims_2d(1)) DBCSR_ASSERT(PRODUCT(dims_nd(map2_2d)) == dims_2d(2)) dims_nd_prv = dims_nd END IF CALL dbcsr_t_pgrid_create_expert(comm_2d, dims_nd_prv, dbcsr_t_nd_mp_comm, & tensor_dims=tdims, map1_2d=map1_2d, map2_2d=map2_2d, nsplit=nsplit, dimsplit=dimsplit) CALL timestop(handle) END FUNCTION RECURSIVE SUBROUTINE dbcsr_t_mp_dims_create(nodes, dims, tensor_dims, lb_ratio) !! Create process grid dimensions corresponding to one dimension of the matrix representation !! of a tensor, imposing that no process grid dimension is greater than the corresponding !! tensor dimension. INTEGER, INTENT(IN) :: nodes !! Total number of nodes available for this matrix dimension INTEGER, DIMENSION(:), INTENT(INOUT) :: dims !! process grid dimension corresponding to tensor_dims INTEGER, DIMENSION(:), INTENT(IN) :: tensor_dims !! tensor dimensions REAL(real_8), INTENT(IN), OPTIONAL :: lb_ratio !! load imbalance acceptance factor INTEGER, DIMENSION(:), ALLOCATABLE :: tensor_dims_sorted, sort_indices, dims_store REAL(real_8), DIMENSION(:), ALLOCATABLE :: sort_key INTEGER :: pdims_rem, idim, pdim REAL(real_8) :: lb_ratio_prv IF (PRESENT(lb_ratio)) THEN lb_ratio_prv = lb_ratio ELSE lb_ratio_prv = 0.1_real_8 END IF CALL allocate_any(dims_store, source=dims) ! get default process grid dimensions IF (any(dims == 0)) THEN CALL mp_dims_create(nodes, dims) END IF ! sort dimensions such that problematic grid dimensions (those who should be corrected) come first ALLOCATE (sort_key(SIZE(tensor_dims))) sort_key(:) = REAL(tensor_dims, real_8)/dims CALL allocate_any(tensor_dims_sorted, source=tensor_dims) ALLOCATE (sort_indices(SIZE(sort_key))) CALL sort(sort_key, SIZE(sort_key), sort_indices) tensor_dims_sorted(:) = tensor_dims_sorted(sort_indices) dims(:) = dims(sort_indices) ! remaining number of nodes pdims_rem = nodes DO idim = 1, SIZE(tensor_dims_sorted) IF (.NOT. accept_pdims_loadbalancing(pdims_rem, dims(idim), tensor_dims_sorted(idim), lb_ratio_prv)) THEN pdim = tensor_dims_sorted(idim) DO WHILE (.NOT. accept_pdims_loadbalancing(pdims_rem, pdim, tensor_dims_sorted(idim), lb_ratio_prv)) pdim = pdim - 1 END DO dims(idim) = pdim pdims_rem = pdims_rem/dims(idim) IF (idim .NE. SIZE(tensor_dims_sorted)) THEN dims(idim + 1:) = 0 CALL mp_dims_create(pdims_rem, dims(idim + 1:)) ELSEIF (lb_ratio_prv < 0.5_real_8) THEN ! resort to a less strict load imbalance factor dims(:) = dims_store CALL dbcsr_t_mp_dims_create(nodes, dims, tensor_dims, 0.5_real_8) RETURN ELSE ! resort to default process grid dimensions dims(:) = dims_store CALL mp_dims_create(nodes, dims) RETURN END IF ELSE pdims_rem = pdims_rem/dims(idim) END IF END DO dims(sort_indices) = dims END SUBROUTINE PURE FUNCTION accept_pdims_loadbalancing(pdims_avail, pdim, tdim, lb_ratio) !! load balancing criterion whether to accept process grid dimension based on total number of !! cores and tensor dimension INTEGER, INTENT(IN) :: pdims_avail !! available process grid dimensions (total number of cores) INTEGER, INTENT(IN) :: pdim !! process grid dimension to test INTEGER, INTENT(IN) :: tdim !! tensor dimension corresponding to pdim REAL(real_8), INTENT(IN) :: lb_ratio !! load imbalance acceptance factor LOGICAL :: accept_pdims_loadbalancing accept_pdims_loadbalancing = .FALSE. IF (MOD(pdims_avail, pdim) == 0) THEN IF (REAL(tdim, real_8)*lb_ratio < REAL(pdim, real_8)) THEN IF (MOD(tdim, pdim) == 0) accept_pdims_loadbalancing = .TRUE. ELSE accept_pdims_loadbalancing = .TRUE. END IF END IF END FUNCTION SUBROUTINE dbcsr_t_nd_mp_free(mp_comm) !! Release the MPI communicator. TYPE(mp_comm_type), INTENT(INOUT) :: mp_comm CALL mp_comm_free(mp_comm) END SUBROUTINE dbcsr_t_nd_mp_free SUBROUTINE dbcsr_t_distribution_new(dist, pgrid, ${varlist("nd_dist")}$) !! Create a tensor distribution. TYPE(dbcsr_t_distribution_type), INTENT(OUT) :: dist TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid !! process grid INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("nd_dist")}$ !! distribution vectors for all tensor dimensions INTEGER, DIMENSION(ndims_mapping_row(pgrid%nd_index_grid)) :: map1_2d INTEGER, DIMENSION(ndims_mapping_column(pgrid%nd_index_grid)) :: map2_2d INTEGER :: ndims CALL dbcsr_t_get_mapping_info(pgrid%nd_index_grid, map1_2d=map1_2d, map2_2d=map2_2d, ndim_nd=ndims) CALL dbcsr_t_distribution_new_expert(dist, pgrid, map1_2d, map2_2d, ${varlist("nd_dist")}$) END SUBROUTINE SUBROUTINE dbcsr_t_distribution_new_expert(dist, pgrid, map1_2d, map2_2d, ${varlist("nd_dist")}$, own_comm) !! Create a tensor distribution. TYPE(dbcsr_t_distribution_type), INTENT(OUT) :: dist TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid !! process grid INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d !! which nd-indices map to first matrix index and in which order INTEGER, DIMENSION(:), INTENT(IN) :: map2_2d !! which nd-indices map to second matrix index and in which order INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("nd_dist")}$ LOGICAL, INTENT(IN), OPTIONAL :: own_comm !! whether distribution should own communicator INTEGER :: ndims TYPE(mp_comm_type) :: comm_2d INTEGER, DIMENSION(2) :: pdims_2d_check, & pdims_2d, task_coor_2d INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)) :: dims, nblks_nd, task_coor LOGICAL, DIMENSION(2) :: periods_2d TYPE(array_list) :: nd_dist TYPE(nd_to_2d_mapping) :: map_blks, map_grid INTEGER :: handle TYPE(dbcsr_tas_dist_t) :: row_dist_obj, col_dist_obj TYPE(dbcsr_t_pgrid_type) :: pgrid_prv LOGICAL :: need_pgrid_remap INTEGER, DIMENSION(ndims_mapping_row(pgrid%nd_index_grid)) :: map1_2d_check INTEGER, DIMENSION(ndims_mapping_column(pgrid%nd_index_grid)) :: map2_2d_check CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_distribution_new' CALL timeset(routineN, handle) ndims = SIZE(map1_2d) + SIZE(map2_2d) DBCSR_ASSERT(ndims .GE. 2 .AND. ndims .LE. ${maxdim}$) CALL create_array_list(nd_dist, ndims, ${varlist("nd_dist")}$) nblks_nd(:) = sizes_of_arrays(nd_dist) need_pgrid_remap = .TRUE. IF (PRESENT(own_comm)) THEN CALL dbcsr_t_get_mapping_info(pgrid%nd_index_grid, map1_2d=map1_2d_check, map2_2d=map2_2d_check) IF (own_comm) THEN IF (.NOT. array_eq_i(map1_2d_check, map1_2d) .OR. .NOT. array_eq_i(map2_2d_check, map2_2d)) THEN DBCSR_ABORT("map1_2d / map2_2d are not consistent with pgrid") END IF pgrid_prv = pgrid need_pgrid_remap = .FALSE. END IF END IF IF (need_pgrid_remap) CALL dbcsr_t_pgrid_remap(pgrid, map1_2d, map2_2d, pgrid_prv) ! check that 2d process topology is consistent with nd topology. CALL mp_environ_pgrid(pgrid_prv, dims, task_coor) ! process grid index mapping CALL create_nd_to_2d_mapping(map_grid, dims, map1_2d, map2_2d, base=0, col_major=.FALSE.) ! blk index mapping CALL create_nd_to_2d_mapping(map_blks, nblks_nd, map1_2d, map2_2d) row_dist_obj = dbcsr_tas_dist_t(nd_dist, map_blks, map_grid, 1) col_dist_obj = dbcsr_tas_dist_t(nd_dist, map_blks, map_grid, 2) CALL dbcsr_t_get_mapping_info(map_grid, dims_2d=pdims_2d) comm_2d = pgrid_prv%mp_comm_2d CALL mp_environ(comm_2d, 2, pdims_2d_check, task_coor_2d, periods_2d) IF (ANY(pdims_2d_check .NE. pdims_2d)) THEN DBCSR_ABORT("inconsistent process grid dimensions") END IF IF (ALLOCATED(pgrid_prv%tas_split_info)) THEN CALL dbcsr_tas_distribution_new(dist%dist, comm_2d, row_dist_obj, col_dist_obj, split_info=pgrid_prv%tas_split_info) ELSE CALL dbcsr_tas_distribution_new(dist%dist, comm_2d, row_dist_obj, col_dist_obj) ALLOCATE (pgrid_prv%tas_split_info, SOURCE=dist%dist%info) CALL dbcsr_tas_info_hold(pgrid_prv%tas_split_info) END IF dist%nd_dist = nd_dist dist%pgrid = pgrid_prv ALLOCATE (dist%refcount) dist%refcount = 1 CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_distribution_destroy(dist) !! Destroy tensor distribution TYPE(dbcsr_t_distribution_type), INTENT(INOUT) :: dist INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_distribution_destroy' LOGICAL :: abort CALL timeset(routineN, handle) CALL dbcsr_tas_distribution_destroy(dist%dist) CALL destroy_array_list(dist%nd_dist) abort = .FALSE. IF (.NOT. ASSOCIATED(dist%refcount)) THEN abort = .TRUE. ELSEIF (dist%refcount < 1) THEN abort = .TRUE. END IF IF (abort) THEN DBCSR_ABORT("can not destroy non-existing tensor distribution") END IF dist%refcount = dist%refcount - 1 IF (dist%refcount == 0) THEN CALL dbcsr_t_pgrid_destroy(dist%pgrid) DEALLOCATE (dist%refcount) ELSE CALL dbcsr_t_pgrid_destroy(dist%pgrid, keep_comm=.TRUE.) END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_distribution_hold(dist) !! reference counting for distribution (only needed for communicator handle that must be freed !! when no longer needed) TYPE(dbcsr_t_distribution_type), INTENT(IN) :: dist INTEGER, POINTER :: ref IF (dist%refcount < 1) THEN DBCSR_ABORT("can not hold non-existing tensor distribution") END IF ref => dist%refcount ref = ref + 1 END SUBROUTINE FUNCTION dbcsr_t_distribution(tensor) !! get distribution from tensor !! \return distribution TYPE(dbcsr_t_type), INTENT(IN) :: tensor TYPE(dbcsr_t_distribution_type) :: dbcsr_t_distribution CALL dbcsr_tas_get_info(tensor%matrix_rep, distribution=dbcsr_t_distribution%dist) dbcsr_t_distribution%pgrid = tensor%pgrid dbcsr_t_distribution%nd_dist = tensor%nd_dist dbcsr_t_distribution%refcount => dbcsr_t_distribution%refcount END FUNCTION SUBROUTINE dbcsr_t_create_new(tensor, name, dist, map1_2d, map2_2d, data_type, & ${varlist("blk_size")}$) !! create a tensor. !! For performance, the arguments map1_2d and map2_2d (controlling matrix representation of tensor) should be !! consistent with the the contraction to be performed (see documentation of dbcsr_t_contract). TYPE(dbcsr_t_type), INTENT(OUT) :: tensor CHARACTER(len=*), INTENT(IN) :: name TYPE(dbcsr_t_distribution_type), INTENT(INOUT) :: dist INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d !! which nd-indices to map to first 2d index and in which order INTEGER, DIMENSION(:), INTENT(IN) :: map2_2d !! which nd-indices to map to first 2d index and in which order INTEGER, INTENT(IN), OPTIONAL :: data_type INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: ${varlist("blk_size")}$ !! blk sizes in each dimension INTEGER :: ndims INTEGER(KIND=int_8), DIMENSION(2) :: dims_2d INTEGER, DIMENSION(SIZE(map1_2d) + SIZE(map2_2d)) :: dims, pdims, task_coor TYPE(dbcsr_tas_blk_size_t) :: col_blk_size_obj, row_blk_size_obj TYPE(dbcsr_t_distribution_type) :: dist_new TYPE(array_list) :: blk_size, blks_local TYPE(nd_to_2d_mapping) :: map INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_create_new' INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("blks_local")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("dist")}$ INTEGER :: iblk_count, iblk INTEGER, DIMENSION(:), ALLOCATABLE :: nblks_local, nfull_local CALL timeset(routineN, handle) ndims = SIZE(map1_2d) + SIZE(map2_2d) CALL create_array_list(blk_size, ndims, ${varlist("blk_size")}$) dims = sizes_of_arrays(blk_size) CALL create_nd_to_2d_mapping(map, dims, map1_2d, map2_2d) CALL dbcsr_t_get_mapping_info(map, dims_2d_i8=dims_2d) row_blk_size_obj = dbcsr_tas_blk_size_t(blk_size, map, 1) col_blk_size_obj = dbcsr_tas_blk_size_t(blk_size, map, 2) CALL dbcsr_t_distribution_remap(dist, map1_2d, map2_2d, dist_new) ALLOCATE (tensor%matrix_rep) CALL dbcsr_tas_create(matrix=tensor%matrix_rep, & name=TRIM(name)//" matrix", & dist=dist_new%dist, & row_blk_size=row_blk_size_obj, & col_blk_size=col_blk_size_obj, & data_type=data_type) tensor%owns_matrix = .TRUE. tensor%nd_index_blk = map tensor%name = name CALL dbcsr_tas_finalize(tensor%matrix_rep) CALL destroy_nd_to_2d_mapping(map) ! map element-wise tensor index CALL create_nd_to_2d_mapping(map, sum_of_arrays(blk_size), map1_2d, map2_2d) tensor%nd_index = map tensor%blk_sizes = blk_size CALL mp_environ_pgrid(dist_new%pgrid, pdims, task_coor) #:for ndim in range(1, maxdim+1) IF (ndims == ${ndim}$) THEN CALL get_arrays(dist_new%nd_dist, ${varlist("dist", nmax=ndim)}$) END IF #:endfor ALLOCATE (nblks_local(ndims)) ALLOCATE (nfull_local(ndims)) nfull_local(:) = 0 #:for idim in range(1, maxdim+1) IF (ndims .GE. ${idim}$) THEN nblks_local(${idim}$) = COUNT(dist_${idim}$ == task_coor(${idim}$)) ALLOCATE (blks_local_${idim}$ (nblks_local(${idim}$))) iblk_count = 0 DO iblk = 1, SIZE(dist_${idim}$) IF (dist_${idim}$ (iblk) == task_coor(${idim}$)) THEN iblk_count = iblk_count + 1 blks_local_${idim}$ (iblk_count) = iblk nfull_local(${idim}$) = nfull_local(${idim}$) + blk_size_${idim}$ (iblk) END IF END DO END IF #:endfor #:for ndim in range(1, maxdim+1) IF (ndims == ${ndim}$) THEN CALL create_array_list(blks_local, ${ndim}$, ${varlist("blks_local", nmax=ndim)}$) END IF #:endfor ALLOCATE (tensor%nblks_local(ndims)) ALLOCATE (tensor%nfull_local(ndims)) tensor%nblks_local(:) = nblks_local tensor%nfull_local(:) = nfull_local tensor%blks_local = blks_local tensor%nd_dist = dist_new%nd_dist tensor%pgrid = dist_new%pgrid CALL dbcsr_t_distribution_hold(dist_new) tensor%refcount => dist_new%refcount CALL dbcsr_t_distribution_destroy(dist_new) CALL array_offsets(tensor%blk_sizes, tensor%blk_offsets) tensor%valid = .TRUE. CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_hold(tensor) !! reference counting for tensors (only needed for communicator handle that must be freed !! when no longer needed) TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, POINTER :: ref IF (tensor%refcount < 1) THEN DBCSR_ABORT("can not hold non-existing tensor") END IF ref => tensor%refcount ref = ref + 1 END SUBROUTINE SUBROUTINE dbcsr_t_create_template(tensor_in, tensor, name, dist, map1_2d, map2_2d, data_type) !! create a tensor from template TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor CHARACTER(len=*), INTENT(IN), OPTIONAL :: name TYPE(dbcsr_t_distribution_type), & INTENT(INOUT), OPTIONAL :: dist INTEGER, DIMENSION(:), INTENT(IN), & OPTIONAL :: map1_2d, map2_2d INTEGER, INTENT(IN), OPTIONAL :: data_type INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_create_template' INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("bsize")}$ INTEGER, DIMENSION(:), ALLOCATABLE :: map1_2d_prv, map2_2d_prv CHARACTER(len=default_string_length) :: name_prv TYPE(dbcsr_t_distribution_type) :: dist_prv INTEGER :: data_type_prv CALL timeset(routineN, handle) IF (PRESENT(dist) .OR. PRESENT(map1_2d) .OR. PRESENT(map2_2d)) THEN ! need to create matrix representation from scratch IF (PRESENT(dist)) THEN dist_prv = dist ELSE dist_prv = dbcsr_t_distribution(tensor_in) END IF IF (PRESENT(map1_2d) .AND. PRESENT(map2_2d)) THEN CALL allocate_any(map1_2d_prv, source=map1_2d) CALL allocate_any(map2_2d_prv, source=map2_2d) ELSE ALLOCATE (map1_2d_prv(ndims_matrix_row(tensor_in))) ALLOCATE (map2_2d_prv(ndims_matrix_column(tensor_in))) CALL dbcsr_t_get_mapping_info(tensor_in%nd_index_blk, map1_2d=map1_2d_prv, map2_2d=map2_2d_prv) END IF IF (PRESENT(name)) THEN name_prv = name ELSE name_prv = tensor_in%name END IF IF (PRESENT(data_type)) THEN data_type_prv = data_type ELSE data_type_prv = dbcsr_t_get_data_type(tensor_in) END IF #:for ndim in range(1, maxdim+1) IF (ndims_tensor(tensor_in) == ${ndim}$) THEN CALL get_arrays(tensor_in%blk_sizes, ${varlist("bsize", nmax=ndim)}$) CALL dbcsr_t_create(tensor, name_prv, dist_prv, map1_2d_prv, map2_2d_prv, & data_type_prv, ${varlist("bsize", nmax=ndim)}$) END IF #:endfor ELSE ! create matrix representation from template ALLOCATE (tensor%matrix_rep) IF (.NOT. PRESENT(name)) THEN CALL dbcsr_tas_create(tensor_in%matrix_rep, tensor%matrix_rep, & name=TRIM(tensor_in%name)//" matrix", data_type=data_type) ELSE CALL dbcsr_tas_create(tensor_in%matrix_rep, tensor%matrix_rep, name=TRIM(name)//" matrix", data_type=data_type) END IF tensor%owns_matrix = .TRUE. CALL dbcsr_tas_finalize(tensor%matrix_rep) tensor%nd_index_blk = tensor_in%nd_index_blk tensor%nd_index = tensor_in%nd_index tensor%blk_sizes = tensor_in%blk_sizes tensor%blk_offsets = tensor_in%blk_offsets tensor%nd_dist = tensor_in%nd_dist tensor%blks_local = tensor_in%blks_local ALLOCATE (tensor%nblks_local(ndims_tensor(tensor_in))) tensor%nblks_local(:) = tensor_in%nblks_local ALLOCATE (tensor%nfull_local(ndims_tensor(tensor_in))) tensor%nfull_local(:) = tensor_in%nfull_local tensor%pgrid = tensor_in%pgrid tensor%refcount => tensor_in%refcount CALL dbcsr_t_hold(tensor) tensor%valid = .TRUE. IF (PRESENT(name)) THEN tensor%name = name ELSE tensor%name = tensor_in%name END IF END IF CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_create_matrix(matrix_in, tensor, order, name) !! Create 2-rank tensor from matrix. TYPE(dbcsr_type), INTENT(IN) :: matrix_in TYPE(dbcsr_t_type), INTENT(OUT) :: tensor INTEGER, DIMENSION(2), INTENT(IN), OPTIONAL :: order CHARACTER(len=*), INTENT(IN), OPTIONAL :: name CHARACTER(len=default_string_length) :: name_in INTEGER, DIMENSION(2) :: order_in INTEGER :: comm_2d_handle, data_type TYPE(dbcsr_distribution_type) :: matrix_dist TYPE(dbcsr_t_distribution_type) :: dist INTEGER, DIMENSION(:), POINTER :: row_blk_size, col_blk_size INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_create_matrix' TYPE(dbcsr_t_pgrid_type) :: comm_nd INTEGER, DIMENSION(2) :: pdims_2d TYPE(mp_comm_type) :: comm_2d CALL timeset(routineN, handle) NULLIFY (row_blk_size, col_blk_size, col_dist, row_dist) IF (PRESENT(name)) THEN name_in = name ELSE CALL dbcsr_get_info(matrix_in, name=name_in) END IF IF (PRESENT(order)) THEN order_in = order ELSE order_in = [1, 2] END IF CALL dbcsr_get_info(matrix_in, distribution=matrix_dist) CALL dbcsr_distribution_get(matrix_dist, group=comm_2d_handle, row_dist=row_dist, col_dist=col_dist, & nprows=pdims_2d(1), npcols=pdims_2d(2)) CALL comm_2d%set_handle(comm_2d_handle) comm_nd = dbcsr_t_nd_mp_comm(comm_2d, [order_in(1)], [order_in(2)], pdims_2d=pdims_2d) CALL dbcsr_t_distribution_new_expert( & dist, & comm_nd, & [order_in(1)], [order_in(2)], & row_dist, col_dist, own_comm=.TRUE.) CALL dbcsr_get_info(matrix_in, & data_type=data_type, & row_blk_size=row_blk_size, & col_blk_size=col_blk_size) CALL dbcsr_t_create_new(tensor, name_in, dist, & [order_in(1)], [order_in(2)], & data_type, & row_blk_size, & col_blk_size) CALL dbcsr_t_distribution_destroy(dist) CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_destroy(tensor) !! Destroy a tensor TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor INTEGER :: handle CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_destroy' LOGICAL :: abort CALL timeset(routineN, handle) IF (tensor%owns_matrix) THEN CALL dbcsr_tas_destroy(tensor%matrix_rep) DEALLOCATE (tensor%matrix_rep) ELSE NULLIFY (tensor%matrix_rep) END IF tensor%owns_matrix = .FALSE. CALL destroy_nd_to_2d_mapping(tensor%nd_index_blk) CALL destroy_nd_to_2d_mapping(tensor%nd_index) !CALL destroy_nd_to_2d_mapping(tensor%nd_index_grid) CALL destroy_array_list(tensor%blk_sizes) CALL destroy_array_list(tensor%blk_offsets) CALL destroy_array_list(tensor%nd_dist) CALL destroy_array_list(tensor%blks_local) DEALLOCATE (tensor%nblks_local, tensor%nfull_local) abort = .FALSE. IF (.NOT. ASSOCIATED(tensor%refcount)) THEN abort = .TRUE. ELSEIF (tensor%refcount < 1) THEN abort = .TRUE. END IF IF (abort) THEN DBCSR_ABORT("can not destroy non-existing tensor") END IF tensor%refcount = tensor%refcount - 1 IF (tensor%refcount == 0) THEN CALL dbcsr_t_pgrid_destroy(tensor%pgrid) !CALL mp_comm_free(tensor%comm_2d) !CALL mp_comm_free(tensor%comm_nd) DEALLOCATE (tensor%refcount) ELSE CALL dbcsr_t_pgrid_destroy(tensor%pgrid, keep_comm=.TRUE.) END IF tensor%valid = .FALSE. tensor%name = "" CALL timestop(handle) END SUBROUTINE PURE FUNCTION dbcsr_t_nblks_total(tensor, idim) !! total numbers of blocks along dimension idim TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, INTENT(IN) :: idim INTEGER :: dbcsr_t_nblks_total IF (idim > ndims_tensor(tensor)) THEN dbcsr_t_nblks_total = 0 ELSE dbcsr_t_nblks_total = tensor%nd_index_blk%dims_nd(idim) END IF END FUNCTION PURE FUNCTION dbcsr_t_nblks_local(tensor, idim) !! local number of blocks along dimension idim TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, INTENT(IN) :: idim INTEGER :: dbcsr_t_nblks_local IF (idim > ndims_tensor(tensor)) THEN dbcsr_t_nblks_local = 0 ELSE dbcsr_t_nblks_local = tensor%nblks_local(idim) END IF END FUNCTION PURE FUNCTION ndims_tensor(tensor) !! tensor rank TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: ndims_tensor ndims_tensor = tensor%nd_index%ndim_nd END FUNCTION SUBROUTINE dims_tensor(tensor, dims) !! tensor dimensions TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(OUT) :: dims DBCSR_ASSERT(tensor%valid) dims = tensor%nd_index%dims_nd END SUBROUTINE SUBROUTINE blk_dims_tensor(tensor, dims) !! tensor block dimensions TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(OUT) :: dims DBCSR_ASSERT(tensor%valid) dims = tensor%nd_index_blk%dims_nd END SUBROUTINE FUNCTION dbcsr_t_get_data_type(tensor) RESULT(data_type) !! tensor data type TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: data_type data_type = dbcsr_tas_get_data_type(tensor%matrix_rep) END FUNCTION SUBROUTINE dbcsr_t_blk_sizes(tensor, ind, blk_size) !! Size of tensor block TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(OUT) :: blk_size blk_size(:) = get_array_elements(tensor%blk_sizes, ind) END SUBROUTINE SUBROUTINE dbcsr_t_blk_offsets(tensor, ind, blk_offset) !! offset of tensor block TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind !! block index INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(OUT) :: blk_offset !! block offset DBCSR_ASSERT(tensor%valid) blk_offset(:) = get_array_elements(tensor%blk_offsets, ind) END SUBROUTINE SUBROUTINE dbcsr_t_get_stored_coordinates(tensor, ind_nd, processor) !! Generalization of dbcsr_get_stored_coordinates for tensors. TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind_nd INTEGER, INTENT(OUT) :: processor INTEGER(KIND=int_8), DIMENSION(2) :: ind_2d ind_2d(:) = get_2d_indices_tensor(tensor%nd_index_blk, ind_nd) CALL dbcsr_tas_get_stored_coordinates(tensor%matrix_rep, ind_2d(1), ind_2d(2), processor) END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_create(mp_comm, dims, pgrid, tensor_dims) TYPE(mp_comm_type), INTENT(IN) :: mp_comm INTEGER, DIMENSION(:), INTENT(INOUT) :: dims TYPE(dbcsr_t_pgrid_type), INTENT(OUT) :: pgrid INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: tensor_dims INTEGER, DIMENSION(:), ALLOCATABLE :: map1_2d, map2_2d INTEGER :: i, ndims ndims = SIZE(dims) ALLOCATE (map1_2d(ndims/2)) ALLOCATE (map2_2d(ndims - ndims/2)) map1_2d(:) = (/(i, i=1, SIZE(map1_2d))/) map2_2d(:) = (/(i, i=SIZE(map1_2d) + 1, SIZE(map1_2d) + SIZE(map2_2d))/) CALL dbcsr_t_pgrid_create_expert(mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims) END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_create_expert(mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims, nsplit, dimsplit) !! Create an n-dimensional process grid. !! We can not use a n-dimensional MPI cartesian grid for tensors since the mapping between !! n-dim. and 2-dim. index allows for an arbitrary reordering of tensor index. Therefore we can not !! use n-dim. MPI Cartesian grid because it may not be consistent with the respective 2d grid. !! The 2d Cartesian MPI grid is the reference grid (since tensor data is stored as DBCSR matrix) !! and this routine creates an object that is a n-dim. interface to this grid. !! map1_2d and map2_2d don't need to be specified (correctly), grid may be redefined in dbcsr_t_distribution_new !! Note that pgrid is equivalent to a MPI cartesian grid only if map1_2d and map2_2d don't reorder indices !! (which is the case if [map1_2d, map2_2d] == [1, 2, ..., ndims]). Otherwise the mapping of grid !! coordinates to processes depends on the ordering of the indices and is not equivalent to a MPI !! cartesian grid. TYPE(mp_comm_type), INTENT(IN) :: mp_comm !! simple MPI Communicator INTEGER, DIMENSION(:), INTENT(INOUT) :: dims !! grid dimensions - if entries are 0, dimensions are chosen automatically. TYPE(dbcsr_t_pgrid_type), INTENT(OUT) :: pgrid !! n-dimensional grid object INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d !! which nd-indices map to first matrix index and in which order !! which nd-indices map to first matrix index and in which order INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: tensor_dims !! tensor block dimensions. If present, process grid dimensions are created such that good !! load balancing is ensured even if some of the tensor dimensions are small (i.e. on the same order !! or smaller than nproc**(1/ndim) where ndim is the tensor rank) INTEGER, INTENT(IN), OPTIONAL :: nsplit, dimsplit !! impose a constant split factor !! which matrix dimension to split INTEGER :: nproc, iproc, ndims, handle INTEGER, DIMENSION(2) :: pdims_2d, pos TYPE(dbcsr_tas_split_info) :: info CHARACTER(LEN=*), PARAMETER :: routineN = 'dbcsr_t_pgrid_create' CALL timeset(routineN, handle) ndims = SIZE(dims) CALL mp_environ(nproc, iproc, mp_comm) IF (ANY(dims == 0)) THEN IF (.NOT. PRESENT(tensor_dims)) THEN CALL mp_dims_create(nproc, dims) ELSE CALL dbcsr_t_mp_dims_create(nproc, dims, tensor_dims) END IF END IF CALL create_nd_to_2d_mapping(pgrid%nd_index_grid, dims, map1_2d, map2_2d, base=0, col_major=.FALSE.) CALL dbcsr_t_get_mapping_info(pgrid%nd_index_grid, dims_2d=pdims_2d) CALL mp_cart_create(mp_comm, 2, pdims_2d, pos, pgrid%mp_comm_2d) IF (PRESENT(nsplit)) THEN DBCSR_ASSERT(PRESENT(dimsplit)) CALL dbcsr_tas_create_split(info, pgrid%mp_comm_2d, dimsplit, nsplit, opt_nsplit=.FALSE.) ALLOCATE (pgrid%tas_split_info, SOURCE=info) END IF ! store number of MPI ranks because we need it for PURE function dbcsr_t_max_nblks_local pgrid%nproc = nproc CALL timestop(handle) END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_destroy(pgrid, keep_comm) !! destroy process grid TYPE(dbcsr_t_pgrid_type), INTENT(INOUT) :: pgrid LOGICAL, INTENT(IN), OPTIONAL :: keep_comm !! if .TRUE. communicator is not freed LOGICAL :: keep_comm_prv IF (PRESENT(keep_comm)) THEN keep_comm_prv = keep_comm ELSE keep_comm_prv = .FALSE. END IF IF (.NOT. keep_comm_prv) CALL mp_comm_free(pgrid%mp_comm_2d) CALL destroy_nd_to_2d_mapping(pgrid%nd_index_grid) IF (ALLOCATED(pgrid%tas_split_info) .AND. .NOT. keep_comm_prv) THEN CALL dbcsr_tas_release_info(pgrid%tas_split_info) DEALLOCATE (pgrid%tas_split_info) END IF END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_set_strict_split(pgrid) !! freeze current split factor such that it is never changed during contraction TYPE(dbcsr_t_pgrid_type), INTENT(INOUT) :: pgrid IF (ALLOCATED(pgrid%tas_split_info)) CALL dbcsr_tas_set_strict_split(pgrid%tas_split_info) END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_remap(pgrid_in, map1_2d, map2_2d, pgrid_out) !! remap a process grid (needed when mapping between tensor and matrix index is changed) TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid_in INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d !! new mapping !! new mapping TYPE(dbcsr_t_pgrid_type), INTENT(OUT) :: pgrid_out INTEGER, DIMENSION(:), ALLOCATABLE :: dims INTEGER, DIMENSION(ndims_mapping_row(pgrid_in%nd_index_grid)) :: map1_2d_old INTEGER, DIMENSION(ndims_mapping_column(pgrid_in%nd_index_grid)) :: map2_2d_old ALLOCATE (dims(SIZE(map1_2d) + SIZE(map2_2d))) CALL dbcsr_t_get_mapping_info(pgrid_in%nd_index_grid, dims_nd=dims, map1_2d=map1_2d_old, map2_2d=map2_2d_old) CALL dbcsr_t_pgrid_create_expert(pgrid_in%mp_comm_2d, dims, pgrid_out, map1_2d=map1_2d, map2_2d=map2_2d) IF (array_eq_i(map1_2d_old, map1_2d) .AND. array_eq_i(map2_2d_old, map2_2d)) THEN IF (ALLOCATED(pgrid_in%tas_split_info)) THEN ALLOCATE (pgrid_out%tas_split_info, SOURCE=pgrid_in%tas_split_info) CALL dbcsr_tas_info_hold(pgrid_out%tas_split_info) END IF END IF END SUBROUTINE SUBROUTINE dbcsr_t_pgrid_change_dims(pgrid, pdims) !! change dimensions of an existing process grid. TYPE(dbcsr_t_pgrid_type), INTENT(INOUT) :: pgrid !! process grid to be changed INTEGER, DIMENSION(:), INTENT(INOUT) :: pdims !! new process grid dimensions, should all be set > 0 TYPE(dbcsr_t_pgrid_type) :: pgrid_tmp INTEGER :: nsplit, dimsplit INTEGER, DIMENSION(ndims_mapping_row(pgrid%nd_index_grid)) :: map1_2d INTEGER, DIMENSION(ndims_mapping_column(pgrid%nd_index_grid)) :: map2_2d TYPe(nd_to_2d_mapping) :: nd_index_grid INTEGER, DIMENSION(2) :: pdims_2d DBCSR_ASSERT(ALL(pdims > 0)) CALL dbcsr_tas_get_split_info(pgrid%tas_split_info, nsplit=nsplit, split_rowcol=dimsplit) CALL dbcsr_t_get_mapping_info(pgrid%nd_index_grid, map1_2d=map1_2d, map2_2d=map2_2d) CALL create_nd_to_2d_mapping(nd_index_grid, pdims, map1_2d, map2_2d, base=0, col_major=.FALSE.) CALL dbcsr_t_get_mapping_info(nd_index_grid, dims_2d=pdims_2d) IF (MOD(pdims_2d(dimsplit), nsplit) == 0) THEN CALL dbcsr_t_pgrid_create_expert(pgrid%mp_comm_2d, pdims, pgrid_tmp, map1_2d=map1_2d, map2_2d=map2_2d, & nsplit=nsplit, dimsplit=dimsplit) ELSE CALL dbcsr_t_pgrid_create_expert(pgrid%mp_comm_2d, pdims, pgrid_tmp, map1_2d=map1_2d, map2_2d=map2_2d) END IF CALL dbcsr_t_pgrid_destroy(pgrid) pgrid = pgrid_tmp END SUBROUTINE SUBROUTINE dbcsr_t_distribution_remap(dist_in, map1_2d, map2_2d, dist_out) TYPE(dbcsr_t_distribution_type), INTENT(IN) :: dist_in INTEGER, DIMENSION(:), INTENT(IN) :: map1_2d, map2_2d TYPE(dbcsr_t_distribution_type), INTENT(OUT) :: dist_out INTEGER, DIMENSION(:), ALLOCATABLE :: ${varlist("dist")}$ INTEGER :: ndims ndims = SIZE(map1_2d) + SIZE(map2_2d) #:for ndim in range(1, maxdim+1) IF (ndims == ${ndim}$) THEN CALL get_arrays(dist_in%nd_dist, ${varlist("dist", nmax=ndim)}$) CALL dbcsr_t_distribution_new_expert(dist_out, dist_in%pgrid, map1_2d, map2_2d, ${varlist("dist", nmax=ndim)}$) END IF #:endfor END SUBROUTINE SUBROUTINE mp_environ_pgrid(pgrid, dims, task_coor) !! as mp_environ but for special pgrid type TYPE(dbcsr_t_pgrid_type), INTENT(IN) :: pgrid INTEGER, DIMENSION(ndims_mapping(pgrid%nd_index_grid)), INTENT(OUT) :: dims INTEGER, DIMENSION(ndims_mapping(pgrid%nd_index_grid)), INTENT(OUT) :: task_coor INTEGER, DIMENSION(2) :: dims_2d, task_coor_2d INTEGER :: nproc CALL mp_environ(nproc, dims_2d, task_coor_2d, pgrid%mp_comm_2d) CALL mp_environ(nproc, dims_2d, task_coor_2d, pgrid%mp_comm_2d) CALL dbcsr_t_get_mapping_info(pgrid%nd_index_grid, dims_nd=dims) task_coor = get_nd_indices_pgrid(pgrid%nd_index_grid, task_coor_2d) END SUBROUTINE #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_t_set_${dsuffix}$ (tensor, alpha) !! As dbcsr_set TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor ${dtype}$, INTENT(IN) :: alpha CALL dbcsr_tas_set(tensor%matrix_rep, alpha) END SUBROUTINE #:endfor #:for dparam, dtype, dsuffix in dtype_float_list SUBROUTINE dbcsr_t_filter_${dsuffix}$ (tensor, eps, method, use_absolute) !! As dbcsr_filter TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor ${dtype}$, INTENT(IN) :: eps INTEGER, INTENT(IN), OPTIONAL :: method LOGICAL, INTENT(IN), OPTIONAL :: use_absolute CALL dbcsr_tas_filter(tensor%matrix_rep, eps, method, use_absolute) END SUBROUTINE #:endfor SUBROUTINE dbcsr_t_get_info(tensor, nblks_total, & nfull_total, & nblks_local, & nfull_local, & pdims, & my_ploc, & ${varlist("blks_local")}$, & ${varlist("proc_dist")}$, & ${varlist("blk_size")}$, & ${varlist("blk_offset")}$, & distribution, & name, & data_type) !! As dbcsr_get_info but for tensors TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: nblks_total !! number of blocks along each dimension INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: nfull_total !! number of elements along each dimension INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: nblks_local !! local number of blocks along each dimension INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: nfull_local !! local number of elements along each dimension INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: my_ploc !! process coordinates in process grid INTEGER, INTENT(OUT), OPTIONAL, DIMENSION(ndims_tensor(tensor)) :: pdims !! process grid dimensions #:for idim in range(1, maxdim+1) INTEGER, DIMENSION(dbcsr_t_nblks_local(tensor, ${idim}$)), INTENT(OUT), OPTIONAL :: blks_local_${idim}$ !! local blocks along dimension ${idim}$ INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)), INTENT(OUT), OPTIONAL :: proc_dist_${idim}$ !! distribution along dimension ${idim}$ INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)), INTENT(OUT), OPTIONAL :: blk_size_${idim}$ !! block sizes along dimension ${idim}$ INTEGER, DIMENSION(dbcsr_t_nblks_total(tensor, ${idim}$)), INTENT(OUT), OPTIONAL :: blk_offset_${idim}$ !! block offsets along dimension ${idim}$ #:endfor TYPE(dbcsr_t_distribution_type), INTENT(OUT), OPTIONAL :: distribution !! distribution object CHARACTER(len=*), INTENT(OUT), OPTIONAL :: name !! name of tensor INTEGER, INTENT(OUT), OPTIONAL :: data_type !! data type of tensor INTEGER, DIMENSION(ndims_tensor(tensor)) :: pdims_tmp, my_ploc_tmp IF (PRESENT(nblks_total)) CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, dims_nd=nblks_total) IF (PRESENT(nfull_total)) CALL dbcsr_t_get_mapping_info(tensor%nd_index, dims_nd=nfull_total) IF (PRESENT(nblks_local)) nblks_local(:) = tensor%nblks_local IF (PRESENT(nfull_local)) nfull_local(:) = tensor%nfull_local IF (PRESENT(my_ploc) .OR. PRESENT(pdims)) CALL mp_environ_pgrid(tensor%pgrid, pdims_tmp, my_ploc_tmp) IF (PRESENT(my_ploc)) my_ploc = my_ploc_tmp IF (PRESENT(pdims)) pdims = pdims_tmp #:for idim in range(1, maxdim+1) IF (${idim}$ <= ndims_tensor(tensor)) THEN IF (PRESENT(blks_local_${idim}$)) CALL get_ith_array(tensor%blks_local, ${idim}$, & dbcsr_t_nblks_local(tensor, ${idim}$), & blks_local_${idim}$) IF (PRESENT(proc_dist_${idim}$)) CALL get_ith_array(tensor%nd_dist, ${idim}$, & dbcsr_t_nblks_total(tensor, ${idim}$), & proc_dist_${idim}$) IF (PRESENT(blk_size_${idim}$)) CALL get_ith_array(tensor%blk_sizes, ${idim}$, & dbcsr_t_nblks_total(tensor, ${idim}$), & blk_size_${idim}$) IF (PRESENT(blk_offset_${idim}$)) CALL get_ith_array(tensor%blk_offsets, ${idim}$, & dbcsr_t_nblks_total(tensor, ${idim}$), & blk_offset_${idim}$) END IF #:endfor IF (PRESENT(distribution)) distribution = dbcsr_t_distribution(tensor) IF (PRESENT(name)) name = tensor%name IF (PRESENT(data_type)) data_type = dbcsr_t_get_data_type(tensor) END SUBROUTINE PURE FUNCTION dbcsr_t_get_num_blocks(tensor) RESULT(num_blocks) !! As dbcsr_get_num_blocks: get number of local blocks TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: num_blocks num_blocks = dbcsr_tas_get_num_blocks(tensor%matrix_rep) END FUNCTION FUNCTION dbcsr_t_get_num_blocks_total(tensor) RESULT(num_blocks) !! Get total number of blocks TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER(KIND=int_8) :: num_blocks num_blocks = dbcsr_tas_get_num_blocks_total(tensor%matrix_rep) END FUNCTION FUNCTION dbcsr_t_get_data_size(tensor) RESULT(data_size) !! As dbcsr_get_data_size TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: data_size data_size = dbcsr_tas_get_data_size(tensor%matrix_rep) END FUNCTION SUBROUTINE dbcsr_t_clear(tensor) !! Clear tensor (s.t. it does not contain any blocks) TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor CALL dbcsr_tas_clear(tensor%matrix_rep) END SUBROUTINE SUBROUTINE dbcsr_t_finalize(tensor) !! Finalize tensor, as dbcsr_finalize. This should be taken care of internally in dbcsr tensors, !! there should not be any need to call this routine outside of dbcsr tensors. TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor CALL dbcsr_tas_finalize(tensor%matrix_rep) END SUBROUTINE SUBROUTINE dbcsr_t_scale(tensor, alpha) !! as dbcsr_scale TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha CALL dbcsr_scale(tensor%matrix_rep%matrix, alpha) END SUBROUTINE PURE FUNCTION dbcsr_t_get_nze(tensor) TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: dbcsr_t_get_nze dbcsr_t_get_nze = dbcsr_tas_get_nze(tensor%matrix_rep) END FUNCTION FUNCTION dbcsr_t_get_nze_total(tensor) TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER(KIND=int_8) :: dbcsr_t_get_nze_total dbcsr_t_get_nze_total = dbcsr_tas_get_nze_total(tensor%matrix_rep) END FUNCTION PURE FUNCTION dbcsr_t_blk_size(tensor, ind, idim) !! block size of block with index ind along dimension idim TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER, DIMENSION(ndims_tensor(tensor)), & INTENT(IN) :: ind INTEGER, INTENT(IN) :: idim INTEGER, DIMENSION(ndims_tensor(tensor)) :: blk_size INTEGER :: dbcsr_t_blk_size IF (idim > ndims_tensor(tensor)) THEN dbcsr_t_blk_size = 0 ELSE blk_size(:) = get_array_elements(tensor%blk_sizes, ind) dbcsr_t_blk_size = blk_size(idim) END IF END FUNCTION PURE FUNCTION ndims_matrix_row(tensor) !! how many tensor dimensions are mapped to matrix row TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER(int_8) :: ndims_matrix_row ndims_matrix_row = ndims_mapping_row(tensor%nd_index_blk) END FUNCTION PURE FUNCTION ndims_matrix_column(tensor) !! how many tensor dimensions are mapped to matrix column TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER(int_8) :: ndims_matrix_column ndims_matrix_column = ndims_mapping_column(tensor%nd_index_blk) END FUNCTION PURE FUNCTION dbcsr_t_max_nblks_local(tensor) RESULT(blk_count) !! returns an estimate of maximum number of local blocks in tensor !! (irrespective of the actual number of currently present blocks) !! this estimate is based on the following assumption: tensor data is dense and !! load balancing is within a factor of 2 TYPE(dbcsr_t_type), INTENT(IN) :: tensor INTEGER :: blk_count, nproc INTEGER, DIMENSION(ndims_tensor(tensor)) :: bdims INTEGER(int_8) :: blk_count_total INTEGER, PARAMETER :: max_load_imbalance = 2 CALL dbcsr_t_get_mapping_info(tensor%nd_index_blk, dims_nd=bdims) blk_count_total = PRODUCT(INT(bdims, int_8)) ! can not call an MPI routine due to PURE !CALL mp_environ(nproc, myproc, tensor%pgrid%mp_comm_2d) nproc = tensor%pgrid%nproc blk_count = INT(blk_count_total/nproc*max_load_imbalance) END FUNCTION SUBROUTINE dbcsr_t_default_distvec(nblk, nproc, blk_size, dist) !! get a load-balanced and randomized distribution along one tensor dimension INTEGER, INTENT(IN) :: nblk !! number of blocks (along one tensor dimension) INTEGER, INTENT(IN) :: nproc !! number of processes (along one process grid dimension) INTEGER, DIMENSION(nblk), INTENT(IN) :: blk_size !! block sizes INTEGER, DIMENSION(nblk), INTENT(OUT) :: dist !! distribution CALL dbcsr_tas_default_distvec(nblk, nproc, blk_size, dist) END SUBROUTINE SUBROUTINE dbcsr_t_copy_contraction_storage(tensor_in, tensor_out) TYPE(dbcsr_t_type), INTENT(IN) :: tensor_in TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor_out TYPE(dbcsr_t_contraction_storage), ALLOCATABLE :: tensor_storage_tmp TYPE(dbcsr_tas_mm_storage), ALLOCATABLE :: tas_storage_tmp IF (tensor_in%matrix_rep%do_batched > 0) THEN ALLOCATE (tas_storage_tmp, SOURCE=tensor_in%matrix_rep%mm_storage) ! transfer data for batched contraction IF (ALLOCATED(tensor_out%matrix_rep%mm_storage)) DEALLOCATE (tensor_out%matrix_rep%mm_storage) CALL move_alloc(tas_storage_tmp, tensor_out%matrix_rep%mm_storage) END IF CALL dbcsr_tas_set_batched_state(tensor_out%matrix_rep, state=tensor_in%matrix_rep%do_batched, & opt_grid=tensor_in%matrix_rep%has_opt_pgrid) IF (ALLOCATED(tensor_in%contraction_storage)) THEN ALLOCATE (tensor_storage_tmp, SOURCE=tensor_in%contraction_storage) END IF IF (ALLOCATED(tensor_out%contraction_storage)) DEALLOCATE (tensor_out%contraction_storage) IF (ALLOCATED(tensor_storage_tmp)) CALL move_alloc(tensor_storage_tmp, tensor_out%contraction_storage) END SUBROUTINE END MODULE dbcsr-2.8.0/src/utils/000077500000000000000000000000001472627742600145665ustar00rootroot00000000000000dbcsr-2.8.0/src/utils/PACKAGE000066400000000000000000000001451472627742600155440ustar00rootroot00000000000000{ "description": "Utilities for DBCSR", "archive": "libdbcsr", "requires": ["../base", "../core"], } dbcsr-2.8.0/src/utils/dbcsr_array_sort.F000066400000000000000000000135011472627742600202370ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_array_sort.fypp' MODULE dbcsr_array_sort !! Routine for sorting an array !! @note !! CP2K: !! Please use the interface defined in util.F for calling sort(). !! DBCSR: !! Please use the interface defined in dbcsr_toollib.F for calling sort(). USE dbcsr_kinds, ONLY: ${uselist(usekinds)}$ IMPLICIT NONE PRIVATE LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE. CHARACTER(len=*), PRIVATE, PARAMETER :: moduleN = 'dbcsr_array_sort' #:for nametype in nametype1 PUBLIC :: dbcsr_1d_${nametype}$_sort #:endfor CONTAINS #:for nametype1, type1, lessQ in inst_params subroutine dbcsr_1d_${nametype1}$_sort(arr, n, indices) !! Sorts an array inplace using a combination of merge- and bubble-sort. !! It also returns the indices, which the elements had before the sort. integer, intent(in) :: n !! length of array ${type1}$, dimension(1:n), intent(inout) :: arr !! the array to sort integer, dimension(1:n), intent(out) :: indices !! returns elements-indices before the sort integer :: i ${type1}$, pointer, CONTIGUOUS :: tmp_arr(:) integer, pointer, CONTIGUOUS :: tmp_idx(:) if (n == 0) return ! for some reason this is a frequent case in cp2k ! scratch space used during the merge step allocate (tmp_arr((size(arr) + 1)/2), tmp_idx((size(arr) + 1)/2)) indices = (/(i, i=1, size(arr))/) call dbcsr_1d_${nametype1}$_sort_low(arr(1:n), indices, tmp_arr, tmp_idx) deallocate (tmp_arr, tmp_idx) end subroutine dbcsr_1d_${nametype1}$_sort recursive subroutine dbcsr_1d_${nametype1}$_sort_low(arr, indices, tmp_arr, tmp_idx) !! The actual sort routine. !! Only dbcsr_1d_${nametype1}$_sort and itself should call this. ${type1}$, dimension(:), intent(inout) :: arr !! the array to sort integer, dimension(size(arr)), intent(inout) :: indices !! elements-indices before the sort ${type1}$, dimension((size(arr) + 1)/2), intent(inout) :: tmp_arr !! scratch space integer, dimension((size(arr) + 1)/2), intent(inout) :: tmp_idx !! scratch space ${type1}$ :: a integer :: t, m, i, j, k LOGICAL :: swapped ! a,t: used during swapping of elements in arr and indices swapped = .TRUE. ! If only a few elements are left we switch to bubble-sort for efficiency. if (size(arr) <= 7) then ! 7 seems to be a good choice for the moment DO j = size(arr) - 1, 1, -1 swapped = .FALSE. DO i = 1, j IF (@{lessQ(arr(i+1), arr(i))}@) THEN ! swap arr(i) with arr(i+1) a = arr(i) arr(i) = arr(i + 1) arr(i + 1) = a ! swap indices(i) with indices(i+1) t = indices(i) indices(i) = indices(i + 1) indices(i + 1) = t swapped = .true. END IF END DO IF (.NOT. swapped) EXIT END DO return end if ! split list in half and recursively sort both sublists m = (size(arr) + 1)/2 ! index where we going to divide the list in two call dbcsr_1d_${nametype1}$_sort_low(arr(1:m), indices(1:m), tmp_arr, tmp_idx) call dbcsr_1d_${nametype1}$_sort_low(arr(m + 1:), indices(m + 1:), tmp_arr, tmp_idx) ! Check for a special case: Can we just concatenate the two sorted sublists? ! This leads to O(n) scaling if the input is already sorted. if (@{lessQ(arr(m+1), arr(m))}@) then ! ...no - let's merge the two sorted sublists arr(:m) and arr(m+1:) ! Merge will be performed directly in arr. Need backup of first sublist. tmp_arr(1:m) = arr(1:m) tmp_idx(1:m) = indices(1:m) i = 1; ! number of elements consumed from 1st sublist j = 1; ! number of elements consumed from 2nd sublist k = 1; ! number of elements already merged do while (i <= m .and. j <= size(arr) - m) if (@{lessQ(arr(m+j), tmp_arr(i))}@) then arr(k) = arr(m + j) indices(k) = indices(m + j) j = j + 1 else arr(k) = tmp_arr(i) indices(k) = tmp_idx(i) i = i + 1 end if k = k + 1 end do ! One of the two sublist is now empty. ! Copy possibly remaining tail of 1st sublist do while (i <= m) arr(k) = tmp_arr(i) indices(k) = tmp_idx(i) i = i + 1 k = k + 1 end do ! The possibly remaining tail of 2nd sublist is already at the right spot. end if end subroutine dbcsr_1d_${nametype1}$_sort_low #:endfor END MODULE dbcsr_array_sort dbcsr-2.8.0/src/utils/dbcsr_array_sort.fypp000066400000000000000000000024521472627742600210330ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #:set nametype1 =['d', 's', 'i4', 'i8'] #:set type1 = ['REAL(kind=real_8)','REAL(kind=real_4)','INTEGER(kind=int_4)','INTEGER(kind=int_8)'] #:set usekinds = ['real_8', 'real_4', 'int_4', 'int_8'] #:def lessQnum(el1, el2) ${el1}$ < ${el2}$ #:enddef #:set lessQ = [lessQnum, lessQnum, lessQnum, lessQnum] #:set inst_params = list(zip(nametype1, type1, lessQ)) #:def uselist(list_in) #! comma-separated list of unique entries of list_in $: ", ".join(list(set(list_in))) #:enddef #:endmute dbcsr-2.8.0/src/utils/dbcsr_blas_operations.F000066400000000000000000000066501472627742600212450ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_blas_operations !! Wrappers to BLAS calls. USE dbcsr_kinds, ONLY: int_8 USE dbcsr_types, ONLY: dbcsr_data_obj, & dbcsr_type_complex_4, & dbcsr_type_complex_8, & dbcsr_type_real_4, & dbcsr_type_real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_blas_operations' PUBLIC :: dbcsr_lapack_larnv, set_larnv_seed CONTAINS SUBROUTINE set_larnv_seed(irow, nrow, icol, ncol, ival, iseed) !! generate a seed respecting the lapack constraints, !! - values between 0..4095 (2**12-1) !! - iseed(4) odd !! also try to avoid iseed that are zero. !! Have but with a unique 2D mapping (irow,icol), and a 'mini-seed' ival INTEGER, INTENT(IN) :: irow, nrow, icol, ncol, ival !! 1..nrow !! nrow !! 1..ncol !! ncol !! mini-seed INTEGER, INTENT(OUT) :: iseed(4) !! a lapack compatible seed INTEGER(KIND=int_8) :: map map = ((irow - 1 + icol*INT(nrow, int_8))*(1 + MODULO(ival, 2**16)))*2 + 1 + 0*ncol ! ncol used iseed(4) = INT(MODULO(map, 2_int_8**12)); map = map/2_int_8**12; ! keep odd iseed(3) = INT(MODULO(IEOR(map, 3541_int_8), 2_int_8**12)); map = map/2_int_8**12 iseed(2) = INT(MODULO(IEOR(map, 1153_int_8), 2_int_8**12)); map = map/2_int_8**12 iseed(1) = INT(MODULO(IEOR(map, 2029_int_8), 2_int_8**12)); map = map/2_int_8**12 END SUBROUTINE set_larnv_seed SUBROUTINE dbcsr_lapack_larnv(idist, iseed, n, x) !! fills an array with random numbers INTEGER, INTENT(IN) :: idist !! type of distribution (1..3, see lapack docs) INTEGER, DIMENSION(:), INTENT(INOUT) :: iseed !! requires each int to be in the range 0..2**12, and the iseed(4) odd INTEGER, INTENT(IN) :: n TYPE(dbcsr_data_obj), INTENT(INOUT) :: x SELECT CASE (x%d%data_type) CASE (dbcsr_type_real_4) CALL slarnv(idist, iseed, n, x%d%r_sp) CASE (dbcsr_type_real_8) CALL dlarnv(idist, iseed, n, x%d%r_dp) CASE (dbcsr_type_complex_4) CALL clarnv(idist, iseed, n, x%d%c_sp) CASE (dbcsr_type_complex_8) CALL zlarnv(idist, iseed, n, x%d%c_dp) CASE default DBCSR_ABORT("Invalid data type") END SELECT END SUBROUTINE dbcsr_lapack_larnv END MODULE dbcsr_blas_operations dbcsr-2.8.0/src/utils/dbcsr_btree.F000066400000000000000000000645021472627742600171620ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! #:include 'dbcsr_btree.fypp' MODULE dbcsr_btree !! B-tree IMPLICIT NONE PRIVATE !API PUBLIC :: btree_new, btree_add, btree_find, & btree_delete, btree_get_entries #:for nt in nametype PUBLIC :: btree_${nt}$ #:endfor INTEGER, PARAMETER :: keyt = SELECTED_INT_KIND(10) INTEGER, PARAMETER :: valt = SELECTED_INT_KIND(5) INTEGER, PARAMETER :: sp = KIND(0.0) INTEGER, PARAMETER :: dp = KIND(0.0d0) #:for ts in type2setup $:ts #:endfor INTERFACE btree_new #:for nt in nametype MODULE PROCEDURE btree_new_${nt}$ #:endfor END INTERFACE INTERFACE btree_add #:for nt in nametype MODULE PROCEDURE btree_add_${nt}$ #:endfor END INTERFACE INTERFACE btree_find #:for nt in nametype MODULE PROCEDURE btree_find_${nt}$ #:endfor END INTERFACE INTERFACE btree_delete #:for nt in nametype MODULE PROCEDURE btree_delete_${nt}$ #:endfor END INTERFACE INTERFACE btree_get_entries #:for nt in nametype MODULE PROCEDURE btree_get_entries_${nt}$ #:endfor END INTERFACE #:for nametype, nametype1, nametype2, type1, type2, defaultFormatType1, defaultFormatType2, accessorType2 in inst_params TYPE btree_node_${nametype}$ INTEGER :: id = -1 INTEGER :: filled = -1 ${type1}$, DIMENSION(:), POINTER :: keys => NULL() ${type2}$, DIMENSION(:), POINTER :: values => NULL() TYPE(btree_node_p_${nametype}$), DIMENSION(:), POINTER :: subtrees => NULL() TYPE(btree_node_${nametype}$), POINTER :: parent => NULL() END TYPE btree_node_${nametype}$ TYPE btree_node_p_${nametype}$ TYPE(btree_node_${nametype}$), POINTER :: node => NULL() END TYPE btree_node_p_${nametype}$ TYPE btree_node_structure_${nametype}$ INTEGER :: min_fill = -1, max_fill = -1 INTEGER :: n = -1 INTEGER :: lastid = -1 INTEGER :: refcount = -1 TYPE(btree_node_${nametype}$), POINTER :: root => NULL() END TYPE btree_node_structure_${nametype}$ TYPE btree_${nametype}$ TYPE(btree_node_structure_${nametype}$) :: b = btree_node_structure_${nametype}$ () END TYPE btree_${nametype}$ #:endfor CONTAINS #:for nametype, nametype1, nametype2, type1, type2, defaultFormatType1, defaultFormatType2, accessorType2 in inst_params SUBROUTINE btree_new_${nametype}$ (tree, order) TYPE(btree_${nametype}$), INTENT(OUT) :: tree INTEGER, INTENT(IN), OPTIONAL :: order INTEGER :: maxs, mins ! IF (PRESENT(order)) THEN maxs = order - 1 ELSE maxs = 15 END IF mins = ISHFT(maxs, -1) IF (mins*2 .GT. maxs) maxs = 2*maxs IF (mins .LT. 1) mins = 1 IF (maxs .LT. 3) maxs = 3 tree%b%min_fill = mins tree%b%max_fill = maxs tree%b%refcount = 1 tree%b%n = 0 NULLIFY (tree%b%root) tree%b%lastid = 0 END SUBROUTINE btree_new_${nametype}$ FUNCTION btree_get_entries_${nametype}$ (tree) RESULT(num_entries) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree INTEGER :: num_entries num_entries = tree%b%n END FUNCTION btree_get_entries_${nametype}$ ! node is a non-leaf node SUBROUTINE btree_adopt_subtrees_${nametype}$ (node) TYPE(btree_node_${nametype}$), POINTER :: node INTEGER :: i ! ! Assume that node is not a leaf! DO i = 1, node%filled + 1 !IF (ASSOCIATED (node%subtrees(i)%node)) THEN !IF (.NOT. ASSOCIATED (node%subtrees(i)%node%parent,& ! node)) THEN node%subtrees(i)%node%parent => node !ENDIF !ENDIF END DO END SUBROUTINE btree_adopt_subtrees_${nametype}$ SUBROUTINE btree_delete_${nametype}$ (tree, keys, values) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree ${type1}$, DIMENSION(:), INTENT(OUT), OPTIONAL :: keys ${type2}$, DIMENSION(:), INTENT(OUT), OPTIONAL :: values INTEGER :: pos ! IF (ASSOCIATED(tree%b%root)) THEN pos = 0 IF (PRESENT(keys) .AND. PRESENT(values)) THEN pos = 1 CALL btree_delete_node_${nametype}$ (tree%b%root, pos, keys, values) ELSE CALL btree_delete_node_${nametype}$ (tree%b%root) END IF END IF NULLIFY (tree%b%root) END SUBROUTINE btree_delete_${nametype}$ RECURSIVE SUBROUTINE btree_delete_node_${nametype}$ (node, pos, keys, values) TYPE(btree_node_${nametype}$), POINTER :: node INTEGER, INTENT(INOUT), OPTIONAL :: pos ${type1}$, DIMENSION(:), INTENT(INOUT), OPTIONAL :: keys ${type2}$, DIMENSION(:), INTENT(INOUT), OPTIONAL :: values ! INTEGER :: i ! IF (node%filled .GT. 0 .AND. ASSOCIATED(node%subtrees(1)%node)) THEN DO i = 1, node%filled + 1 IF (PRESENT(pos)) THEN CALL btree_delete_node_${nametype}$ (node%subtrees(i)%node, pos, keys, values) ELSE CALL btree_delete_node_${nametype}$ (node%subtrees(i)%node) END IF IF (PRESENT(pos) .AND. i .LE. node%filled) THEN keys(pos) = node%keys(i) values(pos) = node%values(i) pos = pos + 1 END IF END DO ELSEIF (PRESENT(pos) .AND. node%filled .GT. 0) THEN keys(pos:pos + node%filled - 1) = node%keys(1:node%filled) values(pos:pos + node%filled - 1) = node%values(1:node%filled) pos = pos + node%filled END IF CALL btree_free_node_${nametype}$ (node) END SUBROUTINE btree_delete_node_${nametype}$ ! Find the key ! IF node still has space, insert & update the node ! else ! 1. select median ! 2. split keys into two nodes (one is new) ! 3. insert separation key put into parent, and repeat upwards SUBROUTINE btree_add_${nametype}$ (tree, key, value, exists, existing_value, replace) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value LOGICAL, INTENT(OUT), OPTIONAL :: exists ${type2}$, INTENT(OUT), OPTIONAL :: existing_value LOGICAL, INTENT(IN), OPTIONAL :: replace ! TYPE(btree_node_${nametype}$), POINTER :: node INTEGER :: ge_pos, position ! IF (PRESENT(exists)) THEN CALL btree_find_full_${nametype}$ (tree, key, node, position, ge_pos, short=.TRUE.) IF (position .GT. 0) THEN exists = .TRUE. existing_value = node%values(position) IF (PRESENT(replace)) THEN IF (replace) THEN node%values(position) = value END IF END IF RETURN ELSE exists = .FALSE. END IF ELSE CALL btree_find_leaf_${nametype}$ (tree, key, node, ge_pos) END IF CALL btree_add_into_${nametype}$ (tree, node, key, value, before=ge_pos) IF (PRESENT(exists)) existing_value = value tree%b%n = tree%b%n + 1 END SUBROUTINE btree_add_${nametype}$ RECURSIVE SUBROUTINE btree_add_into_${nametype}$ (tree, node, key, value, before, subtree) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree TYPE(btree_node_${nametype}$), POINTER :: node ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value INTEGER, INTENT(IN), OPTIONAL :: before TYPE(btree_node_${nametype}$), POINTER, OPTIONAL :: subtree ! TYPE(btree_node_${nametype}$), POINTER :: new_node ${type1}$ :: upgrade_key INTEGER :: ge_pos, split_pos ${type2}$ :: upgrade_value LOGICAL :: leaf ! ! Root is special IF (.NOT. ASSOCIATED(node)) THEN CALL btree_new_root_${nametype}$ (tree, key, value) IF (PRESENT(subtree)) THEN tree%b%root%subtrees(2)%node => subtree subtree%parent => tree%b%root END IF RETURN END IF ! Where the insertion takes place. IF (PRESENT(before)) THEN ge_pos = before ELSE CALL btree_node_find_gt_pos_${nametype}$ (node%keys, key, ge_pos, node%filled) END IF ! Addition is easy if the node has enough space. leaf = .NOT. ASSOCIATED(node%subtrees(1)%node) IF (node%filled .LT. tree%b%max_fill) THEN IF (PRESENT(subtree)) THEN CALL btree_simple_insertion_${nametype}$ (node, key, value, ge_pos, subtree) ELSE CALL btree_simple_insertion_${nametype}$ (node, key, value, ge_pos) END IF RETURN ELSE split_pos = ISHFT(tree%b%max_fill + 1, -1) ! I assert that split_pos <= SIZE(node%keys) CALL btree_new_node_${nametype}$ (tree, new_node) ! The key to be added falls in the left node node%filled = split_pos - 1 IF (ge_pos .LE. split_pos) THEN IF (ge_pos .EQ. split_pos) THEN upgrade_key = key upgrade_value = value ELSE upgrade_key = node%keys(split_pos - 1) upgrade_value = node%values(split_pos - 1) END IF IF (PRESENT(subtree)) THEN CALL btree_left_insertion_${nametype}$ (tree, node, new_node, key, value, & ge_pos, split_pos, subtree) !CALL btree_adopt_subtrees_${nametype}$ (new_node) ELSE CALL btree_left_insertion_${nametype}$ (tree, node, new_node, key, value, & ge_pos, split_pos) END IF ! ELSE upgrade_key = node%keys(split_pos) upgrade_value = node%values(split_pos) IF (PRESENT(subtree)) THEN CALL btree_right_insertion_${nametype}$ (tree, node, new_node, key, value, & ge_pos, split_pos, subtree) !CALL btree_adopt_subtrees_${nametype}$ (new_node) ELSE CALL btree_right_insertion_${nametype}$ (tree, node, new_node, key, value, & ge_pos, split_pos) END IF ! END IF ! new_node%parent => node%parent ! IF (.NOT. leaf) THEN CALL btree_adopt_subtrees_${nametype}$ (new_node) END IF ! CALL btree_add_into_${nametype}$ (tree, node%parent, upgrade_key, upgrade_value, & subtree=new_node) ! END IF END SUBROUTINE btree_add_into_${nametype}$ SUBROUTINE btree_simple_insertion_${nametype}$ (node, key, value, before, subtree) TYPE(btree_node_${nametype}$), INTENT(INOUT) :: node ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value INTEGER, INTENT(IN) :: before TYPE(btree_node_${nametype}$), POINTER, OPTIONAL :: subtree ! ! Shift keys node%keys(before + 1:node%filled + 1) = node%keys(before:node%filled) node%keys(before) = key ! Shift values node%values(before + 1:node%filled + 1) = node%values(before:node%filled) node%values(before) = value ! Shift subtree pointers, but only if node is not a leaf ; assume ! leaf <=> present(subtree) IF (PRESENT(subtree)) THEN node%subtrees(before + 2:node%filled + 2) = & node%subtrees(before + 1:node%filled + 1) node%subtrees(before + 1)%node => subtree END IF node%filled = node%filled + 1 END SUBROUTINE btree_simple_insertion_${nametype}$ SUBROUTINE btree_left_insertion_${nametype}$ (tree, node, new_node, key, value, before, split_pos, subtree) TYPE(btree_${nametype}$), INTENT(IN) :: tree TYPE(btree_node_${nametype}$), INTENT(INOUT) :: node, new_node ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value INTEGER, INTENT(IN) :: before, split_pos TYPE(btree_node_${nametype}$), POINTER, OPTIONAL :: subtree ! new_node%filled = (tree%b%max_fill) - (split_pos - 1) new_node%keys(1:new_node%filled) = & node%keys(split_pos:tree%b%max_fill) new_node%values(1:new_node%filled) = & node%values(split_pos:tree%b%max_fill) !IF (ASSOCIATED (node%subtrees(1)%node)) THEN IF (PRESENT(subtree)) THEN IF (before .EQ. split_pos) THEN new_node%subtrees(2:new_node%filled + 1) = & node%subtrees(split_pos + 1:tree%b%max_fill + 1) new_node%subtrees(1)%node => subtree ELSE new_node%subtrees(1:new_node%filled + 1) = & node%subtrees(split_pos:tree%b%max_fill + 1) END IF END IF ! Fill node%{keys,values}(1:node%filled), where node%filled ! is split_pos-1, but do insert the new value at ge_pos. The ! key/value at split_pos is to be inserted into the ! parent. ! The new tree is added to the right of the new insertion. node%keys(before + 1:node%filled) = node%keys(before:node%filled - 1) node%keys(before) = key node%values(before + 1:node%filled) = node%values(before:node%filled - 1) node%values(before) = value IF (PRESENT(subtree)) THEN node%subtrees(before + 2:node%filled + 1) = & node%subtrees(before + 1:node%filled) node%subtrees(before + 1)%node => subtree ELSE NULLIFY (node%subtrees(before + 1)%node) END IF END SUBROUTINE btree_left_insertion_${nametype}$ SUBROUTINE btree_right_insertion_${nametype}$ (tree, node, new_node, key, value, before, split_pos, subtree) TYPE(btree_${nametype}$), INTENT(IN) :: tree TYPE(btree_node_${nametype}$), INTENT(INOUT) :: node, new_node ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value INTEGER, INTENT(IN) :: before, split_pos TYPE(btree_node_${nametype}$), POINTER, OPTIONAL :: subtree ! new_node%filled = (tree%b%max_fill + 1) - split_pos new_node%keys(1:before - split_pos - 1) = & node%keys(split_pos + 1:before - 1) new_node%keys(before - split_pos) = key new_node%keys(before - split_pos + 1:new_node%filled) = & node%keys(before:tree%b%max_fill) new_node%values(1:before - split_pos - 1) = & node%values(split_pos + 1:before - 1) new_node%values(before - split_pos) = value new_node%values(before - split_pos + 1:new_node%filled) = & node%values(before:tree%b%max_fill) IF (PRESENT(subtree)) THEN new_node%subtrees(1:before - split_pos) = & node%subtrees(split_pos + 1:before) new_node%subtrees(before - split_pos + 1)%node => subtree new_node%subtrees(before - split_pos + 2:new_node%filled + 1) = & node%subtrees(before + 1:tree%b%max_fill + 1) END IF END SUBROUTINE btree_right_insertion_${nametype}$ SUBROUTINE btree_new_root_${nametype}$ (tree, key, value) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(IN) :: value TYPE(btree_node_${nametype}$), POINTER :: old_root, new_root ! CALL btree_new_node_${nametype}$ (tree, new_root) new_root%filled = 1 new_root%keys(1) = key new_root%values(1) = value IF (ASSOCIATED(tree%b%root)) THEN old_root => tree%b%root old_root%parent => new_root new_root%subtrees(1)%node => old_root old_root%parent => new_root END IF tree%b%root => new_root END SUBROUTINE btree_new_root_${nametype}$ SUBROUTINE btree_new_node_${nametype}$ (tree, node) TYPE(btree_${nametype}$), INTENT(INOUT) :: tree TYPE(btree_node_${nametype}$), POINTER :: node INTEGER :: i ! ALLOCATE (node) ALLOCATE (node%keys(tree%b%max_fill)) ALLOCATE (node%values(tree%b%max_fill)) ALLOCATE (node%subtrees(tree%b%max_fill + 1)) DO i = 1, tree%b%max_fill + 1 NULLIFY (node%subtrees(i)%node) END DO node%filled = 0 NULLIFY (node%parent) tree%b%lastid = tree%b%lastid + 1 node%id = tree%b%lastid END SUBROUTINE btree_new_node_${nametype}$ SUBROUTINE btree_free_node_${nametype}$ (node) TYPE(btree_node_${nametype}$), POINTER :: node ! DEALLOCATE (node%keys) DEALLOCATE (node%values) DEALLOCATE (node%subtrees) DEALLOCATE (node) END SUBROUTINE btree_free_node_${nametype}$ SUBROUTINE btree_find_${nametype}$ (tree, key, value, exists) TYPE(btree_${nametype}$), INTENT(IN) :: tree ${type1}$, INTENT(IN) :: key ${type2}$, INTENT(OUT) :: value LOGICAL, INTENT(OUT), OPTIONAL :: exists ! TYPE(btree_node_${nametype}$), POINTER :: node INTEGER :: position ! CALL btree_find_full_${nametype}$ (tree, key, node, position, short=.TRUE.) IF (PRESENT(exists)) THEN exists = position .GT. 0 END IF IF (position .GT. 0) THEN value = node%values(position) END IF END SUBROUTINE btree_find_${nametype}$ SUBROUTINE btree_node_find_ge_pos_${nametype}$ (keys, key, position, filled) ${type1}$, DIMENSION(:) :: keys ${type1}$, INTENT(IN) :: key INTEGER, INTENT(OUT) :: position INTEGER, INTENT(IN) :: filled INTEGER :: left, right ! IF (keys(1) .GE. key) THEN position = 1 RETURN END IF IF (keys(filled) .LT. key) THEN position = filled + 1 RETURN END IF left = 2 right = filled position = MAX(ISHFT(left + right, -1), left) DO WHILE (left .LE. right) IF (keys(position) .GE. key .AND. keys(position - 1) .LT. key) THEN RETURN END IF IF (keys(position) .GE. key) right = MIN(position, right - 1) IF (keys(position) .LT. key) left = MAX(position, left + 1) position = MAX(ISHFT(left + right, -1), left) END DO END SUBROUTINE btree_node_find_ge_pos_${nametype}$ SUBROUTINE btree_node_find_gt_pos_${nametype}$ (keys, key, position, filled) ${type1}$, DIMENSION(:) :: keys ${type1}$, INTENT(IN) :: key INTEGER, INTENT(OUT) :: position INTEGER, INTENT(IN) :: filled INTEGER :: left, right ! IF (keys(1) .GT. key) THEN position = 1 RETURN END IF IF (keys(filled) .LE. key) THEN position = filled + 1 RETURN END IF left = 2 right = filled position = MAX(ISHFT(left + right, -1), left) DO WHILE (left .LE. right) IF (keys(position) .GT. key .AND. keys(position - 1) .LE. key) THEN RETURN END IF IF (keys(position) .GT. key) right = MIN(position, right - 1) IF (keys(position) .LE. key) left = MAX(position, left + 1) position = MAX(ISHFT(left + right, -1), left) END DO END SUBROUTINE btree_node_find_gt_pos_${nametype}$ SUBROUTINE btree_node_find_gte_pos_${nametype}$ (keys, key, position, filled, first) ${type1}$, DIMENSION(:) :: keys ${type1}$, INTENT(IN) :: key INTEGER, INTENT(OUT) :: position INTEGER, INTENT(IN) :: filled INTEGER, INTENT(IN), OPTIONAL :: first INTEGER :: left, right, one ! one = 1 IF (PRESENT(FIRST)) one = first IF (one .LE. filled) THEN IF (keys(one) .GT. key) THEN position = one RETURN END IF END IF IF (keys(filled) .LE. key) THEN position = filled + 1 RETURN END IF left = one + 1 right = filled position = MAX(ISHFT(left + right, -1), left) DO WHILE (left .LE. right) IF (keys(position) .GT. key .AND. keys(position - 1) .LE. key) THEN RETURN END IF IF (keys(position) .GT. key) right = MIN(position, right - 1) IF (keys(position) .LE. key) left = MAX(position, left + 1) position = MAX(ISHFT(left + right, -1), left) END DO END SUBROUTINE btree_node_find_gte_pos_${nametype}$ ! node is unassociated and position=0 if not found ! Precondition: The key is tree or its subtree. SUBROUTINE btree_find_full_${nametype}$ (tree, key, node, position, ge_position, short) TYPE(btree_${nametype}$), INTENT(IN) :: tree ${type1}$, INTENT(IN) :: key TYPE(btree_node_${nametype}$), POINTER :: node INTEGER, INTENT(OUT) :: position INTEGER, INTENT(OUT), OPTIONAL :: ge_position LOGICAL, INTENT(IN), OPTIONAL :: short INTEGER :: gti ! Used mark searches LOGICAL :: stop_short ! stop_short = .FALSE. IF (PRESENT(short)) stop_short = short NULLIFY (node) position = 0 IF (PRESENT(ge_position)) ge_position = 0 !IF (tree%b%n .EQ. 0) RETURN IF (.NOT. ASSOCIATED(tree%b%root)) RETURN gti = 1 ! Try to find the key in the given node. If it's found, then ! return the node. node => tree%b%root descent: DO WHILE (.TRUE.) ! Try to find the first element equal to or greater than the ! one we're searching for. CALL btree_node_find_ge_pos_${nametype}$ (node%keys, key, position, node%filled) ! One of three things is now true about position: it's now ! greater than the number of keys (if all keys are smaller), or ! it points to the key that is equal to or greater than the one ! we are searching for. If it is found and we are just ! searching for one equal element (i.e., user search), we can ! return. IF (stop_short .AND. position .LE. node%filled) THEN IF (node%keys(position) .EQ. key) THEN IF (PRESENT(ge_position)) ge_position = position RETURN END IF END IF ! If the key is not found, then either return the GE position ! if we're in a leaf (case 2 here), otherwise descend into the ! subtrees. !CALL btree_node_find_gt_pos_${nametype}$ (node%keys, key, gti, node%filled, position) CALL btree_node_find_gte_pos_${nametype}$ (node%keys, key, gti, node%filled, position) IF (ASSOCIATED(node%subtrees(1)%node)) THEN node => node%subtrees(gti)%node ELSE IF (PRESENT(ge_position)) ge_position = gti position = 0 RETURN END IF END DO descent END SUBROUTINE btree_find_full_${nametype}$ ! node is unassociated and position=0 if not found ! Precondition: The key is tree or its subtree. SUBROUTINE btree_find_leaf_${nametype}$ (tree, key, node, gti) TYPE(btree_${nametype}$), INTENT(IN) :: tree ${type1}$, INTENT(IN) :: key TYPE(btree_node_${nametype}$), POINTER :: node INTEGER, INTENT(OUT) :: gti ! NULLIFY (node) !IF (tree%b%n .EQ. 0) RETURN IF (.NOT. ASSOCIATED(tree%b%root)) RETURN gti = 1 ! Try to find the key in the given node. If it's found, then ! return the node. node => tree%b%root descent: DO WHILE (.TRUE.) ! Try to find the first element equal to or greater than the ! one we're searching for. !CALL btree_node_find_ge_pos_${nametype}$ (node%keys, key, position, node%filled) ! One of three things is now true about position: it's now ! greater than the number of keys (if all keys are smaller), or ! it points to the key that is equal to or greater than the one ! we are searching for. If it is found and we are just ! searching for one equal element (i.e., user search), we can ! return. ! ! If the key is not found, then either return the GE position ! if we're in a leaf (case 2 here), otherwise descend into the ! subtrees. CALL btree_node_find_gt_pos_${nametype}$ (node%keys, key, gti, node%filled) !CALL btree_node_find_gt2_pos_${nametype}$ (node%keys, key, i, node%filled) !IF (i .NE. gti) WRITE(*,*)'XXXX difference',i,gti IF (ASSOCIATED(node%subtrees(1)%node)) THEN node => node%subtrees(gti)%node ELSE RETURN END IF END DO descent END SUBROUTINE btree_find_leaf_${nametype}$ #:endfor END MODULE dbcsr_btree dbcsr-2.8.0/src/utils/dbcsr_btree.fypp000066400000000000000000000044571472627742600177560ustar00rootroot00000000000000#!--------------------------------------------------------------------------------------------------! #! Copyright (C) by the DBCSR developers group - All rights reserved ! #! This file is part of the DBCSR library. ! #! ! #! For information on the license, see the LICENSE file. ! #! For further information please visit https://dbcsr.cp2k.org ! #! SPDX-License-Identifier: GPL-2.0+ ! #!--------------------------------------------------------------------------------------------------! #:mute #:def type2setup_1_get() TYPE btree_data_sp2d REAL(KIND=sp), DIMENSION(:,:), POINTER :: p => NULL() LOGICAL :: tr = .FALSE. END TYPE btree_data_sp2d PUBLIC :: btree_data_sp2d #:enddef #:def type2setup_2_get() TYPE btree_data_dp2d REAL(KIND=dp), DIMENSION(:,:), POINTER :: p => NULL() LOGICAL :: tr = .FALSE. END TYPE btree_data_dp2d PUBLIC :: btree_data_dp2d #:enddef #:def type2setup_3_get() TYPE btree_data_cp2d COMPLEX(KIND=sp), DIMENSION(:,:), POINTER :: p => NULL() LOGICAL :: tr = .FALSE. END TYPE btree_data_cp2d PUBLIC :: btree_data_cp2d #:enddef #:def type2setup_4_get() TYPE btree_data_zp2d COMPLEX(KIND=dp), DIMENSION(:,:), POINTER :: p => NULL() LOGICAL :: tr = .FALSE. END TYPE btree_data_zp2d PUBLIC :: btree_data_zp2d #:enddef #:set nametype1 = ['i8','i8','i8','i8'] #:set type1 = ['INTEGER(KIND=keyt)','INTEGER(KIND=keyt)','INTEGER(KIND=keyt)','INTEGER(KIND=keyt)'] #:set nametype2 = ['sp2d', 'dp2d', 'cp2d', 'zp2d'] #:set type2 = ['TYPE(btree_data_sp2d)', 'TYPE(btree_data_dp2d)', 'TYPE(btree_data_cp2d)', 'TYPE(btree_data_zp2d)'] #:set type2setup = [type2setup_1_get(),type2setup_2_get(),type2setup_3_get(),type2setup_4_get()] #:set defaultFormatType1 = ['I12', 'I12', 'I12', 'I12'] #:set defaultFormatType2 = ['F12.3', 'F12.3', 'F12.3', 'F12.3'] #:set accessorType2 = ['%p','%p','%p','%p'] #:set nametype = [_ + '_' + __ for _, __ in zip(nametype1, nametype2)] #:set inst_params = list(zip(nametype, nametype1, nametype2, type1, type2, defaultFormatType1, defaultFormatType2, accessorType2)) #:endmute dbcsr-2.8.0/src/utils/dbcsr_files.F000066400000000000000000000431461472627742600171640ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_files !! Utility routines to open and close files. USE dbcsr_kinds, ONLY: default_path_length USE dbcsr_machine, ONLY: default_input_unit, & default_output_unit, & m_getcwd #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: close_file, & open_file, & get_unit_number, & file_exists CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_files' INTEGER, PARAMETER :: max_preconnections = 10, & max_unit_number = 999 TYPE preconnection_type PRIVATE CHARACTER(LEN=default_path_length) :: file_name = "" INTEGER :: unit_number = -1 END TYPE preconnection_type TYPE(preconnection_type), DIMENSION(max_preconnections) :: preconnected CONTAINS SUBROUTINE assign_preconnection(file_name, unit_number) !! Add an entry to the list of preconnected units CHARACTER(LEN=*), INTENT(IN) :: file_name INTEGER, INTENT(IN) :: unit_number INTEGER :: ic, islot, nc IF ((unit_number < 1) .OR. (unit_number > max_unit_number)) THEN DBCSR_ABORT("An invalid logical unit number was specified.") END IF IF (LEN_TRIM(file_name) == 0) THEN DBCSR_ABORT("No valid file name was specified") END IF nc = SIZE(preconnected) ! Check if a preconnection already exists DO ic = 1, nc IF (TRIM(preconnected(ic)%file_name) == TRIM(file_name)) THEN ! Return if the entry already exists IF (preconnected(ic)%unit_number == unit_number) THEN RETURN ELSE CALL print_preconnection_list() CALL dbcsr_abort(__LOCATION__, & "Attempt to connect the already connected file <"// & TRIM(ADJUSTL(file_name))//"> to another unit") END IF END IF END DO ! Search for an unused entry islot = -1 DO ic = 1, nc IF (preconnected(ic)%unit_number == -1) THEN islot = ic EXIT END IF END DO IF (islot == -1) THEN CALL print_preconnection_list() DBCSR_ABORT("No free slot found in the list of preconnected units") END IF preconnected(islot)%file_name = TRIM(ADJUSTL(file_name)) preconnected(islot)%unit_number = unit_number END SUBROUTINE assign_preconnection SUBROUTINE close_file(unit_number, file_status, keep_preconnection) !! Close an open file given by its logical unit number. !! Optionally, keep the file and unit preconnected. INTEGER, INTENT(IN) :: unit_number CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: file_status LOGICAL, INTENT(IN), OPTIONAL :: keep_preconnection CHARACTER(LEN=2*default_path_length) :: message CHARACTER(LEN=6) :: status_string CHARACTER(LEN=default_path_length) :: file_name INTEGER :: istat LOGICAL :: exists, is_open, keep_file_connection keep_file_connection = .FALSE. IF (PRESENT(keep_preconnection)) keep_file_connection = keep_preconnection INQUIRE (UNIT=unit_number, EXIST=exists, OPENED=is_open, IOSTAT=istat) IF (istat /= 0) THEN WRITE (UNIT=message, FMT="(A,I0,A,I0,A)") & "An error occurred inquiring the unit with the number ", unit_number, & " (IOSTAT = ", istat, ")" DBCSR_ABORT(TRIM(message)) ELSE IF (.NOT. exists) THEN WRITE (UNIT=message, FMT="(A,I0,A)") & "The specified unit number ", unit_number, & " cannot be closed, because it does not exist." DBCSR_ABORT(TRIM(message)) END IF ! Close the specified file IF (is_open) THEN ! Refuse to close any preconnected system unit IF (unit_number == default_input_unit) THEN WRITE (UNIT=message, FMT="(A,I0)") & "Attempt to close the default input unit number ", unit_number DBCSR_ABORT(TRIM(message)) END IF IF (unit_number == default_output_unit) THEN WRITE (UNIT=message, FMT="(A,I0)") & "Attempt to close the default output unit number ", unit_number DBCSR_ABORT(TRIM(message)) END IF ! Define status after closing the file IF (PRESENT(file_status)) THEN status_string = TRIM(ADJUSTL(file_status)) ELSE status_string = "KEEP" END IF ! Optionally, keep this unit preconnected INQUIRE (UNIT=unit_number, NAME=file_name, IOSTAT=istat) IF (istat /= 0) THEN WRITE (UNIT=message, FMT="(A,I0,A,I0,A)") & "An error occurred inquiring the unit with the number ", unit_number, & " (IOSTAT = ", istat, ")" DBCSR_ABORT(TRIM(message)) END IF ! Manage preconnections IF (keep_file_connection) THEN CALL assign_preconnection(file_name, unit_number) ELSE CALL delete_preconnection(file_name, unit_number) CLOSE (UNIT=unit_number, IOSTAT=istat, STATUS=TRIM(status_string)) IF (istat /= 0) THEN WRITE (UNIT=message, FMT="(A,I0,A,I0,A)") & "An error occurred closing the file with the logical unit number ", & unit_number, " (IOSTAT = ", istat, ")" DBCSR_ABORT(TRIM(message)) END IF END IF END IF END SUBROUTINE close_file SUBROUTINE delete_preconnection(file_name, unit_number) !! Remove an entry from the list of preconnected units CHARACTER(LEN=*), INTENT(IN) :: file_name INTEGER :: unit_number INTEGER :: ic, nc nc = SIZE(preconnected) ! Search for preconnection entry and delete it when found DO ic = 1, nc IF (TRIM(preconnected(ic)%file_name) == TRIM(file_name)) THEN IF (preconnected(ic)%unit_number == unit_number) THEN preconnected(ic)%file_name = "" preconnected(ic)%unit_number = -1 EXIT ELSE CALL print_preconnection_list() CALL dbcsr_abort(__LOCATION__, & "Attempt to disconnect the file <"// & TRIM(ADJUSTL(file_name))// & "> from an unlisted unit") END IF END IF END DO END SUBROUTINE delete_preconnection FUNCTION get_unit_number(file_name) RESULT(unit_number) !! Returns the first logical unit that is not preconnected !! @note !! -1 if no free unit exists CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: file_name INTEGER :: unit_number INTEGER :: ic, istat, nc LOGICAL :: exists, is_open IF (PRESENT(file_name)) THEN nc = SIZE(preconnected) ! Check for preconnected units DO ic = 3, nc ! Exclude the preconnected system units (< 3) IF (TRIM(preconnected(ic)%file_name) == TRIM(file_name)) THEN unit_number = preconnected(ic)%unit_number RETURN END IF END DO END IF ! Get a new unit number DO unit_number = 1, max_unit_number IF (ANY(unit_number == preconnected(:)%unit_number)) CYCLE INQUIRE (UNIT=unit_number, EXIST=exists, OPENED=is_open, IOSTAT=istat) IF (exists .AND. (.NOT. is_open) .AND. (istat == 0)) RETURN END DO unit_number = -1 END FUNCTION get_unit_number SUBROUTINE open_file(file_name, file_status, file_form, file_action, & file_position, file_pad, unit_number, debug, & skip_get_unit_number, file_access) !! Opens the requested file using a free unit number CHARACTER(LEN=*), INTENT(IN) :: file_name CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: file_status, file_form, file_action, & file_position, file_pad INTEGER, INTENT(INOUT) :: unit_number INTEGER, INTENT(IN), OPTIONAL :: debug LOGICAL, INTENT(IN), OPTIONAL :: skip_get_unit_number CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: file_access !! file access mode CHARACTER(LEN=*), PARAMETER :: routineN = 'open_file' CHARACTER(LEN=11) :: access_string, action_string, current_action, current_form, & form_string, pad_string, position_string, status_string CHARACTER(LEN=2*default_path_length) :: message CHARACTER(LEN=default_path_length) :: cwd, iomsgstr INTEGER :: debug_unit, istat LOGICAL :: exists, get_a_new_unit, is_open IF (PRESENT(file_access)) THEN access_string = TRIM(file_access) ELSE access_string = "SEQUENTIAL" END IF IF (PRESENT(file_status)) THEN status_string = TRIM(file_status) ELSE status_string = "OLD" END IF IF (PRESENT(file_form)) THEN form_string = TRIM(file_form) ELSE form_string = "FORMATTED" END IF IF (PRESENT(file_pad)) THEN pad_string = file_pad IF (form_string == "UNFORMATTED") THEN WRITE (UNIT=message, FMT="(A)") & "The PAD specifier is not allowed for an UNFORMATTED file" DBCSR_ABORT(TRIM(message)) END IF ELSE pad_string = "YES" END IF IF (PRESENT(file_action)) THEN action_string = TRIM(file_action) ELSE action_string = "READ" END IF IF (PRESENT(file_position)) THEN position_string = TRIM(file_position) ELSE position_string = "REWIND" END IF IF (PRESENT(debug)) THEN debug_unit = debug ELSE debug_unit = 0 ! use default_output_unit for debugging END IF ! Check the specified input file name INQUIRE (FILE=TRIM(file_name), EXIST=exists, OPENED=is_open, IOSTAT=istat) IF (istat /= 0) THEN WRITE (UNIT=message, FMT="(A,I0,A)") & "An error occurred inquiring the file <"//TRIM(file_name)// & "> (IOSTAT = ", istat, ")" DBCSR_ABORT(TRIM(message)) ELSE IF (status_string == "OLD") THEN IF (.NOT. exists) THEN WRITE (UNIT=message, FMT="(A)") & "The specified file <"//TRIM(ADJUSTL(file_name))// & "> cannot be opened. It does not exist. " DBCSR_ABORT(TRIM(message)) END IF END IF ! Open the specified input file IF (is_open) THEN INQUIRE (FILE=TRIM(file_name), NUMBER=unit_number, & ACTION=current_action, FORM=current_form) IF (TRIM(position_string) == "REWIND") REWIND (UNIT=unit_number) IF (TRIM(status_string) == "NEW") THEN CALL dbcsr_abort(__LOCATION__, & "Attempt to re-open the existing OLD file <"// & TRIM(file_name)//"> with status attribute NEW.") END IF IF (TRIM(current_form) /= TRIM(form_string)) THEN CALL dbcsr_abort(__LOCATION__, & "Attempt to re-open the existing "// & TRIM(current_form)//" file <"//TRIM(file_name)// & "> as "//TRIM(form_string)//" file.") END IF IF (TRIM(current_action) /= TRIM(action_string)) THEN CALL dbcsr_abort(__LOCATION__, & "Attempt to re-open the existing file <"// & TRIM(file_name)//"> with the modified ACTION attribute "// & TRIM(action_string)//". The current ACTION attribute is "// & TRIM(current_action)//".") END IF ELSE ! Find an unused unit number get_a_new_unit = .TRUE. IF (PRESENT(skip_get_unit_number)) THEN IF (skip_get_unit_number) get_a_new_unit = .FALSE. END IF IF (get_a_new_unit) unit_number = get_unit_number(TRIM(file_name)) IF (unit_number < 1) THEN WRITE (UNIT=message, FMT="(A)") & "Cannot open the file <"//TRIM(ADJUSTL(file_name))// & ">, because no unused logical unit number could be obtained." DBCSR_ABORT(TRIM(message)) END IF IF (TRIM(form_string) == "FORMATTED") THEN OPEN (UNIT=unit_number, & FILE=TRIM(file_name), & STATUS=TRIM(status_string), & ACCESS=TRIM(access_string), & FORM=TRIM(form_string), & POSITION=TRIM(position_string), & ACTION=TRIM(action_string), & PAD=TRIM(pad_string), & IOMSG=iomsgstr, & IOSTAT=istat) ELSE OPEN (UNIT=unit_number, & FILE=TRIM(file_name), & STATUS=TRIM(status_string), & ACCESS=TRIM(access_string), & FORM=TRIM(form_string), & POSITION=TRIM(position_string), & ACTION=TRIM(action_string), & IOMSG=iomsgstr, & IOSTAT=istat) END IF IF (istat /= 0) THEN CALL m_getcwd(cwd) WRITE (UNIT=message, FMT="(A,I0,A,I0,A)") & "An error occurred opening the file '"//TRIM(ADJUSTL(file_name))// & "' (UNIT = ", unit_number, ", IOSTAT = ", istat, "). "//TRIM(iomsgstr)//". "// & "Current working directory: "//TRIM(cwd) DBCSR_ABORT(TRIM(message)) END IF END IF IF (debug_unit > 0) THEN INQUIRE (FILE=TRIM(file_name), OPENED=is_open, NUMBER=unit_number, & POSITION=position_string, NAME=message, ACCESS=access_string, & FORM=form_string, ACTION=action_string) WRITE (UNIT=debug_unit, FMT="(T2,A)") "BEGIN DEBUG "//TRIM(ADJUSTL(routineN)) WRITE (UNIT=debug_unit, FMT="(T3,A,I0)") "NUMBER : ", unit_number WRITE (UNIT=debug_unit, FMT="(T3,A,L1)") "OPENED : ", is_open WRITE (UNIT=debug_unit, FMT="(T3,A)") "NAME : "//TRIM(ADJUSTL(message)) WRITE (UNIT=debug_unit, FMT="(T3,A)") "POSITION: "//TRIM(ADJUSTL(position_string)) WRITE (UNIT=debug_unit, FMT="(T3,A)") "ACCESS : "//TRIM(ADJUSTL(access_string)) WRITE (UNIT=debug_unit, FMT="(T3,A)") "FORM : "//TRIM(ADJUSTL(form_string)) WRITE (UNIT=debug_unit, FMT="(T3,A)") "ACTION : "//TRIM(ADJUSTL(action_string)) WRITE (UNIT=debug_unit, FMT="(T2,A)") "END DEBUG "//TRIM(ADJUSTL(routineN)) CALL print_preconnection_list(debug_unit) END IF END SUBROUTINE open_file FUNCTION file_exists(file_name) RESULT(exist) !! Checks if file exists, considering also the file discovery mechanism. CHARACTER(LEN=*), INTENT(IN) :: file_name LOGICAL :: exist INQUIRE (FILE=TRIM(file_name), exist=exist) END FUNCTION file_exists SUBROUTINE print_preconnection_list(output_unit) !! Print the list of preconnected units INTEGER, INTENT(IN), OPTIONAL :: output_unit !! which unit to print to (optional) INTEGER :: ic, nc, unit IF (PRESENT(output_unit)) THEN unit = output_unit ELSE unit = default_output_unit END IF nc = SIZE(preconnected) IF (output_unit > 0) THEN WRITE (UNIT=output_unit, FMT="(A,/,A)") & " LIST OF PRECONNECTED LOGICAL UNITS", & " Slot Unit number File name" DO ic = 1, nc IF (preconnected(ic)%unit_number > 0) THEN WRITE (UNIT=output_unit, FMT="(I6,3X,I6,8X,A)") & ic, preconnected(ic)%unit_number, & TRIM(ADJUSTL(preconnected(ic)%file_name)) ELSE WRITE (UNIT=output_unit, FMT="(I6,17X,A)") & ic, "UNUSED" END IF END DO END IF END SUBROUTINE print_preconnection_list END MODULE dbcsr_files dbcsr-2.8.0/src/utils/dbcsr_hash_table.f90000066400000000000000000000131301472627742600203530ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! ! ----------------------------------------------------------------------------- ! Beginning of hashtable. ! this file can be 'INCLUDE'ed verbatim in various place, where it needs to be ! part of the module to guarantee inlining ! hashes (c,p) pairs, where p is assumed to be >0 ! on return (0 is used as a flag for not present) ! ! FUNCTION matching_prime(i) RESULT(res) !! finds a prime equal or larger than i, needed at creation INTEGER, INTENT(IN) :: i INTEGER :: res INTEGER :: j res = i j = 0 DO WHILE (j < res) DO j = 2, res - 1 IF (MOD(res, j) == 0) THEN res = res + 1 EXIT END IF END DO END DO END FUNCTION SUBROUTINE hash_table_create(hash_table, table_size) !! create a hash_table of given initial size. !! the hash table will expand as needed (but this requires rehashing) TYPE(hash_table_type) :: hash_table INTEGER, INTENT(IN) :: table_size INTEGER :: j ! guarantee a minimal hash table size (8), so that expansion works j = 3 DO WHILE (2**j - 1 < table_size) j = j + 1 END DO hash_table%nmax = 2**j - 1 hash_table%prime = matching_prime(hash_table%nmax) hash_table%nele = 0 ALLOCATE (hash_table%table(0:hash_table%nmax)) END SUBROUTINE hash_table_create ! ***************************************************************************** ! ************************************************************************************************** SUBROUTINE hash_table_release(hash_table) TYPE(hash_table_type) :: hash_table hash_table%nmax = 0 hash_table%nele = 0 DEALLOCATE (hash_table%table) END SUBROUTINE hash_table_release RECURSIVE SUBROUTINE hash_table_add(hash_table, c, p) !! add a pair (c,p) to the hash table TYPE(hash_table_type), INTENT(INOUT) :: hash_table INTEGER, INTENT(IN) :: c, p !! this value is being hashed !! this is being stored REAL(KIND=sp), PARAMETER :: hash_table_expand = 1.5_sp, & inv_hash_table_fill = 2.5_sp INTEGER :: i, j TYPE(ele_type), ALLOCATABLE, & DIMENSION(:) :: tmp_hash ! if too small, make a copy and rehash in a larger table IF (hash_table%nele*inv_hash_table_fill > hash_table%nmax) THEN ALLOCATE (tmp_hash(LBOUND(hash_table%table, 1):UBOUND(hash_table%table, 1))) tmp_hash(:) = hash_table%table CALL hash_table_release(hash_table) CALL hash_table_create(hash_table, INT((UBOUND(tmp_hash, 1) + 8)*hash_table_expand)) DO i = LBOUND(tmp_hash, 1), UBOUND(tmp_hash, 1) IF (tmp_hash(i)%c .NE. 0) THEN CALL hash_table_add(hash_table, tmp_hash(i)%c, tmp_hash(i)%p) END IF END DO DEALLOCATE (tmp_hash) END IF hash_table%nele = hash_table%nele + 1 i = IAND(c*hash_table%prime, hash_table%nmax) DO j = i, hash_table%nmax IF (hash_table%table(j)%c == 0 .OR. hash_table%table(j)%c == c) THEN hash_table%table(j)%c = c hash_table%table(j)%p = p RETURN END IF END DO DO j = 0, i - 1 IF (hash_table%table(j)%c == 0 .OR. hash_table%table(j)%c == c) THEN hash_table%table(j)%c = c hash_table%table(j)%p = p RETURN END IF END DO END SUBROUTINE hash_table_add ! ***************************************************************************** ! ************************************************************************************************** PURE FUNCTION hash_table_get(hash_table, c) RESULT(p) TYPE(hash_table_type), INTENT(IN) :: hash_table INTEGER, INTENT(IN) :: c INTEGER :: p INTEGER :: i, j i = IAND(c*hash_table%prime, hash_table%nmax) ! catch the likely case first IF (hash_table%table(i)%c == c) THEN p = hash_table%table(i)%p RETURN END IF DO j = i, hash_table%nmax IF (hash_table%table(j)%c == 0 .OR. hash_table%table(j)%c == c) THEN p = hash_table%table(j)%p RETURN END IF END DO DO j = 0, i - 1 IF (hash_table%table(j)%c == 0 .OR. hash_table%table(j)%c == c) THEN p = hash_table%table(j)%p RETURN END IF END DO ! we should never reach this point. p = HUGE(p) END FUNCTION hash_table_get ! End of hashtable ! ----------------------------------------------------------------------------- dbcsr-2.8.0/src/utils/dbcsr_hash_table_types.f90000066400000000000000000000021251472627742600216010ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! TYPE ele_type !! Types needed for the hashtable. INTEGER :: c = 0 INTEGER :: p = 0 END TYPE ele_type TYPE hash_table_type TYPE(ele_type), DIMENSION(:), POINTER :: table INTEGER :: nele = 0 INTEGER :: nmax = 0 INTEGER :: prime = 0 END TYPE hash_table_type dbcsr-2.8.0/src/utils/dbcsr_min_heap.F000066400000000000000000000243721472627742600176420ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_min_heap USE dbcsr_kinds, ONLY: int_4 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_heap_type, keyt, valt PUBLIC :: dbcsr_heap_pop, dbcsr_heap_reset_node, dbcsr_heap_fill PUBLIC :: dbcsr_heap_new, dbcsr_heap_release PUBLIC :: dbcsr_heap_get_first, dbcsr_heap_reset_first ! Sets the types INTEGER, PARAMETER :: keyt = int_4 INTEGER, PARAMETER :: valt = int_4 TYPE dbcsr_heap_node INTEGER(KIND=keyt) :: key = -1_keyt INTEGER(KIND=valt) :: value = -1_valt END TYPE dbcsr_heap_node TYPE dbcsr_heap_node_e TYPE(dbcsr_heap_node) :: node = dbcsr_heap_node() END TYPE dbcsr_heap_node_e TYPE dbcsr_heap_type INTEGER :: n = -1 INTEGER, DIMENSION(:), POINTER :: index => NULL() TYPE(dbcsr_heap_node_e), DIMENSION(:), POINTER :: nodes => NULL() END TYPE dbcsr_heap_type CONTAINS ! Lookup functions ELEMENTAL FUNCTION get_parent(n) RESULT(parent) INTEGER, INTENT(IN) :: n INTEGER :: parent parent = INT(n/2) END FUNCTION get_parent ELEMENTAL FUNCTION get_left_child(n) RESULT(child) INTEGER, INTENT(IN) :: n INTEGER :: child child = 2*n END FUNCTION get_left_child ELEMENTAL FUNCTION get_value(heap, n) RESULT(value) TYPE(dbcsr_heap_type), INTENT(IN) :: heap INTEGER, INTENT(IN) :: n INTEGER(KIND=valt) :: value value = heap%nodes(n)%node%value END FUNCTION get_value ! Initialization functions SUBROUTINE dbcsr_heap_new(heap, n) TYPE(dbcsr_heap_type), INTENT(OUT) :: heap INTEGER, INTENT(IN) :: n heap%n = n ALLOCATE (heap%index(n)) ALLOCATE (heap%nodes(n)) END SUBROUTINE dbcsr_heap_new SUBROUTINE dbcsr_heap_release(heap) TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap DEALLOCATE (heap%index) DEALLOCATE (heap%nodes) heap%n = 0 END SUBROUTINE dbcsr_heap_release SUBROUTINE dbcsr_heap_fill(heap, values) !! Fill heap with given values TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER(KIND=valt), DIMENSION(:), INTENT(IN) :: values INTEGER :: first, i, n n = SIZE(values) DBCSR_ASSERT(heap%n >= n) DO i = 1, n heap%index(i) = i heap%nodes(i)%node%key = i heap%nodes(i)%node%value = values(i) END DO ! Sort from the last full subtree first = get_parent(n) DO i = first, 1, -1 CALL bubble_down(heap, i) END DO END SUBROUTINE dbcsr_heap_fill SUBROUTINE dbcsr_heap_get_first(heap, key, value, found) !! Returns the first heap element without removing it. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER(KIND=keyt), INTENT(OUT) :: key INTEGER(KIND=valt), INTENT(OUT) :: value LOGICAL, INTENT(OUT) :: found IF (heap%n .LT. 1) THEN found = .FALSE. ELSE found = .TRUE. key = heap%nodes(1)%node%key value = heap%nodes(1)%node%value END IF END SUBROUTINE dbcsr_heap_get_first SUBROUTINE dbcsr_heap_pop(heap, key, value, found) !! Returns and removes the first heap element and rebalances !! the heap. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER(KIND=keyt), INTENT(OUT) :: key INTEGER(KIND=valt), INTENT(OUT) :: value LOGICAL, INTENT(OUT) :: found ! CALL dbcsr_heap_get_first(heap, key, value, found) IF (found) THEN IF (heap%n .GT. 1) THEN CALL dbcsr_heap_copy_node(heap, 1, heap%n) heap%n = heap%n - 1 CALL bubble_down(heap, 1) ELSE heap%n = heap%n - 1 END IF END IF END SUBROUTINE dbcsr_heap_pop SUBROUTINE dbcsr_heap_reset_node(heap, key, value) !! Changes the value of the heap element with given key and !! rebalances the heap. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER(KIND=keyt), INTENT(IN) :: key INTEGER(KIND=valt), INTENT(IN) :: value INTEGER :: n, new_pos DBCSR_ASSERT(heap%n > 0) n = heap%index(key) DBCSR_ASSERT(heap%nodes(n)%node%key == key) heap%nodes(n)%node%value = value CALL bubble_up(heap, n, new_pos) CALL bubble_down(heap, new_pos) END SUBROUTINE dbcsr_heap_reset_node SUBROUTINE dbcsr_heap_reset_first(heap, value) !! Changes the value of the minimum heap element and rebalances the heap. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER(KIND=valt), INTENT(IN) :: value DBCSR_ASSERT(heap%n > 0) heap%nodes(1)%node%value = value CALL bubble_down(heap, 1) END SUBROUTINE dbcsr_heap_reset_first PURE SUBROUTINE dbcsr_heap_swap(heap, e1, e2) TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER, INTENT(IN) :: e1, e2 INTEGER(KIND=keyt) :: key1, key2 TYPE(dbcsr_heap_node) :: tmp_node key1 = heap%nodes(e1)%node%key key2 = heap%nodes(e2)%node%key tmp_node = heap%nodes(e1)%node heap%nodes(e1)%node = heap%nodes(e2)%node heap%nodes(e2)%node = tmp_node heap%index(key1) = e2 heap%index(key2) = e1 END SUBROUTINE dbcsr_heap_swap PURE SUBROUTINE dbcsr_heap_copy_node(heap, e1, e2) !! Sets node e1 to e2 TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER, INTENT(IN) :: e1, e2 INTEGER(KIND=keyt) :: key1, key2 key1 = heap%nodes(e1)%node%key key2 = heap%nodes(e2)%node%key heap%nodes(e1)%node = heap%nodes(e2)%node heap%index(key1) = 0 heap%index(key2) = e1 END SUBROUTINE dbcsr_heap_copy_node SUBROUTINE bubble_down(heap, first) !! Balances a heap by bubbling down from the given element. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER, INTENT(IN) :: first INTEGER :: e, left_child, right_child, smallest INTEGER(kind=valt) :: left_child_value, min_value, & right_child_value LOGICAL :: all_done ! DBCSR_ASSERT(0 < first .AND. first <= heap%n) e = first all_done = .FALSE. ! Check whether we are finished, i.e,. whether the element to ! bubble down is childless. DO WHILE (e .LE. get_parent(heap%n) .AND. .NOT. all_done) ! Determines which node (current, left, or right child) has the ! smallest value. smallest = e min_value = get_value(heap, e) left_child = get_left_child(e) IF (left_child .LE. heap%n) THEN left_child_value = get_value(heap, left_child) IF (left_child_value .LT. min_value) THEN min_value = left_child_value smallest = left_child END IF END IF right_child = left_child + 1 IF (right_child .LE. heap%n) THEN right_child_value = get_value(heap, right_child) IF (right_child_value .LT. min_value) THEN min_value = right_child_value smallest = right_child END IF END IF ! CALL dbcsr_heap_swap(heap, e, smallest) IF (smallest .EQ. e) THEN all_done = .TRUE. ELSE e = smallest END IF END DO END SUBROUTINE bubble_down SUBROUTINE bubble_up(heap, first, new_pos) !! Balances a heap by bubbling up from the given element. TYPE(dbcsr_heap_type), INTENT(INOUT) :: heap INTEGER, INTENT(IN) :: first INTEGER, INTENT(OUT) :: new_pos INTEGER :: e, parent INTEGER(kind=valt) :: my_value, parent_value LOGICAL :: all_done DBCSR_ASSERT(0 < first .AND. first <= heap%n) e = first all_done = .FALSE. IF (e .GT. 1) THEN my_value = get_value(heap, e) END IF ! Check whether we are finished, i.e,. whether the element to ! bubble up is an orphan. new_pos = e DO WHILE (e .GT. 1 .AND. .NOT. all_done) ! Switches the parent and the current element if the current ! element's value is greater than the parent's value. parent = get_parent(e) parent_value = get_value(heap, parent) IF (my_value .LT. parent_value) THEN CALL dbcsr_heap_swap(heap, e, parent) e = parent ELSE all_done = .TRUE. END IF END DO new_pos = e END SUBROUTINE bubble_up END MODULE dbcsr_min_heap dbcsr-2.8.0/src/utils/dbcsr_string_utilities.F000066400000000000000000000070231472627742600214550ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_string_utilities !! Utilities for string manipulations USE dbcsr_kinds, ONLY: default_blank_character IMPLICIT NONE PRIVATE PUBLIC :: compress, & stringify, & uppercase, & str2int INTERFACE stringify MODULE PROCEDURE integer_to_string END INTERFACE CONTAINS SUBROUTINE compress(string, full) !! Eliminate multiple space characters in a string. !! If full is .TRUE., then all spaces are eliminated. CHARACTER(LEN=*), INTENT(INOUT) :: string LOGICAL, INTENT(IN), OPTIONAL :: full CHARACTER :: tmp INTEGER :: i, z LOGICAL :: remove_all IF (PRESENT(full)) THEN remove_all = full ELSE remove_all = .FALSE. END IF z = 1 DO i = 1, LEN_TRIM(string) IF ((z == 1) .OR. remove_all) THEN IF (string(i:i) /= " ") THEN tmp = string(i:i) string(z:z) = tmp z = z + 1 END IF ELSE IF ((string(i:i) /= " ") .OR. (string(z - 1:z - 1) /= " ")) THEN tmp = string(i:i) string(z:z) = tmp z = z + 1 END IF END IF END DO string(z:) = "" END SUBROUTINE compress FUNCTION integer_to_string(inumber) RESULT(string) !! Converts an integer number to a string. !! The WRITE statement will return an error message, if the number of !! digits of the integer number is larger the than the length of the !! supplied string. INTEGER, INTENT(IN) :: inumber CHARACTER(:), ALLOCATABLE :: string CHARACTER(RANGE(inumber) + 2) :: tmp WRITE (UNIT=tmp, FMT='(I0)') inumber string = TRIM(tmp) END FUNCTION integer_to_string SUBROUTINE uppercase(string) !! Convert all lower case characters in a string to upper case. CHARACTER(LEN=*), INTENT(INOUT) :: string INTEGER :: i, iascii DO i = 1, LEN_TRIM(string) iascii = ICHAR(string(i:i)) IF ((iascii >= 97) .AND. (iascii <= 122)) THEN string(i:i) = CHAR(iascii - 32) END IF END DO END SUBROUTINE uppercase ELEMENTAL SUBROUTINE str2int(str, int, stat) !! Convert a string to integer CHARACTER(LEN=*), INTENT(in) :: str INTEGER, INTENT(OUT) :: int, stat read (str, *, iostat=stat) int END SUBROUTINE str2int END MODULE dbcsr_string_utilities dbcsr-2.8.0/src/utils/dbcsr_toollib.F000066400000000000000000000212171472627742600175210ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_toollib !! Tools usually found in a standard library. USE dbcsr_array_sort, ONLY: dbcsr_1d_d_sort, & dbcsr_1d_i4_sort, & dbcsr_1d_i8_sort, & dbcsr_1d_s_sort USE dbcsr_kinds, ONLY: int_4, & int_8, & real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_toollib' ! Block sizes and arrays PUBLIC :: dbcsr_unpack_i8_2i4, make_coordinate_tuple PUBLIC :: swap ! math routines PUBLIC :: gcd, lcm ! utility routines PUBLIC :: sort, joaat_hash PUBLIC :: ordered_search PUBLIC :: atoi, atol, ator INTERFACE swap MODULE PROCEDURE iswap, bswap END INTERFACE INTERFACE sort MODULE PROCEDURE dbcsr_1d_i4_sort, dbcsr_1d_i8_sort MODULE PROCEDURE dbcsr_1d_s_sort, dbcsr_1d_d_sort END INTERFACE CONTAINS ELEMENTAL FUNCTION make_coordinate_tuple(most, least) RESULT(tuple) INTEGER, INTENT(IN) :: most, least INTEGER(KIND=int_8) :: tuple !tuple = IOR (ISHFT (most, 32), least) tuple = most tuple = IOR(ISHFT(tuple, 32), INT(least, int_8)) END FUNCTION make_coordinate_tuple ELEMENTAL SUBROUTINE iswap(a, b) !! Swaps two integers INTEGER, INTENT(INOUT) :: a, b !! Integers to swap !! Integers to swap INTEGER :: tmp tmp = a a = b b = tmp END SUBROUTINE iswap ELEMENTAL SUBROUTINE bswap(a, b) !! Swaps two logicals LOGICAL, INTENT(INOUT) :: a, b !! Logicals to swap !! Logicals to swap LOGICAL :: tmp tmp = a a = b b = tmp END SUBROUTINE bswap SUBROUTINE dbcsr_unpack_i8_2i4(merged, array_upper, array_lower) !! Splits an array of int8 values into two int4 arrays. INTEGER(KIND=int_8), DIMENSION(:), INTENT(IN) :: merged !! array of merged values INTEGER(KIND=int_4), DIMENSION(:), INTENT(OUT) :: array_upper, array_lower !! array to fill with the upper bytes of the merged values !! array to fill with the lower bytes of the merged values INTEGER(KIND=int_8), PARAMETER :: lmask8 = 4294967295_int_8 INTEGER :: i ! ! --------------------------------------------------------------------------- ! Lmask is used to filter in the lower 4 bytes and so its lower 32 bits are ! set to 1: lmask8 = 2^32-1. ! Umask is used to filter in the higher 4 bytes and so its higher 32 bits ! are set to 1: umask8 = 2^32-1 << 32 !lmask8 = 4294967295 ! 2^32-1 !umask8 = 18446744069414584320 ! (2^32-1) * 2^32 = (2^64-1)-(2^32-1) DO i = 1, SIZE(merged) array_upper(i) = INT(ISHFT(merged(i), -32), KIND=int_4) array_lower(i) = INT(IAND(merged(i), lmask8), KIND=int_4) END DO END SUBROUTINE dbcsr_unpack_i8_2i4 ELEMENTAL FUNCTION gcd(a, b) INTEGER, INTENT(IN) :: a, b INTEGER :: gcd INTEGER :: aa, ab, l, rem, s aa = ABS(a) ab = ABS(b) IF (aa < ab) THEN s = aa l = ab ELSE s = ab l = aa END IF IF (s .NE. 0) THEN DO rem = MOD(l, s) IF (rem == 0) EXIT l = s s = rem END DO GCD = s ELSE GCD = l END IF END FUNCTION gcd ELEMENTAL FUNCTION lcm(a, b) INTEGER, INTENT(IN) :: a, b INTEGER :: lcm INTEGER :: tmp tmp = gcd(a, b) IF (tmp == 0) THEN lcm = 0 ELSE ! could still overflow if the true lcm is larger than maxint lcm = ABS((a/tmp)*b) END IF END FUNCTION lcm FUNCTION joaat_hash(key) RESULT(hash_index) !! generates the hash of a string and the index in the table !! @note !! http://en.wikipedia.org/wiki/Hash_table !! http://www.burtleburtle.net/bob/hash/doobs.html !! However, since fortran doesn't have an unsigned 4 byte int !! we compute it using an integer with the appropriate range !! we return already the index in the table as a final result ! LIBXSMM: at least v1.9.0-6 is required #if defined(__LIBXSMM) && TO_VERSION(1, 10) <= TO_VERSION(LIBXSMM_CONFIG_VERSION_MAJOR, LIBXSMM_CONFIG_VERSION_MINOR) USE libxsmm, ONLY: libxsmm_hash INTEGER, PARAMETER :: seed = 0 INTEGER, DIMENSION(:), INTENT(IN) :: key !! a string of any length INTEGER :: hash_index hash_index = libxsmm_hash(key, seed) #else INTEGER, DIMENSION(:), INTENT(IN) :: key INTEGER :: hash_index INTEGER(KIND=int_8), PARAMETER :: b32 = 2_int_8**32 - 1_int_8 INTEGER :: i, j INTEGER(KIND=int_8) :: byte, hash hash = 0_int_8 DO i = 1, SIZE(key) DO j = 0, 3 byte = IAND(ISHFT(key(i), -j*8), 255) hash = IAND(hash + byte, b32) hash = IAND(hash + IAND(ISHFT(hash, 10), b32), b32) hash = IAND(IEOR(hash, IAND(ISHFT(hash, -6), b32)), b32) END DO END DO hash = IAND(hash + IAND(ISHFT(hash, 3), b32), b32) hash = IAND(IEOR(hash, IAND(ISHFT(hash, -11), b32)), b32) hash = IAND(hash + IAND(ISHFT(hash, 15), b32), b32) ! In fortran 4-byte-integers have only 31 bits because they are signed ! In fortran the rightmost (least significant) bit is in position 0 hash_index = INT(IBCLR(hash, 31)) #endif END FUNCTION joaat_hash PURE SUBROUTINE ordered_search(array, key, loc, found, lb, ub) !! search a value in an ordered array of indices INTEGER, DIMENSION(:), INTENT(IN) :: array INTEGER, INTENT(IN) :: key INTEGER, INTENT(OUT) :: loc LOGICAL, INTENT(OUT) :: found INTEGER, INTENT(IN), OPTIONAL :: lb, ub INTEGER :: high, low, val found = .FALSE. IF (PRESENT(lb)) THEN low = lb ELSE low = LBOUND(array, 1) END IF IF (PRESENT(ub)) THEN high = ub ELSE high = UBOUND(array, 1) END IF loc = (low + high)/2 DO WHILE (loc .GE. low .AND. loc .LE. high) val = array(loc) IF (val .EQ. key) THEN found = .TRUE. EXIT ELSEIF (val .LT. key) THEN low = loc + 1 ELSE high = loc - 1 END IF loc = (low + high)/2 END DO END SUBROUTINE ordered_search FUNCTION atoi(a) CHARACTER(len=*), INTENT(in) :: a INTEGER :: atoi READ (a, '(I9)') atoi END FUNCTION atoi FUNCTION atol(a) CHARACTER(len=*), INTENT(in) :: a LOGICAL :: atol READ (a, '(L1)') atol END FUNCTION atol FUNCTION ator(a) CHARACTER(len=*), INTENT(in) :: a REAL(real_8) :: ator READ (a, '(E26.15)') ator END FUNCTION ator END MODULE dbcsr_toollib dbcsr-2.8.0/src/work/000077500000000000000000000000001472627742600144105ustar00rootroot00000000000000dbcsr-2.8.0/src/work/PACKAGE000066400000000000000000000002321472627742600153630ustar00rootroot00000000000000{ "description": "DBCSR block level routines", "archive": "libdbcsr", "requires": ["../base", "../dist", "../utils", "../core", "../data", "../block"], } dbcsr-2.8.0/src/work/dbcsr_work_operations.F000066400000000000000000002404501472627742600211260ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_work_operations !! DBCSR work matrix utilities USE dbcsr_array_types, ONLY: array_data, & array_hold, & array_i1d_obj, & array_new, & array_nullify, & array_release, & array_size USE dbcsr_btree, ONLY: btree_data_cp2d, & btree_data_dp2d, & btree_data_sp2d, & btree_data_zp2d USE dbcsr_block_operations, ONLY: block_copy_c, & block_copy_d, & block_copy_s, & block_copy_z, & dbcsr_data_copy, & dbcsr_data_set USE dbcsr_config, ONLY: default_resize_factor USE dbcsr_data_methods, ONLY: & dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_get_memory_type, & dbcsr_data_get_size, dbcsr_data_get_size_referenced, dbcsr_data_get_type, dbcsr_data_hold, & dbcsr_data_init, dbcsr_data_new, dbcsr_data_release, dbcsr_data_set_size_referenced, & dbcsr_data_valid, dbcsr_get_data_p_c, dbcsr_get_data_p_d, dbcsr_get_data_p_s, & dbcsr_get_data_p_z USE dbcsr_data_operations, ONLY: dbcsr_data_copyall, & dbcsr_sort_data, & dbcsr_switch_data_area USE dbcsr_dist_methods, ONLY: dbcsr_distribution_has_threads, & dbcsr_distribution_hold, & dbcsr_distribution_make_threads, & dbcsr_distribution_ncols, & dbcsr_distribution_nrows, & dbcsr_distribution_release USE dbcsr_index_operations, ONLY: dbcsr_addto_index_array, & dbcsr_build_row_index, & dbcsr_clearfrom_index_array, & dbcsr_index_prune_deleted, & dbcsr_make_dbcsr_index, & dbcsr_make_index_exist, & dbcsr_repoint_index, & dbcsr_sort_indices USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, & dbcsr_iterator_start, & dbcsr_iterator_stop USE dbcsr_mem_methods, ONLY: dbcsr_memtype_equal USE dbcsr_methods, ONLY: & dbcsr_col_block_sizes, dbcsr_distribution, dbcsr_get_data_memory_type, & dbcsr_get_data_size_used, dbcsr_get_data_type, dbcsr_get_index_memory_type, & dbcsr_get_matrix_type, dbcsr_get_replication_type, dbcsr_matrix_counter, & dbcsr_max_col_size, dbcsr_max_row_size, dbcsr_mutable_destroy, dbcsr_mutable_init, & dbcsr_mutable_instantiated, dbcsr_mutable_new, dbcsr_mutable_release, dbcsr_name, & dbcsr_row_block_sizes, dbcsr_use_mutable, dbcsr_valid_index, dbcsr_wm_use_mutable USE dbcsr_ptr_util, ONLY: ensure_array_size USE dbcsr_toollib, ONLY: dbcsr_unpack_i8_2i4, & sort USE dbcsr_string_utilities, ONLY: uppercase USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_iterator, dbcsr_memtype_default, & dbcsr_memtype_type, dbcsr_meta_size, dbcsr_num_slots, dbcsr_repl_col, dbcsr_repl_full, & dbcsr_repl_none, dbcsr_repl_row, dbcsr_slot_blk_p, dbcsr_slot_col_i, dbcsr_slot_home_coli, & dbcsr_slot_home_pcol, dbcsr_slot_home_prow, dbcsr_slot_home_rowi, dbcsr_slot_home_vpcol, & dbcsr_slot_home_vprow, dbcsr_slot_nblkcols_local, dbcsr_slot_nblkcols_total, & dbcsr_slot_nblkrows_local, dbcsr_slot_nblkrows_total, dbcsr_slot_nblks, & dbcsr_slot_nfullcols_local, dbcsr_slot_nfullcols_total, dbcsr_slot_nfullrows_local, & dbcsr_slot_nfullrows_total, dbcsr_slot_nze, dbcsr_slot_row_p, dbcsr_slot_size, dbcsr_type, & dbcsr_type_antihermitian, dbcsr_type_antisymmetric, dbcsr_type_complex_4, & dbcsr_type_complex_8, dbcsr_type_hermitian, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_8, dbcsr_type_real_default, dbcsr_type_symmetric, dbcsr_work_type USE dbcsr_dist_util, ONLY: convert_sizes_to_offsets, & dbcsr_calc_block_sizes, & dbcsr_verify_matrix, & meta_from_dist USE dbcsr_kinds, ONLY: default_string_length, & int_8, & real_4, & real_8 #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads, omp_in_parallel IMPLICIT NONE PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_work_operations' LOGICAL, PARAMETER :: careful_mod = .FALSE. PUBLIC :: dbcsr_create, dbcsr_work_create, dbcsr_finalize, dbcsr_special_finalize PUBLIC :: dbcsr_add_wm_from_matrix, & add_work_coordinate PUBLIC :: dbcsr_work_destroy INTERFACE dbcsr_create MODULE PROCEDURE dbcsr_create_new, dbcsr_create_template END INTERFACE TYPE i_array_p INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: p => NULL() END TYPE i_array_p CONTAINS SUBROUTINE dbcsr_create_new(matrix, name, dist, matrix_type, & row_blk_size, col_blk_size, row_blk_size_obj, col_blk_size_obj, & nze, data_type, data_buffer, & data_memory_type, index_memory_type, & max_rbs, max_cbs, & row_blk_offset, col_blk_offset, & thread_dist, & reuse, reuse_arrays, mutable_work, make_index, replication_type) !! Creates a matrix, allocating the essentials. !! !! The matrix itself is allocated, as well as the essential parts of !! the index. When passed the nze argument, the data is also allocated !! to that size. !! see dbcsr_types.F TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! new matrix CHARACTER(len=*), INTENT(IN) :: name TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist !! distribution_2d distribution CHARACTER, INTENT(IN) :: matrix_type !! 'N' for normal, 'T' for transposed, 'S' for symmetric, and 'A' for antisymmetric INTEGER, DIMENSION(:), INTENT(INOUT), POINTER, & CONTIGUOUS, OPTIONAL :: row_blk_size, col_blk_size TYPE(array_i1d_obj), INTENT(IN), OPTIONAL :: row_blk_size_obj, col_blk_size_obj INTEGER, INTENT(IN), OPTIONAL :: nze, data_type !! number of elements !! type of data from 'rRcC' for single/double precision real/complex, default is 'R' TYPE(dbcsr_data_obj), INTENT(IN), OPTIONAL :: data_buffer TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: data_memory_type, index_memory_type !! allocate indices and data using special memory !! allocate indices using special memory INTEGER, INTENT(IN), OPTIONAL :: max_rbs, max_cbs TYPE(array_i1d_obj), INTENT(IN), OPTIONAL :: row_blk_offset, col_blk_offset TYPE(dbcsr_distribution_obj), INTENT(IN), OPTIONAL :: thread_dist LOGICAL, INTENT(IN), OPTIONAL :: reuse, reuse_arrays, mutable_work, & make_index !! reuses an existing matrix, default is to create a fresh one !! uses the mutable data for working and not the append-only data; default is append-only CHARACTER, INTENT(IN), OPTIONAL :: replication_type !! replication to be used for this matrix; default is dbcsr_repl_none CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_create_new' CHARACTER :: matrix_type_l INTEGER :: handle, my_nze INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: vec_col_blk_offset, vec_row_blk_offset INTEGER, DIMENSION(dbcsr_meta_size) :: new_meta LOGICAL :: hijack, my_make_index ! --------------------------------------------------------------------------- MARK_USED(thread_dist) ! only used with OMP CALL timeset(routineN, handle) ! Reuse matrix only if has actually been allocated. hijack = ASSOCIATED(matrix%index) IF (PRESENT(reuse)) hijack = reuse my_make_index = .TRUE. IF (PRESENT(make_index)) my_make_index = make_index IF (.NOT. hijack) THEN matrix = dbcsr_type() matrix%refcount = 1 END IF !$OMP CRITICAL (crit_counter) matrix%serial_number = dbcsr_matrix_counter dbcsr_matrix_counter = dbcsr_matrix_counter + 1 !$OMP END CRITICAL (crit_counter) ! Mark matrix index as having an invalid index. matrix%valid = .FALSE. matrix%name = name ! Sets the type of matrix building/modifying work structures. IF (PRESENT(mutable_work)) THEN matrix%work_mutable = mutable_work ELSE matrix%work_mutable = .FALSE. END IF ! Sets the correct data type. IF (PRESENT(data_type)) THEN SELECT CASE (data_type) CASE (dbcsr_type_real_4) matrix%data_type = dbcsr_type_real_4 CASE (dbcsr_type_real_8) matrix%data_type = dbcsr_type_real_8 CASE (dbcsr_type_complex_4) matrix%data_type = dbcsr_type_complex_4 CASE (dbcsr_type_complex_8) matrix%data_type = dbcsr_type_complex_8 CASE DEFAULT DBCSR_ABORT("Invalid matrix type") END SELECT ELSE matrix%data_type = dbcsr_type_real_default END IF matrix%data_memory_type = dbcsr_memtype_default IF (PRESENT(data_memory_type)) & matrix%data_memory_type = data_memory_type matrix%index_memory_type = dbcsr_memtype_default IF (PRESENT(index_memory_type)) & matrix%index_memory_type = index_memory_type IF (hijack) THEN ! Release/deallocate elements that are replaced or not needed ! by the new matrix. This is similar to what dbcsr_destroy ! does, except that it keeps the index and data. CALL array_release(matrix%row_blk_size) CALL array_release(matrix%col_blk_size) CALL array_release(matrix%row_blk_offset) CALL array_release(matrix%col_blk_offset) IF (matrix%has_local_rows) & CALL array_release(matrix%local_rows) IF (matrix%has_global_rows) & CALL array_release(matrix%global_rows) IF (matrix%has_local_cols) & CALL array_release(matrix%local_cols) IF (matrix%has_global_cols) & CALL array_release(matrix%global_cols) CALL dbcsr_distribution_release(matrix%dist) IF (ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_destroy_all(matrix) END IF CALL array_nullify(matrix%local_rows) CALL array_nullify(matrix%global_rows) CALL array_nullify(matrix%local_cols) CALL array_nullify(matrix%global_cols) ! IF (matrix%data_type /= matrix%data_area%d%data_type) & DBCSR_ABORT("Inconsistent data type for the existing buffer.") CALL dbcsr_data_set_size_referenced(matrix%data_area, 0) ELSE ! Invalidate index NULLIFY (matrix%index) ! Invalidate data IF (PRESENT(data_buffer)) THEN IF (.NOT. dbcsr_data_valid(data_buffer)) & DBCSR_ABORT("Input data buffer not valid.") IF (matrix%data_type /= data_buffer%d%data_type) & DBCSR_ABORT("Input buffer data type different by matrix data type.") matrix%data_memory_type = data_buffer%d%memory_type matrix%data_area = data_buffer CALL dbcsr_data_hold(matrix%data_area) ELSE CALL dbcsr_data_init(matrix%data_area) END IF END IF ! These are always invalidated. NULLIFY (matrix%row_p, matrix%col_i, matrix%blk_p, matrix%thr_c, & matrix%coo_l) IF (PRESENT(row_blk_size_obj)) THEN matrix%row_blk_size = row_blk_size_obj CALL array_hold(matrix%row_blk_size) ELSEIF (PRESENT(row_blk_size)) THEN CALL array_new(matrix%row_blk_size, row_blk_size, gift=reuse_arrays) ELSE DBCSR_ABORT("Missing row_blk_size") END IF IF (PRESENT(max_rbs)) THEN matrix%max_rbs = max_rbs ELSE IF (array_size(matrix%row_blk_size) .GT. 0) THEN matrix%max_rbs = MAXVAL(array_data(matrix%row_blk_size)) ELSE matrix%max_rbs = 0 END IF IF (PRESENT(col_blk_size_obj)) THEN matrix%col_blk_size = col_blk_size_obj CALL array_hold(matrix%col_blk_size) ELSEIF (PRESENT(col_blk_size)) THEN CALL array_new(matrix%col_blk_size, col_blk_size, gift=reuse_arrays) ELSE DBCSR_ABORT("Missing col_blk_size") END IF IF (PRESENT(max_cbs)) THEN matrix%max_cbs = max_cbs ELSE IF (array_size(matrix%col_blk_size) .GT. 0) THEN matrix%max_cbs = MAXVAL(array_data(matrix%col_blk_size)) ELSE matrix%max_cbs = 0 END IF ! IF (array_size(matrix%row_blk_size) /= dbcsr_distribution_nrows(dist)) & DBCSR_ABORT("Number of blocked rows does match blocked row distribution.") IF (array_size(matrix%col_blk_size) /= dbcsr_distribution_ncols(dist)) & DBCSR_ABORT("Number of blocked columns does match blocked column distribution.") ! initialize row/col offsets IF (PRESENT(row_blk_offset)) THEN IF (dbcsr_distribution_nrows(dist) + 1 /= array_size(row_blk_offset)) & CALL dbcsr_abort(__LOCATION__, & "Number of blocked offset rows does match blocked row distribution.") matrix%row_blk_offset = row_blk_offset CALL array_hold(matrix%row_blk_offset) ELSE ALLOCATE (vec_row_blk_offset(array_size(matrix%row_blk_size) + 1)) CALL convert_sizes_to_offsets(array_data(matrix%row_blk_size), vec_row_blk_offset) CALL array_new(matrix%row_blk_offset, vec_row_blk_offset, gift=.TRUE.) END IF IF (PRESENT(col_blk_offset)) THEN IF (dbcsr_distribution_ncols(dist) + 1 /= array_size(col_blk_offset)) & CALL dbcsr_abort(__LOCATION__, & "Number of blocked offset columns does match blocked column distribution.") matrix%col_blk_offset = col_blk_offset CALL array_hold(matrix%col_blk_offset) ELSE ALLOCATE (vec_col_blk_offset(array_size(matrix%col_blk_size) + 1)) CALL convert_sizes_to_offsets(array_data(matrix%col_blk_size), vec_col_blk_offset) CALL array_new(matrix%col_blk_offset, vec_col_blk_offset, gift=.TRUE.) END IF matrix%dist = dist CALL dbcsr_distribution_hold(matrix%dist) !$ IF (.NOT. dbcsr_distribution_has_threads(matrix%dist) .AND. PRESENT(thread_dist)) THEN !$ IF (dbcsr_distribution_has_threads(thread_dist)) THEN !$ matrix%dist%d%num_threads = thread_dist%d%num_threads !$ matrix%dist%d%has_thread_dist = .TRUE. !$ matrix%dist%d%thread_dist = thread_dist%d%thread_dist !$ CALL array_hold(matrix%dist%d%thread_dist) !$ END IF !$ END IF !$ IF (.NOT. dbcsr_distribution_has_threads(matrix%dist)) THEN !$ CALL dbcsr_distribution_make_threads(matrix%dist, & !$ array_data(matrix%row_blk_size)) !$ END IF ! Set up some data. IF (my_make_index) THEN CALL meta_from_dist(new_meta, dist, array_data(matrix%row_blk_size), & array_data(matrix%col_blk_size)) matrix%nblkrows_total = new_meta(dbcsr_slot_nblkrows_total) matrix%nblkcols_total = new_meta(dbcsr_slot_nblkcols_total) matrix%nfullrows_total = new_meta(dbcsr_slot_nfullrows_total) matrix%nfullcols_total = new_meta(dbcsr_slot_nfullcols_total) matrix%nblkrows_local = new_meta(dbcsr_slot_nblkrows_local) matrix%nblkcols_local = new_meta(dbcsr_slot_nblkcols_local) matrix%nfullrows_local = new_meta(dbcsr_slot_nfullrows_local) matrix%nfullcols_local = new_meta(dbcsr_slot_nfullcols_local) END IF my_nze = 0; IF (PRESENT(nze)) my_nze = nze matrix%nblks = 0 matrix%nze = 0 IF (PRESENT(replication_type)) THEN IF (replication_type .NE. dbcsr_repl_none & .AND. replication_type .NE. dbcsr_repl_full & .AND. replication_type .NE. dbcsr_repl_row & .AND. replication_type .NE. dbcsr_repl_col) & DBCSR_ABORT("Invalid replication type '"//replication_type//"'") IF (replication_type .EQ. dbcsr_repl_row .OR. replication_type .EQ. dbcsr_repl_col) & DBCSR_WARN("Row and column replication not fully supported") matrix%replication_type = replication_type ELSE matrix%replication_type = dbcsr_repl_none END IF ! ! Setup a matrix from scratch IF (.NOT. hijack) THEN IF (.NOT. PRESENT(data_buffer)) THEN CALL dbcsr_data_new(matrix%data_area, matrix%data_type, my_nze, & memory_type=matrix%data_memory_type) CALL dbcsr_data_set_size_referenced(matrix%data_area, 0) END IF ! IF (my_make_index) THEN NULLIFY (matrix%index) CALL ensure_array_size(matrix%index, lb=1, ub=dbcsr_num_slots, & zero_pad=.TRUE., memory_type=matrix%index_memory_type) END IF END IF IF (my_make_index) THEN IF (LBOUND(matrix%index, 1) .GT. 1 & .OR. UBOUND(matrix%index, 1) .LT. dbcsr_num_slots) & DBCSR_ABORT("Index is not large enough") matrix%index(1:dbcsr_num_slots) = 0 matrix%index(1:dbcsr_meta_size) = new_meta(1:dbcsr_meta_size) matrix%index(dbcsr_slot_size) = dbcsr_num_slots END IF ! matrix%symmetry = .FALSE. matrix%negate_real = .FALSE. matrix%negate_imaginary = .FALSE. !matrix%transpose = .FALSE. matrix_type_l = matrix_type CALL uppercase(matrix_type_l) SELECT CASE (matrix_type_l) CASE (dbcsr_type_no_symmetry) CASE (dbcsr_type_symmetric) matrix%symmetry = .TRUE. CASE (dbcsr_type_antisymmetric) matrix%symmetry = .TRUE. matrix%negate_real = .TRUE. matrix%negate_imaginary = .TRUE. CASE (dbcsr_type_hermitian) matrix%symmetry = .TRUE. matrix%negate_imaginary = .TRUE. CASE (dbcsr_type_antihermitian) matrix%symmetry = .TRUE. matrix%negate_real = .TRUE. CASE DEFAULT DBCSR_ABORT("Invalid matrix type.") END SELECT matrix%bcsc = .FALSE. matrix%local_indexing = .FALSE. matrix%list_indexing = .FALSE. CALL array_nullify(matrix%local_rows) CALL array_nullify(matrix%global_rows) CALL array_nullify(matrix%local_cols) CALL array_nullify(matrix%global_cols) matrix%has_local_rows = .FALSE. matrix%has_global_rows = .FALSE. matrix%has_local_cols = .FALSE. matrix%has_global_cols = .FALSE. IF (my_make_index) THEN CALL dbcsr_make_index_exist(matrix) END IF matrix%valid = .TRUE. CALL timestop(handle) END SUBROUTINE dbcsr_create_new SUBROUTINE dbcsr_create_template(matrix, template, name, dist, matrix_type, & row_blk_size, col_blk_size, row_blk_size_obj, col_blk_size_obj, & nze, data_type, & data_buffer, data_memory_type, index_memory_type, & max_rbs, max_cbs, & row_blk_offset, col_blk_offset, & reuse_arrays, mutable_work, make_index, replication_type) TYPE(dbcsr_type), INTENT(INOUT) :: matrix TYPE(dbcsr_type), INTENT(IN) :: template CHARACTER(len=*), INTENT(IN), OPTIONAL :: name TYPE(dbcsr_distribution_obj), INTENT(IN), OPTIONAL :: dist CHARACTER, INTENT(IN), OPTIONAL :: matrix_type INTEGER, DIMENSION(:), INTENT(INOUT), OPTIONAL, & POINTER, CONTIGUOUS :: row_blk_size, col_blk_size TYPE(array_i1d_obj), INTENT(IN), OPTIONAL :: row_blk_size_obj, col_blk_size_obj INTEGER, INTENT(IN), OPTIONAL :: nze, data_type TYPE(dbcsr_data_obj), INTENT(IN), OPTIONAL :: data_buffer TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: data_memory_type, index_memory_type INTEGER, INTENT(IN), OPTIONAL :: max_rbs, max_cbs TYPE(array_i1d_obj), INTENT(IN), OPTIONAL :: row_blk_offset, col_blk_offset LOGICAL, INTENT(IN), OPTIONAL :: reuse_arrays, mutable_work, make_index CHARACTER, INTENT(IN), OPTIONAL :: replication_type CHARACTER :: new_matrix_type, new_replication_type CHARACTER(len=default_string_length) :: new_name INTEGER :: new_data_type, new_max_cbs, new_max_rbs LOGICAL :: my_make_index, new_mutable_work TYPE(array_i1d_obj) :: new_col_blk_offset, new_row_blk_offset TYPE(dbcsr_distribution_obj) :: new_dist TYPE(dbcsr_memtype_type) :: new_data_memory_type, & new_index_memory_type INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_size ! --------------------------------------------------------------------------- IF (PRESENT(name)) THEN new_name = TRIM(name) ELSE new_name = TRIM(dbcsr_name(template)) END IF IF (PRESENT(dist)) THEN new_dist = dist ELSE new_dist = dbcsr_distribution(template) END IF IF (PRESENT(matrix_type)) THEN new_matrix_type = matrix_type ELSE new_matrix_type = dbcsr_get_matrix_type(template) END IF ! IF ((PRESENT(row_blk_size) .NEQV. PRESENT(col_blk_size)) .OR. & (PRESENT(row_blk_size_obj) .NEQV. PRESENT(col_blk_size_obj))) THEN DBCSR_ABORT("Both row_blk_size and col_blk_size must be provided") END IF ! IF (PRESENT(max_rbs)) new_max_rbs = max_rbs IF (PRESENT(row_blk_offset)) new_row_blk_offset = row_blk_offset NULLIFY (blk_size) IF (PRESENT(row_blk_size_obj)) THEN blk_size => array_data(row_blk_size_obj) ELSEIF (PRESENT(row_blk_size)) THEN blk_size => row_blk_size END IF IF (ASSOCIATED(blk_size)) THEN IF (.NOT. PRESENT(max_rbs)) & new_max_rbs = MAXVAL(blk_size) ELSE IF (.NOT. PRESENT(max_rbs)) & new_max_rbs = dbcsr_max_row_size(template) IF (.NOT. PRESENT(row_blk_offset)) & new_row_blk_offset = template%row_blk_offset END IF ! IF (PRESENT(max_cbs)) new_max_cbs = max_cbs IF (PRESENT(col_blk_offset)) new_col_blk_offset = col_blk_offset NULLIFY (blk_size) IF (PRESENT(col_blk_size_obj)) THEN blk_size => array_data(col_blk_size_obj) ELSEIF (PRESENT(col_blk_size)) THEN blk_size => col_blk_size END IF IF (ASSOCIATED(blk_size)) THEN IF (.NOT. PRESENT(max_cbs)) & new_max_cbs = MAXVAL(blk_size) ELSE IF (.NOT. PRESENT(max_cbs)) & new_max_cbs = dbcsr_max_col_size(template) IF (.NOT. PRESENT(col_blk_offset)) & new_col_blk_offset = template%col_blk_offset END IF IF (PRESENT(data_type)) THEN new_data_type = data_type ELSE new_data_type = dbcsr_get_data_type(template) END IF IF (PRESENT(data_memory_type)) THEN new_data_memory_type = data_memory_type ELSE new_data_memory_type = dbcsr_get_data_memory_type(template) END IF IF (PRESENT(index_memory_type)) THEN new_index_memory_type = index_memory_type ELSE new_index_memory_type = dbcsr_get_index_memory_type(template) END IF IF (PRESENT(replication_type)) THEN new_replication_type = replication_type ELSE new_replication_type = dbcsr_get_replication_type(template) END IF IF (PRESENT(mutable_work)) THEN new_mutable_work = mutable_work ELSE new_mutable_work = dbcsr_use_mutable(template) END IF IF (PRESENT(row_blk_size_obj)) THEN CALL dbcsr_create(matrix, name=new_name, dist=new_dist, & matrix_type=new_matrix_type, & row_blk_size_obj=row_blk_size_obj, & col_blk_size_obj=col_blk_size_obj, & nze=nze, & data_type=new_data_type, & data_buffer=data_buffer, & data_memory_type=new_data_memory_type, & index_memory_type=new_index_memory_type, & max_rbs=new_max_rbs, max_cbs=new_max_cbs, & row_blk_offset=row_blk_offset, col_blk_offset=col_blk_offset, & reuse_arrays=reuse_arrays, & mutable_work=new_mutable_work, & make_index=make_index, & replication_type=new_replication_type) ELSEIF (PRESENT(row_blk_size)) THEN CALL dbcsr_create(matrix, name=new_name, dist=new_dist, & matrix_type=new_matrix_type, & row_blk_size=row_blk_size, & col_blk_size=col_blk_size, & nze=nze, & data_type=new_data_type, & data_buffer=data_buffer, & data_memory_type=new_data_memory_type, & index_memory_type=new_index_memory_type, & max_rbs=new_max_rbs, max_cbs=new_max_cbs, & row_blk_offset=row_blk_offset, col_blk_offset=col_blk_offset, & reuse_arrays=reuse_arrays, & mutable_work=new_mutable_work, & make_index=make_index, & replication_type=new_replication_type) ELSE CALL dbcsr_create(matrix, name=new_name, dist=new_dist, & matrix_type=new_matrix_type, & row_blk_size_obj=template%row_blk_size, & col_blk_size_obj=template%col_blk_size, & nze=nze, & data_type=new_data_type, & data_buffer=data_buffer, & data_memory_type=new_data_memory_type, & index_memory_type=new_index_memory_type, & max_rbs=new_max_rbs, max_cbs=new_max_cbs, & row_blk_offset=new_row_blk_offset, col_blk_offset=new_col_blk_offset, & thread_dist=dbcsr_distribution(template), & reuse_arrays=reuse_arrays, & mutable_work=new_mutable_work, & make_index=make_index, & replication_type=new_replication_type) END IF ! Copy stuff from the meta-array. These are not normally needed, ! but have to be here for creating matrices from "image" matrices. my_make_index = .TRUE. IF (PRESENT(make_index)) my_make_index = make_index IF (my_make_index) THEN matrix%index(dbcsr_slot_home_prow) = template%index(dbcsr_slot_home_prow) matrix%index(dbcsr_slot_home_rowi) = template%index(dbcsr_slot_home_rowi) matrix%index(dbcsr_slot_home_pcol) = template%index(dbcsr_slot_home_pcol) matrix%index(dbcsr_slot_home_coli) = template%index(dbcsr_slot_home_coli) matrix%index(dbcsr_slot_home_vprow) = template%index(dbcsr_slot_home_vprow) matrix%index(dbcsr_slot_home_vpcol) = template%index(dbcsr_slot_home_vpcol) END IF IF (PRESENT(row_blk_size) .AND. .NOT. PRESENT(row_blk_offset)) THEN CALL array_release(new_row_blk_offset) END IF IF (PRESENT(col_blk_size) .AND. .NOT. PRESENT(col_blk_offset)) THEN CALL array_release(new_col_blk_offset) END IF END SUBROUTINE dbcsr_create_template SUBROUTINE dbcsr_init_wm(wm, data_type, nblks_guess, sizedata_guess, memory_type) !! Initializes one work matrix TYPE(dbcsr_work_type), INTENT(OUT) :: wm !! initialized work matrix INTEGER, INTENT(IN) :: data_type INTEGER, INTENT(IN), OPTIONAL :: nblks_guess, sizedata_guess !! estimated number of blocks !! estimated size of data TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: memory_type CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_init_wm' INTEGER :: handle, nblks, stat ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) wm%lastblk = 0 wm%datasize = 0 ! Index IF (PRESENT(nblks_guess)) THEN nblks = nblks_guess IF (nblks_guess < 0) & DBCSR_ABORT("Can not have negative block count.") ALLOCATE (wm%row_i(nblks), stat=stat) IF (stat /= 0) DBCSR_ABORT("wm%row_i") ALLOCATE (wm%col_i(nblks), stat=stat) IF (stat /= 0) DBCSR_ABORT("wm%col_i") ALLOCATE (wm%blk_p(nblks), stat=stat) IF (stat /= 0) DBCSR_ABORT("wm%blk_p") ELSE NULLIFY (wm%row_i, wm%col_i, wm%blk_p) !nblks = CEILING (REAL (matrix%nblkrows_local * matrix%nblkcols_local)& ! / REAL (dbcsr_mp_numnodes (dbcsr_distribution_mp (matrix%dist)))) END IF ! Data CALL dbcsr_data_init(wm%data_area) IF (PRESENT(sizedata_guess)) THEN IF (sizedata_guess < 0) & DBCSR_ABORT("Can not have negative data size.") CALL dbcsr_data_new(wm%data_area, data_type, & data_size=sizedata_guess, memory_type=memory_type) ELSE CALL dbcsr_data_new(wm%data_area, data_type, memory_type=memory_type) END IF CALL dbcsr_mutable_init(wm%mutable) IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_init_wm SUBROUTINE dbcsr_work_create(matrix, nblks_guess, sizedata_guess, n, & work_mutable, memory_type) !! Creates a the working matrix(es) for a DBCSR matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! new matrix INTEGER, INTENT(IN), OPTIONAL :: nblks_guess, sizedata_guess, n !! estimated number of blocks !! estimated size of data !! number work matrices to create, default is 1 LOGICAL, INTENT(in), OPTIONAL :: work_mutable !! use mutable work type, default is what was specified in create TYPE(dbcsr_memtype_type), INTENT(IN), OPTIONAL :: memory_type CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_work_create' INTEGER :: handle, iw, nw, ow LOGICAL :: wms_new, wms_realloc TYPE(dbcsr_work_type), DIMENSION(:), POINTER :: wms ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (PRESENT(n)) THEN nw = n ELSE nw = 1 !$ IF (omp_in_parallel()) THEN !$ nw = omp_get_num_threads() !$ ELSE !$ nw = omp_get_max_threads() !$ END IF END IF !$OMP MASTER wms_new = .NOT. ASSOCIATED(matrix%wms) wms_realloc = .FALSE. IF (ASSOCIATED(matrix%wms)) THEN ow = SIZE(matrix%wms) IF (ow .LT. nw) & DBCSR_WARN("Number of work matrices less than threads.") IF (ow .LT. nw) wms_realloc = .TRUE. END IF IF (PRESENT(work_mutable)) THEN matrix%work_mutable = work_mutable END IF IF (wms_realloc) THEN ALLOCATE (wms(nw)) wms(1:ow) = matrix%wms(1:ow) DEALLOCATE (matrix%wms) matrix%wms => wms DO iw = ow + 1, nw CALL dbcsr_init_wm(matrix%wms(iw), matrix%data_type, & nblks_guess=nblks_guess, sizedata_guess=sizedata_guess, & memory_type=memory_type) IF (matrix%work_mutable) & CALL dbcsr_mutable_new(matrix%wms(iw)%mutable, & dbcsr_get_data_type(matrix)) END DO END IF IF (wms_new) THEN ALLOCATE (matrix%wms(nw)) DO iw = 1, nw CALL dbcsr_init_wm(matrix%wms(iw), matrix%data_type, & nblks_guess=nblks_guess, sizedata_guess=sizedata_guess, & memory_type=memory_type) IF (matrix%work_mutable) & CALL dbcsr_mutable_new(matrix%wms(iw)%mutable, & dbcsr_get_data_type(matrix)) END DO END IF matrix%valid = .FALSE. !$OMP END MASTER CALL timestop(handle) END SUBROUTINE dbcsr_work_create SUBROUTINE dbcsr_finalize(matrix, reshuffle) !! Creates the final dbcsr_type matrix from the working matrix. !! Work matrices (array or tree-based) are merged into the base DBCSR matrix. !! If a matrix is marked as having a valid index, then nothing is done. !! Deleted blocks are pruned from the index. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! final matrix LOGICAL, INTENT(IN), OPTIONAL :: reshuffle !! whether the data should be reshuffled, default is false CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_finalize' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, i, nblks, nwms, start_offset INTEGER, ALLOCATABLE, DIMENSION(:) :: empty_row_p INTEGER, DIMENSION(:), POINTER, SAVE :: old_blk_p, old_col_i, old_row_p LOGICAL :: can_quick, fake_row_p, sort_data, spawn ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) !$OMP MASTER NULLIFY (old_blk_p, old_col_i, old_row_p) !$OMP END MASTER !$OMP BARRIER ! If the matrix is not marked as dirty then skip the work. IF (dbcsr_valid_index(matrix)) THEN !"No need to finalize a valid matrix, skipping." ! ! A matrix with a valid index should not have associated work ! arrays. This may happen when this routine is called on a ! matrix that was not changed. !$OMP BARRIER !$OMP MASTER IF (ASSOCIATED(matrix%wms)) & CALL dbcsr_work_destroy_all(matrix) matrix%valid = .TRUE. !$OMP END MASTER !$OMP BARRIER CALL timestop(handle) RETURN END IF ! ! If possible, data copying is avoided. IF (PRESENT(reshuffle)) THEN sort_data = reshuffle ELSE sort_data = .FALSE. END IF ! ! Now make sure that a valid row_p exists. Also clear the row_p if ! the matrix is declared to have 0 blocks. !$OMP MASTER fake_row_p = .NOT. ASSOCIATED(matrix%row_p) IF (ASSOCIATED(matrix%row_p)) THEN fake_row_p = SIZE(matrix%row_p) .LE. 1 END IF fake_row_p = fake_row_p .OR. matrix%nblks .EQ. 0 !$OMP END MASTER ! ! See where data will be appended in the main data ! area. Alternatively, set to the start if the matrix is declared ! to have no data. (This value is ignored if reshuffle is true ! because the main data area is always new.) start_offset = matrix%nze i = dbcsr_get_data_size_used(matrix) !$OMP MASTER matrix%nze = 0 !$OMP END MASTER !$OMP BARRIER !$OMP ATOMIC matrix%nze = matrix%nze + i !$OMP BARRIER IF (dbg) THEN WRITE (*, *) routineN//" sizes", matrix%nze, i, & dbcsr_data_get_size_referenced(matrix%data_area), & dbcsr_data_get_size(matrix%data_area) END IF IF (.FALSE. .AND. dbcsr_data_get_size_referenced(matrix%data_area) .NE. & matrix%nze) THEN IF (matrix%nze .NE. dbcsr_data_get_size_referenced(matrix%data_area)) & DBCSR_WARN("Should reshuffle.") IF (ASSOCIATED(matrix%wms)) THEN sort_data = .NOT. dbcsr_wm_use_mutable(matrix%wms(1)) END IF END IF IF (sort_data .AND. matrix%nze .GT. 0) THEN CALL dbcsr_add_wm_from_matrix(matrix) matrix%nze = 0 !$OMP MASTER fake_row_p = .TRUE. !$OMP END MASTER END IF start_offset = dbcsr_data_get_size_referenced(matrix%data_area) + 1 IF (matrix%nze .EQ. 0) start_offset = 1 !$OMP MASTER matrix%index(dbcsr_slot_nze) = matrix%nze IF (fake_row_p) THEN ALLOCATE (empty_row_p(matrix%nblkrows_total + 1)) empty_row_p(:) = 0 CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, & DATA=empty_row_p, extra=0) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, & reservation=0) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & reservation=0) CALL dbcsr_repoint_index(matrix) END IF !$OMP END MASTER ! !$OMP BARRIER can_quick = can_quickly_finalize(matrix) !$OMP BARRIER ! If the matrix, work matrices, and environment fit several ! criteria, then a quick O(1) finalization is performed. IF (can_quick .AND. .NOT. sort_data) THEN CALL quick_finalize(matrix) ELSE ! !$OMP MASTER ! ! Create work matrices if not yet existing IF (.NOT. ASSOCIATED(matrix%wms)) THEN nwms = 1 !$ nwms = omp_get_num_threads() CALL dbcsr_work_create(matrix, n=nwms) END IF !$OMP END MASTER !$OMP BARRIER ! ! Ensure index arrays at least exist. !$OMP DO SCHEDULE (STATIC, 1) DO i = 1, SIZE(matrix%wms) IF (.NOT. ASSOCIATED(matrix%wms(i)%row_i)) THEN CALL ensure_array_size(matrix%wms(i)%row_i, ub=0) END IF IF (.NOT. ASSOCIATED(matrix%wms(i)%col_i)) THEN CALL ensure_array_size(matrix%wms(i)%col_i, ub=0) END IF IF (.NOT. ASSOCIATED(matrix%wms(i)%blk_p)) THEN CALL ensure_array_size(matrix%wms(i)%blk_p, ub=0) END IF END DO !$OMP ENDDO ! ! Check for deleted blocks !$OMP MASTER nblks = matrix%row_p(matrix%nblkrows_total + 1) IF (ANY(matrix%blk_p(1:nblks) .EQ. 0)) THEN CALL dbcsr_index_prune_deleted(matrix) END IF old_row_p => matrix%row_p old_col_i => matrix%col_i old_blk_p => matrix%blk_p !$OMP END MASTER ! !$OMP BARRIER ! Check to see if we will need to create a parallel environment ! (needed when there are multiple work matrices but we are not ! in an OpenMP parallel section.) ! ! A parallel section is created and used when the matrix has ! more work matrices. It's a shortcut when the finalize is ! called from a non-parallel environment whereas the matrix was ! built/modified in a parallel environment nwms = SIZE(matrix%wms) spawn = .FALSE. !$ IF (.NOT. omp_in_parallel()) THEN !$ IF (nwms .GT. 1) spawn = .TRUE. !$ END IF IF (spawn) THEN !$OMP PARALLEL IF (spawn) & !$OMP DEFAULT (NONE) & !$OMP SHARED (matrix, old_row_p, old_col_i, old_blk_p,& !$OMP start_offset, sort_data) CALL dbcsr_merge_all(matrix, & old_row_p, old_col_i, old_blk_p, & sort_data=sort_data) !$OMP END PARALLEL ELSE CALL dbcsr_merge_all(matrix, & old_row_p, old_col_i, old_blk_p, & sort_data=sort_data) END IF END IF !$OMP BARRIER !$OMP MASTER ! Clean up. IF (ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_destroy_all(matrix) END IF matrix%valid = .TRUE. !$OMP END MASTER !$OMP BARRIER IF (dbg) THEN !$OMP SINGLE CALL dbcsr_verify_matrix(matrix) !$OMP END SINGLE END IF !$OMP MASTER IF (fake_row_p) THEN DEALLOCATE (empty_row_p) END IF !$OMP END MASTER !$OMP BARRIER CALL timestop(handle) END SUBROUTINE dbcsr_finalize SUBROUTINE dbcsr_special_finalize(matrix, reshuffle) TYPE(dbcsr_type), INTENT(INOUT) :: matrix LOGICAL, INTENT(IN), OPTIONAL :: reshuffle CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_special_finalize' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle LOGICAL :: can_quick, sort_data ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (matrix%nblks .NE. 0) & DBCSR_ABORT("Optimized finalize requires empty matrix.") IF (dbcsr_valid_index(matrix)) & DBCSR_ABORT("Optimized finalize requires invalid matrix.") IF (.NOT. ASSOCIATED(matrix%wms)) & DBCSR_ABORT("Optimized finalize requires work matrices exist.") IF (SIZE(matrix%wms) .NE. 1) & DBCSR_ABORT("Optimized finalize requires single work matrix") ! ! If possible, data copying is avoided. IF (PRESENT(reshuffle)) THEN sort_data = reshuffle ELSE sort_data = .FALSE. END IF !$OMP BARRIER can_quick = can_quickly_finalize(matrix) !$OMP BARRIER ! If the matrix, work matrices, and environment fit several ! criteria, then a quick O(1) finalization is performed. IF (can_quick .AND. .NOT. sort_data) THEN CALL quick_finalize(matrix) ELSE IF (.NOT. sort_data) & DBCSR_ABORT("merge_single_wm only supports data sorting") ! ! Ensure needed index arrays at least exist. !$OMP MASTER ! IF (.NOT. ASSOCIATED(matrix%wms(1)%row_i)) THEN CALL ensure_array_size(matrix%wms(1)%row_i, ub=0) END IF IF (.NOT. ASSOCIATED(matrix%wms(1)%col_i)) THEN CALL ensure_array_size(matrix%wms(1)%col_i, ub=0) END IF IF (.NOT. ASSOCIATED(matrix%wms(1)%blk_p)) THEN CALL ensure_array_size(matrix%wms(1)%blk_p, ub=0) END IF ! !$OMP END MASTER !$OMP BARRIER ! !$OMP PARALLEL DEFAULT (NONE), SHARED(matrix) CALL dbcsr_merge_single_wm(matrix) !$OMP END PARALLEL END IF !$OMP MASTER ! Clean up. IF (ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_destroy_all(matrix) END IF matrix%valid = .TRUE. !$OMP END MASTER !$OMP BARRIER IF (dbg) THEN !$OMP SINGLE CALL dbcsr_verify_matrix(matrix) !$OMP END SINGLE END IF !$OMP BARRIER CALL timestop(handle) END SUBROUTINE dbcsr_special_finalize FUNCTION can_quickly_finalize(matrix) RESULT(quick) !! Checks whether the matrix can be finalized with minimal copying. TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to check LOGICAL :: quick !! whether matrix can be quickly finalized ! --------------------------------------------------------------------------- IF (ASSOCIATED(matrix%wms)) THEN quick = matrix%nblks .EQ. 0 quick = quick .AND. SIZE(matrix%wms) .EQ. 1 .AND. & .NOT. dbcsr_wm_use_mutable(matrix%wms(1)) IF (quick) THEN quick = quick .AND. & dbcsr_memtype_equal( & dbcsr_data_get_memory_type(matrix%wms(1)%data_area), & dbcsr_data_get_memory_type(matrix%data_area)) quick = quick .AND. & ASSOCIATED(matrix%wms(1)%row_i) quick = quick .AND. & (matrix%wms(1)%datasize_after_filtering .LT. 0 .OR. & matrix%wms(1)%datasize .EQ. matrix%wms(1)%datasize_after_filtering) END IF ELSE quick = .FALSE. END IF END FUNCTION can_quickly_finalize SUBROUTINE quick_finalize(matrix) !! Performs quick finalization of matrix !! The data area from the work matrix is accepted as the new matrix's data !! area and the index is built from the work matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to finalize CHARACTER(len=*), PARAMETER :: routineN = 'quick_finalize' INTEGER :: error_handle, nblks, nrows ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) !$OMP SECTIONS !$OMP SECTION nblks = matrix%wms(1)%lastblk nrows = matrix%nblkrows_total CALL dbcsr_sort_indices(nblks, & matrix%wms(1)%row_i, & matrix%wms(1)%col_i, & matrix%wms(1)%blk_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, & reservation=nrows + 1, extra=2*nblks) CALL dbcsr_make_dbcsr_index(matrix%row_p, matrix%wms(1)%row_i, & nrows, nblks) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, & DATA=matrix%wms(1)%col_i(1:nblks)) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & DATA=matrix%wms(1)%blk_p(1:nblks)) matrix%nblks = nblks matrix%nze = matrix%wms(1)%datasize matrix%index(dbcsr_slot_nblks) = nblks matrix%index(dbcsr_slot_nze) = matrix%wms(1)%datasize CALL dbcsr_repoint_index(matrix) !$OMP SECTION CALL dbcsr_switch_data_area(matrix, matrix%wms(1)%data_area) !$OMP END SECTIONS CALL timestop(error_handle) END SUBROUTINE quick_finalize SUBROUTINE dbcsr_add_wm_from_matrix(matrix, limits) !! Creates a work matrix from the data present in a finalized matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, DIMENSION(4), INTENT(IN), OPTIONAL :: limits !! the limits to use for copying CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_wm_from_matrix' INTEGER :: handle, ithread, nthreads, nwms, & old_nwms, size_used LOGICAL :: preexists ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) !$OMP BARRIER preexists = ASSOCIATED(matrix%wms) IF (preexists) THEN old_nwms = SIZE(matrix%wms) IF (old_nwms .EQ. 0) & DBCSR_WARN("Nonexisting work matrices?!") ELSE old_nwms = 0 END IF nthreads = 1; ithread = 0 !$ nthreads = OMP_GET_NUM_THREADS(); ithread = OMP_GET_THREAD_NUM() IF (nthreads .GT. 1) THEN IF (old_nwms /= nthreads .AND. old_nwms /= 0) & DBCSR_ABORT("Number of work matrices and threads do not match") END IF nwms = MAX(1, old_nwms) !$ nwms = MAX(nwms, nthreads) !$OMP BARRIER !$OMP MASTER IF (.NOT. ASSOCIATED(matrix%wms)) THEN CALL dbcsr_work_create(matrix, & INT(matrix%nblks*default_resize_factor/nwms), & INT(matrix%nze*default_resize_factor/nwms), & n=nwms, work_mutable=.FALSE.) END IF !$OMP END MASTER !$OMP BARRIER size_used = matrix%nze CALL dbcsr_fill_wm_from_matrix(matrix%wms, matrix, size_used, & limits=limits) !$OMP BARRIER CALL timestop(handle) END SUBROUTINE dbcsr_add_wm_from_matrix SUBROUTINE dbcsr_fill_wm_from_matrix(wm, matrix, size_used, limits) !! Fills index and data of the work matrix from the !! previously-finalized one. !! !! limits !! The limits is a 4-tuple !! (lower_row, higher_row, lower_column, higher_column). TYPE(dbcsr_work_type), DIMENSION(:), INTENT(INOUT) :: wm !! the work matrix to fill TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! DBCSR matrix INTEGER, INTENT(IN) :: size_used INTEGER, DIMENSION(4), INTENT(IN), OPTIONAL :: limits !! only fills blocks within this range CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_fill_wm_from_matrix' INTEGER :: blk, blk_p, col, handle, ithread, & nthreads, nwms, nze, row, wblk_p, & which_wm, wm_first, wm_last LOGICAL :: careful, limit, mt, tr LOGICAL, SAVE :: mutable TYPE(dbcsr_data_obj) :: data_block TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) nwms = SIZE(matrix%wms) mt = .FALSE. !$ IF (nwms .GT. 1) mt = omp_get_num_threads() .GT. 1 ithread = 0; nthreads = 1 !$ ithread = omp_get_thread_num() !$ nthreads = omp_get_num_threads() limit = PRESENT(limits) careful = size_used + size_used/8 & .LT. dbcsr_data_get_size_referenced(matrix%data_area) CALL dbcsr_data_init(data_block) CALL dbcsr_data_new(data_block, dbcsr_data_get_type(matrix%data_area)) IF (mt) THEN wm_first = ithread + 1 wm_last = ithread + 1 ELSE wm_first = 1 wm_last = nwms END IF ! Prepares the work matrices to accept the main data. !$OMP MASTER mutable = .FALSE. DO which_wm = 1, nwms mutable = mutable .OR. dbcsr_wm_use_mutable(wm(which_wm)) END DO !$OMP END MASTER !$OMP BARRIER DO which_wm = wm_first, wm_last IF (dbcsr_wm_use_mutable(wm(which_wm))) & DBCSR_ABORT("Adding main matrix into mutable not supported.") IF (mutable) THEN IF (.NOT. dbcsr_mutable_instantiated(wm(which_wm)%mutable)) THEN CALL dbcsr_mutable_new(wm(which_wm)%mutable, matrix%data_type) END IF ELSE ! We don't know how much data we'll get so we have to be generous. CALL dbcsr_data_ensure_size(wm(which_wm)%data_area, & size_used/nwms) CALL dbcsr_data_set_size_referenced(wm(which_wm)%data_area, 0) END IF END DO ! Now copy the data CALL dbcsr_iterator_start(iter, matrix, shared=mt, & contiguous_pointers=.FALSE., read_only=.TRUE.) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, row, col, data_block, & transposed=tr, block_number=blk) IF (limit) THEN IF (.NOT. within_limits(row, col, limits)) CYCLE END IF blk_p = matrix%blk_p(blk) which_wm = ithread + 1 wblk_p = SIGN(wm(which_wm)%datasize + 1, blk_p) nze = dbcsr_data_get_size(data_block) IF (mt .OR. limit .OR. careful .OR. mutable) THEN ! The data gets copied block by block so the block pointers ! are ordered accordingly. IF (.NOT. mutable) THEN CALL add_work_coordinate(wm(which_wm), row, col, wblk_p) CALL dbcsr_data_ensure_size(wm(which_wm)%data_area, & ABS(wblk_p) + nze - 1, factor=default_resize_factor) CALL dbcsr_data_set_size_referenced(wm(which_wm)%data_area, & ABS(wblk_p) + nze - 1) CALL dbcsr_data_set(wm(which_wm)%data_area, & lb=ABS(wblk_p), & data_size=nze, & src=data_block, source_lb=1) END IF ELSE ! The data gets copied all at once so the block pointers ! should remain the same as they were. CALL add_work_coordinate(wm(which_wm), row, col, blk_p) END IF IF (.NOT. mutable) & wm(which_wm)%datasize = wm(which_wm)%datasize + nze END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_data_clear_pointer(data_block) CALL dbcsr_data_release(data_block) ! Copy all blocks at once IF (.NOT. mt .AND. .NOT. limit .AND. .NOT. careful .AND. .NOT. mutable) THEN DO which_wm = 1, nwms CALL dbcsr_data_ensure_size(wm(which_wm)%data_area, & dbcsr_data_get_size_referenced(matrix%data_area)) CALL dbcsr_data_copyall(wm(which_wm)%data_area, matrix%data_area) wm(which_wm)%datasize = size_used END DO END IF CALL timestop(handle) END SUBROUTINE dbcsr_fill_wm_from_matrix PURE FUNCTION within_limits(row, column, limits) !! Checks whether a point is within bounds !! \return whether the point is within the bounds INTEGER, INTENT(IN) :: row, column !! point to check !! point to check INTEGER, DIMENSION(4), INTENT(IN) :: limits !! limits (low_row, high_row, low_col, high_col) LOGICAL :: within_limits within_limits = row .GE. limits(1) .AND. row .LE. limits(2) .AND. & column .GE. limits(3) .AND. column .LE. limits(4) END FUNCTION within_limits SUBROUTINE dbcsr_work_destroy(wm) !! Deallocates and destroys a work matrix. TYPE(dbcsr_work_type), INTENT(INOUT) :: wm !! work matrix CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_work_destroy' INTEGER :: handle ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) IF (ASSOCIATED(wm%row_i)) THEN DEALLOCATE (wm%row_i) END IF IF (ASSOCIATED(wm%col_i)) THEN DEALLOCATE (wm%col_i) END IF IF (ASSOCIATED(wm%blk_p)) THEN DEALLOCATE (wm%blk_p) END IF CALL dbcsr_data_release(wm%data_area) CALL dbcsr_mutable_destroy(wm%mutable) IF (careful_mod) CALL timestop(handle) END SUBROUTINE dbcsr_work_destroy SUBROUTINE dbcsr_work_destroy_all(m) !! Deallocates and destroys a work matrix. TYPE(dbcsr_type), INTENT(INOUT) :: m CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_work_destroy_all' INTEGER :: handle, i ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) IF (.NOT. ASSOCIATED(m%wms)) & DBCSR_WARN("Want to destroy nonexisting work matrices.") IF (ASSOCIATED(m%wms)) THEN DO i = 1, SIZE(m%wms) CALL dbcsr_work_destroy(m%wms(i)) END DO DEALLOCATE (m%wms) END IF CALL timestop(handle) END SUBROUTINE dbcsr_work_destroy_all SUBROUTINE add_work_coordinate(matrix, row, col, blk, index) !! Adds a coordinate (or other data) into a work matrix's row_i and !! col_i arrays and returns its position. !! @note Uses the matrix%lastblk to keep track of the current position. TYPE(dbcsr_work_type), INTENT(INOUT) :: matrix !! work matrix INTEGER, INTENT(IN) :: row, col !! row data to add !! col data to add INTEGER, INTENT(IN), OPTIONAL :: blk !! block pointer to add INTEGER, INTENT(OUT), OPTIONAL :: index !! saved position CHARACTER(len=*), PARAMETER :: routineN = 'add_work_coordinate' INTEGER :: handle ! --------------------------------------------------------------------------- IF (careful_mod) CALL timeset(routineN, handle) matrix%lastblk = matrix%lastblk + 1 CALL ensure_array_size(matrix%row_i, ub=matrix%lastblk, & factor=default_resize_factor) CALL ensure_array_size(matrix%col_i, ub=matrix%lastblk, & factor=default_resize_factor) matrix%row_i(matrix%lastblk) = row matrix%col_i(matrix%lastblk) = col IF (PRESENT(blk)) THEN CALL ensure_array_size(matrix%blk_p, ub=matrix%lastblk, & factor=default_resize_factor) matrix%blk_p(matrix%lastblk) = blk END IF IF (PRESENT(index)) index = matrix%lastblk IF (careful_mod) CALL timestop(handle) END SUBROUTINE add_work_coordinate SUBROUTINE dbcsr_merge_all(matrix, old_row_p, old_col_i, old_blk_p, & sort_data) !! Merge data from matrix and work matrices into the final matrix. TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to work on INTEGER, DIMENSION(*), INTENT(IN) :: old_row_p, old_col_i, old_blk_p LOGICAL, INTENT(IN) :: sort_data !! whether data will be fully sorted CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_merge_all' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, my_row_count, nblks, & nrows, nwms, row, t, & which_wm, wm_datasize INTEGER, ALLOCATABLE, DIMENSION(:), SAVE :: all_data_offsets, all_data_sizes, & new_blk_p_sorted, new_blk_sizes, & new_row_p INTEGER, ALLOCATABLE, DIMENSION(:), SAVE, TARGET :: blk_d, new_blk_p, new_col_i INTEGER, DIMENSION(:), CONTIGUOUS, POINTER :: my_row_p INTEGER, DIMENSION(:), POINTER, CONTIGUOUS, SAVE :: cbs, rbs INTEGER, SAVE :: max_row_count, new_nblks = 0, new_nze = 0 TYPE(dbcsr_data_obj), ALLOCATABLE, DIMENSION(:), & SAVE :: all_data_areas TYPE(dbcsr_work_type), POINTER :: wm TYPE(i_array_p), DIMENSION(:), POINTER, SAVE :: all_blk_p, all_col_i, all_row_p ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! Outline: ! Each thread has a work matrix. These must be merged and made ! into a new index. If sort_data is False, then the data areas ! are simply appended. This is probably quicker but the data ! blocks are not in order and the data size may expand beyond ! what is needed. If sort_data is True, then data blocks are ! sorted in order. IF (dbg) WRITE (*, *) routineN//" starting, sort?", sort_data !$OMP BARRIER nrows = matrix%nblkrows_total nwms = SIZE(matrix%wms) !$ IF (nwms /= OMP_GET_NUM_THREADS()) & !$ DBCSR_ABORT("Number of threads does not match number of work matrices.") which_wm = 1 !$ which_wm = OMP_GET_THREAD_NUM() + 1 wm => matrix%wms(which_wm) ! ! Currently B-tree-based work matrices are converted to array form. IF (dbcsr_wm_use_mutable(wm)) THEN SELECT CASE (wm%mutable%m%data_type) CASE (dbcsr_type_real_4) CALL tree_to_linear_s(wm) CASE (dbcsr_type_real_8) CALL tree_to_linear_d(wm) CASE (dbcsr_type_complex_4) CALL tree_to_linear_c(wm) CASE (dbcsr_type_complex_8) CALL tree_to_linear_z(wm) CASE default DBCSR_ABORT("Invalid data type") END SELECT END IF ! ! Initializations and some counts from the threads are summed. ! !$OMP MASTER new_nblks = old_row_p(nrows + 1) new_nze = matrix%nze ALLOCATE (all_row_p(nwms)) ALLOCATE (all_col_i(nwms)) ALLOCATE (all_blk_p(nwms)) ALLOCATE (all_data_sizes(0:nwms)) ALLOCATE (all_data_offsets(nwms)) IF (sort_data) THEN ALLOCATE (all_data_areas(0:nwms)) CALL dbcsr_data_init(all_data_areas(0)) all_data_areas(0) = matrix%data_area !$OMP CRITICAL (crit_data) CALL dbcsr_data_hold(all_data_areas(0)) !$OMP END CRITICAL (crit_data) END IF ! The following is valid because the data actually referenced ! by blocks is explicitly calculated in dbcsr_finalize. all_data_sizes(0) = matrix%nze rbs => array_data(matrix%row_blk_size) cbs => array_data(matrix%col_blk_size) !$OMP END MASTER ! !$OMP BARRIER IF (sort_data .AND. wm%datasize_after_filtering .GE. 0) THEN wm_datasize = wm%datasize_after_filtering ELSE wm_datasize = wm%datasize END IF nblks = wm%lastblk !$OMP ATOMIC new_nblks = new_nblks + nblks !$OMP ATOMIC new_nze = new_nze + wm_datasize !$OMP BARRIER ! !$OMP MASTER ALLOCATE (new_row_p(nrows + 1)) ALLOCATE (new_col_i(new_nblks)) ALLOCATE (new_blk_p(new_nblks)) IF (sort_data) THEN ALLOCATE (blk_d(new_nblks)) ELSE ALLOCATE (blk_d(1)) END IF !$OMP END MASTER ! ! Each thread creates a row_p index for its new blocks. This gives the ! number of new blocks per thread per row. CALL dbcsr_sort_indices(nblks, wm%row_i, wm%col_i, wm%blk_p) ALLOCATE (my_row_p(nrows + 1)) CALL dbcsr_make_dbcsr_index(my_row_p, wm%row_i, nrows, nblks) ! ! The threads must share their row_p, col_i, blk_p, and data areas ! among themselves. all_row_p(which_wm)%p => my_row_p all_data_sizes(which_wm) = wm_datasize IF (.NOT. sort_data) THEN IF (wm_datasize > dbcsr_data_get_size_referenced(wm%data_area)) & DBCSR_ABORT("Data size mismatch.") END IF all_col_i(which_wm)%p => wm%col_i all_blk_p(which_wm)%p => wm%blk_p !$OMP BARRIER IF (sort_data) THEN !$OMP MASTER all_data_offsets(:) = 0 !$OMP END MASTER CALL dbcsr_data_init(all_data_areas(which_wm)) all_data_areas(which_wm) = wm%data_area !$OMP CRITICAL (crit_data) CALL dbcsr_data_hold(all_data_areas(which_wm)) !$OMP END CRITICAL (crit_data) ELSE !$OMP MASTER all_data_offsets(1) = all_data_sizes(0) DO t = 2, nwms all_data_offsets(t) = all_data_offsets(t - 1) + all_data_sizes(t - 1) END DO !$OMP END MASTER END IF ! ! The new row counts are created, then the new row_p index is created. ! !$OMP DO DO row = 1, nrows my_row_count = old_row_p(row + 1) - old_row_p(row) DO t = 1, nwms my_row_count = my_row_count & & + all_row_p(t)%p(row + 1) - all_row_p(t)%p(row) END DO new_row_p(row) = my_row_count END DO !$OMP END DO !$OMP MASTER max_row_count = MAXVAL(new_row_p(1:nrows)) CALL dbcsr_build_row_index(new_row_p, nrows) !$OMP END MASTER !$OMP BARRIER ! ! The new index is built CALL merge_index(new_row_p, new_col_i, new_blk_p, & blk_d, & old_row_p, old_col_i, old_blk_p, & all_row_p, all_col_i, all_blk_p, & all_data_offsets, nwms, nrows, max_row_count, sort_data) ! ! The data is then merged in one of two ways. ! !$OMP MASTER IF (sort_data) THEN ! The matrix gets a fresh data area. Blocks from the work ! matrices will be copied into it in order. ! !$OMP CRITICAL (crit_data) CALL dbcsr_data_release(matrix%data_area) CALL dbcsr_data_init(matrix%data_area) !$OMP END CRITICAL (crit_data) CALL dbcsr_data_new(matrix%data_area, & data_size=new_nze, & data_type=dbcsr_data_get_type(all_data_areas(0)), & memory_type=dbcsr_data_get_memory_type(all_data_areas(0))) ALLOCATE (new_blk_p_sorted(new_nblks)) ALLOCATE (new_blk_sizes(new_nblks)) ELSE ! Data stored in the work matrices will be just appended to the ! current data area. CALL dbcsr_data_ensure_size(matrix%data_area, new_nze) END IF !$OMP END MASTER !$OMP BARRIER IF (sort_data) THEN CALL dbcsr_calc_block_sizes(new_blk_sizes, & new_row_p, new_col_i, rbs, cbs) CALL dbcsr_sort_data(new_blk_p_sorted, new_blk_p, & new_blk_sizes, dsts=matrix%data_area, & src=all_data_areas(0), & srcs=all_data_areas, old_blk_d=blk_d) ELSE IF (all_data_sizes(which_wm) .GT. 0) THEN CALL dbcsr_data_copy(dst=matrix%data_area, & dst_lb=(/all_data_offsets(which_wm) + 1/), & dst_sizes=(/all_data_sizes(which_wm)/), & src=wm%data_area, & src_lb=(/1/), & src_sizes=(/all_data_sizes(which_wm)/)) END IF END IF ! ! Creates a new index array. ! !$OMP BARRIER !$OMP MASTER CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, & DATA=new_row_p(1:nrows + 1), extra=new_nblks*2) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, & DATA=new_col_i(1:new_nblks)) IF (sort_data) THEN CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & DATA=new_blk_p_sorted) ELSE CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & DATA=new_blk_p) END IF matrix%nblks = new_nblks matrix%nze = new_nze matrix%index(dbcsr_slot_nblks) = matrix%nblks matrix%index(dbcsr_slot_nze) = matrix%nze CALL dbcsr_repoint_index(matrix) !$OMP END MASTER ! !$OMP BARRIER ! DEALLOCATE (my_row_p) IF (sort_data) THEN !$OMP MASTER !$OMP CRITICAL (crit_data) CALL dbcsr_data_release(all_data_areas(0)) !$OMP END CRITICAL (crit_data) DO which_wm = 1, nwms !$OMP CRITICAL (crit_data) CALL dbcsr_data_release(all_data_areas(which_wm)) !$OMP END CRITICAL (crit_data) END DO !$OMP END MASTER END IF !$OMP BARRIER !$OMP MASTER DEALLOCATE (all_row_p) DEALLOCATE (all_col_i) DEALLOCATE (all_blk_p) DEALLOCATE (new_row_p) DEALLOCATE (new_col_i) DEALLOCATE (new_blk_p) DEALLOCATE (all_data_sizes) DEALLOCATE (all_data_offsets) IF (sort_data) THEN DEALLOCATE (all_data_areas) DEALLOCATE (new_blk_sizes) DEALLOCATE (new_blk_p_sorted) END IF DEALLOCATE (blk_d) !$OMP END MASTER !$OMP BARRIER IF (dbg) WRITE (*, *) routineN//" stopped" CALL timestop(handle) END SUBROUTINE dbcsr_merge_all SUBROUTINE dbcsr_merge_single_wm(matrix) !! Sort data from the WM into the final matrix, based closely on dbcsr_merge_all TYPE(dbcsr_type), INTENT(INOUT) :: matrix !! matrix to work on CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_merge_single_wm' LOGICAL, PARAMETER :: dbg = .FALSE. INTEGER :: handle, nblks, nrows INTEGER, ALLOCATABLE, DIMENSION(:), SAVE :: new_blk_p_sorted, new_blk_sizes, & new_row_p INTEGER, ALLOCATABLE, DIMENSION(:), SAVE, TARGET :: blk_d INTEGER, DIMENSION(:), POINTER, CONTIGUOUS, SAVE :: cbs, rbs TYPE(dbcsr_work_type), POINTER :: wm ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! Outline: ! There is a single work matrix. Data blocks are sorted and copied ! into the matrix data area (which is empty). The index is made consistent nrows = matrix%nblkrows_total wm => matrix%wms(1) nblks = wm%lastblk IF (dbcsr_wm_use_mutable(wm)) & DBCSR_ABORT("Number of threads does not match number of work matrices.") ! ! The following is valid because the data actually referenced ! by blocks is explicitly calculated in dbcsr_finalize. !$OMP MASTER rbs => array_data(matrix%row_blk_size) cbs => array_data(matrix%col_blk_size) ! ! Initializations ! ALLOCATE (new_row_p(nrows + 1)) ALLOCATE (blk_d(nblks)) ALLOCATE (new_blk_p_sorted(nblks)) ALLOCATE (new_blk_sizes(nblks)) ! ! Master thread creates a row_p index for the (sorted) blocks. CALL dbcsr_sort_indices(nblks, wm%row_i, wm%col_i, wm%blk_p) CALL dbcsr_make_dbcsr_index(new_row_p, wm%row_i, nrows, nblks) ! ! ! The matrix data area is resized. Blocks from the work ! matrices will be copied into it in order. ! CALL dbcsr_data_ensure_size(matrix%data_area, wm%datasize, nocopy=.TRUE.) !$OMP END MASTER !$OMP BARRIER CALL dbcsr_calc_block_sizes(new_blk_sizes, & new_row_p, wm%col_i, rbs, cbs) CALL dbcsr_sort_data(new_blk_p_sorted, wm%blk_p, & new_blk_sizes, dsts=matrix%data_area, & src=wm%data_area) ! ! Creates a new index array. ! !$OMP BARRIER !$OMP MASTER CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_row_p) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_col_i) CALL dbcsr_clearfrom_index_array(matrix, dbcsr_slot_blk_p) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_row_p, & DATA=new_row_p(1:nrows + 1), extra=nblks*2) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_col_i, & DATA=wm%col_i(1:nblks)) CALL dbcsr_addto_index_array(matrix, dbcsr_slot_blk_p, & DATA=new_blk_p_sorted) matrix%nblks = nblks matrix%nze = wm%datasize matrix%index(dbcsr_slot_nblks) = matrix%nblks matrix%index(dbcsr_slot_nze) = matrix%nze CALL dbcsr_repoint_index(matrix) DEALLOCATE (new_row_p) DEALLOCATE (new_blk_sizes) DEALLOCATE (new_blk_p_sorted) DEALLOCATE (blk_d) !$OMP END MASTER IF (dbg) WRITE (*, *) routineN//" stopped" CALL timestop(handle) END SUBROUTINE dbcsr_merge_single_wm SUBROUTINE merge_index(new_row_p, new_col_i, new_blk_p, & !! Builds a new index from several work matrices. blk_d, old_row_p, old_col_i, old_blk_p, & all_row_p, all_col_i, all_blk_p, & all_data_offsets, nwms, nrows, max_row_count, sort_data) INTEGER, DIMENSION(*), INTENT(IN) :: new_row_p INTEGER, DIMENSION(*), INTENT(OUT), TARGET :: new_col_i, new_blk_p INTEGER, DIMENSION(*), INTENT(IN), TARGET :: blk_d INTEGER, DIMENSION(*), INTENT(IN) :: old_row_p, old_col_i, old_blk_p TYPE(i_array_p), DIMENSION(*), INTENT(IN) :: all_row_p, all_col_i, all_blk_p INTEGER, DIMENSION(*), INTENT(IN) :: all_data_offsets INTEGER, INTENT(IN) :: nwms, nrows, max_row_count LOGICAL, INTENT(IN) :: sort_data CHARACTER(len=*), PARAMETER :: routineN = 'merge_index' INTEGER :: blk1, blk2, error_handle, first_row_blk, & last_row_blk, row, src_blk_1, & src_blk_2, t INTEGER, ALLOCATABLE, DIMENSION(:) :: blk_p_buff, tmp_arr INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_span, col_span, d_span ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handle) ! ALLOCATE (tmp_arr(max_row_count)) ALLOCATE (blk_p_buff(max_row_count)) ! !$OMP DO DO row = 1, nrows first_row_blk = new_row_p(row) + 1 last_row_blk = new_row_p(row + 1) col_span => new_col_i(first_row_blk:last_row_blk) blk_span => new_blk_p(first_row_blk:last_row_blk) IF (sort_data) d_span => blk_d(first_row_blk:last_row_blk) src_blk_1 = old_row_p(row) + 1 src_blk_2 = old_row_p(row + 1) blk1 = 1 blk2 = blk1 + (src_blk_2 - src_blk_1 + 1) - 1 col_span(blk1:blk2) = old_col_i(src_blk_1:src_blk_2) blk_span(blk1:blk2) = old_blk_p(src_blk_1:src_blk_2) IF (sort_data) THEN d_span(blk1:blk2) = 1 DO t = 1, nwms src_blk_1 = all_row_p(t)%p(row) + 1 src_blk_2 = all_row_p(t)%p(row + 1) blk1 = blk2 + 1 blk2 = blk1 + (src_blk_2 - src_blk_1 + 1) - 1 col_span(blk1:blk2) = all_col_i(t)%p(src_blk_1:src_blk_2) blk_span(blk1:blk2) = all_blk_p(t)%p(src_blk_1:src_blk_2) d_span(blk1:blk2) = t + 1 END DO ELSE DO t = 1, nwms src_blk_1 = all_row_p(t)%p(row) + 1 src_blk_2 = all_row_p(t)%p(row + 1) blk1 = blk2 + 1 blk2 = blk1 + (src_blk_2 - src_blk_1 + 1) - 1 col_span(blk1:blk2) = all_col_i(t)%p(src_blk_1:src_blk_2) blk_span(blk1:blk2) = all_blk_p(t)%p(src_blk_1:src_blk_2) & & + all_data_offsets(t) END DO END IF CALL sort(col_span, SIZE(col_span), tmp_arr) blk_p_buff(1:SIZE(blk_span)) = blk_span(:) blk_span(1:SIZE(blk_span)) = blk_p_buff(tmp_arr(1:SIZE(blk_span))) END DO !$OMP END DO ! DEALLOCATE (tmp_arr) DEALLOCATE (blk_p_buff) ! CALL timestop(error_handle) END SUBROUTINE merge_index #:include '../data/dbcsr.fypp' #:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float SUBROUTINE tree_to_linear_${nametype1}$ (wm) !! Converts mutable data to linear (array) type. USE dbcsr_btree, & ONLY: btree_2d_data_${nametype1}$ => btree_data_${nametype1}$p2d, & btree_destroy_${nametype1}$ => btree_delete, & btree_size_${nametype1}$ => btree_get_entries TYPE(dbcsr_work_type), INTENT(INOUT) :: wm !! work matrix to convert CHARACTER(len=*), PARAMETER :: routineN = 'tree_to_linear_${nametype1}$' INTEGER :: blk, blk_p, treesize, & error_handler, needed_size INTEGER(KIND=int_8), ALLOCATABLE, & DIMENSION(:) :: keys ${type1}$, DIMENSION(:), POINTER, CONTIGUOUS :: target_data ${type1}$, DIMENSION(:, :), POINTER :: block_2d TYPE(btree_2d_data_${nametype1}$), ALLOCATABLE, & DIMENSION(:) :: values ! --------------------------------------------------------------------------- CALL timeset(routineN, error_handler) ! srt = .TRUE. ! Not needed because of the copy treesize = btree_size_${nametype1}$ (wm%mutable%m%btree_${nametype1}$) IF (wm%lastblk .NE. treesize) & DBCSR_ABORT("Mismatch in number of blocks") ALLOCATE (keys(treesize), values(treesize)) CALL btree_destroy_${nametype1}$ (wm%mutable%m%btree_${nametype1}$, keys, values) CALL ensure_array_size(wm%row_i, ub=treesize) CALL ensure_array_size(wm%col_i, ub=treesize) CALL dbcsr_unpack_i8_2i4(keys, wm%row_i, & wm%col_i) ! For now we also fill the data, sloooowly, but this should ! be avoided and the data should be copied directly from the ! source in the subroutine's main loop. CALL ensure_array_size(wm%blk_p, ub=treesize) needed_size = 0 DO blk = 1, treesize block_2d => values(blk)%p needed_size = needed_size + SIZE(block_2d) END DO wm%datasize = needed_size CALL dbcsr_data_ensure_size(wm%data_area, & wm%datasize) target_data => dbcsr_get_data_p_${nametype1}$ (wm%data_area) blk_p = 1 DO blk = 1, treesize block_2d => values(blk)%p IF (.NOT. values(blk)%tr) THEN wm%blk_p(blk) = blk_p ELSE wm%blk_p(blk) = -blk_p END IF CALL block_copy_${nametype1}$ (target_data, block_2d, & SIZE(block_2d), blk_p, 1) blk_p = blk_p + SIZE(block_2d) DEALLOCATE (block_2d) END DO DEALLOCATE (keys, values) CALL dbcsr_mutable_release(wm%mutable) CALL timestop(error_handler) END SUBROUTINE tree_to_linear_${nametype1}$ #:endfor END MODULE dbcsr_work_operations dbcsr-2.8.0/tests/000077500000000000000000000000001472627742600140015ustar00rootroot00000000000000dbcsr-2.8.0/tests/CMakeLists.txt000066400000000000000000000271111472627742600165430ustar00rootroot00000000000000# =================================== OpenMP if (USE_OPENMP) set(NUM_THREADS ${TEST_OMP_THREADS}) else () set(NUM_THREADS 1) endif () # =================================== MPI if (USE_MPI) if (TEST_MPI_RANKS STREQUAL "auto") include(ProcessorCount) ProcessorCount(nproc) math(EXPR num_ranks "(${nproc}+${NUM_THREADS}-1)/${NUM_THREADS}" )# get 1/$NUM_THREADS the number of procs (rounded up) else () set(num_ranks ${TEST_MPI_RANKS}) endif () math(EXPR test_processors "${num_ranks} * ${NUM_THREADS}") message( "Tests will run with ${num_ranks} MPI ranks and ${NUM_THREADS} OpenMP threads each" ) else () set(test_processors ${NUM_THREADS}) endif () # =================================== DBCSR PERF TESTS set(DBCSR_PERF_SRCS dbcsr_performance_driver.F dbcsr_performance_multiply.F) add_executable(dbcsr_perf ${DBCSR_PERF_SRCS}) target_link_libraries(dbcsr_perf dbcsr) set_target_properties(dbcsr_perf PROPERTIES LINKER_LANGUAGE Fortran) target_link_libraries(dbcsr_perf $<$:OpenMP::OpenMP_Fortran>) file( GLOB DBCSR_PERF_TESTS RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} "inputs/*.perf") if ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v2.1" OR "${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open MPI v3.1") list(FILTER DBCSR_PERF_TESTS EXCLUDE REGEX "_rma") endif () foreach (dbcsr_perf_test ${DBCSR_PERF_TESTS}) if (USE_MPI) separate_arguments(MPIEXEC_PREFLAGS) add_test( NAME dbcsr_perf:${dbcsr_perf_test} COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${num_ranks} ${MPIEXEC_PREFLAGS} $ ${MPIEXEC_POSTFLAGS} "${CMAKE_CURRENT_SOURCE_DIR}/${dbcsr_perf_test}") else () add_test(NAME dbcsr_perf:${dbcsr_perf_test} COMMAND $ "${CMAKE_CURRENT_SOURCE_DIR}/${dbcsr_perf_test}") endif () set_tests_properties( dbcsr_perf:${dbcsr_perf_test} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=${NUM_THREADS} PROCESSORS ${test_processors}) endforeach () # =================================== DBCSR CORRECTNESS TESTS Define all the # tests here, will be used as the executable name set(DBCSR_TESTS_FTN dbcsr_unittest1 dbcsr_unittest2 dbcsr_unittest3 dbcsr_unittest4 dbcsr_tensor_unittest dbcsr_tas_unittest dbcsr_test_csr_conversions) if (USE_ACCEL) set(DBCSR_TESTS_BACKEND dbcsr_acc_test acc_bench_trans acc_bench_smm) endif () if (NOT (CMAKE_Fortran_COMPILER_ID STREQUAL "Cray")) set(DBCSR_TESTS_SRCS_CPP dbcsr_test.cpp dbcsr_tensor_test.cpp) endif () # For each test, set a variable testname_SRCS defining the sources of that test set(dbcsr_unittest1_SRCS dbcsr_unittest1.F) set(dbcsr_unittest2_SRCS dbcsr_unittest2.F) set(dbcsr_unittest3_SRCS dbcsr_unittest3.F) set(dbcsr_unittest4_SRCS dbcsr_unittest4.F dbcsr_test_scale_by_vector.F) set(dbcsr_tensor_unittest_SRCS dbcsr_tensor_unittest.F) set(dbcsr_tas_unittest_SRCS dbcsr_tas_unittest.F) set(dbcsr_test_csr_conversions_SRCS dbcsr_test_csr_conversions.F) set(dbcsr_test_cpp_SRCS dbcsr_test.cpp) set(dbcsr_tensor_test_cpp_SRCS dbcsr_tensor_test.cpp) set(dbcsr_acc_test_SRCS dbcsr_acc_test.c) set(acc_bench_trans_SRCS ${CMAKE_SOURCE_DIR}/src/acc/acc_bench_trans.c) set(acc_bench_smm_SRCS ${CMAKE_SOURCE_DIR}/src/acc/acc_bench_smm.c) # Make a list of the source files of fortran tests set(DBCSR_TESTS_SRCS_FTN) foreach (dbcsr_test ${DBCSR_TESTS_FTN}) set(DBCSR_TESTS_SRCS_FTN ${DBCSR_TESTS_SRCS_FTN} ${${dbcsr_test}_SRCS}) endforeach () # Common object files linked to all tests set(dbcsr_unittest_common_SRCS dbcsr_test_add.F dbcsr_test_multiply.F) # instead of building a full-blown lib, it would be better to simply build an # OBJECT lib, but we would need cmake 3.12 to be able to specify # target_link_libraries on those to get the proper compile flags add_library(dbcsr_unittest_common STATIC ${dbcsr_unittest_common_SRCS}) # target_link_libraries(dbcsr_unittest_common PUBLIC dbcsr) target_link_libraries(dbcsr_unittest_common PUBLIC ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}) if (OpenMP_FOUND) target_link_libraries(dbcsr_unittest_common PUBLIC OpenMP::OpenMP_Fortran) endif () if (APPLE AND BLAS_LIBRARIES MATCHES "Accelerate") target_compile_definitions(dbcsr_unittest_common PRIVATE __ACCELERATE) endif () target_link_libraries(dbcsr_unittest_common PUBLIC dbcsr) # last # Compile Fortran tests foreach (dbcsr_test ${DBCSR_TESTS_FTN}) add_executable(${dbcsr_test} ${${dbcsr_test}_SRCS}) target_link_libraries(${dbcsr_test} dbcsr_unittest_common) set_target_properties(${dbcsr_test} PROPERTIES LINKER_LANGUAGE Fortran) # register unittest executable with CMake if (USE_MPI) separate_arguments(MPIEXEC_PREFLAGS) add_test( NAME ${dbcsr_test} COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${num_ranks} ${MPIEXEC_PREFLAGS} $ ${MPIEXEC_POSTFLAGS}) else () add_test(NAME ${dbcsr_test} COMMAND ${dbcsr_test}) endif () if (OpenMP_FOUND) target_link_libraries(${dbcsr_test} OpenMP::OpenMP_Fortran) endif () set_tests_properties( ${dbcsr_test} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=${NUM_THREADS} PROCESSORS ${test_processors}) endforeach () # set the __SHORT_FILE__ per file for dbcsr sources foreach (tests_src ${DBCSR_PERF_SRCS} ${dbcsr_unittest_common_SRCS} ${DBCSR_TESTS_SRCS_FTN}) # add_fypp_sources returns a path in the current binary dir get_filename_component(short_file "${tests_src}" NAME) set_source_files_properties( ${tests_src} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${short_file}") endforeach () if (WITH_C_API) foreach (dbcsr_test_cpp_src ${DBCSR_TESTS_SRCS_CPP}) get_filename_component(dbcsr_test_cpp_name ${dbcsr_test_cpp_src} NAME_WE) add_executable(${dbcsr_test_cpp_name} ${dbcsr_test_cpp_src}) target_link_libraries(${dbcsr_test_cpp_name} dbcsr_c MPI::MPI_CXX) set_target_properties(${dbcsr_test_cpp_name} PROPERTIES LINKER_LANGUAGE CXX) if (OpenMP_FOUND) target_link_libraries(${dbcsr_test_cpp_name} OpenMP::OpenMP_CXX) endif () # register unittest executable with CMake if (USE_MPI) separate_arguments(MPIEXEC_PREFLAGS) add_test( NAME ${dbcsr_test_cpp_name} COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${num_ranks} ${MPIEXEC_PREFLAGS} ./${dbcsr_test_cpp_name} ${MPIEXEC_POSTFLAGS}) else () add_test(NAME ${dbcsr_test_cpp_name} COMMAND ./${dbcsr_test_cpp_name}) endif () set_tests_properties( ${dbcsr_test_cpp_name} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=${NUM_THREADS} PROCESSORS ${test_processors}) endforeach () endif () # =================================== BACKEND TESTS (ACC interface) if (NOT USE_MPI) foreach (dbcsr_test_backend ${DBCSR_TESTS_BACKEND}) add_executable(${dbcsr_test_backend} ${${dbcsr_test_backend}_SRCS}) # tests may not need to link dbcsr but there is no separate dbcsr_acc target_link_libraries(${dbcsr_test_backend} PRIVATE dbcsr) # register unittest executable with CMake add_test(NAME ${dbcsr_test_backend} COMMAND ./${dbcsr_test_backend}) set_tests_properties( ${dbcsr_test_backend} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=${NUM_THREADS} PROCESSORS ${NUM_THREADS}) endforeach () endif () # =================================== GPU BACKEND TESTS (CUDA/HIP) # Add custom commands for the test files that need to be generated from a # template file(RELATIVE_PATH CURRENT_BINARY_DIR_RELATIVE ${CMAKE_CURRENT_SOURCE_DIR}/.. ${CMAKE_CURRENT_BINARY_DIR}) # libsmm_acc_unittest_multiply add_custom_target( generate_libsmm_acc_unittest_multiply_test_cpp COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/generate_libsmm_acc_unittest_multiply.py --base_dir ${CMAKE_CURRENT_SOURCE_DIR}/.. --out_dir ${CURRENT_BINARY_DIR_RELATIVE} --gpu_version=${WITH_GPU_PARAMS} DEPENDS libsmm_acc_unittest_multiply.cpp.template generate_libsmm_acc_unittest_multiply.py BYPRODUCTS libsmm_acc_unittest_multiply.cpp COMMENT "Generate tests/libsmm_acc_unittest_multiply.cpp") # libsmm_acc_timer_multiply add_custom_target( generate_libsmm_acc_timer_multiply_test_cpp COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/generate_libsmm_acc_timer_multiply.py --base_dir ${CMAKE_CURRENT_SOURCE_DIR}/.. --out_dir ${CURRENT_BINARY_DIR_RELATIVE} --gpu_version=${WITH_GPU_PARAMS} DEPENDS libsmm_acc_timer_multiply.cpp.template generate_libsmm_acc_timer_multiply.py BYPRODUCTS libsmm_acc_timer_multiply.cpp COMMENT "Generate tests/generate_libsmm_acc_timer_multiply.cpp") if (USE_ACCEL MATCHES "cuda|hip") # All libsmm_acc tests set(LIBSMM_ACC_TESTS_SRCS ${CMAKE_CURRENT_BINARY_DIR}/libsmm_acc_unittest_multiply.cpp ${CMAKE_CURRENT_BINARY_DIR}/libsmm_acc_timer_multiply.cpp libsmm_acc_unittest_transpose.cpp) # Add executables for all libsmm_acc tests foreach (libsmm_acc_test ${LIBSMM_ACC_TESTS_SRCS}) get_filename_component(libsmm_acc_test_name ${libsmm_acc_test} NAME_WE) add_executable(${libsmm_acc_test_name} ${libsmm_acc_test}) target_compile_definitions( ${libsmm_acc_test_name} PRIVATE $<$:__HIP> $<$:__CUDA>) # some of the tests access internal headers and functions, requiring include # paths to be present which are otherwise not exported target_link_libraries( ${libsmm_acc_test_name} dbcsr $<$:hip::host> $<$:CUDA::cuda_driver> libsmm_acc) set_target_properties(${libsmm_acc_test_name} PROPERTIES LINKER_LANGUAGE CXX) if (OpenMP_FOUND) target_link_libraries(${libsmm_acc_test_name} OpenMP::OpenMP_CXX) endif () endforeach () # Comment for the moment, they are not parallelized, very slow... Check issue # https://github.com/cp2k/dbcsr/issues/427 add_test(NAME # libsmm_acc_unittest_multiply COMMAND libsmm_acc_unittest_multiply) # add_test(NAME libsmm_acc_unittest_transpose COMMAND # libsmm_acc_unittest_transpose) add_test(NAME # libsmm_acc_timer_multiply-autotuned COMMAND libsmm_acc_timer_multiply # autotuned) add_test(NAME libsmm_acc_timer_multiply-predicted COMMAND # libsmm_acc_timer_multiply predicted) endif () # =================================== DOCUMENTATION GENERATION Copy test source # files into the build directory so that their documentation can be generated by # FORD set(DBCSR_TESTS dbcsr_performance_driver.F ${DBCSR_TESTS_SRCS_FTN} ${DBCSR_TESTS_SRCS_CPP} libsmm_acc_unittest_transpose.cpp) # Make a list of the copy commands set(test_copy_commands) foreach (test ${DBCSR_TESTS}) list( APPEND test_copy_commands COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/tests/${test} ${CMAKE_BINARY_DIR}/tests) endforeach () add_custom_target( doc_copy_tests COMMENT "Copy tests for documentation generation" COMMAND mkdir -p ${CMAKE_BINARY_DIR}/tests ${test_copy_commands} VERBATIM) # libsmm_acc_unittest_multiply.cpp and libsmm_acc_timer_multiply.cpp do not need # to be copied to the build directory since they are generated at build-time and # written to the build directory directly. We just need to make sure that the # documentation generation depends on the generation of these tests. add_dependencies(doc_copy_tests generate_libsmm_acc_unittest_multiply_test_cpp) add_dependencies(doc_copy_tests generate_libsmm_acc_timer_multiply_test_cpp) dbcsr-2.8.0/tests/README.md000066400000000000000000000046301472627742600152630ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! # DBCSR Testing and Performance ## Correctness tests - [dbcsr_tas_unittest](dbcsr_tas_unittest.F) : unit test for tall-and-skinny matrices - [dbcsr_tensor_test](dbcsr_tensor_test.cpp) : test the tensor contraction (13|2)x(54|21)=(3|45) 31 and other functions - [dbcsr_tensor_unittest](dbcsr_tensor_unittest.F) : unit test for tensor functionalities - [dbcsr_test_csr_conversions](dbcsr_test_csr_conversions.F) : test DBCSR to CSR conversion with random matrices - [dbcsr_unittest_1](dbcsr_unittest1.F) : test matrix operations: add, multiply and multiply-ghost - [dbcsr_unittest_2](dbcsr_unittest2.F) : test matrix-multiply with large blocks (block size=100) and rectangular matrices (block size=5) ### GPU-backend correctness tests: - [dbcsr_unittest_3](dbcsr_unittest3.F) : test matrix-multiply with various block sizes that are run by the libsmm_acc GPU backend if DBCSR is compiled with GPU support - [libsmm_acc_unittest_multiply](libsmm_acc_unittest_multiply.cpp.template) : tests all libsmm_acc transpose kernels - [libsmm_acc_unittest_transpose](libsmm_acc_unittest_transpose.cpp) : tests all libsmm_acc batch-multiplication kernels ## Performance tests DBCSR performance tests: - [dbcsr_performance_driver](dbcsr_performance_driver.F) : performance tester for matrix operations. The input matrices can be described in an input file in order to test different configurations. See below. ### GPU backend performance tests: - [libsmm_acc_timer_multiply](libsmm_acc_timer_multiply.cpp.template) : time all libsmm_acc batch-multiplication kernels --- See the [tests' documentation](../docs/guide/2-user-guide/2-tests/index.md). dbcsr-2.8.0/tests/dbcsr_acc_test.c000066400000000000000000000174101472627742600171120ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include "acc/acc.h" #include #include #include #if !defined(NDEBUG) # include #endif #if defined(_OPENMP) # include #endif #if !defined(ACC_STRING_MAXLEN) # define ACC_STRING_MAXLEN 32 #endif #if !defined(ACC_STREAM_MAXCOUNT) # define ACC_STREAM_MAXCOUNT 16 #endif #if !defined(ACC_EVENT_MAXCOUNT) # define ACC_EVENT_MAXCOUNT (16 * ACC_STREAM_MAXCOUNT) #endif #if !defined(ACC_STREAM_MAXNTH_DESTROY) # define ACC_STREAM_MAXNTH_DESTROY 2 #endif #if !defined(ACC_EVENT_MAXNTH_DESTROY) # define ACC_EVENT_MAXNTH_DESTROY 3 #endif #if defined(NDEBUG) # define ACC_CHECK(RESULT) \ do { \ const int acc_check_result_ = (RESULT); \ if (EXIT_SUCCESS != acc_check_result_) exit(acc_check_result_); \ } while (0) # define PRINTF(A, ...) #else /* debug */ # define ACC_CHECK(RESULT) assert(EXIT_SUCCESS == (RESULT)) # define PRINTF(A, ...) printf(A, __VA_ARGS__) #endif /** * This program tests the ACC interface (include/acc.h) for adhering to expectations. * The expected behavior is to match the CUDA based implementation, which was available * first. This test program can serve as a specification for other backends such as the * OpenMP based backend. It may also be used to stress-test any backend including the * CUDA based backend for thread-safety. Thread-safety is an implicit requirement * induced by DBCSR (and CP2K). To test any backend (other than the OpenMP backend), * the Makefile must be adjusted to link with the desired backend. */ int main(int argc, char* argv[]) { const int device = (1 < argc ? atoi(argv[1]) : 0); #if defined(_OPENMP) const int max_nthreads = omp_get_max_threads(); #else const int max_nthreads = 1; #endif const int cli_nthreads = (2 < argc ? atoi(argv[2]) : max_nthreads); const int nthreads = ((0 < cli_nthreads && cli_nthreads <= max_nthreads) ? cli_nthreads : max_nthreads); int randnums[ACC_EVENT_MAXCOUNT], ndevices, priomin, priomax, i, nt; void *event[ACC_EVENT_MAXCOUNT], *s = NULL; const size_t mem_alloc = (16 /*MB*/ << 20); size_t mem_free, mem_total, mem_chunk; void *host_mem = NULL, *dev_mem = NULL; for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) { randnums[i] = rand(); } /* allow get_ndevices/set_active_device before init */ ACC_CHECK(c_dbcsr_acc_get_ndevices(&ndevices)); if (0 <= device && device < ndevices) { /* not an error */ ACC_CHECK(c_dbcsr_acc_set_active_device(device)); } ACC_CHECK(c_dbcsr_acc_init()); ACC_CHECK(c_dbcsr_acc_get_ndevices(&ndevices)); PRINTF("ndevices: %i\n", ndevices); /* continue tests even with no device */ if (0 <= device && device < ndevices) { /* not an error */ ACC_CHECK(c_dbcsr_acc_set_active_device(device)); } if (0 < ndevices) { ACC_CHECK(c_dbcsr_acc_dev_mem_info(&mem_free, &mem_total)); ACC_CHECK(mem_free <= mem_total ? EXIT_SUCCESS : EXIT_FAILURE); PRINTF("device memory: free=%i MB total=%i MB\n", (int)(mem_free >> 20), (int)(mem_total >> 20)); ACC_CHECK(c_dbcsr_acc_stream_priority_range(&priomin, &priomax)); PRINTF("stream priority: lowest=%i highest=%i\n", priomin, priomax); for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) { event[i] = NULL; } /* create stream with NULL-name and low priority */ ACC_CHECK(c_dbcsr_acc_stream_create(&s, NULL /*name*/, priomin)); ACC_CHECK(c_dbcsr_acc_stream_destroy(s)); /* create stream with empty name and medium priority */ ACC_CHECK(c_dbcsr_acc_stream_create(&s, "", (priomin + priomax) / 2)); ACC_CHECK(c_dbcsr_acc_stream_destroy(s)); /* destroying NULL-stream shall be valid (just like delete/free) */ ACC_CHECK(c_dbcsr_acc_stream_destroy(NULL)); ACC_CHECK(c_dbcsr_acc_event_destroy(NULL)); #if defined(_OPENMP) # pragma omp parallel for num_threads(nthreads) private(i) #endif for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) { const int r = randnums[i] % ACC_EVENT_MAXCOUNT; ACC_CHECK(c_dbcsr_acc_event_create(event + i)); if (ACC_EVENT_MAXNTH_DESTROY * r < ACC_EVENT_MAXCOUNT) { void* const ei = event[i]; event[i] = NULL; ACC_CHECK(c_dbcsr_acc_event_destroy(ei)); } } #if defined(_OPENMP) # pragma omp parallel for num_threads(nthreads) private(i) #endif for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) { if (NULL == event[i]) { ACC_CHECK(c_dbcsr_acc_event_create(event + i)); } ACC_CHECK(c_dbcsr_acc_event_destroy(event[i])); } #if defined(_OPENMP) # pragma omp parallel for num_threads(nthreads) private(i) #endif for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) ACC_CHECK(c_dbcsr_acc_event_create(event + i)); for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) { c_dbcsr_acc_bool_t has_occurred = 0; ACC_CHECK(c_dbcsr_acc_event_query(event[i], &has_occurred)); ACC_CHECK(has_occurred ? EXIT_SUCCESS : EXIT_FAILURE); } ACC_CHECK(c_dbcsr_acc_stream_create(&s, "stream", priomax)); if (NULL != s) { ACC_CHECK(c_dbcsr_acc_host_mem_allocate(&host_mem, mem_alloc, s)); ACC_CHECK(c_dbcsr_acc_stream_sync(s)); /* wait for completion */ memset(host_mem, 0xFF, mem_alloc); /* non-zero pattern */ } ACC_CHECK(c_dbcsr_acc_dev_mem_allocate(&dev_mem, mem_alloc)); nt = (nthreads < ACC_EVENT_MAXCOUNT ? nthreads : ACC_EVENT_MAXCOUNT); mem_chunk = (mem_alloc + nt - 1) / nt; #if defined(_OPENMP) # pragma omp parallel num_threads(nt) #endif { #if defined(_OPENMP) const int tid = omp_get_thread_num(); #else const int tid = 0; #endif const size_t offset = tid * mem_chunk, mem_rest = mem_alloc - offset; const size_t size = (mem_chunk <= mem_rest ? mem_chunk : mem_rest); c_dbcsr_acc_bool_t has_occurred = 0; ACC_CHECK(c_dbcsr_acc_memset_zero(dev_mem, offset, size, s)); /* can enqueue multiple/duplicate copies for the same memory region */ ACC_CHECK(c_dbcsr_acc_memcpy_d2h(dev_mem, host_mem, mem_alloc, s)); ACC_CHECK(c_dbcsr_acc_event_query(event[tid], &has_occurred)); /* unrecorded event has no work to wait for, hence it occurred */ ACC_CHECK(has_occurred ? EXIT_SUCCESS : EXIT_FAILURE); ACC_CHECK(c_dbcsr_acc_event_record(event[tid], s)); ACC_CHECK(c_dbcsr_acc_stream_wait_event(s, event[tid])); ACC_CHECK(c_dbcsr_acc_event_synchronize(event[tid])); ACC_CHECK(c_dbcsr_acc_event_query(event[tid], &has_occurred)); ACC_CHECK(has_occurred ? EXIT_SUCCESS : EXIT_FAILURE); } /* validate backwards from where the last transfers occurred */ for (i = (int)(mem_alloc - 1); 0 <= i; --i) { ACC_CHECK(0 == ((char*)host_mem)[i] ? EXIT_SUCCESS : EXIT_FAILURE); } #if defined(_OPENMP) # pragma omp parallel for num_threads(nthreads) private(i) #endif for (i = 0; i < ACC_EVENT_MAXCOUNT; ++i) ACC_CHECK(c_dbcsr_acc_event_destroy(event[i])); } ACC_CHECK(c_dbcsr_acc_dev_mem_deallocate(dev_mem)); if (NULL != s) ACC_CHECK(c_dbcsr_acc_host_mem_deallocate(host_mem, s)); ACC_CHECK(c_dbcsr_acc_stream_destroy(s)); c_dbcsr_acc_clear_errors(); /* no result code */ ACC_CHECK(c_dbcsr_acc_finalize()); return EXIT_SUCCESS; } dbcsr-2.8.0/tests/dbcsr_performance_driver.F000066400000000000000000000123371472627742600211470ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_performance_driver !! Performance tester for DBCSR operations USE dbcsr_config, ONLY: dbcsr_set_config, dbcsr_print_config USE dbcsr_files, ONLY: open_file USE dbcsr_kinds, ONLY: default_string_length USE dbcsr_lib, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit, & m_getarg, & m_iargc USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: & mp_bcast, mp_cart_create, mp_cart_rank, mp_comm_free, mp_environ, & mp_world_finalize, mp_world_init, mp_comm_type USE dbcsr_performance_multiply, ONLY: dbcsr_perf_multiply USE dbcsr_toollib, ONLY: atoi, atol USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE INTEGER :: numnodes, mynode, & prow, pcol, io_unit, narg, handle INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_mp_obj) :: mp_env CHARACTER(len=default_string_length) :: args(100) TYPE(mp_comm_type) :: mp_comm, group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_performance_driver' !*************************************************************************************** ! initialize mpi CALL mp_world_init(mp_comm) ! Number of nodes and rankid CALL mp_environ(numnodes, mynode, mp_comm) ! read and distribute input args IF (mynode .EQ. 0) CALL dbcsr_test_read_args(narg, args) CALL mp_bcast(narg, 0, mp_comm) CALL mp_bcast(args, 0, mp_comm) IF (narg .LT. 1) & DBCSR_ABORT("nargs not correct") ! setup the mp environment IF (atoi(args(1)) .LE. 0) THEN npdims(:) = 0 ELSE npdims(2) = atoi(args(1)) IF (MOD(numnodes, npdims(2)) .NE. 0) THEN CALL dbcsr_abort(__LOCATION__, & "numnodes is not multiple of npcols") END IF npdims(1) = numnodes/npdims(2) END IF CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) DEALLOCATE (pgrid) ! set standard output parameters io_unit = 0 IF (mynode .EQ. mp_env%mp%source) io_unit = default_output_unit ! initialize libdbcsr CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) ! initialize libdbcsr errors CALL timeset(routineN, handle) ! Check for MPI-RMA algorithm CALL dbcsr_set_config(use_mpi_rma=atol(args(2))) ! print DBCSR configuration CALL dbcsr_print_config(io_unit) ! select the operation SELECT CASE (args(3)) CASE ('dbcsr_multiply') CALL dbcsr_perf_multiply(group, mp_env, npdims, io_unit, narg, 3, args) CASE DEFAULT DBCSR_ABORT("operation not found") END SELECT ! finalize libdbcsr errors CALL timestop(handle) ! clean mp environment CALL dbcsr_mp_release(mp_env) ! free comm CALL mp_comm_free(group) ! print statistics CALL dbcsr_print_statistics(.true., "test.callgraph") ! finalize DBCSR CALL dbcsr_finalize_lib() ! finalize mpi CALL mp_world_finalize() CONTAINS SUBROUTINE dbcsr_test_read_args(narg, args) INTEGER, INTENT(out) :: narg CHARACTER(len=*), DIMENSION(:), INTENT(out) :: args CHARACTER(len=1000) :: line INTEGER :: istat, unit ! Read for standard input unit = 5 ! ! Read from a file IF (m_iargc() .GT. 0) THEN CALL m_getarg(1, line) CALL open_file(TRIM(line), unit_number=unit) END IF narg = 0 DO READ (unit, *, IOSTAT=istat) line IF (istat .NE. 0) EXIT IF (line(1:1) .EQ. '#') CYCLE narg = narg + 1 args(narg) = line END DO END SUBROUTINE dbcsr_test_read_args END PROGRAM dbcsr_performance_driver dbcsr-2.8.0/tests/dbcsr_performance_multiply.F000066400000000000000000001042141472627742600215270ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_performance_multiply !! Performance for DBCSR multiply USE dbcsr_data_methods, ONLY: dbcsr_scalar, & dbcsr_scalar_negative, & dbcsr_scalar_one USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, & dbcsr_distribution_new, & dbcsr_distribution_release, & dbcsr_distribution_row_dist USE dbcsr_dist_operations, ONLY: dbcsr_dist_bin USE dbcsr_dist_util, ONLY: dbcsr_checksum USE dbcsr_io, ONLY: dbcsr_print USE dbcsr_kinds, ONLY: int_8, & real_4, & real_8 USE dbcsr_machine, ONLY: m_walltime USE dbcsr_methods, ONLY: & dbcsr_col_block_offsets, dbcsr_col_block_sizes, dbcsr_distribution, dbcsr_get_data_type, & dbcsr_get_matrix_type, dbcsr_name, dbcsr_nfullcols_total, dbcsr_nfullrows_total, & dbcsr_release, dbcsr_row_block_offsets, dbcsr_row_block_sizes USE dbcsr_mp_methods, ONLY: dbcsr_mp_npcols, & dbcsr_mp_nprows USE dbcsr_mpiwrap, ONLY: mp_environ, & mp_sum, & mp_sync, mp_comm_type USE dbcsr_multiply_api, ONLY: dbcsr_multiply USE dbcsr_operations, ONLY: dbcsr_copy, & dbcsr_scale USE dbcsr_test_methods, ONLY: dbcsr_make_random_block_sizes, & dbcsr_make_random_matrix, & dbcsr_reset_randmat_seed USE dbcsr_toollib, ONLY: atoi, & atol, & ator USE dbcsr_transformations, ONLY: dbcsr_redistribute USE dbcsr_types, ONLY: & dbcsr_conjugate_transpose, dbcsr_distribution_obj, dbcsr_mp_obj, dbcsr_no_transpose, & dbcsr_scalar_type, dbcsr_transpose, dbcsr_type, dbcsr_type_antisymmetric, & dbcsr_type_complex_4, dbcsr_type_complex_8, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_8 USE dbcsr_work_operations, ONLY: dbcsr_create, & dbcsr_finalize #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_perf_multiply CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_performance_multiply' CONTAINS SUBROUTINE dbcsr_perf_multiply(group, mp_env, npdims, io_unit, narg, args_shift, args) TYPE(mp_comm_type) :: group TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER :: io_unit, narg, args_shift CHARACTER(len=*), DIMENSION(:), INTENT(IN) :: args CHARACTER :: symmetries(3), trans(2) INTEGER :: i, iblk, kblk_to_read, limits(6), & matrix_sizes(3), mblk_to_read, & nblk_to_read, nrep, TYPE INTEGER, ALLOCATABLE, DIMENSION(:) :: bs_k, bs_m, bs_n LOGICAL :: chksum_check, retain_sparsity REAL(real_8) :: alpha(2), beta(2), chksum_ref, & chksum_ref_pos, chksum_threshold, & sparsities(3) ! ! parsing IF (narg .LT. args_shift + 31) THEN WRITE (io_unit, *) "Input file format:" WRITE (io_unit, *) " npcols for MPI grid \\" WRITE (io_unit, *) " use MPI-RMA algorithm \\" WRITE (io_unit, *) " dbcsr_multiply \\" WRITE (io_unit, *) " M N K \\" WRITE (io_unit, *) " SpA SpB SpC \\" WRITE (io_unit, *) " TrA TrB \\" WRITE (io_unit, *) " SymA SymB SymC \\" WRITE (io_unit, *) " data_type \\" WRITE (io_unit, *) " Re(alpha) Im(alpha) Re(beta) Im(beta) \\" WRITE (io_unit, *) " limRowL limRowU limColL limColU limKL limKU \\" WRITE (io_unit, *) " retain_sparsity nrep \\" WRITE (io_unit, *) " nmblksizes nnblksizes nkblksizes \\" WRITE (io_unit, *) " [mblksizes] [nblksizes] [kblksizes] \\" WRITE (io_unit, *) " checksum_check checksum_threshold checksum_ref checksum_ref_pos" DBCSR_ABORT("narg not correct") END IF matrix_sizes(1) = atoi(args(args_shift + 1)) matrix_sizes(2) = atoi(args(args_shift + 2)) matrix_sizes(3) = atoi(args(args_shift + 3)) sparsities(1) = ator(args(args_shift + 4)) sparsities(2) = ator(args(args_shift + 5)) sparsities(3) = ator(args(args_shift + 6)) trans(1) = args(args_shift + 7) trans(2) = args(args_shift + 8) symmetries(1) = args(args_shift + 9) symmetries(2) = args(args_shift + 10) symmetries(3) = args(args_shift + 11) TYPE = atoi(args(args_shift + 12)) alpha(1) = ator(args(args_shift + 13)) alpha(2) = ator(args(args_shift + 14)) beta(1) = ator(args(args_shift + 15)) beta(2) = ator(args(args_shift + 16)) limits(1) = atoi(args(args_shift + 17)) limits(2) = atoi(args(args_shift + 18)) limits(3) = atoi(args(args_shift + 19)) limits(4) = atoi(args(args_shift + 20)) limits(5) = atoi(args(args_shift + 21)) limits(6) = atoi(args(args_shift + 22)) retain_sparsity = atol(args(args_shift + 23)) nrep = atoi(args(args_shift + 24)) mblk_to_read = atoi(args(args_shift + 25)) nblk_to_read = atoi(args(args_shift + 26)) kblk_to_read = atoi(args(args_shift + 27)) IF (narg < 34 + 2*(mblk_to_read + nblk_to_read + kblk_to_read)) & DBCSR_ABORT("narg not correct") ALLOCATE (bs_m(2*mblk_to_read), bs_n(2*nblk_to_read), bs_k(2*kblk_to_read)) i = args_shift + 27 DO iblk = 1, mblk_to_read i = i + 1 bs_m(2*(iblk - 1) + 1) = atoi(args(i)) i = i + 1 bs_m(2*(iblk - 1) + 2) = atoi(args(i)) END DO DO iblk = 1, nblk_to_read i = i + 1 bs_n(2*(iblk - 1) + 1) = atoi(args(i)) i = i + 1 bs_n(2*(iblk - 1) + 2) = atoi(args(i)) END DO DO iblk = 1, kblk_to_read i = i + 1 bs_k(2*(iblk - 1) + 1) = atoi(args(i)) i = i + 1 bs_k(2*(iblk - 1) + 2) = atoi(args(i)) END DO chksum_check = atol(args(i + 1)) chksum_threshold = ator(args(i + 2)) IF (chksum_check .AND. chksum_threshold .LE. 0.0) & CALL dbcsr_abort(__LOCATION__, & "Checksum threshold must be positive!") chksum_ref = ator(args(i + 3)) chksum_ref_pos = ator(args(i + 4)) ! ! do checks here ! ! if the limits are not specified (i.e 0), we set them here IF (limits(1) .EQ. 0) limits(1) = 1 IF (limits(2) .EQ. 0) limits(2) = matrix_sizes(1) IF (limits(3) .EQ. 0) limits(3) = 1 IF (limits(4) .EQ. 0) limits(4) = matrix_sizes(2) IF (limits(5) .EQ. 0) limits(5) = 1 IF (limits(6) .EQ. 0) limits(6) = matrix_sizes(3) ! ! lets go ! CALL dbcsr_perf_multiply_low(group, mp_env, npdims, io_unit, matrix_sizes, & bs_m, bs_n, bs_k, sparsities, trans, symmetries, TYPE, & alpha, beta, limits, retain_sparsity, nrep, & chksum_check, chksum_threshold, chksum_ref, & chksum_ref_pos) DEALLOCATE (bs_m, bs_n, bs_k) END SUBROUTINE dbcsr_perf_multiply SUBROUTINE dbcsr_perf_multiply_low(mp_group, mp_env, npdims, io_unit, & matrix_sizes, bs_m, bs_n, bs_k, sparsities, trans, symmetries, data_type, & alpha_in, beta_in, limits, retain_sparsity, nrep, & chksum_check, chksum_threshold, chksum_ref, chksum_ref_pos) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative INTEGER, DIMENSION(:), INTENT(in) :: matrix_sizes, bs_m, bs_n, bs_k !! size of matrices to test !! block sizes of the 3 dimensions !! block sizes of the 3 dimensions !! block sizes of the 3 dimensions REAL(real_8), DIMENSION(3), INTENT(in) :: sparsities !! sparsities of matrices to create CHARACTER, DIMENSION(2), INTENT(in) :: trans !! transposes of the two matrices CHARACTER, DIMENSION(3), INTENT(in) :: symmetries INTEGER, INTENT(IN) :: data_type !! types of matrices to create REAL(real_8), DIMENSION(2), INTENT(in) :: alpha_in, beta_in !! alpha value to use in multiply !! beta value to use in multiply INTEGER, DIMENSION(6), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity INTEGER, INTENT(IN) :: nrep LOGICAL, INTENT(in) :: chksum_check REAL(real_8), INTENT(in) :: chksum_threshold, chksum_ref, & chksum_ref_pos CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_perf_multiply_low' CHARACTER :: a_symm, b_symm, c_symm, transa, transb INTEGER :: handle, mynode, numnodes, numthreads INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_a, col_dist_b, col_dist_c, my_sizes_k, & my_sizes_m, my_sizes_n, row_dist_a, row_dist_b, row_dist_c, sizes_k, sizes_m, sizes_n LOGICAL :: do_complex LOGICAL, DIMENSION(2) :: trs TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_scalar_type) :: alpha, beta TYPE(dbcsr_type) :: matrix_a, matrix_b, matrix_c ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (my_sizes_k, my_sizes_m, my_sizes_n, & sizes_k, sizes_m, sizes_n) ! ! print CALL mp_environ(numnodes, mynode, mp_group) IF (io_unit .GT. 0) THEN numthreads = 1 !$OMP PARALLEL !$OMP MASTER !$ numthreads = omp_get_num_threads() !$OMP END MASTER !$OMP END PARALLEL WRITE (io_unit, *) 'numthreads', numthreads WRITE (io_unit, *) 'numnodes', numnodes WRITE (io_unit, *) 'matrix_sizes', matrix_sizes WRITE (io_unit, *) 'sparsities', sparsities WRITE (io_unit, *) 'trans ', trans WRITE (io_unit, *) 'symmetries ', symmetries WRITE (io_unit, *) 'type ', data_type WRITE (io_unit, *) 'alpha_in', alpha_in WRITE (io_unit, *) 'beta_in', beta_in WRITE (io_unit, *) 'limits', limits WRITE (io_unit, *) 'retain_sparsity', retain_sparsity WRITE (io_unit, *) 'nrep', nrep WRITE (io_unit, *) 'bs_m', bs_m WRITE (io_unit, *) 'bs_n', bs_n WRITE (io_unit, *) 'bs_k', bs_k END IF ! CALL dbcsr_reset_randmat_seed() ! a_symm = symmetries(1) b_symm = symmetries(2) c_symm = symmetries(3) IF (a_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(3)) & DBCSR_ABORT("") IF (b_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(2) .NE. matrix_sizes(3)) & DBCSR_ABORT("") IF (c_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(2)) & DBCSR_ABORT("") do_complex = data_type .EQ. dbcsr_type_complex_4 .OR. data_type .EQ. dbcsr_type_complex_8 SELECT CASE (data_type) CASE (dbcsr_type_real_4) alpha = dbcsr_scalar(REAL(alpha_in(1), real_4)) beta = dbcsr_scalar(REAL(beta_in(1), real_4)) CASE (dbcsr_type_real_8) alpha = dbcsr_scalar(REAL(alpha_in(1), real_8)) beta = dbcsr_scalar(REAL(beta_in(1), real_8)) CASE (dbcsr_type_complex_4) alpha = dbcsr_scalar(CMPLX(alpha_in(1), alpha_in(2), real_4)) beta = dbcsr_scalar(CMPLX(beta_in(1), beta_in(2), real_4)) CASE (dbcsr_type_complex_8) alpha = dbcsr_scalar(CMPLX(alpha_in(1), alpha_in(2), real_8)) beta = dbcsr_scalar(CMPLX(beta_in(1), beta_in(2), real_8)) END SELECT transa = trans(1) transb = trans(2) ! ! if C has a symmetry, we need special transpositions IF (c_symm .NE. dbcsr_type_no_symmetry) THEN IF (.NOT. (transa .EQ. dbcsr_no_transpose .AND. & transb .EQ. dbcsr_transpose .OR. & transa .EQ. dbcsr_transpose .AND. & transb .EQ. dbcsr_no_transpose .OR. & transa .EQ. dbcsr_no_transpose .AND. & transb .EQ. dbcsr_conjugate_transpose .AND. & .NOT. do_complex .OR. & transa .EQ. dbcsr_conjugate_transpose .AND. & transb .EQ. dbcsr_no_transpose .AND. & .NOT. do_complex)) THEN DBCSR_ABORT("") END IF END IF ! ! if C has symmetry and special limits IF (c_symm .NE. dbcsr_type_no_symmetry) THEN IF (limits(1) .NE. 1 .OR. limits(2) .NE. matrix_sizes(1) .OR. & limits(3) .NE. 1 .OR. limits(4) .NE. matrix_sizes(2)) THEN DBCSR_ABORT("") END IF END IF ! ! Create the row/column block sizes. CALL dbcsr_make_random_block_sizes(sizes_m, matrix_sizes(1), bs_m) CALL dbcsr_make_random_block_sizes(sizes_n, matrix_sizes(2), bs_n) CALL dbcsr_make_random_block_sizes(sizes_k, matrix_sizes(3), bs_k) ! ! if we have symmetry the row and column block sizes have to match IF (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_m; my_sizes_k => sizes_m ELSEIF ((c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) .OR. & (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) .OR. & (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry)) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_m; my_sizes_k => sizes_m ELSEIF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_n; my_sizes_k => sizes_n ELSEIF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_n; my_sizes_k => sizes_m ELSEIF (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_m; my_sizes_k => sizes_k ELSEIF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m; my_sizes_n => sizes_n; my_sizes_k => sizes_k ELSE DBCSR_ABORT("something wrong here...") END IF ! Create the random matrices. trs(1) = transa .NE. dbcsr_no_transpose trs(2) = transb .NE. dbcsr_no_transpose CALL dbcsr_dist_bin(row_dist_c, SIZE(sizes_m), npdims(1), & sizes_m) CALL dbcsr_dist_bin(col_dist_c, SIZE(sizes_n), npdims(2), & sizes_n) CALL dbcsr_distribution_new(dist_c, mp_env, row_dist_c, col_dist_c) CALL dbcsr_make_random_matrix(matrix_c, sizes_m, sizes_n, "Matrix C", & REAL(sparsities(3), real_8), & mp_group, data_type=data_type, dist=dist_c) CALL dbcsr_distribution_release(dist_c) IF (trs(1)) THEN CALL dbcsr_dist_bin(row_dist_a, SIZE(sizes_k), npdims(1), & sizes_k) CALL dbcsr_dist_bin(col_dist_a, SIZE(sizes_m), npdims(2), & sizes_m) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_a, col_dist_a) CALL dbcsr_make_random_matrix(matrix_a, sizes_k, sizes_m, "Matrix A", & REAL(sparsities(1), real_8), & mp_group, data_type=data_type, dist=dist_a) DEALLOCATE (row_dist_a, col_dist_a) ELSE CALL dbcsr_dist_bin(col_dist_a, SIZE(sizes_k), npdims(2), & sizes_k) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_c, col_dist_a) CALL dbcsr_make_random_matrix(matrix_a, sizes_m, sizes_k, "Matrix A", & REAL(sparsities(1), real_8), & mp_group, data_type=data_type, dist=dist_a) DEALLOCATE (col_dist_a) END IF CALL dbcsr_distribution_release(dist_a) IF (trs(2)) THEN CALL dbcsr_dist_bin(row_dist_b, SIZE(sizes_n), npdims(1), & sizes_n) CALL dbcsr_dist_bin(col_dist_b, SIZE(sizes_k), npdims(2), & sizes_k) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_b) CALL dbcsr_make_random_matrix(matrix_b, sizes_n, sizes_k, "Matrix B", & REAL(sparsities(2), real_8), & mp_group, data_type=data_type, dist=dist_b) DEALLOCATE (row_dist_b, col_dist_b) ELSE CALL dbcsr_dist_bin(row_dist_b, SIZE(sizes_k), npdims(1), & sizes_k) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_c) CALL dbcsr_make_random_matrix(matrix_b, sizes_k, sizes_n, "Matrix B", & REAL(sparsities(2), real_8), & mp_group, data_type=data_type, dist=dist_b) DEALLOCATE (row_dist_b) END IF CALL dbcsr_distribution_release(dist_b) DEALLOCATE (row_dist_c, col_dist_c, sizes_m, sizes_n, sizes_k) ! ! if C has a symmetry, we build it accordingly, i.e. C=A*A and C=A*(-A) IF (c_symm .NE. dbcsr_type_no_symmetry) THEN CALL dbcsr_copy(matrix_b, matrix_a) !print*, a_symm,b_symm,dbcsr_get_matrix_type(matrix_a),dbcsr_get_matrix_type(matrix_b) IF (c_symm .EQ. dbcsr_type_antisymmetric) THEN CALL dbcsr_scale(matrix_b, & alpha_scalar=dbcsr_scalar_negative( & dbcsr_scalar_one(data_type))) END IF END IF ! ! Prepare test parameters CALL perf_multiply(mp_group, mp_env, io_unit, & matrix_a, matrix_b, matrix_c, & transa, transb, & alpha, beta, & limits, retain_sparsity, & nrep, & chksum_check, chksum_threshold, chksum_ref, & chksum_ref_pos) ! ! cleanup CALL dbcsr_release(matrix_a) CALL dbcsr_release(matrix_b) CALL dbcsr_release(matrix_c) CALL timestop(handle) END SUBROUTINE dbcsr_perf_multiply_low SUBROUTINE perf_multiply(mp_group, mp_env, io_unit, & matrix_a, matrix_b, matrix_c, & transa, transb, alpha, beta, limits, retain_sparsity, & nrep, chksum_check, chksum_threshold, chksum_ref, chksum_ref_pos) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative TYPE(dbcsr_type), INTENT(in) :: matrix_a, matrix_b, matrix_c !! matrices to multiply !! matrices to multiply !! matrices to multiply CHARACTER, INTENT(in) :: transa, transb TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta INTEGER, DIMENSION(6), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity INTEGER, INTENT(IN) :: nrep LOGICAL, INTENT(in) :: chksum_check REAL(real_8), INTENT(in) :: chksum_threshold, chksum_ref, & chksum_ref_pos CHARACTER(len=*), PARAMETER :: routineN = 'perf_multiply' INTEGER :: c_a, c_b, c_c, handle, irep, mynode, & nthreads, numnodes, r_a, r_b, r_c INTEGER(int_8) :: flop INTEGER(int_8), ALLOCATABLE, DIMENSION(:) :: flop_sum INTEGER(int_8), ALLOCATABLE, DIMENSION(:, :) :: flops INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_offsets, col_dist_a, col_dist_b, & col_dist_c, row_dist_a, row_dist_b, & row_dist_c LOGICAL :: chksum_err REAL(real_8) :: chksum_a, chksum_b, chksum_c_in, & chksum_c_out, chksum_c_out_pos, & rel_diff, std_all, std_t, t1, t2 REAL(real_8), ALLOCATABLE, DIMENSION(:) :: flops_all, flops_node, flops_thread, & load_imb, t, t_max, t_min REAL(real_8), ALLOCATABLE, DIMENSION(:, :) :: times TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_type) :: m_a, m_b, m_c, m_c_orig ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) CALL mp_environ(numnodes, mynode, mp_group) nthreads = 1 !$ nthreads = OMP_GET_MAX_THREADS() ALLOCATE (times(0:numnodes - 1, nrep), flops(0:numnodes - 1, nrep), t_max(nrep), & flops_node(nrep), flops_thread(nrep), flops_all(nrep), flop_sum(nrep), & t_min(nrep), t(nrep), load_imb(nrep)) times(:, :) = 0.0_real_8 t_max(:) = 0.0_real_8 t_min(:) = 0.0_real_8 t(:) = 0.0_real_8 flops_node(:) = 0.0_real_8 flops_thread(:) = 0.0_real_8 flops_all(:) = 0.0_real_8 flops(:, :) = 0 flop_sum(:) = 0 load_imb(:) = 0.0_real_8 ! Row & column distributions row_dist_c => dbcsr_distribution_row_dist(dbcsr_distribution(matrix_c)) col_dist_c => dbcsr_distribution_col_dist(dbcsr_distribution(matrix_c)) row_dist_a => dbcsr_distribution_row_dist(dbcsr_distribution(matrix_a)) col_dist_a => dbcsr_distribution_col_dist(dbcsr_distribution(matrix_a)) row_dist_b => dbcsr_distribution_row_dist(dbcsr_distribution(matrix_b)) col_dist_b => dbcsr_distribution_col_dist(dbcsr_distribution(matrix_b)) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_a, col_dist_a) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_b) CALL dbcsr_distribution_new(dist_c, mp_env, row_dist_c, col_dist_c) ! Redistribute the matrices ! A CALL dbcsr_create(m_a, "Test for "//TRIM(dbcsr_name(matrix_a)), & dist_a, dbcsr_get_matrix_type(matrix_a), & row_blk_size_obj=matrix_a%row_blk_size, & col_blk_size_obj=matrix_a%col_blk_size, & data_type=dbcsr_get_data_type(matrix_a)) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_redistribute(matrix_a, m_a) ! B CALL dbcsr_create(m_b, "Test for "//TRIM(dbcsr_name(matrix_b)), & dist_b, dbcsr_get_matrix_type(matrix_b), & row_blk_size_obj=matrix_b%row_blk_size, & col_blk_size_obj=matrix_b%col_blk_size, & data_type=dbcsr_get_data_type(matrix_b)) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_redistribute(matrix_b, m_b) ! C orig CALL dbcsr_create(m_c_orig, "Test for "//TRIM(dbcsr_name(matrix_c)), & dist_c, dbcsr_get_matrix_type(matrix_c), & row_blk_size_obj=matrix_c%row_blk_size, & col_blk_size_obj=matrix_c%col_blk_size, & data_type=dbcsr_get_data_type(matrix_c)) CALL dbcsr_distribution_release(dist_c) CALL dbcsr_redistribute(matrix_c, m_c_orig) ! C CALL dbcsr_create(m_c, "Test for "//TRIM(dbcsr_name(matrix_c)), & dist_c, dbcsr_get_matrix_type(matrix_c), & row_blk_size_obj=matrix_c%row_blk_size, & col_blk_size_obj=matrix_c%col_blk_size, & data_type=dbcsr_get_data_type(matrix_c)) CALL dbcsr_finalize(m_c) IF (.FALSE.) THEN blk_offsets => dbcsr_row_block_offsets(matrix_c) WRITE (io_unit, *) 'row_block_offsets(matrix_c)', blk_offsets blk_offsets => dbcsr_col_block_offsets(matrix_c) WRITE (io_unit, *) 'col_block_offsets(matrix_c)', blk_offsets END IF IF (.FALSE.) THEN CALL dbcsr_print(m_c, matlab_format=.FALSE., variable_name='c_in_') CALL dbcsr_print(m_a, matlab_format=.FALSE., variable_name='a_') CALL dbcsr_print(m_b, matlab_format=.FALSE., variable_name='b_') CALL dbcsr_print(m_c, matlab_format=.FALSE., variable_name='c_out_') END IF r_a = dbcsr_nfullrows_total(m_a) c_a = dbcsr_nfullcols_total(m_a) r_b = dbcsr_nfullrows_total(m_b) c_b = dbcsr_nfullcols_total(m_b) r_c = dbcsr_nfullrows_total(m_c_orig) c_c = dbcsr_nfullcols_total(m_c_orig) chksum_a = dbcsr_checksum(m_a) chksum_b = dbcsr_checksum(m_b) chksum_c_in = dbcsr_checksum(m_c_orig) ! ! DO irep = 1, nrep ! ! set the C matrix CALL dbcsr_copy(m_c, m_c_orig) ! ! Perform multiply CALL mp_sync(mp_group) t1 = m_walltime() flop = 0 CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & first_row=limits(1), & last_row=limits(2), & first_column=limits(3), & last_column=limits(4), & first_k=limits(5), & last_k=limits(6), & retain_sparsity=retain_sparsity, & flop=flop) t2 = m_walltime() times(mynode, irep) = t2 - t1 flops(mynode, irep) = flop END DO chksum_c_out = dbcsr_checksum(m_c) chksum_c_out_pos = dbcsr_checksum(m_c, pos=.TRUE.) CALL mp_sum(times, 0, mp_group) CALL mp_sum(flops, 0, mp_group) ! ! t_max(:) = MAXVAL(times, DIM=1) t_min(:) = MINVAL(times, DIM=1) t(:) = SUM(times, DIM=1)/REAL(numnodes, real_8) flop_sum(:) = SUM(flops, DIM=1) t_max(:) = MAX(t_max(:), 0.001_real_8) flops_all(:) = REAL(flop_sum(:), KIND=real_8)/t_max(:) !* 1.0e-9_real_8 flops_node(:) = flops_all(:)/REAL(numnodes, real_8) flops_thread(:) = flops_node(:)/REAL(nthreads, real_8) load_imb(:) = t_max(:) - t(:)/REAL(numnodes, real_8) std_t = 1.0_real_8 std_all = 1.0_real_8 IF (io_unit .GT. 0) THEN WRITE (io_unit, *) REPEAT("*", 80) WRITE (io_unit, *) " -- PERF dbcsr_multiply (", transa, ", ", transb, & ", ", dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ", ", dbcsr_get_matrix_type(m_c), & ")" WRITE (io_unit, '(T4,3(A,I9,A,I9),A)') & "matrix sizes A(", r_a, " x", c_a, "), B(", r_b, " x", c_b, ") and C(", r_c, " x", c_c, ")" WRITE (io_unit, '(T4,A,I5,A,I3,A,I3,A)') 'numnodes (nprows X npcols) = ', numnodes, & "(", dbcsr_mp_nprows(mp_env), " X ", & dbcsr_mp_npcols(mp_env), ")" WRITE (io_unit, '(T4,A,I5)') 'nthreads = ', nthreads WRITE (io_unit, '(T4,A,E26.15)') 'checksum(A) = ', chksum_a WRITE (io_unit, '(T4,A,E26.15)') 'checksum(B) = ', chksum_b WRITE (io_unit, '(T4,A,E26.15)') 'checksum(C_in) = ', chksum_c_in WRITE (io_unit, '(T4,A,E26.15)') 'checksum(C_out) = ', chksum_c_out WRITE (io_unit, '(T4,A,E26.15)') 'checksum(C_out) POS = ', chksum_c_out_pos IF (chksum_check) THEN chksum_err = .FALSE. rel_diff = ABS(chksum_c_out/MAX(chksum_ref, chksum_threshold) - 1.) IF (rel_diff .GT. chksum_threshold) THEN WRITE (io_unit, '(T4,A,E26.15,A,E26.15,A,E26.15)') "Wrong checksum(C_out), ref = ", & chksum_ref, & " rel_diff = ", rel_diff, & " threshold = ", chksum_threshold chksum_err = .TRUE. END IF rel_diff = ABS(chksum_c_out_pos/MAX(chksum_ref_pos, chksum_threshold) - 1.) IF (rel_diff .GT. chksum_threshold) THEN WRITE (io_unit, '(T4,A,E26.15,A,E26.15,A,E26.15)') "Wrong checksum(C_out) POS, ref = ", & chksum_ref_pos, & " rel_diff = ", rel_diff, & " threshold = ", chksum_threshold chksum_err = .TRUE. END IF IF (chksum_err) & CALL dbcsr_abort(__LOCATION__, & "Wrong Checksums. Test failed!") END IF WRITE (io_unit, *) WRITE (io_unit, *) WRITE (io_unit, '(T4,A)') " mean std minmin maxmax" WRITE (io_unit, '(T4,A,4EN12.2,A)') "time = ", mean(t), std(t), & MINVAL(times), MAXVAL(times), ' seconds' WRITE (io_unit, '(T4,A,4EN12.2,A)') "perf total = ", mean(flops_all), std(flops_all), & MINVAL(flops_all), MAXVAL(flops_all), ' FLOPS' WRITE (io_unit, '(T4,A,4EN12.2,A)') "perf per node = ", mean(flops_node), std(flops_node), & MINVAL(flops_node), MAXVAL(flops_node), ' FLOPS' WRITE (io_unit, '(T4,A,4EN12.2,A)') "perf per thread = ", mean(flops_thread), std(flops_thread), & MINVAL(flops_thread), MAXVAL(flops_thread), ' FLOPS' WRITE (io_unit, '(T4,A,4E12.2,A)') "load imbalance = ", mean(load_imb), std(load_imb), & MINVAL(load_imb), MAXVAL(load_imb), '' WRITE (io_unit, '(T4,A,4E12.2,A)') "rel load imbal = ", mean(load_imb/t_max), std(load_imb/t_max), & MINVAL(load_imb/t_max), MAXVAL(load_imb/t_max), '' WRITE (io_unit, *) REPEAT("*", 80) END IF CALL dbcsr_release(m_a) CALL dbcsr_release(m_b) CALL dbcsr_release(m_c) CALL dbcsr_release(m_c_orig) DEALLOCATE (times, flops, t_max, flops_node, flops_thread, flops_all, & flop_sum, t_min, t, load_imb) CALL timestop(handle) END SUBROUTINE perf_multiply FUNCTION mean(v) REAL(real_8), DIMENSION(:) :: v REAL(real_8) :: mean INTEGER :: i, n mean = 0.0_real_8 n = SIZE(v, 1) DO i = 1, n mean = mean + v(i) END DO mean = mean/REAL(n, real_8) END FUNCTION mean FUNCTION std(v) REAL(real_8), DIMENSION(:) :: v REAL(real_8) :: std INTEGER :: i, n REAL(real_8) :: mn mn = mean(v) std = 0.0_real_8 n = SIZE(v, 1) DO i = 1, n std = std + (v(i) - mn)**2 END DO std = SQRT(std)/REAL(n, real_8) END FUNCTION std END MODULE dbcsr_performance_multiply dbcsr-2.8.0/tests/dbcsr_tas_unittest.F000066400000000000000000000205551472627742600200220ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_tas_unittest !! Unit testing for tall-and-skinny matrices USE dbcsr_api, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_tas_base, ONLY: dbcsr_tas_destroy, & dbcsr_tas_info, & dbcsr_tas_nblkcols_total, & dbcsr_tas_nblkrows_total, & dbcsr_tas_create USE dbcsr_tas_types, ONLY: dbcsr_tas_type USE dbcsr_tas_test, ONLY: dbcsr_tas_random_bsizes, & dbcsr_tas_setup_test_matrix, & dbcsr_tas_test_mm, & dbcsr_tas_reset_randmat_seed USE dbcsr_kinds, ONLY: int_8, & real_8 USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mpiwrap, ONLY: mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_tas_io, ONLY: dbcsr_tas_write_split_info #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER(KIND=int_8), PARAMETER :: m = 100, k = 20, n = 10 TYPE(dbcsr_tas_type) :: A, B, C, At, Bt, Ct, A_out, B_out, C_out, At_out, Bt_out, Ct_out INTEGER, DIMENSION(m) :: bsize_m INTEGER, DIMENSION(n) :: bsize_n INTEGER, DIMENSION(k) :: bsize_k REAL(KIND=real_8), PARAMETER :: sparsity = 0.1 INTEGER :: numnodes, mynode, io_unit TYPE(mp_comm_type) :: mp_comm, mp_comm_A, mp_comm_At, mp_comm_B, mp_comm_Bt, mp_comm_C, mp_comm_Ct REAL(KIND=real_8), PARAMETER :: filter_eps = 1.0E-08 CALL mp_world_init(mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) io_unit = -1 IF (mynode .EQ. 0) io_unit = default_output_unit CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) CALL dbcsr_tas_reset_randmat_seed() CALL dbcsr_tas_random_bsizes([13, 8, 5, 25, 12], 2, bsize_m) CALL dbcsr_tas_random_bsizes([3, 78, 33, 12, 3, 15], 1, bsize_n) CALL dbcsr_tas_random_bsizes([9, 64, 23, 2], 3, bsize_k) CALL mp_environ(numnodes, mynode, mp_comm) CALL dbcsr_tas_setup_test_matrix(A, mp_comm_A, mp_comm, m, k, bsize_m, bsize_k, [5, 1], "A", sparsity) CALL dbcsr_tas_setup_test_matrix(At, mp_comm_At, mp_comm, k, m, bsize_k, bsize_m, [3, 8], "A^t", sparsity) CALL dbcsr_tas_setup_test_matrix(B, mp_comm_B, mp_comm, n, m, bsize_n, bsize_m, [3, 2], "B", sparsity) CALL dbcsr_tas_setup_test_matrix(Bt, mp_comm_Bt, mp_comm, m, n, bsize_m, bsize_n, [1, 3], "B^t", sparsity) CALL dbcsr_tas_setup_test_matrix(C, mp_comm_C, mp_comm, k, n, bsize_k, bsize_n, [5, 7], "C", sparsity) CALL dbcsr_tas_setup_test_matrix(Ct, mp_comm_Ct, mp_comm, n, k, bsize_n, bsize_k, [1, 1], "C^t", sparsity) CALL dbcsr_tas_create(A, A_out) CALL dbcsr_tas_create(At, At_out) CALL dbcsr_tas_create(B, B_out) CALL dbcsr_tas_create(Bt, Bt_out) CALL dbcsr_tas_create(C, C_out) CALL dbcsr_tas_create(Ct, Ct_out) IF (mynode == 0) WRITE (io_unit, '(A)') "DBCSR TALL-AND-SKINNY MATRICES" IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(A%matrix%name), dbcsr_tas_nblkrows_total(A), 'X', dbcsr_tas_nblkcols_total(A) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(A), io_unit, name="A") IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(At%matrix%name), dbcsr_tas_nblkrows_total(At), 'X', dbcsr_tas_nblkcols_total(At) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(At), io_unit, name="At") IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(B%matrix%name), dbcsr_tas_nblkrows_total(B), 'X', dbcsr_tas_nblkcols_total(B) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(B), io_unit, name="B") IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(Bt%matrix%name), dbcsr_tas_nblkrows_total(Bt), 'X', dbcsr_tas_nblkcols_total(Bt) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(Bt), io_unit, name="Bt") IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(C%matrix%name), dbcsr_tas_nblkrows_total(C), 'X', dbcsr_tas_nblkcols_total(C) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(C), io_unit, name="C") IF (mynode == 0) WRITE (io_unit, '(1X, A, 1X, A, I10, 1X, A, 1X, I10)') "Split info for matrix", & TRIM(Ct%matrix%name), dbcsr_tas_nblkrows_total(Ct), 'X', dbcsr_tas_nblkcols_total(Ct) CALL dbcsr_tas_write_split_info(dbcsr_tas_info(Ct), io_unit, name="Ct") CALL dbcsr_tas_test_mm('N', 'N', 'N', B, A, Ct_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'N', Bt, A, Ct_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'N', B, At, Ct_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'N', Bt, At, Ct_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'N', 'T', B, A, C_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'T', Bt, A, C_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'T', B, At, C_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'T', Bt, At, C_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'N', 'N', A, C, Bt_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'N', At, C, Bt_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'N', A, Ct, Bt_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'N', At, Ct, Bt_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'N', 'T', A, C, B_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'T', At, C, B_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'T', A, Ct, B_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'T', At, Ct, B_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'N', 'N', C, B, At_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'N', Ct, B, At_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'N', C, Bt, At_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'N', Ct, Bt, At_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'N', 'T', C, B, A_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'N', 'T', Ct, B, A_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('N', 'T', 'T', C, Bt, A_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_test_mm('T', 'T', 'T', Ct, Bt, A_out, unit_nr=io_unit, filter_eps=filter_eps) CALL dbcsr_tas_destroy(A) CALL dbcsr_tas_destroy(At) CALL dbcsr_tas_destroy(B) CALL dbcsr_tas_destroy(Bt) CALL dbcsr_tas_destroy(C) CALL dbcsr_tas_destroy(Ct) CALL dbcsr_tas_destroy(A_out) CALL dbcsr_tas_destroy(At_out) CALL dbcsr_tas_destroy(B_out) CALL dbcsr_tas_destroy(Bt_out) CALL dbcsr_tas_destroy(C_out) CALL dbcsr_tas_destroy(Ct_out) CALL mp_comm_free(mp_comm_A) CALL mp_comm_free(mp_comm_At) CALL mp_comm_free(mp_comm_B) CALL mp_comm_free(mp_comm_Bt) CALL mp_comm_free(mp_comm_C) CALL mp_comm_free(mp_comm_Ct) call dbcsr_print_statistics(.true.) CALL dbcsr_finalize_lib() CALL mp_world_finalize() END PROGRAM dbcsr-2.8.0/tests/dbcsr_tensor_test.cpp000066400000000000000000000401341472627742600202350ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include #include #include #include #include #include #include #include #include #include #include #include //-------------------------------------------------------------------------------------------------! // Testing the tensor contraction (13|2)x(54|21)=(3|45) // and several other functions, to make sure there are not any segmentation faults //-------------------------------------------------------------------------------------------------! std::random_device rd; std::mt19937 gen(rd()); std::uniform_real_distribution<> dis(-1.0, 1.0); template T get_rand_real() { return dis(gen); } std::vector random_dist(int dist_size, int nbins) { std::vector dist(dist_size); for (int i = 0; i < dist_size; i++) dist[i] = i % nbins; return dist; } template void printvec(T& v) { for (auto i : v) { std::cout << i << " "; } std::cout << '\n' << std::endl; } template void fill_random(void* tensor, std::vector> nzblocks, std::function& rand_func) { int myrank, mpi_size; int dim = nzblocks.size(); MPI_Comm_rank(MPI_COMM_WORLD, &myrank); MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); if (myrank == 0) std::cout << "Filling Tensor..." << std::endl; if (myrank == 0) std::cout << "Dimension: " << dim << std::endl; int nblocks = nzblocks[0].size(); std::vector> mynzblocks(dim); std::vector idx(dim); for (int i = 0; i != nblocks; ++i) { // make index out of nzblocks for (int j = 0; j != dim; ++j) idx[j] = nzblocks[j][i]; int proc = -1; c_dbcsr_t_get_stored_coordinates(tensor, idx.data(), &proc); if (proc == myrank) { for (int j = 0; j != dim; ++j) mynzblocks[j].push_back(idx[j]); } } std::vector dataptr(4, nullptr); for (int i = 0; i != dim; ++i) { dataptr[i] = mynzblocks[i].size() == 0 ? nullptr : &mynzblocks[i][0]; } if (myrank == 0) std::cout << "Reserving blocks..." << std::endl; if (mynzblocks[0].size() != 0) c_dbcsr_t_reserve_blocks_index(tensor, mynzblocks[0].size(), dataptr[0], dataptr[1], dataptr[2], dataptr[3]); auto fill_rand = [&](std::vector& blk) { for (T& e : blk) { e = rand_func(); //std::cout << e << std::endl; } }; void* iter = nullptr; c_dbcsr_t_iterator_start(&iter, tensor); std::vector loc_idx(dim); std::vector blk_sizes(dim); std::vector block(1); int blk = 0; int blk_proc = 0; while (c_dbcsr_t_iterator_blocks_left(iter)) { c_dbcsr_t_iterator_next_block(iter, loc_idx.data(), &blk, &blk_proc, blk_sizes.data(), nullptr); int tot = 1; for (int i = 0; i != dim; ++i) { tot *= blk_sizes[i]; } block.resize(tot); fill_rand(block); c_dbcsr_t_put_block(tensor, loc_idx.data(), blk_sizes.data(), block.data(), nullptr, nullptr); } c_dbcsr_t_iterator_stop(&iter); c_dbcsr_t_finalize(tensor); } int main(int argc, char* argv[]) { MPI_Init(&argc, &argv); int mpi_size, mpi_rank; MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); MPI_Comm_rank(MPI_COMM_WORLD, &mpi_rank); c_dbcsr_init_lib(MPI_COMM_WORLD, nullptr); void* pgrid_3d = nullptr; void* pgrid_4d = nullptr; std::vector dims4(4); std::vector dims3(3); MPI_Fint fcomm = MPI_Comm_c2f(MPI_COMM_WORLD); c_dbcsr_t_pgrid_create(&fcomm, dims3.data(), dims3.size(), &pgrid_3d, nullptr); c_dbcsr_t_pgrid_create(&fcomm, dims4.data(), dims4.size(), &pgrid_4d, nullptr); if (mpi_rank == 0) { std::cout << "pgrid3-dimensions:" << std::endl; printvec(dims3); std::cout << "pgrid4-dimensions:" << std::endl; printvec(dims4); } // block sizes std::vector blk1, blk2, blk3, blk4, blk5; // blk indices of non-zero blocks std::vector nz11, nz12, nz13, nz21, nz22, nz24, nz25, nz33, nz34, nz35; blk1 = {3, 9, 12, 1}; blk2 = {4, 2, 3, 1, 9, 2, 32, 10, 5, 8, 7}; blk3 = {7, 3, 8, 7, 9, 5, 10, 23, 2}; blk4 = {8, 1, 4, 13, 6}; blk5 = {4, 2, 22}; nz11 = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3}; nz12 = {2, 4, 4, 4, 5, 5, 6, 7, 9, 10, 10, 0, 0, 3, 6, 6, 8, 9, 1, 1, 4, 5, 7, 7, 8, 10, 10, 1, 3, 4, 4, 7}; nz13 = {6, 2, 4, 8, 5, 7, 1, 7, 2, 1, 2, 0, 3, 5, 1, 6, 4, 7, 2, 6, 0, 3, 2, 6, 7, 4, 7, 8, 5, 0, 1, 6}; nz21 = {0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3}; nz22 = {0, 2, 3, 5, 9, 1, 1, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 10, 0, 2, 2, 3, 4, 5, 7, 8, 10, 10, 0, 2, 3, 5, 9, 10}; nz24 = {2, 4, 1, 2, 1, 2, 4, 0, 0, 3, 1, 2, 3, 0, 3, 2, 3, 3, 1, 0, 2, 0, 0, 2, 3, 2, 3, 1, 1, 2, 0, 0, 2, 1, 4, 4}; nz25 = {0, 2, 1, 0, 0, 1, 2, 0, 2, 0, 1, 2, 1, 0, 2, 1, 2, 1, 0, 1, 2, 0, 1, 2, 1, 1, 1, 2, 0, 1, 0, 2, 1, 0, 2, 1}; nz33 = {1, 3, 4, 4, 4, 5, 5, 7}; nz34 = {2, 1, 0, 0, 2, 1, 3, 4}; nz35 = {2, 1, 0, 1, 2, 1, 0, 0}; // (13|2)x(54|21)=(3|45) // distribute blocks std::vector dist11 = random_dist(blk1.size(), dims3[0]); std::vector dist12 = random_dist(blk2.size(), dims3[1]); std::vector dist13 = random_dist(blk3.size(), dims3[2]); std::vector dist21 = random_dist(blk1.size(), dims4[0]); std::vector dist22 = random_dist(blk2.size(), dims4[1]); std::vector dist23 = random_dist(blk4.size(), dims4[2]); std::vector dist24 = random_dist(blk5.size(), dims4[3]); std::vector dist31 = random_dist(blk3.size(), dims3[0]); std::vector dist32 = random_dist(blk4.size(), dims3[1]); std::vector dist33 = random_dist(blk5.size(), dims3[2]); if (mpi_rank == 0) { std::cout << "dist11:" << std::endl; printvec(dist11); std::cout << "dist12:" << std::endl; printvec(dist12); std::cout << "dist13:" << std::endl; printvec(dist13); std::cout << "dist21:" << std::endl; printvec(dist21); std::cout << "dist22:" << std::endl; printvec(dist22); std::cout << "dist23:" << std::endl; printvec(dist23); std::cout << "dist24:" << std::endl; printvec(dist24); std::cout << "dist31:" << std::endl; printvec(dist31); std::cout << "dist32:" << std::endl; printvec(dist32); std::cout << "dist33:" << std::endl; printvec(dist33); } void* dist1 = nullptr; void* dist2 = nullptr; void* dist3 = nullptr; // (13|2)x(54|21)=(3|45) std::vector map11, map12, map21, map22, map31, map32; map11 = {0, 2}; map12 = {1}; map21 = {3, 2}; map22 = {1, 0}; map31 = {0}; map32 = {1, 2}; if (mpi_rank == 0) std::cout << "Creating dist objects..." << '\n' << std::endl; // create distribution objects c_dbcsr_t_distribution_new( &dist1, pgrid_3d, dist11.data(), dist11.size(), dist12.data(), dist12.size(), dist13.data(), dist13.size(), nullptr, 0); c_dbcsr_t_distribution_new(&dist2, pgrid_4d, dist21.data(), dist21.size(), dist22.data(), dist22.size(), dist23.data(), dist23.size(), dist24.data(), dist24.size()); c_dbcsr_t_distribution_new( &dist3, pgrid_3d, dist31.data(), dist31.size(), dist32.data(), dist32.size(), dist33.data(), dist33.size(), nullptr, 0); // create tensors // (13|2)x(54|21)=(3|45) void* tensor1 = nullptr; void* tensor2 = nullptr; void* tensor3 = nullptr; if (mpi_rank == 0) std::cout << "Creating tensors..." << std::endl; c_dbcsr_t_create_new(&tensor1, "(13|2)", dist1, map11.data(), map11.size(), map12.data(), map12.size(), nullptr, blk1.data(), blk1.size(), blk2.data(), blk2.size(), blk3.data(), blk3.size(), nullptr, 0); c_dbcsr_t_create_new(&tensor2, "(54|21)", dist2, map21.data(), map21.size(), map22.data(), map22.size(), nullptr, blk1.data(), blk1.size(), blk2.data(), blk2.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size()); c_dbcsr_t_create_new(&tensor3, "(3|45)", dist3, map31.data(), map31.size(), map32.data(), map32.size(), nullptr, blk3.data(), blk3.size(), blk4.data(), blk4.size(), blk5.data(), blk5.size(), nullptr, 0); // fill the tensors std::function drand = get_rand_real; if (mpi_rank == 0) std::cout << "Tensor 1" << '\n' << std::endl; fill_random(tensor1, {nz11, nz12, nz13}, drand); if (mpi_rank == 0) std::cout << "Tensor 2" << '\n' << std::endl; fill_random(tensor2, {nz21, nz22, nz24, nz25}, drand); if (mpi_rank == 0) std::cout << "Tensor 3" << '\n' << std::endl; fill_random(tensor3, {nz33, nz34, nz35}, drand); // contracting // (13|2)x(54|21)=(3|45) if (mpi_rank == 0) std::cout << "Contracting..." << std::endl; // cn : indices to be contracted // noncn : indices not to be contracted // mapn : how nonc indices map to tensor 3 std::vector c1, nonc1, c2, nonc2, map1, map2; c1 = {0, 1}; nonc1 = {2}; c2 = {0, 1}; nonc2 = {2, 3}; map1 = {0}; map2 = {1, 2}; int unit_nr = -1; if (mpi_rank == 0) unit_nr = 6; bool log_verbose = true; // tensor_3(map_1, map_2) := 0.2 * tensor_1(notcontract_1, contract_1) // * tensor_2(contract_2, notcontract_2) // + 0.8 * tensor_3(map_1, map_2) c_dbcsr_t_contract_r_dp(0.2, tensor1, tensor2, 0.8, tensor3, c1.data(), c1.size(), nonc1.data(), nonc1.size(), c2.data(), c2.size(), nonc2.data(), nonc2.size(), map1.data(), map1.size(), map2.data(), map2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, &unit_nr, &log_verbose); // ==================================================== // ====== TESTING OTHER FUNCTIONS ============= // ==================================================== // ======== GET_INFO =========== std::vector cnblkstot(3), nfulltot(3), cnblksloc(3), nfullloc(3), pdims(3), ploc(3); char* name = nullptr; int data_type = 0; std::vector nblksloc(3); std::vector nblkstot(3); for (int i = 0; i != 3; ++i) { nblksloc[i] = c_dbcsr_t_nblks_local(tensor1, i); nblkstot[i] = c_dbcsr_t_nblks_total(tensor1, i); } std::vector> c_blks_local(3); std::vector> c_proc_dist(3); std::vector> c_blk_size(3); std::vector> c_blk_offset(3); for (int i = 0; i != 3; ++i) { c_blks_local[i].resize(nblksloc[i]); c_proc_dist[i].resize(nblkstot[i]); c_blk_size[i].resize(nblkstot[i]); c_blk_offset[i].resize(nblkstot[i]); } c_dbcsr_t_get_info(tensor1, 3, cnblkstot.data(), nfulltot.data(), cnblksloc.data(), nfullloc.data(), pdims.data(), ploc.data(), nblksloc[0], nblksloc[1], nblksloc[2], 0, nblkstot[0], nblkstot[1], nblkstot[2], 0, c_blks_local[0].data(), c_blks_local[1].data(), c_blks_local[2].data(), nullptr, c_proc_dist[0].data(), c_proc_dist[1].data(), c_proc_dist[2].data(), nullptr, c_blk_size[0].data(), c_blk_size[1].data(), c_blk_size[2].data(), nullptr, c_blk_offset[0].data(), c_blk_offset[1].data(), c_blk_offset[2].data(), nullptr, nullptr, &name, &data_type); std::string tname(name); if (mpi_rank == 0) { std::cout << "Testing get_info for Tensor 1..." << std::endl; std::cout << "Name: " << tname << std::endl; std::cout << "Data_type: " << data_type << std::endl; } for (int rank = 0; rank != mpi_size; ++rank) { if (rank == mpi_rank) { std::cout << "======= Process: " << rank << " ========" << std::endl; std::cout << "Total number of blocks:" << std::endl; printvec(cnblkstot); std::cout << "Total number of elements:" << std::endl; printvec(nfulltot); std::cout << "Total number of local blocks:" << std::endl; printvec(cnblksloc); std::cout << "Total number of local elements:" << std::endl; printvec(nfullloc); std::cout << "Pgrid dimensions:" << std::endl; printvec(pdims); std::cout << "Process coordinates:" << std::endl; printvec(ploc); std::cout << "blks_local:" << std::endl; for (int i = 0; i != 3; ++i) { printvec(c_blks_local[i]); } std::cout << "proc_dist:" << std::endl; for (int i = 0; i != 3; ++i) { printvec(c_proc_dist[i]); } std::cout << "blk_size:" << std::endl; for (int i = 0; i != 3; ++i) { printvec(c_blk_size[i]); } std::cout << "blk_offset:" << std::endl; for (int i = 0; i != 3; ++i) { printvec(c_blk_offset[i]); } } MPI_Barrier(MPI_COMM_WORLD); } // ================ GET_MAPPING_INFO ====================== int ndim_nd = 0, ndim1_2d = 0, ndim2_2d = 0; std::vector dims_2d_i8(2); std::vector dims_2d(2); int nd_size = 3; int nd_row_size = c_dbcsr_t_ndims_matrix_row(tensor1); int nd_col_size = c_dbcsr_t_ndims_matrix_column(tensor1); std::vector dims_nd(nd_size), dims1_2d(nd_row_size), dims2_2d(nd_col_size), map1_2d(nd_row_size), map2_2d(nd_col_size), map_nd(nd_size); int base; bool col_major; c_dbcsr_t_get_mapping_info(tensor1, 3, nd_row_size, nd_col_size, &ndim_nd, &ndim1_2d, &ndim2_2d, dims_2d_i8.data(), dims_2d.data(), dims_nd.data(), dims1_2d.data(), dims2_2d.data(), map1_2d.data(), map2_2d.data(), map_nd.data(), &base, &col_major); if (mpi_rank == 0) { std::cout << "Testing get_mapping_info for Tensor 1..." << std::endl; std::cout << "ndim_nd = " << ndim_nd << std::endl; std::cout << "ndim1_2d = " << ndim1_2d << std::endl; std::cout << "ndim2_2d = " << ndim2_2d << std::endl; std::cout << "dims_2d_i8: "; printvec(dims_2d_i8); std::cout << "dims_2d: "; printvec(dims_2d); std::cout << "dims_nd: " << std::endl; printvec(dims_nd); std::cout << "dims1_2d: " << std::endl; printvec(dims1_2d); std::cout << "dims2_2d: " << std::endl; printvec(dims2_2d); std::cout << "map1_2d: " << std::endl; printvec(map1_2d); std::cout << "map2_2d: " << std::endl; printvec(map2_2d); std::cout << "map_nd: " << std::endl; printvec(map_nd); std::cout << "Base: " << base << std::endl; std::cout << "col_major " << col_major << std::endl; } // ======== TESTING contract_index ================ long long int rsize = c_dbcsr_t_max_nblks_local(tensor3); std::vector result_index(rsize * 3); int nblks_loc = 0; if (mpi_rank == 0) std::cout << "\n" << "Testing c_dbcsr_t_contract_index...\n" << std::endl; c_dbcsr_t_contract_index_r_dp(0.2, tensor1, tensor2, 0.8, tensor3, c1.data(), c1.size(), nonc1.data(), nonc1.size(), c2.data(), c2.size(), nonc2.data(), nonc2.size(), map1.data(), map1.size(), map2.data(), map2.size(), nullptr, nullptr, nullptr, nullptr, &nblks_loc, result_index.data(), rsize, 3); for (int ip = 0; ip != mpi_size; ++ip) { if (ip == mpi_rank) { std::cout << "Result Indices on Rank " << ip << std::endl; for (int i = 0; i != nblks_loc; ++i) { for (int n = 0; n != 3; ++n) { std::cout << result_index[i + n * rsize] << " "; } std::cout << std::endl; } } MPI_Barrier(MPI_COMM_WORLD); } c_dbcsr_t_destroy(&tensor1); c_dbcsr_t_destroy(&tensor2); c_dbcsr_t_destroy(&tensor3); c_dbcsr_t_distribution_destroy(&dist1); c_dbcsr_t_distribution_destroy(&dist2); c_dbcsr_t_distribution_destroy(&dist3); c_dbcsr_t_pgrid_destroy(&pgrid_3d, nullptr); c_dbcsr_t_pgrid_destroy(&pgrid_4d, nullptr); c_free_string(&name); c_dbcsr_finalize_lib(); MPI_Finalize(); return 0; } dbcsr-2.8.0/tests/dbcsr_tensor_unittest.F000066400000000000000000001134571472627742600205510ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_tensor_unittest !! DBCSR tensor unit test USE dbcsr_api, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_type_real_8, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_tensor_test, ONLY: dbcsr_t_contract_test, & dbcsr_t_setup_test_tensor, & dbcsr_t_test_formats, & dbcsr_t_reset_randmat_seed USE dbcsr_tensor_types, ONLY: & dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_distribution_destroy, dbcsr_t_distribution_new, & dbcsr_t_distribution_type, dbcsr_t_nd_mp_comm, dbcsr_t_type, dbcsr_t_pgrid_type, & dbcsr_t_pgrid_create, dbcsr_t_get_info, dbcsr_t_pgrid_destroy, ndims_tensor, dbcsr_t_default_distvec USE dbcsr_data_methods, ONLY: dbcsr_scalar USE dbcsr_kinds, ONLY: real_8 #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER :: numnodes, mynode, io_unit INTEGER :: ndims, nblks_alloc, nblks_1, nblks_2, nblks_3, nblks_4, nblks_5, & nblks_alloc_1, nblks_alloc_2, nblks_alloc_3, nblks_alloc_4, nblks_alloc_5 INTEGER, DIMENSION(:), ALLOCATABLE :: size_1, size_2, size_3, size_4, size_5, dist1_1, dist1_2, dist1_3, & dist2_1, dist2_2, dist3_1, dist3_2, dist3_3, dist4_1, dist4_2, & dist4_3, dist4_4, dist5_1, dist5_2, dist5_3 INTEGER, DIMENSION(:), ALLOCATABLE :: blk_ind_1, blk_ind_2, blk_ind_3, blk_ind_4, blk_ind_1_1, blk_ind_2_1, & blk_ind_3_1, blk_ind_3_2, blk_ind_4_2, blk_ind_1_3, blk_ind_2_3, & blk_ind_4_3, blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4, & blk_ind_3_5, blk_ind_4_5, blk_ind_5_5 INTEGER, DIMENSION(:), ALLOCATABLE :: map11, map31, map12, map32, map21, map22 LOGICAL, PARAMETER :: verbose = .FALSE. TYPE(dbcsr_t_distribution_type) :: dist1, dist2, dist3 TYPE(dbcsr_t_type) :: tensor_A, tensor_B, tensor_C LOGICAL, PARAMETER :: test_format = .TRUE. LOGICAL, PARAMETER :: test_contraction = .TRUE. INTEGER, DIMENSION(4) :: pdims_4d INTEGER, DIMENSION(3) :: pdims_3d INTEGER, DIMENSION(2) :: pdims_2d TYPE(dbcsr_t_pgrid_type) :: pgrid_2d, pgrid_3d, pgrid_4d INTEGER, DIMENSION(:), ALLOCATABLE :: bounds_t INTEGER, DIMENSION(:, :), ALLOCATABLE :: bounds, bounds_1, bounds_2 TYPE(mp_comm_type) :: mp_comm CALL mp_world_init(mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) ! set standard output parameters io_unit = -1 IF (mynode .EQ. 0) io_unit = default_output_unit ! initialize libdbcsr CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) CALL dbcsr_t_reset_randmat_seed() ! Process grid IF (test_format) THEN !--------------------------------------------------------------------------------------------------! ! Test 1: Testing matrix representations of tensor rank 2 ! !--------------------------------------------------------------------------------------------------! ndims = 2 ! Number of blocks in each dimension nblks_1 = 14 nblks_2 = 21 ! Block sizes in each dimension ALLOCATE (size_1(nblks_1), size_2(nblks_2)) size_1(:) = [3, 5, 1, 23, 2, 3, 1, 6, 3, 8, 2, 3, 5, 1] size_2(:) = [4, 2, 5, 3, 1, 5, 13, 5, 2, 4, 5, 6, 7, 2, 3, 1, 2, 6, 9, 12, 21] ! Number of non-zero blocks nblks_alloc = 12 ALLOCATE (blk_ind_1(nblks_alloc), blk_ind_2(nblks_alloc)) ! Indices of non-zero blocks (s.t. index of ith block is [blk_ind_1(i), blk_ind_2(i), ...]) blk_ind_1(:) = [1, 1, 1, 2, 4, 4, 7, 10, 10, 10, 10, 13] !& blk_ind_2(:) = [1, 3, 11, 15, 4, 17, 21, 6, 9, 13, 19, 7] !& ! Test tensor formats CALL dbcsr_t_test_formats(ndims, mp_comm, io_unit, verbose, & blk_size_1=size_1, blk_size_2=size_2, & blk_ind_1=blk_ind_1, blk_ind_2=blk_ind_2) DEALLOCATE (size_1, size_2) DEALLOCATE (blk_ind_1, blk_ind_2) !--------------------------------------------------------------------------------------------------! ! Test 2: Testing matrix representations of tensor rank 3 ! !--------------------------------------------------------------------------------------------------! ndims = 3 ! Number of blocks in each dimension nblks_1 = 4 nblks_2 = 6 nblks_3 = 3 ! Block sizes in each dimension ALLOCATE (size_1(nblks_1), size_2(nblks_2), size_3(nblks_3)) size_1(:) = [3, 1, 5, 2] size_2(:) = [1, 2, 5, 3, 2, 4] size_3(:) = [4, 2, 10] ! Number of non-zero blocks nblks_alloc = 6 ALLOCATE (blk_ind_1(nblks_alloc), blk_ind_2(nblks_alloc), blk_ind_3(nblks_alloc)) ! Indices of non-zero blocks (s.t. index of ith block is [blk_ind_1(i), blk_ind_2(i), ...]) blk_ind_1(:) = [1, 1, 1, 2, 2, 2] !& blk_ind_2(:) = [2, 2, 4, 1, 1, 2] !& blk_ind_3(:) = [1, 3, 3, 2, 3, 2] !& ! Test tensor formats CALL dbcsr_t_test_formats(ndims, mp_comm, io_unit, verbose, & blk_size_1=size_1, blk_size_2=size_2, blk_size_3=size_3, & blk_ind_1=blk_ind_1, blk_ind_2=blk_ind_2, blk_ind_3=blk_ind_3) DEALLOCATE (size_1, size_2, size_3) DEALLOCATE (blk_ind_1, blk_ind_2, blk_ind_3) !--------------------------------------------------------------------------------------------------! ! Test 3: Testing matrix representations of tensor rank 4 ! !--------------------------------------------------------------------------------------------------! ndims = 4 ! Number of blocks in each dimension nblks_1 = 2 nblks_2 = 13 nblks_3 = 7 nblks_4 = 3 ! Block sizes in each dimension ALLOCATE (size_1(nblks_1), size_2(nblks_2), size_3(nblks_3), size_4(nblks_4)) size_1(:) = [5, 9] size_2(:) = [6, 2, 5, 12, 3, 1, 7, 2, 5, 17, 9, 3, 4] size_3(:) = [2, 7, 3, 8, 5, 15, 1] size_4(:) = [12, 5, 3] ! Number of non-zero blocks nblks_alloc = 19 ALLOCATE (blk_ind_1(nblks_alloc), blk_ind_2(nblks_alloc), blk_ind_3(nblks_alloc), blk_ind_4(nblks_alloc)) ! Indices of non-zero blocks (s.t. index of ith block is [blk_ind_1(i), blk_ind_2(i), ...]) blk_ind_1(:) = [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2] !& blk_ind_2(:) = [2, 2, 3, 4, 7, 7, 10, 11, 11, 12, 12, 1, 1, 3, 5, 6, 6, 9, 12] !& blk_ind_3(:) = [1, 4, 6, 3, 1, 4, 2, 5, 7, 3, 3, 1, 4, 7, 6, 4, 5, 2, 3] !& blk_ind_4(:) = [3, 2, 3, 1, 1, 2, 1, 3, 2, 2, 3, 1, 3, 2, 1, 1, 3, 2, 2] !& ! Test tensor formats CALL dbcsr_t_test_formats(ndims, mp_comm, io_unit, verbose, & blk_size_1=size_1, blk_size_2=size_2, blk_size_3=size_3, blk_size_4=size_4, & blk_ind_1=blk_ind_1, blk_ind_2=blk_ind_2, blk_ind_3=blk_ind_3, blk_ind_4=blk_ind_4) DEALLOCATE (size_1, size_2, size_3, size_4) DEALLOCATE (blk_ind_1, blk_ind_2, blk_ind_3, blk_ind_4) END IF IF (test_contraction) THEN !--------------------------------------------------------------------------------------------------! ! Preparations for tensor contraction tests ! !--------------------------------------------------------------------------------------------------! nblks_1 = 4 nblks_2 = 11 nblks_3 = 9 nblks_4 = 5 nblks_5 = 3 ! Block sizes in each dimension ALLOCATE (size_1(nblks_1), size_2(nblks_2), size_3(nblks_3), size_4(nblks_4), size_5(nblks_5)) size_1(:) = [3, 9, 12, 1] size_2(:) = [4, 2, 3, 1, 9, 2, 32, 10, 5, 8, 7] size_3(:) = [7, 3, 8, 7, 9, 5, 10, 23, 2] size_4(:) = [8, 1, 4, 13, 6] size_5(:) = [4, 2, 22] nblks_alloc_1 = 32 ALLOCATE (blk_ind_1_1(nblks_alloc_1), blk_ind_2_1(nblks_alloc_1), blk_ind_3_1(nblks_alloc_1)) blk_ind_1_1(:) = [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & !& 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, & !& 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, & !& 4, 4] !& blk_ind_2_1(:) = [ 3, 5, 5, 5, 6, 6, 7, 8, 10, 11, & !& 11, 1, 1, 4, 7, 7, 9, 10 , 2, 2, & !& 5, 6, 8, 8, 9, 11, 11, 2 , 4, 5, & !& 5, 8] !& blk_ind_3_1(:) = [7, 3, 5, 9, 6, 8, 2, 8, 3, 2, & !& 3, 1, 4, 6, 2, 7, 5, 8, 3, 7, & !& 1, 4, 3, 7, 8, 5, 8, 9, 6, 1, & !& 2, 7] !& nblks_alloc_2 = 12 ALLOCATE (blk_ind_3_2(nblks_alloc_2), blk_ind_4_2(nblks_alloc_2)) blk_ind_3_2(:) = [1, 1, 2, 2, 2, 4, 4, 5, 5, 6, & !& 8, 8] !& blk_ind_4_2(:) = [2, 3, 2, 4, 5, 3, 5, 1, 3, 3, & !& 1, 4] !& nblks_alloc_3 = 5 ALLOCATE (blk_ind_1_3(nblks_alloc_3), blk_ind_2_3(nblks_alloc_3), blk_ind_4_3(nblks_alloc_3)) blk_ind_1_3(:) = [1, 1, 2, 4, 4] blk_ind_2_3(:) = [2, 6, 6, 7, 9] blk_ind_4_3(:) = [1, 3, 4, 4, 5] nblks_alloc_4 = 36 ALLOCATE (blk_ind_1_4(nblks_alloc_4)) ALLOCATE (blk_ind_2_4(nblks_alloc_4)) ALLOCATE (blk_ind_4_4(nblks_alloc_4)) ALLOCATE (blk_ind_5_4(nblks_alloc_4)) blk_ind_1_4(:) = [ 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & !& 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & !& 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & !& 4, 4, 4, 4, 4, 4] !& blk_ind_2_4(:) = [ 1, 3, 4, 6, 10, 2, 2, 4, 5, 5, & !& 6, 6, 6, 7, 7, 9, 9, 9, 10, 11, & !& 1, 3, 3, 4, 5, 6, 8, 9, 11, 11, & !& 1, 3, 4, 6, 10, 11] !& blk_ind_4_4(:) = [ 3, 5, 2, 3, 2, 3, 5, 1, 1, 4, & !& 2, 3, 4, 1, 4, 3, 4, 4, 2, 1, & !& 3, 1, 1, 3, 4, 3, 4, 2, 2, 3, & !& 1, 1, 3, 2, 5, 5] !& blk_ind_5_4(:) = [ 1, 3, 2, 1, 1, 2, 3, 1, 3, 1, & !& 2, 3, 2, 1, 3, 2, 3, 2, 1, 2, & !& 3, 1, 2, 3, 2, 2, 2, 3, 1, 2, & !& 1, 3, 2, 1, 3, 2] !& nblks_alloc_5 = 8 ALLOCATE (blk_ind_3_5(nblks_alloc_5), blk_ind_4_5(nblks_alloc_5), blk_ind_5_5(nblks_alloc_5)) blk_ind_3_5(:) = [2, 4, 5, 5, 5, 6, 6, 8] blk_ind_4_5(:) = [3, 2, 1, 1, 3, 2, 4, 5] blk_ind_5_5(:) = [3, 2, 1, 2, 3, 2, 1, 1] pdims_4d(:) = 0; pdims_3d(:) = 0; pdims_2d(:) = 0 CALL dbcsr_t_pgrid_create(mp_comm, pdims_4d, pgrid_4d) CALL dbcsr_t_pgrid_create(mp_comm, pdims_3d, pgrid_3d) CALL dbcsr_t_pgrid_create(mp_comm, pdims_2d, pgrid_2d) ALLOCATE (dist1_1(nblks_1)) CALL dbcsr_t_default_distvec(nblks_1, pdims_3d(1), size_1, dist1_1) ALLOCATE (dist1_2(nblks_2)) CALL dbcsr_t_default_distvec(nblks_2, pdims_3d(2), size_2, dist1_2) ALLOCATE (dist1_3(nblks_3)) CALL dbcsr_t_default_distvec(nblks_3, pdims_3d(3), size_3, dist1_3) ALLOCATE (dist2_1(nblks_3)) CALL dbcsr_t_default_distvec(nblks_3, pdims_2d(1), size_3, dist2_1) ALLOCATE (dist2_2(nblks_4)) CALL dbcsr_t_default_distvec(nblks_4, pdims_2d(2), size_4, dist2_2) ALLOCATE (dist3_1(nblks_1)) CALL dbcsr_t_default_distvec(nblks_1, pdims_3d(1), size_1, dist3_1) ALLOCATE (dist3_2(nblks_2)) CALL dbcsr_t_default_distvec(nblks_2, pdims_3d(2), size_2, dist3_2) ALLOCATE (dist3_3(nblks_4)) CALL dbcsr_t_default_distvec(nblks_4, pdims_3d(3), size_4, dist3_3) ALLOCATE (dist4_1(nblks_1)) CALL dbcsr_t_default_distvec(nblks_1, pdims_4d(1), size_1, dist4_1) ALLOCATE (dist4_2(nblks_2)) CALL dbcsr_t_default_distvec(nblks_2, pdims_4d(2), size_2, dist4_2) ALLOCATE (dist4_3(nblks_4)) CALL dbcsr_t_default_distvec(nblks_4, pdims_4d(3), size_4, dist4_3) ALLOCATE (dist4_4(nblks_5)) CALL dbcsr_t_default_distvec(nblks_5, pdims_4d(4), size_5, dist4_4) ALLOCATE (dist5_1(nblks_3)) CALL dbcsr_t_default_distvec(nblks_3, pdims_3d(1), size_3, dist5_1) ALLOCATE (dist5_2(nblks_4)) CALL dbcsr_t_default_distvec(nblks_4, pdims_3d(2), size_4, dist5_2) ALLOCATE (dist5_3(nblks_5)) CALL dbcsr_t_default_distvec(nblks_5, pdims_3d(3), size_5, dist5_3) !--------------------------------------------------------------------------------------------------! ! Test 4: Testing tensor contraction (12|3)x(3|4)=(12|4) ! !--------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(1), map22(1), map31(2), map32(1)) map11(:) = [1, 2] map12(:) = [3] map21(:) = [1] map22(:) = [2] map31(:) = [1, 2] map32(:) = [3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_2d, dist2_1, dist2_2) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist3_1, dist3_2, dist3_3) CALL dbcsr_t_create(tensor_A, "(12|3)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(3|4)", dist2, map21, map22, dbcsr_type_real_8, & size_3, size_4) CALL dbcsr_t_create(tensor_C, "(12|4)", dist3, map31, map32, dbcsr_type_real_8, & size_1, size_2, size_4) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_3_2, blk_ind_4_2) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_1_3, blk_ind_2_3, blk_ind_4_3) CALL dbcsr_t_contract_test(dbcsr_scalar(0.9_real_8), tensor_A, tensor_B, dbcsr_scalar(0.1_real_8), tensor_C, & [3], [2, 1], & [1], [2], & [2, 1], [3], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !--------------------------------------------------------------------------------------------------! ! Test 5: Testing tensor contraction (2|31)x(4|3)=(24|1) ! !--------------------------------------------------------------------------------------------------! ALLOCATE (map11(1), map12(2), map21(1), map22(1), map31(2), map32(1)) map11(:) = [2] map12(:) = [3, 1] map21(:) = [2] map22(:) = [1] map31(:) = [2, 3] map32(:) = [1] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_2d, dist2_1, dist2_2) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist3_1, dist3_2, dist3_3) CALL dbcsr_t_create(tensor_A, "(2|31)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(4|3)", dist2, map21, map22, dbcsr_type_real_8, & size_3, size_4) CALL dbcsr_t_create(tensor_C, "(24|1)", dist3, map31, map32, dbcsr_type_real_8, & size_1, size_2, size_4) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_3_2, blk_ind_4_2) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_1_3, blk_ind_2_3, blk_ind_4_3) CALL dbcsr_t_contract_test(dbcsr_scalar(0.9_real_8), tensor_A, tensor_B, dbcsr_scalar(0.1_real_8), tensor_C, & [3], [1, 2], & [1], [2], & [1, 2], [3], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 6: Testing tensor contraction (4|3)x(1|32)=(24|1) ! !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(1), map12(2), map21(1), map22(1), map31(2), map32(1)) map11(:) = [1] map12(:) = [3, 2] map21(:) = [2] map22(:) = [1] map31(:) = [2, 3] map32(:) = [1] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_2d, dist2_1, dist2_2) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist3_1, dist3_2, dist3_3) CALL dbcsr_t_create(tensor_A, "(1|32)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(4|3)", dist2, map21, map22, dbcsr_type_real_8, & size_3, size_4) CALL dbcsr_t_create(tensor_C, "(24|1)", dist3, map31, map32, dbcsr_type_real_8, & size_1, size_2, size_4) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_3_2, blk_ind_4_2) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_1_3, blk_ind_2_3, blk_ind_4_3) ALLOCATE (bounds_t(ndims_tensor(tensor_B))) CALL dbcsr_t_get_info(tensor_B, nfull_total=bounds_t) ALLOCATE (bounds(2, 1)) bounds(1, 1) = 1 bounds(2, 1) = bounds_t(1) - 21 CALL dbcsr_t_contract_test(dbcsr_scalar(0.9_real_8), tensor_B, tensor_A, dbcsr_scalar(0.1_real_8), tensor_C, & [1], [2], & [3], [1, 2], & [3], [1, 2], & io_unit, & bounds_1=bounds, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32, bounds_t, bounds) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 7: Testing tensor contraction (1|24)x(3|4)=(21|3) ! !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(1), map22(1), map31(1), map32(2)) map11(:) = [2, 1] map12(:) = [3] map21(:) = [1] map22(:) = [2] map31(:) = [1] map32(:) = [2, 3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_2d, dist2_1, dist2_2) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist3_1, dist3_2, dist3_3) CALL dbcsr_t_create(tensor_A, "(21|3)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(3|4)", dist2, map21, map22, dbcsr_type_real_8, & size_3, size_4) CALL dbcsr_t_create(tensor_C, "(1|24)", dist3, map31, map32, dbcsr_type_real_8, & size_1, size_2, size_4) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_3_2, blk_ind_4_2) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_1_3, blk_ind_2_3, blk_ind_4_3) ALLOCATE (bounds_t(ndims_tensor(tensor_C))) CALL dbcsr_t_get_info(tensor_C, nfull_total=bounds_t) ALLOCATE (bounds(2, 2)) bounds(1, 1) = 4 bounds(2, 1) = bounds_t(1) bounds(1, 2) = 13 bounds(2, 2) = bounds_t(2) - 10 DEALLOCATE (bounds_t) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_C, tensor_B, dbcsr_scalar(0.8_real_8), tensor_A, & [3], [1, 2], & [2], [1], & [1, 2], [3], & io_unit, & bounds_2=bounds, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32, bounds) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 8: Testing tensor contraction (12|3)x(12|45)=(3|45) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(2), map22(2), map31(1), map32(2)) map11(:) = [1, 2] map12(:) = [3] map21(:) = [1, 2] map22(:) = [3, 4] map31(:) = [1] map32(:) = [2, 3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(12|3)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(12|45)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(3|45)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) ALLOCATE (bounds_t(ndims_tensor(tensor_A))) CALL dbcsr_t_get_info(tensor_A, nfull_total=bounds_t) ALLOCATE (bounds_1(2, 2)) bounds_1(1, 1) = 7 bounds_1(2, 1) = bounds_t(2) - 17 bounds_1(1, 2) = 8 bounds_1(2, 2) = bounds_t(1) DEALLOCATE (bounds_t) ALLOCATE (bounds_t(ndims_tensor(tensor_B))) CALL dbcsr_t_get_info(tensor_B, nfull_total=bounds_t) ALLOCATE (bounds_2(2, 2)) bounds_2(1, 1) = 1 bounds_2(2, 1) = bounds_t(3) bounds_2(1, 2) = 1 bounds_2(2, 2) = bounds_t(4) - 18 DEALLOCATE (bounds_t) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_A, tensor_B, dbcsr_scalar(0.8_real_8), tensor_C, & [2, 1], [3], & [2, 1], [3, 4], & [1], [2, 3], & io_unit, & bounds_1=bounds_1, & bounds_3=bounds_2, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32, bounds_1, bounds_2) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 9: Testing tensor contraction (3|21)x(12|45)=(3|45) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(1), map12(2), map21(2), map22(2), map31(1), map32(2)) map11(:) = [3] map12(:) = [2, 1] map21(:) = [1, 2] map22(:) = [3, 4] map31(:) = [1] map32(:) = [2, 3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(3|21)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(12|45)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(3|45)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_A, tensor_B, dbcsr_scalar(0.8_real_8), tensor_C, & [2, 1], [3], & [2, 1], [3, 4], & [1], [2, 3], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 10: Testing tensor contraction (13|2)x(54|21)=(3|45) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(2), map22(2), map31(1), map32(2)) map11(:) = [1, 3] map12(:) = [2] map21(:) = [4, 3] map22(:) = [2, 1] map31(:) = [1] map32(:) = [2, 3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(13|2)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(54|21)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(3|45)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_A, tensor_B, dbcsr_scalar(0.8_real_8), tensor_C, & [1, 2], [3], & [1, 2], [3, 4], & [1], [2, 3], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 10: Testing tensor contraction (54|21)x(2|31)=(43|5) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(1), map12(2), map21(2), map22(2), map31(2), map32(1)) map11(:) = [2] map12(:) = [3, 1] map21(:) = [4, 3] map22(:) = [2, 1] map31(:) = [2, 1] map32(:) = [3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(2|31)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(54|21)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(43|5)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_B, tensor_A, dbcsr_scalar(0.8_real_8), tensor_C, & [2, 1], [4, 3], & [2, 1], [3], & [3, 2], [1], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 11: Testing tensor contraction (241|5)x(31|2)=(5|43) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(3), map22(1), map31(1), map32(2)) map11(:) = [3, 1] map12(:) = [2] map21(:) = [2, 3, 1] map22(:) = [4] map31(:) = [3] map32(:) = [2, 1] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(31|2)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(241|5)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(5|43)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) CALL dbcsr_t_contract_test(dbcsr_scalar(0.6_real_8), tensor_B, tensor_A, dbcsr_scalar(0.4_real_8), tensor_C, & [2, 1], [3, 4], & [2, 1], [3], & [2, 3], [1], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !-------------------------------------------------------------------------------------------------! ! Test 12: Testing tensor contraction (34|5)x(12|3)=(14|25) !-------------------------------------------------------------------------------------------------! ALLOCATE (map11(2), map12(1), map21(2), map22(2), map31(2), map32(1)) map11(:) = [1, 2] map12(:) = [3] map21(:) = [1, 3] map22(:) = [2, 4] map31(:) = [1, 2] map32(:) = [3] CALL dbcsr_t_distribution_new(dist1, pgrid_3d, dist1_1, dist1_2, dist1_3) CALL dbcsr_t_distribution_new(dist2, pgrid_4d, dist4_1, dist4_2, dist4_3, dist4_4) CALL dbcsr_t_distribution_new(dist3, pgrid_3d, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_create(tensor_A, "(12|3)", dist1, map11, map12, dbcsr_type_real_8, & size_1, size_2, size_3) CALL dbcsr_t_create(tensor_B, "(14|25)", dist2, map21, map22, dbcsr_type_real_8, & size_1, size_2, size_4, size_5) CALL dbcsr_t_create(tensor_C, "(34|5)", dist3, map31, map32, dbcsr_type_real_8, & size_3, size_4, size_5) CALL dbcsr_t_setup_test_tensor(tensor_A, mp_comm, .FALSE., blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) CALL dbcsr_t_setup_test_tensor(tensor_B, mp_comm, .FALSE., blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) CALL dbcsr_t_setup_test_tensor(tensor_C, mp_comm, .FALSE., blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) CALL dbcsr_t_contract_test(dbcsr_scalar(0.2_real_8), tensor_C, tensor_A, dbcsr_scalar(0.8_real_8), tensor_B, & [1], [2, 3], & [3], [1, 2], & [3, 4], [1, 2], & io_unit, & log_verbose=verbose, & write_int=.TRUE.) DEALLOCATE (map11, map12, map21, map22, map31, map32) CALL dbcsr_t_destroy(tensor_A) CALL dbcsr_t_destroy(tensor_B) CALL dbcsr_t_destroy(tensor_C) CALL dbcsr_t_distribution_destroy(dist1) CALL dbcsr_t_distribution_destroy(dist2) CALL dbcsr_t_distribution_destroy(dist3) !--------------------------------------------------------------------------------------------------! ! Cleanup for tensor contraction tests ! !--------------------------------------------------------------------------------------------------! DEALLOCATE (blk_ind_1_1, blk_ind_2_1, blk_ind_3_1) DEALLOCATE (blk_ind_3_2, blk_ind_4_2) DEALLOCATE (blk_ind_1_3, blk_ind_2_3, blk_ind_4_3) DEALLOCATE (blk_ind_1_4, blk_ind_2_4, blk_ind_4_4, blk_ind_5_4) DEALLOCATE (blk_ind_3_5, blk_ind_4_5, blk_ind_5_5) DEALLOCATE (size_1, size_2, size_3, size_4, size_5, dist1_1, dist1_2, dist1_3, & dist2_1, dist2_2, dist3_1, dist3_2, dist3_3, dist4_1, dist4_2, & dist4_3, dist4_4, dist5_1, dist5_2, dist5_3) CALL dbcsr_t_pgrid_destroy(pgrid_3d) CALL dbcsr_t_pgrid_destroy(pgrid_2d) CALL dbcsr_t_pgrid_destroy(pgrid_4d) END IF !--------------------------------------------------------------------------------------------------! ! End tests ! !--------------------------------------------------------------------------------------------------! call dbcsr_print_statistics(.true.) ! finalize libdbcsr CALL dbcsr_finalize_lib() ! finalize mpi CALL mp_world_finalize() END PROGRAM dbcsr-2.8.0/tests/dbcsr_test.cpp000066400000000000000000000261111472627742600166420ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------*/ /* Copyright (C) by the DBCSR developers group - All rights reserved */ /* This file is part of the DBCSR library. */ /* */ /* For information on the license, see the LICENSE file. */ /* For further information please visit https://dbcsr.cp2k.org */ /* SPDX-License-Identifier: GPL-2.0+ */ /*------------------------------------------------------------------------------------------------*/ #include #include #include #include #include #include #include #include #include // Random distribution by using round-robin assignment // of blocks to processors std::vector random_dist(int dist_size, int nbins) { std::vector dist(dist_size); for (int i = 0; i < dist_size; i++) dist[i] = i % nbins; return dist; } int main(int argc, char* argv[]) { MPI_Init(&argc, &argv); int mpi_size, mpi_rank; MPI_Comm_size(MPI_COMM_WORLD, &mpi_size); MPI_Comm_rank(MPI_COMM_WORLD, &mpi_rank); // Make 2D grid int dims[2] = {0}; MPI_Dims_create(mpi_size, 2, dims); int periods[2] = {1}; int reorder = 0; MPI_Comm group; MPI_Cart_create(MPI_COMM_WORLD, 2, dims, periods, reorder, &group); int coord[2]; MPI_Cart_coords(group, mpi_rank, 2, coord); for (int i = 0; i != mpi_size; ++i) { if (mpi_rank == i) { std::cout << "I'm processor " << mpi_rank << " over " << mpi_size << " proc" << ", (" << coord[0] << ", " << coord[1] << ") in the 2D grid" << std::endl; } MPI_Barrier(MPI_COMM_WORLD); } c_dbcsr_init_lib(MPI_COMM_WORLD, nullptr); // Total number of blocks int nrows_1 = 4; int ncols_1 = 5; int nrows_2 = 5; int ncols_2 = 4; // Block sizes std::vector row_blk_sizes_1 = {2, 3, 5, 2}; std::vector col_blk_sizes_1 = {3, 3, 4, 6, 2}; std::vector row_blk_sizes_2 = col_blk_sizes_1; std::vector col_blk_sizes_2 = {5, 2, 5, 3}; auto row_dist_1 = random_dist(nrows_1, dims[0]); auto col_dist_1 = random_dist(ncols_1, dims[1]); auto row_dist_2 = random_dist(nrows_2, dims[0]); auto col_dist_2 = random_dist(ncols_2, dims[1]); void* dist1 = nullptr; void* dist2 = nullptr; void* dist3 = nullptr; if (mpi_rank == 0) std::cout << "Creating distributions..." << std::endl; c_dbcsr_distribution_new(&dist1, group, row_dist_1.data(), row_dist_1.size(), col_dist_1.data(), col_dist_1.size()); c_dbcsr_distribution_new(&dist2, group, row_dist_2.data(), row_dist_2.size(), col_dist_2.data(), col_dist_2.size()); c_dbcsr_distribution_new(&dist3, group, row_dist_1.data(), row_dist_1.size(), col_dist_2.data(), col_dist_2.size()); // Fill all blocks, i.e. dense matrices auto fill_matrix = [&](void* matrix, std::vector& irblks, std::vector& icblks) { std::vector block; std::vector loc_irblks, loc_icblks; for (int i = 0; i != (int)irblks.size(); ++i) { int blk_proc = -1; int ix = irblks[i]; int jx = icblks[i]; c_dbcsr_get_stored_coordinates(matrix, ix, jx, &blk_proc); if (mpi_rank == blk_proc) { loc_irblks.push_back(ix); loc_icblks.push_back(jx); } } c_dbcsr_reserve_blocks(matrix, loc_irblks.data(), loc_icblks.data(), loc_irblks.size()); void* iter = nullptr; c_dbcsr_iterator_start(&iter, matrix, nullptr, nullptr, nullptr, nullptr, nullptr); while (c_dbcsr_iterator_blocks_left(iter)) { int i = -1; int j = -1; int nblk = -1; int rsize = -1; int csize = -1; int roff = -1; int coff = -1; bool tr = false; double* blk = nullptr; c_dbcsr_iterator_next_2d_block_d(iter, &i, &j, &blk, &tr, &nblk, &rsize, &csize, &roff, &coff); std::generate(blk, blk + rsize * csize, [&]() { return static_cast(std::rand()) / RAND_MAX; }); } c_dbcsr_iterator_stop(&iter); }; // create and fill matrix a void* matrix_a = nullptr; void* matrix_b = nullptr; void* matrix_c = nullptr; if (mpi_rank == 0) std::cout << "Creating matrices..." << std::endl; c_dbcsr_create_new(&matrix_a, "matrix a", dist1, dbcsr_type_no_symmetry, row_blk_sizes_1.data(), row_blk_sizes_1.size(), col_blk_sizes_1.data(), col_blk_sizes_1.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_create_new(&matrix_b, "matrix b", dist2, dbcsr_type_no_symmetry, row_blk_sizes_2.data(), row_blk_sizes_2.size(), col_blk_sizes_2.data(), col_blk_sizes_2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_create_new(&matrix_c, "matrix c", dist3, dbcsr_type_no_symmetry, row_blk_sizes_1.data(), row_blk_sizes_1.size(), col_blk_sizes_2.data(), col_blk_sizes_2.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); std::vector irblks_1 = {0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 3, 3, 3}; std::vector icblks_1 = {0, 1, 2, 4, 0, 2, 3, 1, 3, 4, 0, 1, 2}; std::vector irblks_2 = {0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4}; std::vector icblks_2 = {0, 2, 3, 0, 1, 2, 3, 0, 2, 3, 1, 2, 3, 0, 1, 2, 3}; std::vector irblks_3 = {0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 3, 3, 3, 3}; std::vector icblks_3 = {0, 1, 2, 3, 0, 2, 3, 1, 2, 3, 0, 1, 2, 3}; if (mpi_rank == 0) std::cout << "Filling matrices..." << std::endl; fill_matrix(matrix_a, irblks_1, icblks_1); c_dbcsr_finalize(matrix_a); fill_matrix(matrix_b, irblks_2, icblks_2); c_dbcsr_finalize(matrix_b); fill_matrix(matrix_c, irblks_3, icblks_3); c_dbcsr_finalize(matrix_c); if (mpi_rank == 0) std::cout << "Multiplying..." << std::endl; c_dbcsr_multiply_d('N', 'N', 1.0, matrix_a, matrix_b, 2.0, matrix_c, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); if (mpi_rank == 0) std::cout << "Testing get_info for matrix_c" << std::endl; int nblkrowstot(0), nblkcolstot(0), nfullrowstot(0), nfullcolstot(0), nblkrowsloc(0), nblkcolsloc(0), nfullrowsloc(0), nfullcolsloc(0), my_prow(0), my_pcol(0); //int *local_rows, *local_cols, *proc_row_dist, *proc_col_dist, // *row_blk_size, *col_blk_size, *row_blk_offset, *col_blk_offset; std::vector local_rows(c_dbcsr_nblkrows_local(matrix_a)); std::vector local_cols(c_dbcsr_nblkcols_local(matrix_a)); std::vector proc_row(c_dbcsr_nblkrows_total(matrix_a)); std::vector proc_col(c_dbcsr_nblkcols_total(matrix_a)); std::vector row_blk(c_dbcsr_nblkrows_total(matrix_a)); std::vector col_blk(c_dbcsr_nblkcols_total(matrix_a)); std::vector row_off(c_dbcsr_nblkrows_total(matrix_a)); std::vector col_off(c_dbcsr_nblkcols_total(matrix_a)); char* name; char matrix_type; int data_type; c_dbcsr_get_info(matrix_c, &nblkrowstot, &nblkcolstot, &nfullrowstot, &nfullcolstot, &nblkrowsloc, &nblkcolsloc, &nfullrowsloc, &nfullcolsloc, &my_prow, &my_pcol, local_rows.data(), local_cols.data(), proc_row.data(), proc_col.data(), row_blk.data(), col_blk.data(), nullptr, nullptr, nullptr, &name, &matrix_type, &data_type, nullptr); auto printv = [](std::vector& v) { for (auto x : v) std::cout << x << " "; std::cout << std::endl; }; #define print_var(name) std::cout << #name << ": " << name << std::endl; #define print_vec(name) \ std::cout << #name << ": " << std::endl; \ printv(name); if (mpi_rank == 0) { std::cout << "Name: " << name << std::endl; print_var(nblkrowstot) print_var(nblkcolstot) print_var(nfullrowstot) print_var(nfullcolstot) print_var(nblkrowsloc) print_var(nblkcolsloc) print_var(nfullrowsloc) print_var(nfullcolsloc) print_vec(local_rows) print_vec(local_cols) print_vec(proc_row) print_vec(proc_col) print_vec(row_blk) print_vec(col_blk) print_vec(row_off) print_vec(col_off) } c_free_string(&name); MPI_Barrier(MPI_COMM_WORLD); if (mpi_rank == 0) std::cout << "Testing distribution_get for dist1" << std::endl; int *row_dist, *col_dist, *pgrid; int nrows, ncols, mynode, numnodes, nprows, npcols, myprow, mypcol, prow_group, pcol_group; bool has_threads, subgroups_defined; MPI_Comm cgroup; c_dbcsr_distribution_get(dist1, &row_dist, &col_dist, &nrows, &ncols, &has_threads, &cgroup, &mynode, &numnodes, &nprows, &npcols, &myprow, &mypcol, &pgrid, &subgroups_defined, &prow_group, &pcol_group); if (mpi_rank == 0) { print_var(nrows) print_var(ncols) print_var(mynode) print_var(numnodes) print_var(nprows) print_var(npcols) print_var(myprow) print_var(mypcol) print_var(prow_group) print_var(pcol_group) if (cgroup == group) { std::cout << "Correct MPI communicator." << std::endl; } std::cout << "dist row:" << std::endl; for (int i = 0; i != nrows; ++i) std::cout << row_dist[i] << " "; std::cout << std::endl; std::cout << "dist col:" << std::endl; for (int i = 0; i != ncols; ++i) std::cout << col_dist[i] << " "; std::cout << std::endl; std::cout << "grid: " << std::endl; for (int i = 0; i != nprows; ++i) { for (int j = 0; j != npcols; ++j) std::cout << pgrid[i + nprows * j] << " "; std::cout << std::endl; } } MPI_Barrier(MPI_COMM_WORLD); c_dbcsr_release(&matrix_a); c_dbcsr_release(&matrix_b); c_dbcsr_release(&matrix_c); c_dbcsr_distribution_release(&dist1); c_dbcsr_distribution_release(&dist2); c_dbcsr_distribution_release(&dist3); if (mpi_rank == 0) std::cout << "Extracting block diagonal..." << std::endl; std::vector blk_sizes = {3, 3, 3}; auto rowdist = random_dist(blk_sizes.size(), dims[0]); auto coldist = random_dist(blk_sizes.size(), dims[1]); void* dist4 = nullptr; c_dbcsr_distribution_new(&dist4, group, rowdist.data(), rowdist.size(), coldist.data(), coldist.size()); void* matrix_d = nullptr; c_dbcsr_create_new(&matrix_d, "matrix d", dist4, dbcsr_type_no_symmetry, blk_sizes.data(), blk_sizes.size(), blk_sizes.data(), blk_sizes.size(), nullptr, nullptr, nullptr, nullptr, nullptr, nullptr); c_dbcsr_init_random(matrix_d, nullptr); c_dbcsr_print(matrix_d); std::vector alpha(9); for (size_t i = 0; i != alpha.size(); ++i) { alpha[i] = (double)i; } c_dbcsr_scale_by_vector_d(matrix_d, alpha.data(), alpha.size(), "right"); c_dbcsr_print(matrix_d); double* data = nullptr; double type = 1.0; long long int data_size = 0; c_dbcsr_get_data_d(matrix_d, &data, &data_size, &type, nullptr, nullptr); if (mpi_rank == 0) { std::cout << "Data on rank 0:" << std::endl; for (int i = 0; i != data_size; ++i) std::cout << data[i] << " "; std::cout << std::endl; } void* diag = nullptr; c_dbcsr_get_block_diag(matrix_d, &diag); c_dbcsr_print(diag); c_dbcsr_release(&matrix_d); c_dbcsr_release(&diag); c_dbcsr_distribution_release(&dist4); c_dbcsr_print_statistics(nullptr, nullptr); MPI_Comm_free(&group); c_dbcsr_finalize_lib(); MPI_Finalize(); return 0; } dbcsr-2.8.0/tests/dbcsr_test_add.F000066400000000000000000000644431472627742600170670ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_test_add !! Tests for DBCSR add USE dbcsr_data_methods, ONLY: dbcsr_data_get_sizes, & dbcsr_data_init, & dbcsr_data_new, & dbcsr_data_release, & dbcsr_type_1d_to_2d USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_io, ONLY: dbcsr_print USE dbcsr_kinds, ONLY: dp, & real_4, & real_8 USE dbcsr_methods, ONLY: & dbcsr_col_block_sizes, dbcsr_get_data_type, dbcsr_get_matrix_type, dbcsr_name, & dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_nfullcols_total, dbcsr_nfullrows_total, & dbcsr_release, dbcsr_row_block_sizes USE dbcsr_mpiwrap, ONLY: mp_bcast, & mp_environ, mp_comm_type USE dbcsr_operations, ONLY: dbcsr_add, & dbcsr_get_occupation USE dbcsr_test_methods, ONLY: compx_to_dbcsr_scalar, & dbcsr_impose_sparsity, & dbcsr_make_random_block_sizes, & dbcsr_make_random_matrix, & dbcsr_random_dist, & dbcsr_to_dense_local USE dbcsr_transformations, ONLY: dbcsr_redistribute, & dbcsr_replicate_all USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_mp_obj, dbcsr_scalar_type, dbcsr_type, & dbcsr_type_antihermitian, dbcsr_type_antisymmetric, dbcsr_type_complex_4, & dbcsr_type_complex_4_2d, dbcsr_type_complex_8, dbcsr_type_complex_8_2d, & dbcsr_type_hermitian, dbcsr_type_no_symmetry, dbcsr_type_real_4, dbcsr_type_real_4_2d, & dbcsr_type_real_8, dbcsr_type_real_8_2d, dbcsr_type_symmetric USE dbcsr_work_operations, ONLY: dbcsr_create #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_test_adds CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_test_add' CONTAINS SUBROUTINE dbcsr_test_adds(test_name, mp_group, mp_env, npdims, io_unit, & matrix_sizes, bs_m, bs_n, sparsities, & alpha, beta, limits, retain_sparsity) !! Performs a variety of matrix add CHARACTER(len=*), INTENT(IN) :: test_name TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative INTEGER, DIMENSION(:), INTENT(in) :: matrix_sizes, bs_m, bs_n !! size of matrices to test !! block sizes of the 3 dimensions !! block sizes of the 3 dimensions REAL(real_8), DIMENSION(2), INTENT(in) :: sparsities !! sparsities of matrices to create COMPLEX(real_8) :: alpha, beta INTEGER, DIMENSION(4), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_test_adds' CHARACTER, DIMENSION(2, 5), PARAMETER :: symmetries = & RESHAPE((/dbcsr_type_no_symmetry, dbcsr_type_no_symmetry, & dbcsr_type_symmetric, dbcsr_type_symmetric, & dbcsr_type_antisymmetric, dbcsr_type_antisymmetric, & dbcsr_type_hermitian, dbcsr_type_hermitian, & dbcsr_type_antihermitian, dbcsr_type_antihermitian/), (/2, 5/)) INTEGER, DIMENSION(4), PARAMETER :: types = (/dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_complex_4, dbcsr_type_complex_8/) CHARACTER :: a_symm, b_symm INTEGER :: a_c, a_r, b_c, b_r, handle, isymm, & itype, mynode, numnodes, numthreads, & TYPE INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: my_sizes_m, my_sizes_n, sizes_m, sizes_n LOGICAL :: do_complex TYPE(dbcsr_data_obj) :: data_a, data_a_dbcsr, data_b TYPE(dbcsr_scalar_type) :: alpha_obj, beta_obj TYPE(dbcsr_type) :: matrix_a, matrix_b ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (my_sizes_m, my_sizes_n, sizes_m, sizes_n) ! ! print CALL mp_environ(numnodes, mynode, mp_group) IF (io_unit .GT. 0) THEN WRITE (io_unit, *) 'test_name ', test_name numthreads = 1 !$OMP PARALLEL !$OMP MASTER !$ numthreads = omp_get_num_threads() !$OMP END MASTER !$OMP END PARALLEL WRITE (io_unit, *) 'numthreads', numthreads WRITE (io_unit, *) 'numnodes', numnodes WRITE (io_unit, *) 'matrix_sizes', matrix_sizes WRITE (io_unit, *) 'sparsities', sparsities WRITE (io_unit, *) 'alpha', alpha WRITE (io_unit, *) 'beta', beta WRITE (io_unit, *) 'limits', limits WRITE (io_unit, *) 'retain_sparsity', retain_sparsity WRITE (io_unit, *) 'bs_m', bs_m WRITE (io_unit, *) 'bs_n', bs_n END IF ! ! ! loop over symmetry DO isymm = 1, SIZE(symmetries, 2) a_symm = symmetries(1, isymm) b_symm = symmetries(2, isymm) IF (a_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(2)) CYCLE IF (b_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(2)) CYCLE ! ! loop over types DO itype = 1, SIZE(types) TYPE = types(itype) do_complex = TYPE .EQ. dbcsr_type_complex_4 .OR. TYPE .EQ. dbcsr_type_complex_8 alpha_obj = compx_to_dbcsr_scalar(alpha, TYPE) beta_obj = compx_to_dbcsr_scalar(beta, TYPE) IF (do_complex .AND. (a_symm .EQ. dbcsr_type_hermitian .OR. a_symm .EQ. dbcsr_type_antihermitian)) & alpha_obj = compx_to_dbcsr_scalar(CMPLX(REAL(alpha, kind=dp), 0.0, dp), TYPE) IF (do_complex .AND. (b_symm .EQ. dbcsr_type_hermitian .OR. b_symm .EQ. dbcsr_type_antihermitian)) & beta_obj = compx_to_dbcsr_scalar(CMPLX(REAL(beta, kind=dp), 0.0, dp), TYPE) ! ! Create the row/column block sizes. CALL dbcsr_make_random_block_sizes(sizes_m, matrix_sizes(1), bs_m) CALL dbcsr_make_random_block_sizes(sizes_n, matrix_sizes(2), bs_n) ! ! If A/B has symmetry we need the same row/col blocking my_sizes_m => sizes_m my_sizes_n => sizes_n IF (a_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_n => sizes_m END IF IF (b_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_n => sizes_m END IF IF (.FALSE.) THEN WRITE (*, *) 'sizes_m', my_sizes_m WRITE (*, *) 'sum(sizes_m)', SUM(my_sizes_m), ' matrix_sizes(1)', matrix_sizes(1) WRITE (*, *) 'sizes_n', my_sizes_n WRITE (*, *) 'sum(sizes_n)', SUM(my_sizes_n), ' matrix_sizes(2)', matrix_sizes(2) END IF ! ! Create the undistributed matrices. CALL dbcsr_make_random_matrix(matrix_a, my_sizes_m, my_sizes_n, "Matrix A", & sparsities(1), & mp_group, data_type=TYPE, symmetry=a_symm) CALL dbcsr_make_random_matrix(matrix_b, my_sizes_m, my_sizes_n, "Matrix B", & sparsities(2), & mp_group, data_type=TYPE, symmetry=b_symm) DEALLOCATE (sizes_m, sizes_n) ! ! convert the dbcsr matrices to denses a_r = dbcsr_nfullrows_total(matrix_a); a_c = dbcsr_nfullcols_total(matrix_a) b_r = dbcsr_nfullrows_total(matrix_b); b_c = dbcsr_nfullcols_total(matrix_b) CALL dbcsr_data_init(data_a) CALL dbcsr_data_init(data_b) CALL dbcsr_data_init(data_a_dbcsr) CALL dbcsr_data_new(data_a, dbcsr_type_1d_to_2d(TYPE), data_size=a_r, data_size2=a_c) CALL dbcsr_data_new(data_b, dbcsr_type_1d_to_2d(TYPE), data_size=b_r, data_size2=b_c) CALL dbcsr_data_new(data_a_dbcsr, dbcsr_type_1d_to_2d(TYPE), data_size=a_r, data_size2=a_c) CALL dbcsr_to_dense_local(matrix_a, data_a) CALL dbcsr_to_dense_local(matrix_b, data_b) IF (.FALSE.) THEN CALL dbcsr_print(matrix_a, matlab_format=.TRUE., variable_name='a0') CALL dbcsr_print(matrix_b, matlab_format=.TRUE., variable_name='b0') END IF ! ! Prepare test parameters CALL test_add(test_name, mp_group, mp_env, npdims, io_unit, & matrix_a, matrix_b, & data_a, data_b, data_a_dbcsr, & alpha_obj, beta_obj, & limits, retain_sparsity) ! ! cleanup CALL dbcsr_release(matrix_a) CALL dbcsr_release(matrix_b) CALL dbcsr_data_release(data_a) CALL dbcsr_data_release(data_b) CALL dbcsr_data_release(data_a_dbcsr) END DO ! itype END DO !isymm CALL timestop(handle) END SUBROUTINE dbcsr_test_adds SUBROUTINE test_add(test_name, mp_group, mp_env, npdims, io_unit, & matrix_a, matrix_b, & data_a, data_b, data_a_dbcsr, & alpha, beta, limits, retain_sparsity) !! Performs a variety of matrix add CHARACTER(len=*), INTENT(IN) :: test_name TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative TYPE(dbcsr_type), INTENT(in) :: matrix_a, matrix_b !! matrices to add !! matrices to add TYPE(dbcsr_data_obj) :: data_a, data_b, data_a_dbcsr TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta INTEGER, DIMENSION(4), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity CHARACTER(len=*), PARAMETER :: routineN = 'test_add' INTEGER :: c, handle, r INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist_a, col_dist_b, row_dist_a, & row_dist_b LOGICAL :: success REAL(real_8) :: occ_a_in, occ_a_out, occ_b TYPE(dbcsr_distribution_obj) :: dist_a, dist_b TYPE(dbcsr_type) :: m_a, m_b ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) ! Row & column distributions CALL dbcsr_random_dist(row_dist_a, dbcsr_nblkrows_total(matrix_a), npdims(1)) CALL dbcsr_random_dist(col_dist_a, dbcsr_nblkcols_total(matrix_a), npdims(2)) CALL dbcsr_random_dist(row_dist_b, dbcsr_nblkrows_total(matrix_b), npdims(1)) CALL dbcsr_random_dist(col_dist_b, dbcsr_nblkcols_total(matrix_b), npdims(2)) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_a, col_dist_a, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_b, reuse_arrays=.TRUE.) ! Redistribute the matrices ! A CALL dbcsr_create(m_a, "Test for "//TRIM(dbcsr_name(matrix_a)), & dist_a, dbcsr_get_matrix_type(matrix_a), & row_blk_size_obj=matrix_a%row_blk_size, & col_blk_size_obj=matrix_a%col_blk_size, & data_type=dbcsr_get_data_type(matrix_a)) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_redistribute(matrix_a, m_a) ! B CALL dbcsr_create(m_b, "Test for "//TRIM(dbcsr_name(matrix_b)), & dist_b, dbcsr_get_matrix_type(matrix_b), & row_blk_size_obj=matrix_b%row_blk_size, & col_blk_size_obj=matrix_b%col_blk_size, & data_type=dbcsr_get_data_type(matrix_b)) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_redistribute(matrix_b, m_b) IF (.FALSE.) THEN CALL dbcsr_print(m_a, matlab_format=.FALSE., variable_name='a_in_') CALL dbcsr_print(m_b, matlab_format=.FALSE., variable_name='b_') END IF occ_a_in = dbcsr_get_occupation(m_a) occ_b = dbcsr_get_occupation(m_b) ! ! Perform add IF (ALL(limits == 0)) THEN DBCSR_ABORT("limits shouldnt be 0") ELSE CALL dbcsr_add(m_a, m_b, alpha, beta) END IF occ_a_out = dbcsr_get_occupation(m_a) IF (.FALSE.) THEN PRINT *, 'retain_sparsity', retain_sparsity, occ_a_in, occ_b, occ_a_out CALL dbcsr_print(m_a, matlab_format=.TRUE., variable_name='a_out_') END IF CALL dbcsr_replicate_all(m_a) CALL dbcsr_to_dense_local(m_a, data_a_dbcsr) CALL dbcsr_check_add(test_name, m_a, data_a_dbcsr, data_a, data_b, & alpha, beta, limits, retain_sparsity, io_unit, mp_group, & success) r = dbcsr_nfullrows_total(m_a) c = dbcsr_nfullcols_total(m_a) IF (io_unit .GT. 0) THEN IF (success) THEN WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_add (", & dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ") ............................. PASSED !" WRITE (io_unit, *) REPEAT("*", 70) ELSE WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_add (", & dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ") ................. FAILED !" WRITE (io_unit, *) REPEAT("*", 70) DBCSR_ABORT('Test failed') END IF END IF CALL dbcsr_release(m_a) CALL dbcsr_release(m_b) CALL timestop(handle) END SUBROUTINE test_add SUBROUTINE dbcsr_check_add(test_name, matrix_a, dense_a_dbcsr, dense_a, dense_b, & alpha, beta, limits, retain_sparsity, io_unit, mp_group, & success) !! Performs a check of matrix adds CHARACTER(len=*), INTENT(IN) :: test_name TYPE(dbcsr_type), INTENT(IN) :: matrix_a TYPE(dbcsr_data_obj), INTENT(inout) :: dense_a_dbcsr, dense_a, dense_b !! input dense matrices !! input dense matrices TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta !! coefficients for the add !! coefficients for the add INTEGER, DIMENSION(4), INTENT(in) :: limits !! limits for the add LOGICAL, INTENT(in) :: retain_sparsity INTEGER, INTENT(IN) :: io_unit !! io unit for printing TYPE(mp_comm_type), INTENT(IN) :: mp_group LOGICAL, INTENT(out) :: success !! if passed the check success=T CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_check_add' INTEGER :: col, col_size, handle, i, istat, j, ld, & lwork, m, mynode, n, numnodes, row, & row_size CHARACTER, PARAMETER :: norm = 'I' LOGICAL :: valid REAL(real_4), ALLOCATABLE, DIMENSION(:) :: work_sp #if defined (__ACCELERATE) REAL(real_8), EXTERNAL :: clange, slamch, slange #else REAL(real_4), EXTERNAL :: clange, slamch, slange #endif REAL(real_8) :: a_norm_dbcsr, a_norm_in, a_norm_out, & b_norm, eps, residual REAL(real_8), ALLOCATABLE, DIMENSION(:) :: work REAL(real_8), EXTERNAL :: dlamch, dlange, zlange CALL timeset(routineN, handle) CALL mp_environ(numnodes, mynode, mp_group) CALL dbcsr_data_get_sizes(dense_a, row_size, col_size, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") ! ! m = limits(2) - limits(1) + 1 n = limits(4) - limits(3) + 1 row = limits(1); col = limits(3) ! ! set the size of the work array lwork = row_size ld = row_size ! ! SELECT CASE (dense_a%d%data_type) CASE (dbcsr_type_real_8_2d) ALLOCATE (work(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = dlamch('eps') a_norm_in = dlange(norm, row_size, col_size, dense_a%d%r2_dp(1, 1), ld, work) b_norm = dlange(norm, row_size, col_size, dense_b%d%r2_dp(1, 1), ld, work) a_norm_dbcsr = dlange(norm, row_size, col_size, dense_a_dbcsr%d%r2_dp(1, 1), ld, work) ! dense_a%d%r2_dp(row:row + m - 1, col:col + n - 1) = alpha%r_dp*dense_a%d%r2_dp(row:row + m - 1, col:col + n - 1) + & beta%r_dp*dense_b%d%r2_dp(row:row + m - 1, col:col + n - 1) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_a, dense_a) ! a_norm_out = dlange(norm, row_size, col_size, dense_a%d%r2_dp(1, 1), ld, work) ! ! take the difference dense/sparse dense_a%d%r2_dp = dense_a%d%r2_dp - dense_a_dbcsr%d%r2_dp ! ! compute the residual residual = dlange(norm, row_size, col_size, dense_a%d%r2_dp(1, 1), ld, work) DEALLOCATE (work) CASE (dbcsr_type_real_4_2d) ALLOCATE (work_sp(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = slamch('eps') a_norm_in = slange(norm, row_size, col_size, dense_a%d%r2_sp(1, 1), ld, work_sp) b_norm = slange(norm, row_size, col_size, dense_b%d%r2_sp(1, 1), ld, work_sp) a_norm_dbcsr = slange(norm, row_size, col_size, dense_a_dbcsr%d%r2_sp(1, 1), ld, work_sp) ! dense_a%d%r2_sp(row:row + m - 1, col:col + n - 1) = alpha%r_sp*dense_a%d%r2_sp(row:row + m - 1, col:col + n - 1) + & beta%r_sp*dense_b%d%r2_sp(row:row + m - 1, col:col + n - 1) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_a, dense_a) ! a_norm_out = slange(norm, row_size, col_size, dense_a%d%r2_sp(1, 1), ld, work_sp) ! ! take the difference dense/sparse dense_a%d%r2_sp = dense_a%d%r2_sp - dense_a_dbcsr%d%r2_sp ! ! compute the residual residual = REAL(slange(norm, row_size, col_size, dense_a%d%r2_sp(1, 1), ld, work_sp), real_8) DEALLOCATE (work_sp) CASE (dbcsr_type_complex_8_2d) ALLOCATE (work(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = dlamch('eps') a_norm_in = zlange(norm, row_size, col_size, dense_a%d%c2_dp(1, 1), ld, work) b_norm = zlange(norm, row_size, col_size, dense_b%d%c2_dp(1, 1), ld, work) a_norm_dbcsr = zlange(norm, row_size, col_size, dense_a_dbcsr%d%c2_dp(1, 1), ld, work) ! dense_a%d%c2_dp(row:row + m - 1, col:col + n - 1) = alpha%c_dp*dense_a%d%c2_dp(row:row + m - 1, col:col + n - 1) + & beta%c_dp*dense_b%d%c2_dp(row:row + m - 1, col:col + n - 1) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_a, dense_a) ! a_norm_out = zlange(norm, row_size, col_size, dense_a%d%c2_dp(1, 1), ld, work) ! ! take the difference dense/sparse dense_a%d%c2_dp = dense_a%d%c2_dp - dense_a_dbcsr%d%c2_dp ! ! compute the residual residual = zlange(norm, row_size, col_size, dense_a%d%c2_dp(1, 1), ld, work) DEALLOCATE (work) CASE (dbcsr_type_complex_4_2d) ALLOCATE (work_sp(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = REAL(slamch('eps'), real_8) a_norm_in = clange(norm, row_size, col_size, dense_a%d%c2_sp(1, 1), ld, work_sp) b_norm = clange(norm, row_size, col_size, dense_b%d%c2_sp(1, 1), ld, work_sp) a_norm_dbcsr = clange(norm, row_size, col_size, dense_a_dbcsr%d%c2_sp(1, 1), ld, work_sp) ! IF (.FALSE.) THEN !IF(io_unit .GT. 0) THEN DO j = 1, SIZE(dense_a%d%c2_sp, 2) DO i = 1, SIZE(dense_a%d%c2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'a_in(', i, ',', j, ')=', REAL(dense_a%d%c2_sp(i, j)), '+', & AIMAG(dense_a%d%c2_sp(i, j)), 'i;' END DO END DO DO j = 1, SIZE(dense_b%d%c2_sp, 2) DO i = 1, SIZE(dense_b%d%c2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'b(', i, ',', j, ')=', REAL(dense_b%d%c2_sp(i, j)), '+', & AIMAG(dense_b%d%c2_sp(i, j)), 'i;' END DO END DO END IF dense_a%d%c2_sp(row:row + m - 1, col:col + n - 1) = alpha%c_sp*dense_a%d%c2_sp(row:row + m - 1, col:col + n - 1) + & beta%c_sp*dense_b%d%c2_sp(row:row + m - 1, col:col + n - 1) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_a, dense_a) ! IF (.FALSE.) THEN !IF(io_unit .GT. 0) THEN DO j = 1, SIZE(dense_a%d%c2_sp, 2) DO i = 1, SIZE(dense_a%d%c2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'a_out(', i, ',', j, ')=', REAL(dense_a%d%c2_sp(i, j)), '+', & AIMAG(dense_a%d%c2_sp(i, j)), 'i;' END DO END DO DO j = 1, SIZE(dense_a_dbcsr%d%c2_sp, 2) DO i = 1, SIZE(dense_a_dbcsr%d%c2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A,E15.7,A)') 'a_dbcsr(', i, ',', j, ')=', REAL(dense_a_dbcsr%d%c2_sp(i, j)), '+', & AIMAG(dense_a_dbcsr%d%c2_sp(i, j)), 'i;' END DO END DO END IF a_norm_out = clange(norm, row_size, col_size, dense_a%d%c2_sp(1, 1), ld, work_sp) ! ! take the difference dense/sparse dense_a%d%c2_sp = dense_a%d%c2_sp - dense_a_dbcsr%d%c2_sp ! ! compute the residual residual = REAL(clange(norm, row_size, col_size, dense_a%d%c2_sp(1, 1), ld, work_sp), real_8) DEALLOCATE (work_sp) CASE default DBCSR_ABORT("Incorrect or 1-D data type") END SELECT IF (mynode .EQ. 0) THEN IF (residual/((a_norm_in + b_norm)*REAL(row_size, real_8)*eps) .GT. 10.0_real_8) THEN success = .FALSE. ELSE success = .TRUE. END IF END IF ! ! synchronize the result... CALL mp_bcast(success, 0, mp_group) ! ! printing IF (io_unit .GT. 0) THEN WRITE (io_unit, *) 'test_name ', test_name WRITE (io_unit, '(2(A,E12.5))') ' residual ', residual, ', b_norm ', b_norm WRITE (io_unit, '(3(A,E12.5))') ' a_norm_in ', a_norm_in, ', a_norm_out ', a_norm_out, & ', a_norm_dbcsr ', a_norm_dbcsr WRITE (io_unit, '(A)') ' Checking the norm of the difference against reference ADD ' WRITE (io_unit, '(A,E12.5)') ' -- ||A_dbcsr-A_dense||_oo/((||A||_oo+||B||_oo).N.eps)=', & residual/((a_norm_in + b_norm)*n*eps) ! ! check for nan or inf here IF (success) THEN WRITE (io_unit, '(A)') ' The solution is CORRECT !' ELSE WRITE (io_unit, '(A)') ' The solution is suspicious !' END IF END IF CALL timestop(handle) END SUBROUTINE dbcsr_check_add END MODULE dbcsr_test_add dbcsr-2.8.0/tests/dbcsr_test_csr_conversions.F000066400000000000000000000223621472627742600215500ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_test_csr_conversions !! Testing DBCSR to CSR conversion with random matrices USE dbcsr_kinds, ONLY: dp, real_8 USE dbcsr_api, ONLY: & dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, & dbcsr_csr_create_from_dbcsr, dbcsr_csr_destroy, & dbcsr_csr_eqrow_ceil_dist, dbcsr_csr_type, dbcsr_add, dbcsr_copy, dbcsr_create, & dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_finalize, dbcsr_finalize_lib, dbcsr_get_stored_coordinates, & dbcsr_init_lib, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_norm, & dbcsr_norm_maxabsnorm, dbcsr_put_block, dbcsr_release, dbcsr_to_csr_filter, dbcsr_type, & dbcsr_type_no_symmetry, dbcsr_type_real_8, dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mpiwrap, ONLY: mp_bcast, & mp_cart_create, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type #include "base/dbcsr_base_uses.f90" IMPLICIT NONE TYPE(dbcsr_type) :: matrix_a TYPE(dbcsr_csr_type) :: matrix_b INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes INTEGER :: nblkrows_total, nblkcols_total INTEGER, DIMENSION(:), POINTER :: col_dist, row_dist INTEGER :: numnodes, mynode, io_unit INTEGER, DIMENSION(2) :: npdims, myploc INTEGER :: max_blks_total, max_blk_size, k, seedsz INTEGER, ALLOCATABLE, DIMENSION(:) ::seed REAL :: rn REAL, ALLOCATABLE, DIMENSION(:) :: rn_array REAL(KIND=real_8) :: norm, norm_eps, sparsity, eps CHARACTER(LEN=10) :: k_str, mynode_str TYPE(mp_comm_type) :: mp_comm, group ! Set up everything as in the dbcsr example codes CALL mp_world_init(mp_comm) CALL mp_environ(numnodes, mynode, mp_comm) io_unit = 0 IF (mynode .EQ. 0) io_unit = default_output_unit CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) CALL mp_environ(numnodes, mynode, group) ! Set seed for random number generator CALL RANDOM_SEED(size=seedsz) ALLOCATE (seed(seedsz)) seed = 434358235 ! Maximum number of blocks and maximum block sizes (in 1 dimension) max_blks_total = 50 max_blk_size = 10 eps = 0.1_dp ! Filter threshold DO k = 1, 100 ! test 100 matrices CALL RANDOM_SEED(get=seed) CALL mp_bcast(seed, 0, mp_comm) CALL RANDOM_SEED(put=seed) CALL RANDOM_NUMBER(rn) nblkrows_total = FLOOR(rn*(max_blks_total)) + 1 CALL RANDOM_NUMBER(rn) nblkcols_total = FLOOR(rn*(max_blks_total)) + 1 ALLOCATE (rn_array(MAX(nblkcols_total, nblkrows_total))) ALLOCATE (col_blk_sizes(nblkcols_total)) ALLOCATE (row_blk_sizes(nblkrows_total)) ALLOCATE (row_dist(nblkrows_total)) ALLOCATE (col_dist(nblkcols_total)) CALL RANDOM_NUMBER(rn_array) col_blk_sizes = FLOOR(rn_array(1:nblkcols_total)*(max_blk_size)) + 1 CALL RANDOM_NUMBER(rn_array) row_blk_sizes = FLOOR(rn_array(1:nblkrows_total)*(max_blk_size)) + 1 CALL RANDOM_NUMBER(rn) sparsity = rn CALL RANDOM_NUMBER(rn_array) row_dist = FLOOR(rn_array(1:nblkrows_total)*npdims(1)) CALL RANDOM_NUMBER(rn_array) col_dist = FLOOR(rn_array(1:nblkcols_total)*npdims(2)) CALL make_random_dbcsr_matrix(matrix_a, group, col_blk_sizes, row_blk_sizes, col_dist, row_dist, sparsity) WRITE (UNIT=k_str, FMT='(I0)') k WRITE (UNIT=mynode_str, FMT='(I0)') mynode CALL csr_conversion_test(matrix_a, matrix_b, norm, 0.0_dp) CALL dbcsr_csr_destroy(matrix_b) CALL csr_conversion_test(matrix_a, matrix_b, norm_eps, eps) CALL dbcsr_csr_destroy(matrix_b) IF ((norm > EPSILON(norm)) .OR. (norm_eps > eps)) THEN IF (io_unit > 0) WRITE (io_unit, *) "Conversion error > 0 for matrix no.", k_str DBCSR_ABORT("Error in csr conversion") ELSE IF (io_unit > 0) WRITE (io_unit, *) "Conversion OK!" END IF CALL dbcsr_release(matrix_a) DEALLOCATE (rn_array) END DO DEALLOCATE (seed) CALL mp_comm_free(group) call dbcsr_print_statistics(.true.) CALL dbcsr_finalize_lib() CALL mp_world_finalize() CONTAINS SUBROUTINE csr_conversion_test(dbcsr_mat, csr_mat, norm, eps) !! Test the conversion by converting to CSR format and converting back, !! where the CSR sparsity is defined by some filtering threshold eps. !! The maximum norm of the differences between the original and the !! back-converted matrix is calculated. TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat TYPE(dbcsr_csr_type), INTENT(OUT) :: csr_mat REAL(KIND=real_8), INTENT(OUT) :: norm REAL(KIND=real_8), INTENT(IN) :: eps TYPE(dbcsr_type) :: csr_sparsity, dbcsr_mat_conv CALL dbcsr_to_csr_filter(dbcsr_mat, csr_sparsity, eps) CALL dbcsr_csr_create_from_dbcsr(dbcsr_mat, csr_mat, dbcsr_csr_eqrow_ceil_dist, csr_sparsity) CALL dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat) CALL dbcsr_copy(dbcsr_mat_conv, dbcsr_mat) CALL dbcsr_convert_csr_to_dbcsr(dbcsr_mat_conv, csr_mat) CALL dbcsr_add(dbcsr_mat_conv, dbcsr_mat, 1.0_dp, -1.0_dp) CALL dbcsr_norm(dbcsr_mat_conv, dbcsr_norm_maxabsnorm, norm_scalar=norm) CALL dbcsr_release(dbcsr_mat_conv) CALL dbcsr_release(csr_sparsity) END SUBROUTINE csr_conversion_test SUBROUTINE make_random_dbcsr_matrix(matrix_a, group, & !! Create a DBCSR matrix with random values and random blocks col_blk_sizes, row_blk_sizes, col_dist, row_dist, sparsity) TYPE(dbcsr_type), INTENT(OUT) :: matrix_a TYPE(mp_comm_type), INTENT(IN) :: group INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes, col_dist, & row_dist REAL(real_8), INTENT(IN) :: sparsity INTEGER :: col, col_s, max_col_size, max_nze, & max_row_size, node_holds_blk, nze, & row, row_s LOGICAL :: tr REAL(real_8) :: rn REAL(real_8), ALLOCATABLE, DIMENSION(:) :: values TYPE(dbcsr_distribution_type) :: dist CALL dbcsr_distribution_new(dist, group=group%get_handle(), row_dist=row_dist, col_dist=col_dist, reuse_arrays=.TRUE.) CALL dbcsr_create(matrix=matrix_a, & name="this is my matrix a", & dist=dist, & matrix_type=dbcsr_type_no_symmetry, & row_blk_size=row_blk_sizes, & col_blk_size=col_blk_sizes, & data_type=dbcsr_type_real_8) CALL dbcsr_distribution_get(dist, mynode=mynode) ! get the maximum block size of the matrix max_row_size = MAXVAL(row_blk_sizes) max_col_size = MAXVAL(col_blk_sizes) max_nze = max_row_size*max_col_size ALLOCATE (values(max_nze)) DO row = 1, dbcsr_nblkrows_total(matrix_a) DO col = 1, dbcsr_nblkcols_total(matrix_a) CALL RANDOM_NUMBER(rn) IF (rn .GT. sparsity) THEN tr = .FALSE. row_s = row; col_s = col CALL dbcsr_get_stored_coordinates(matrix_a, row_s, col_s, node_holds_blk) IF (node_holds_blk .EQ. mynode) THEN nze = row_blk_sizes(row_s)*col_blk_sizes(col_s) CALL RANDOM_NUMBER(values(1:nze)) CALL dbcsr_put_block(matrix_a, row_s, col_s, values(1:nze)) END IF END IF END DO END DO DEALLOCATE (values) CALL dbcsr_finalize(matrix_a) CALL dbcsr_distribution_release(dist) DEALLOCATE (row_blk_sizes, col_blk_sizes) END SUBROUTINE make_random_dbcsr_matrix END PROGRAM dbcsr_test_csr_conversions dbcsr-2.8.0/tests/dbcsr_test_multiply.F000066400000000000000000001142231472627742600202060ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_test_multiply !! Tests for DBCSR multiply USE dbcsr_data_methods, ONLY: dbcsr_data_get_sizes, & dbcsr_data_init, & dbcsr_data_new, & dbcsr_data_release, & dbcsr_scalar_negative, & dbcsr_scalar_one, & dbcsr_type_1d_to_2d USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_io, ONLY: dbcsr_print USE dbcsr_kinds, ONLY: real_4, & real_8 USE dbcsr_methods, ONLY: & dbcsr_col_block_offsets, dbcsr_col_block_sizes, dbcsr_get_data_type, & dbcsr_get_matrix_type, dbcsr_name, dbcsr_nblkcols_total, dbcsr_nblkrows_total, & dbcsr_nfullcols_total, dbcsr_nfullrows_total, dbcsr_release, dbcsr_row_block_offsets, & dbcsr_row_block_sizes USE dbcsr_mpiwrap, ONLY: mp_bcast, & mp_environ, mp_comm_type USE dbcsr_multiply_api, ONLY: dbcsr_multiply USE dbcsr_operations, ONLY: dbcsr_copy, & dbcsr_get_occupation, & dbcsr_scale USE dbcsr_test_methods, ONLY: compx_to_dbcsr_scalar, & dbcsr_impose_sparsity, & dbcsr_make_random_block_sizes, & dbcsr_make_random_matrix, & dbcsr_random_dist, & dbcsr_to_dense_local USE dbcsr_transformations, ONLY: dbcsr_redistribute, & dbcsr_replicate_all USE dbcsr_types, ONLY: & dbcsr_conjugate_transpose, dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_mp_obj, & dbcsr_no_transpose, dbcsr_scalar_type, dbcsr_transpose, dbcsr_type, & dbcsr_type_antisymmetric, dbcsr_type_complex_4, dbcsr_type_complex_4_2d, & dbcsr_type_complex_8, dbcsr_type_complex_8_2d, dbcsr_type_no_symmetry, dbcsr_type_real_4, & dbcsr_type_real_4_2d, dbcsr_type_real_8, dbcsr_type_real_8_2d, dbcsr_type_symmetric USE dbcsr_work_operations, ONLY: dbcsr_create #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_test_multiplies CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_test_multiply' LOGICAL, PARAMETER :: debug_mod = .FALSE. CONTAINS SUBROUTINE dbcsr_test_multiplies(test_name, mp_group, mp_env, npdims, io_unit, & matrix_sizes, bs_m, bs_n, bs_k, sparsities, & alpha, beta, limits, retain_sparsity) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids CHARACTER(len=*), INTENT(IN) :: test_name TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative INTEGER, DIMENSION(:), INTENT(in) :: matrix_sizes, bs_m, bs_n, bs_k !! size of matrices to test !! block sizes of the 3 dimension !! block sizes of the 3 dimension !! block sizes of the 3 dimension REAL(real_8), DIMENSION(3), INTENT(in) :: sparsities !! sparsities of matrices to create COMPLEX(real_8), INTENT(in) :: alpha, beta !! alpha value to use in multiply !! beta value to use in multiply INTEGER, DIMENSION(6), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_test_multiplies' CHARACTER, DIMENSION(3), PARAMETER :: & trans = (/dbcsr_no_transpose, dbcsr_transpose, dbcsr_conjugate_transpose/) CHARACTER, DIMENSION(3, 12), PARAMETER :: symmetries = & RESHAPE((/dbcsr_type_no_symmetry, dbcsr_type_no_symmetry, & dbcsr_type_no_symmetry, dbcsr_type_symmetric, & dbcsr_type_no_symmetry, dbcsr_type_no_symmetry, & dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & dbcsr_type_no_symmetry, dbcsr_type_no_symmetry, & dbcsr_type_symmetric, dbcsr_type_no_symmetry, & dbcsr_type_symmetric, dbcsr_type_symmetric, & dbcsr_type_no_symmetry, dbcsr_type_antisymmetric, & dbcsr_type_symmetric, dbcsr_type_no_symmetry, & dbcsr_type_no_symmetry, dbcsr_type_antisymmetric, & dbcsr_type_no_symmetry, dbcsr_type_symmetric, & dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & dbcsr_type_antisymmetric, dbcsr_type_antisymmetric, & dbcsr_type_no_symmetry, dbcsr_type_no_symmetry, & dbcsr_type_no_symmetry, dbcsr_type_symmetric, & dbcsr_type_symmetric, dbcsr_type_symmetric, & dbcsr_type_symmetric, dbcsr_type_antisymmetric, & dbcsr_type_antisymmetric, dbcsr_type_symmetric/), (/3, 12/)) INTEGER, DIMENSION(4), PARAMETER :: types = (/dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_complex_4, dbcsr_type_complex_8/) CHARACTER :: a_symm, b_symm, c_symm, transa, transb INTEGER :: a_c, a_r, a_tr, b_c, b_r, b_tr, c_c, & c_r, handle, isymm, itype, mynode, & numnodes, numthreads, TYPE INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: my_sizes_k, my_sizes_m, my_sizes_n, & sizes_k, sizes_m, sizes_n LOGICAL :: do_complex TYPE(dbcsr_data_obj) :: data_a, data_b, data_c, data_c_dbcsr TYPE(dbcsr_scalar_type) :: alpha_obj, beta_obj TYPE(dbcsr_type) :: matrix_a, matrix_b, matrix_c ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (my_sizes_k, my_sizes_m, my_sizes_n, & sizes_k, sizes_m, sizes_n) ! ! print CALL mp_environ(numnodes, mynode, mp_group) IF (io_unit .GT. 0) THEN WRITE (io_unit, *) 'test_name ', test_name numthreads = 1 !$OMP PARALLEL !$OMP MASTER !$ numthreads = omp_get_num_threads() !$OMP END MASTER !$OMP END PARALLEL WRITE (io_unit, *) 'numthreads', numthreads WRITE (io_unit, *) 'numnodes', numnodes WRITE (io_unit, *) 'matrix_sizes', matrix_sizes WRITE (io_unit, *) 'sparsities', sparsities WRITE (io_unit, *) 'alpha', alpha WRITE (io_unit, *) 'beta', beta WRITE (io_unit, *) 'limits', limits WRITE (io_unit, *) 'retain_sparsity', retain_sparsity WRITE (io_unit, *) 'bs_m', bs_m WRITE (io_unit, *) 'bs_n', bs_n WRITE (io_unit, *) 'bs_k', bs_k END IF ! ! ! loop over symmetry DO isymm = 1, SIZE(symmetries, 2) a_symm = symmetries(1, isymm) b_symm = symmetries(2, isymm) c_symm = symmetries(3, isymm) IF (a_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(3)) CYCLE IF (b_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(2) .NE. matrix_sizes(3)) CYCLE IF (c_symm .NE. dbcsr_type_no_symmetry .AND. matrix_sizes(1) .NE. matrix_sizes(2)) CYCLE ! ! loop over types DO itype = 1, SIZE(types) TYPE = types(itype) do_complex = TYPE .EQ. dbcsr_type_complex_4 .OR. TYPE .EQ. dbcsr_type_complex_8 alpha_obj = compx_to_dbcsr_scalar(alpha, TYPE) beta_obj = compx_to_dbcsr_scalar(beta, TYPE) IF (do_complex .AND. c_symm == dbcsr_type_symmetric) CYCLE ! ! loop over transpositions DO a_tr = 1, SIZE(trans) DO b_tr = 1, SIZE(trans) transa = trans(a_tr) transb = trans(b_tr) ! ! if C has a symmetry, we need special transpositions IF (c_symm .NE. dbcsr_type_no_symmetry) THEN IF (.NOT. (transa .EQ. dbcsr_no_transpose .AND. transb .EQ. dbcsr_transpose .OR. & transa .EQ. dbcsr_transpose .AND. transb .EQ. dbcsr_no_transpose .OR. & transa .EQ. dbcsr_no_transpose .AND. transb .EQ. dbcsr_conjugate_transpose .AND. & .NOT. do_complex .OR. & transa .EQ. dbcsr_conjugate_transpose .AND. transb .EQ. dbcsr_no_transpose .AND. & .NOT. do_complex)) CYCLE END IF ! ! if C has symmetry and special limits IF (c_symm .NE. dbcsr_type_no_symmetry) THEN IF (limits(1) .NE. 1 .OR. limits(2) .NE. matrix_sizes(1) .OR. & limits(3) .NE. 1 .OR. limits(4) .NE. matrix_sizes(2)) CYCLE END IF ! ! Create the row/column block sizes. CALL dbcsr_make_random_block_sizes(sizes_m, matrix_sizes(1), bs_m) CALL dbcsr_make_random_block_sizes(sizes_n, matrix_sizes(2), bs_n) CALL dbcsr_make_random_block_sizes(sizes_k, matrix_sizes(3), bs_k) ! ! if we have symmetry the row and column block sizes have to match IF (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m my_sizes_n => sizes_m my_sizes_k => sizes_m ELSE IF ((c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) .OR. & (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) .OR. & (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry)) THEN my_sizes_m => sizes_m my_sizes_n => sizes_m my_sizes_k => sizes_m ELSE IF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .NE. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m my_sizes_n => sizes_n my_sizes_k => sizes_n ELSE IF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .NE. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m my_sizes_n => sizes_n my_sizes_k => sizes_m ELSE IF (c_symm .NE. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m my_sizes_n => sizes_m my_sizes_k => sizes_k ELSE IF (c_symm .EQ. dbcsr_type_no_symmetry .AND. a_symm .EQ. dbcsr_type_no_symmetry .AND. & b_symm .EQ. dbcsr_type_no_symmetry) THEN my_sizes_m => sizes_m my_sizes_n => sizes_n my_sizes_k => sizes_k ELSE CALL dbcsr_abort(__LOCATION__, & "something wrong here... ") END IF IF (.FALSE.) THEN WRITE (*, *) 'sizes_m', my_sizes_m WRITE (*, *) 'sum(sizes_m)', SUM(my_sizes_m), ' matrix_sizes(1)', matrix_sizes(1) WRITE (*, *) 'sizes_n', my_sizes_n WRITE (*, *) 'sum(sizes_n)', SUM(my_sizes_n), ' matrix_sizes(2)', matrix_sizes(2) WRITE (*, *) 'sizes_k', my_sizes_k WRITE (*, *) 'sum(sizes_k)', SUM(my_sizes_k), ' matrix_sizes(3)', matrix_sizes(3) END IF ! ! Create the undistributed matrices. CALL dbcsr_make_random_matrix(matrix_c, my_sizes_m, my_sizes_n, "Matrix C", & sparsities(3), & mp_group, data_type=TYPE, symmetry=c_symm) IF (transa .NE. dbcsr_no_transpose) THEN CALL dbcsr_make_random_matrix(matrix_a, my_sizes_k, my_sizes_m, "Matrix A", & sparsities(1), & mp_group, data_type=TYPE, symmetry=a_symm) ELSE CALL dbcsr_make_random_matrix(matrix_a, my_sizes_m, my_sizes_k, "Matrix A", & sparsities(1), & mp_group, data_type=TYPE, symmetry=a_symm) END IF IF (transb .NE. dbcsr_no_transpose) THEN CALL dbcsr_make_random_matrix(matrix_b, my_sizes_n, my_sizes_k, "Matrix B", & sparsities(2), & mp_group, data_type=TYPE, symmetry=b_symm) ELSE CALL dbcsr_make_random_matrix(matrix_b, my_sizes_k, my_sizes_n, "Matrix B", & sparsities(2), & mp_group, data_type=TYPE, symmetry=b_symm) END IF DEALLOCATE (sizes_m, sizes_n, sizes_k) ! ! if C has a symmetry, we build it accordingly, i.e. C=A*A and C=A*(-A) IF (c_symm .NE. dbcsr_type_no_symmetry) THEN CALL dbcsr_copy(matrix_b, matrix_a) !print*, a_symm,b_symm,dbcsr_get_matrix_type(matrix_a),dbcsr_get_matrix_type(matrix_b) IF (c_symm .EQ. dbcsr_type_antisymmetric) THEN CALL dbcsr_scale(matrix_b, & alpha_scalar=dbcsr_scalar_negative( & dbcsr_scalar_one(TYPE))) END IF END IF ! ! convert the dbcsr matrices to denses a_r = dbcsr_nfullrows_total(matrix_a) a_c = dbcsr_nfullcols_total(matrix_a) b_r = dbcsr_nfullrows_total(matrix_b) b_c = dbcsr_nfullcols_total(matrix_b) c_r = dbcsr_nfullrows_total(matrix_c) c_c = dbcsr_nfullcols_total(matrix_c) CALL dbcsr_data_init(data_a) CALL dbcsr_data_init(data_b) CALL dbcsr_data_init(data_c) CALL dbcsr_data_init(data_c_dbcsr) CALL dbcsr_data_new(data_a, dbcsr_type_1d_to_2d(TYPE), data_size=a_r, data_size2=a_c) CALL dbcsr_data_new(data_b, dbcsr_type_1d_to_2d(TYPE), data_size=b_r, data_size2=b_c) CALL dbcsr_data_new(data_c, dbcsr_type_1d_to_2d(TYPE), data_size=c_r, data_size2=c_c) CALL dbcsr_data_new(data_c_dbcsr, dbcsr_type_1d_to_2d(TYPE), data_size=c_r, data_size2=c_c) CALL dbcsr_to_dense_local(matrix_a, data_a) CALL dbcsr_to_dense_local(matrix_b, data_b) CALL dbcsr_to_dense_local(matrix_c, data_c) ! ! Prepare test parameters CALL test_multiply(test_name, mp_group, mp_env, npdims, io_unit, & matrix_a, matrix_b, matrix_c, & data_a, data_b, data_c, data_c_dbcsr, & transa, transb, & alpha_obj, beta_obj, & limits, retain_sparsity) ! ! cleanup CALL dbcsr_release(matrix_a) CALL dbcsr_release(matrix_b) CALL dbcsr_release(matrix_c) CALL dbcsr_data_release(data_a) CALL dbcsr_data_release(data_b) CALL dbcsr_data_release(data_c) CALL dbcsr_data_release(data_c_dbcsr) END DO END DO END DO ! itype END DO !isymm CALL timestop(handle) END SUBROUTINE dbcsr_test_multiplies SUBROUTINE test_multiply(test_name, mp_group, mp_env, npdims, io_unit, & matrix_a, matrix_b, matrix_c, & data_a, data_b, data_c, data_c_dbcsr, & transa, transb, alpha, beta, limits, retain_sparsity) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids CHARACTER(len=*), INTENT(IN) :: test_name TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(in) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative TYPE(dbcsr_type), INTENT(in) :: matrix_a, matrix_b, matrix_c !! matrices to multiply !! matrices to multiply !! matrices to multiply TYPE(dbcsr_data_obj) :: data_a, data_b, data_c, data_c_dbcsr CHARACTER, INTENT(in) :: transa, transb TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta INTEGER, DIMENSION(6), INTENT(in) :: limits LOGICAL, INTENT(in) :: retain_sparsity CHARACTER(len=*), PARAMETER :: routineN = 'test_multiply' INTEGER :: c_a, c_b, c_c, handle, r_a, r_b, r_c INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: blk_offsets, col_dist_a, col_dist_b, & col_dist_c, row_dist_a, row_dist_b, & row_dist_c LOGICAL :: success REAL(real_8) :: occ_a, occ_b, occ_c_in, occ_c_out TYPE(dbcsr_distribution_obj) :: dist_a, dist_b, dist_c TYPE(dbcsr_type) :: m_a, m_b, m_c ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) NULLIFY (row_dist_a, col_dist_a, & row_dist_b, col_dist_b, & row_dist_c, col_dist_c) IF (debug_mod .AND. io_unit .GT. 0) THEN WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_multiply (", transa, ", ", transb, & ", ", dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ", ", dbcsr_get_matrix_type(m_c), & ") ............... !" WRITE (io_unit, *) REPEAT("*", 70) END IF ! Row & column distributions CALL dbcsr_random_dist(row_dist_a, dbcsr_nblkrows_total(matrix_a), npdims(1)) CALL dbcsr_random_dist(col_dist_a, dbcsr_nblkcols_total(matrix_a), npdims(2)) CALL dbcsr_random_dist(row_dist_b, dbcsr_nblkrows_total(matrix_b), npdims(1)) CALL dbcsr_random_dist(col_dist_b, dbcsr_nblkcols_total(matrix_b), npdims(2)) CALL dbcsr_random_dist(row_dist_c, dbcsr_nblkrows_total(matrix_c), npdims(1)) CALL dbcsr_random_dist(col_dist_c, dbcsr_nblkcols_total(matrix_c), npdims(2)) CALL dbcsr_distribution_new(dist_a, mp_env, row_dist_a, col_dist_a, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_b, mp_env, row_dist_b, col_dist_b, reuse_arrays=.TRUE.) CALL dbcsr_distribution_new(dist_c, mp_env, row_dist_c, col_dist_c, reuse_arrays=.TRUE.) ! Redistribute the matrices ! A CALL dbcsr_create(m_a, "Test for "//TRIM(dbcsr_name(matrix_a)), & dist_a, dbcsr_get_matrix_type(matrix_a), & row_blk_size_obj=matrix_a%row_blk_size, & col_blk_size_obj=matrix_a%col_blk_size, & data_type=dbcsr_get_data_type(matrix_a)) CALL dbcsr_distribution_release(dist_a) CALL dbcsr_redistribute(matrix_a, m_a) ! B CALL dbcsr_create(m_b, "Test for "//TRIM(dbcsr_name(matrix_b)), & dist_b, dbcsr_get_matrix_type(matrix_b), & row_blk_size_obj=matrix_b%row_blk_size, & col_blk_size_obj=matrix_b%col_blk_size, & data_type=dbcsr_get_data_type(matrix_b)) CALL dbcsr_distribution_release(dist_b) CALL dbcsr_redistribute(matrix_b, m_b) ! C CALL dbcsr_create(m_c, "Test for "//TRIM(dbcsr_name(matrix_c)), & dist_c, dbcsr_get_matrix_type(matrix_c), & row_blk_size_obj=matrix_c%row_blk_size, & col_blk_size_obj=matrix_c%col_blk_size, & data_type=dbcsr_get_data_type(matrix_c)) CALL dbcsr_distribution_release(dist_c) CALL dbcsr_redistribute(matrix_c, m_c) IF (.FALSE.) THEN blk_offsets => dbcsr_row_block_offsets(matrix_c) WRITE (*, *) 'row_block_offsets(matrix_c)', blk_offsets blk_offsets => dbcsr_col_block_offsets(matrix_c) WRITE (*, *) 'col_block_offsets(matrix_c)', blk_offsets END IF IF (.FALSE.) THEN CALL dbcsr_print(m_c, matlab_format=.FALSE., variable_name='c_in_') CALL dbcsr_print(m_a, matlab_format=.FALSE., variable_name='a_') CALL dbcsr_print(m_b, matlab_format=.FALSE., variable_name='b_') CALL dbcsr_print(m_c, matlab_format=.FALSE., variable_name='c_out_') END IF occ_a = dbcsr_get_occupation(m_a) occ_b = dbcsr_get_occupation(m_b) occ_c_in = dbcsr_get_occupation(m_c) ! ! Perform multiply IF (ALL(limits == 0)) THEN DBCSR_ABORT("limits shouldnt be 0") ELSE CALL dbcsr_multiply(transa, transb, alpha, & m_a, m_b, beta, m_c, & first_row=limits(1), & last_row=limits(2), & first_column=limits(3), & last_column=limits(4), & first_k=limits(5), & last_k=limits(6), & retain_sparsity=retain_sparsity) END IF occ_c_out = dbcsr_get_occupation(m_c) IF (.FALSE.) THEN PRINT *, 'retain_sparsity', retain_sparsity, occ_a, occ_b, occ_c_in, occ_c_out CALL dbcsr_print(m_a, matlab_format=.TRUE., variable_name='a_') CALL dbcsr_print(m_b, matlab_format=.TRUE., variable_name='b_') CALL dbcsr_print(m_c, matlab_format=.FALSE., variable_name='c_out_') END IF CALL dbcsr_replicate_all(m_c) CALL dbcsr_to_dense_local(m_c, data_c_dbcsr) CALL dbcsr_check_multiply(test_name, m_c, data_c_dbcsr, data_a, data_b, data_c, & transa, transb, alpha, beta, limits, retain_sparsity, io_unit, mp_group, & success) r_a = dbcsr_nfullrows_total(m_a) c_a = dbcsr_nfullcols_total(m_a) r_b = dbcsr_nfullrows_total(m_b) c_b = dbcsr_nfullcols_total(m_b) r_c = dbcsr_nfullrows_total(m_c) c_c = dbcsr_nfullcols_total(m_c) IF (io_unit .GT. 0) THEN IF (success) THEN WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_multiply (", transa, ", ", transb, & ", ", dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ", ", dbcsr_get_matrix_type(m_c), & ") ............... PASSED !" WRITE (io_unit, *) REPEAT("*", 70) ELSE WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_multiply (", transa, ", ", transb, & ", ", dbcsr_get_data_type(m_a), & ", ", dbcsr_get_matrix_type(m_a), & ", ", dbcsr_get_matrix_type(m_b), & ", ", dbcsr_get_matrix_type(m_c), & ") ... FAILED !" WRITE (io_unit, *) REPEAT("*", 70) DBCSR_ABORT('Test failed') END IF END IF CALL dbcsr_release(m_a) CALL dbcsr_release(m_b) CALL dbcsr_release(m_c) CALL timestop(handle) END SUBROUTINE test_multiply SUBROUTINE dbcsr_check_multiply(test_name, matrix_c, dense_c_dbcsr, dense_a, dense_b, dense_c, & transa, transb, alpha, beta, limits, retain_sparsity, io_unit, mp_group, & success) !! Performs a check of matrix multiplies CHARACTER(len=*), INTENT(IN) :: test_name TYPE(dbcsr_type), INTENT(IN) :: matrix_c TYPE(dbcsr_data_obj), INTENT(inout) :: dense_c_dbcsr, dense_a, dense_b, dense_c !! dense result of the dbcsr_multiply !! input dense matrices !! input dense matrices !! input dense matrices CHARACTER, INTENT(in) :: transa, transb !! transposition status !! transposition status TYPE(dbcsr_scalar_type), INTENT(in) :: alpha, beta !! coefficients for the gemm !! coefficients for the gemm INTEGER, DIMENSION(6), INTENT(in) :: limits !! limits for the gemm LOGICAL, INTENT(in) :: retain_sparsity INTEGER, INTENT(IN) :: io_unit !! io unit for printing TYPE(mp_comm_type), INTENT(IN) :: mp_group LOGICAL, INTENT(out) :: success !! if passed the check success=T CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_check_multiply' INTEGER :: a_col, a_m, a_n, a_row, b_col, b_m, b_n, b_row, c_col, c_col_size, c_row, & c_row_size, handle, i, istat, j, k, lda, ldb, ldc, lwork, m, mynode, n, numnodes CHARACTER, PARAMETER :: norm = 'I' LOGICAL :: valid REAL(real_4), ALLOCATABLE, DIMENSION(:) :: work_sp #if defined (__ACCELERATE) REAL(real_8), EXTERNAL :: clange, slamch, slange #else REAL(real_4), EXTERNAL :: clange, slamch, slange #endif REAL(real_8) :: a_norm, b_norm, c_norm_dbcsr, c_norm_in, & c_norm_out, eps, eps_norm, residual REAL(real_8), ALLOCATABLE, DIMENSION(:) :: work REAL(real_8), EXTERNAL :: dlamch, dlange, zlange CALL timeset(routineN, handle) CALL mp_environ(numnodes, mynode, mp_group) CALL dbcsr_data_get_sizes(dense_c, c_row_size, c_col_size, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") CALL dbcsr_data_get_sizes(dense_c, ldc, i, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") CALL dbcsr_data_get_sizes(dense_a, lda, i, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") CALL dbcsr_data_get_sizes(dense_b, ldb, i, valid) IF (.NOT. valid) & DBCSR_ABORT("dense matrix not valid") ! ! m = limits(2) - limits(1) + 1 n = limits(4) - limits(3) + 1 k = limits(6) - limits(5) + 1 a_row = limits(1); a_col = limits(5) b_row = limits(5); b_col = limits(3) c_row = limits(1); c_col = limits(3) ! ! IF (transA == dbcsr_no_transpose) THEN a_m = m a_n = k ELSE a_m = k a_n = m i = a_row a_row = a_col a_col = i END IF IF (transB == dbcsr_no_transpose) THEN b_m = k b_n = n ELSE b_m = n b_n = k i = b_row b_row = b_col b_col = i END IF ! ! set the size of the work array lwork = MAXVAL((/lda, ldb, ldc/)) ! ! SELECT CASE (dense_a%d%data_type) CASE (dbcsr_type_real_8_2d) ALLOCATE (work(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = dlamch('eps') a_norm = dlange(norm, a_m, a_n, dense_a%d%r2_dp(a_row, a_col), lda, work) b_norm = dlange(norm, b_m, b_n, dense_b%d%r2_dp(b_row, b_col), ldb, work) c_norm_in = dlange(norm, c_row_size, c_col_size, dense_c%d%r2_dp(1, 1), ldc, work) c_norm_dbcsr = dlange(norm, c_row_size, c_col_size, dense_c_dbcsr%d%r2_dp(1, 1), ldc, work) ! CALL dgemm(transa, transb, m, n, k, alpha%r_dp, dense_a%d%r2_dp(a_row, a_col), lda, & dense_b%d%r2_dp(b_row, b_col), ldb, beta%r_dp, dense_c%d%r2_dp(c_row, c_col), ldc) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_c, dense_c) ! c_norm_out = dlange(norm, m, n, dense_c%d%r2_dp(c_row, c_col), ldc, work) ! ! take the difference dense/sparse dense_c%d%r2_dp = dense_c%d%r2_dp - dense_c_dbcsr%d%r2_dp ! ! compute the residual residual = dlange(norm, c_row_size, c_col_size, dense_c%d%r2_dp(1, 1), ldc, work) DEALLOCATE (work) CASE (dbcsr_type_real_4_2d) ALLOCATE (work_sp(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = REAL(slamch('eps'), real_8) a_norm = slange(norm, a_m, a_n, dense_a%d%r2_sp(a_row, a_col), lda, work_sp) b_norm = slange(norm, b_m, b_n, dense_b%d%r2_sp(b_row, b_col), ldb, work_sp) c_norm_in = slange(norm, c_row_size, c_col_size, dense_c%d%r2_sp(1, 1), ldc, work_sp) c_norm_dbcsr = slange(norm, c_row_size, c_col_size, dense_c_dbcsr%d%r2_sp(1, 1), ldc, work_sp) ! IF (.FALSE.) THEN !IF (io_unit .GT. 0) THEN DO j = 1, SIZE(dense_a%d%r2_sp, 2) DO i = 1, SIZE(dense_a%d%r2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A)') 'a(', i, ',', j, ')=', dense_a%d%r2_sp(i, j), ';' END DO END DO DO j = 1, SIZE(dense_b%d%r2_sp, 2) DO i = 1, SIZE(dense_b%d%r2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A)') 'b(', i, ',', j, ')=', dense_b%d%r2_sp(i, j), ';' END DO END DO DO j = 1, SIZE(dense_c%d%r2_sp, 2) DO i = 1, SIZE(dense_c%d%r2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A)') 'c_in(', i, ',', j, ')=', dense_c%d%r2_sp(i, j), ';' END DO END DO END IF CALL sgemm(transa, transb, m, n, k, alpha%r_sp, dense_a%d%r2_sp(a_row, a_col), lda, & dense_b%d%r2_sp(b_row, b_col), ldb, beta%r_sp, dense_c%d%r2_sp(c_row, c_col), ldc) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_c, dense_c) IF (.FALSE.) THEN !IF (io_unit .GT. 0) THEN DO j = 1, SIZE(dense_c%d%r2_sp, 2) DO i = 1, SIZE(dense_c%d%r2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A)') 'c_out(', i, ',', j, ')=', dense_c%d%r2_sp(i, j), ';' END DO END DO DO j = 1, SIZE(dense_c_dbcsr%d%r2_sp, 2) DO i = 1, SIZE(dense_c_dbcsr%d%r2_sp, 1) WRITE (*, '(A,I3,A,I3,A,E15.7,A)') 'c_dbcsr(', i, ',', j, ')=', dense_c_dbcsr%d%r2_sp(i, j), ';' END DO END DO END IF ! c_norm_out = slange(norm, m, n, dense_c%d%r2_sp(c_row, c_col), ldc, work_sp) ! ! take the difference dense/sparse dense_c%d%r2_sp = dense_c%d%r2_sp - dense_c_dbcsr%d%r2_sp ! ! compute the residual residual = REAL(slange(norm, c_row_size, c_col_size, dense_c%d%r2_sp(1, 1), ldc, work_sp), real_8) DEALLOCATE (work_sp) CASE (dbcsr_type_complex_8_2d) ALLOCATE (work(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = dlamch('eps') a_norm = zlange(norm, a_m, a_n, dense_a%d%c2_dp(a_row, a_col), lda, work) b_norm = zlange(norm, b_m, b_n, dense_b%d%c2_dp(b_row, b_col), ldb, work) c_norm_in = zlange(norm, c_row_size, c_col_size, dense_c%d%c2_dp(1, 1), ldc, work) c_norm_dbcsr = zlange(norm, c_row_size, c_col_size, dense_c_dbcsr%d%c2_dp(1, 1), ldc, work) ! CALL zgemm(transa, transb, m, n, k, alpha%c_dp, dense_a%d%c2_dp(a_row, a_col), lda, & dense_b%d%c2_dp(b_row, b_col), ldb, beta%c_dp, dense_c%d%c2_dp(c_row, c_col), ldc) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_c, dense_c) ! c_norm_out = zlange(norm, m, n, dense_c%d%c2_dp(c_row, c_col), ldc, work) ! ! take the difference dense/sparse dense_c%d%c2_dp = dense_c%d%c2_dp - dense_c_dbcsr%d%c2_dp ! ! compute the residual residual = zlange(norm, c_row_size, c_col_size, dense_c%d%c2_dp(1, 1), ldc, work) DEALLOCATE (work) CASE (dbcsr_type_complex_4_2d) ALLOCATE (work_sp(lwork), STAT=istat) IF (istat /= 0) & DBCSR_ABORT("allocation problem") eps = REAL(slamch('eps'), real_8) a_norm = clange(norm, a_m, a_n, dense_a%d%c2_sp(a_row, a_col), lda, work_sp) b_norm = clange(norm, b_m, b_n, dense_b%d%c2_sp(b_row, b_col), ldb, work_sp) c_norm_in = clange(norm, c_row_size, c_col_size, dense_c%d%c2_sp(1, 1), ldc, work_sp) c_norm_dbcsr = clange(norm, c_row_size, c_col_size, dense_c_dbcsr%d%c2_sp(1, 1), ldc, work_sp) ! CALL cgemm(transa, transb, m, n, k, alpha%c_sp, dense_a%d%c2_sp(a_row, a_col), lda, & dense_b%d%c2_sp(b_row, b_col), ldb, beta%c_sp, dense_c%d%c2_sp(c_row, c_col), ldc) ! ! impose the sparsity if needed IF (retain_sparsity) CALL dbcsr_impose_sparsity(matrix_c, dense_c) ! c_norm_out = clange(norm, m, n, dense_c%d%c2_sp(c_row, c_col), ldc, work_sp) ! ! take the difference dense/sparse dense_c%d%c2_sp = dense_c%d%c2_sp - dense_c_dbcsr%d%c2_sp ! ! compute the residual residual = clange(norm, c_row_size, c_col_size, dense_c%d%c2_sp(1, 1), ldc, work_sp) DEALLOCATE (work_sp) CASE default DBCSR_ABORT("Incorrect or 1-D data type") END SELECT IF (mynode .EQ. 0) THEN eps_norm = residual/((a_norm + b_norm + c_norm_in)*REAL(n, real_8)*eps) IF (eps_norm .GT. 10.0_real_8) THEN success = .FALSE. ELSE success = .TRUE. END IF END IF ! ! synchronize the result... CALL mp_bcast(success, 0, mp_group) CALL mp_bcast(eps_norm, 0, mp_group) ! ! printing IF (io_unit .GT. 0) THEN WRITE (io_unit, *) 'test_name ', test_name ! ! check for nan or inf here IF (success) THEN WRITE (io_unit, '(A)') ' The solution is CORRECT !' ELSE WRITE (io_unit, '(A)') ' The solution is suspicious !' WRITE (io_unit, '(3(A,E12.5))') ' residual ', residual, ', a_norm ', a_norm, ', b_norm ', b_norm WRITE (io_unit, '(3(A,E12.5))') ' c_norm_in ', c_norm_in, ', c_norm_out ', c_norm_out, & ', c_norm_dbcsr ', c_norm_dbcsr WRITE (io_unit, '(A)') ' Checking the norm of the difference against reference GEMM ' WRITE (io_unit, '(A,E12.5)') ' -- ||C_dbcsr-C_dense||_oo/((||A||_oo+||B||_oo+||C||_oo).N.eps)=', & eps_norm END IF END IF CALL timestop(handle) END SUBROUTINE dbcsr_check_multiply END MODULE dbcsr_test_multiply dbcsr-2.8.0/tests/dbcsr_test_scale_by_vector.F000066400000000000000000000377121472627742600215010ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! MODULE dbcsr_test_scale_by_vector !! Tests for DBCSR scale_by_vector USE dbcsr_data_methods, ONLY: dbcsr_data_get_sizes, & dbcsr_data_init, & dbcsr_data_new, & dbcsr_data_release, & dbcsr_type_1d_to_2d USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new, & dbcsr_distribution_release USE dbcsr_kinds, ONLY: real_8 USE dbcsr_methods, ONLY: & dbcsr_get_data_type, & dbcsr_get_matrix_type, dbcsr_name, dbcsr_nblkcols_total, dbcsr_nblkrows_total, & dbcsr_nfullcols_total, dbcsr_nfullrows_total, dbcsr_release USE dbcsr_mpiwrap, ONLY: mp_environ, mp_comm_type USE dbcsr_test_methods, ONLY: dbcsr_make_random_block_sizes, & dbcsr_make_random_matrix, & dbcsr_random_dist, & dbcsr_to_dense_local USE dbcsr_transformations, ONLY: dbcsr_redistribute, & dbcsr_new_transposed USE dbcsr_types, ONLY: & dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_mp_obj, dbcsr_type, & dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric, & dbcsr_type_real_4, dbcsr_type_real_8, & dbcsr_type_complex_4, dbcsr_type_complex_8 USE dbcsr_work_operations, ONLY: dbcsr_create USE dbcsr_operations, ONLY: dbcsr_scale_by_vector USE dbcsr_dist_util, ONLY: dbcsr_checksum #include "base/dbcsr_base_uses.f90" !$ USE OMP_LIB, ONLY: omp_get_num_threads IMPLICIT NONE PRIVATE PUBLIC :: dbcsr_test_scale_by_vectors LOGICAL, PARAMETER :: debug_mod = .FALSE. CONTAINS FUNCTION dbcsr_test_scale_by_vectors(test_name, mp_group, mp_env, npdims, io_unit, & matrix_size, bs_m, bs_n, sparsity, do_exact_comparison) RESULT(success) !! Performs a variety of matrix multiplies of same matrices on different !! processor grids CHARACTER(len=*), INTENT(IN) :: test_name TYPE(mp_comm_type), INTENT(IN) :: mp_group !! MPI communicator TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(IN) :: npdims INTEGER, INTENT(IN) :: io_unit !! which unit to write to, if not negative INTEGER, DIMENSION(2), INTENT(IN) :: matrix_size !! size of matrix to test INTEGER, DIMENSION(:), INTENT(IN) :: bs_m, bs_n !! block sizes of the 2 dimension !! block sizes of the 2 dimension REAL(real_8), INTENT(IN) :: sparsity !! sparsity of the matrix to create LOGICAL, INTENT(IN) :: do_exact_comparison !! whether or not to do exact comparison for the matrix values CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_test_scale_by_vectors' CHARACTER, DIMENSION(3), PARAMETER :: symmetries = [dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_type_antisymmetric] INTEGER, DIMENSION(4), PARAMETER :: types = [dbcsr_type_real_4, dbcsr_type_real_8, dbcsr_type_complex_4, dbcsr_type_complex_8] CHARACTER :: symm INTEGER :: handle, isymm, itype, mynode, & numnodes, numthreads, type, nrows INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: sizes_m, sizes_n, sizes_1 LOGICAL :: success TYPE(dbcsr_data_obj) :: vector_data TYPE(dbcsr_type) :: matrix, vector CALL timeset(routineN, handle) NULLIFY (sizes_m, sizes_n, sizes_1) ! ! print CALL mp_environ(numnodes, mynode, mp_group) IF (io_unit > 0) THEN WRITE (io_unit, *) 'test_name ', test_name numthreads = 1 !$OMP PARALLEL !$OMP MASTER !$ numthreads = omp_get_num_threads() !$OMP END MASTER !$OMP END PARALLEL WRITE (io_unit, *) 'numthreads', numthreads WRITE (io_unit, *) 'numnodes', numnodes WRITE (io_unit, *) 'matrix_size', matrix_size WRITE (io_unit, *) 'sparsity', sparsity WRITE (io_unit, *) 'bs_m', bs_m WRITE (io_unit, *) 'bs_n', bs_n END IF success = .TRUE. ! ! ! loop over symmetry DO isymm = 1, SIZE(symmetries) symm = symmetries(isymm) IF (matrix_size(1) /= matrix_size(2) .AND. symm /= dbcsr_type_no_symmetry) & CYCLE ! ! loop over types DO itype = 1, SIZE(types) type = types(itype) ! ! Create the row/column block sizes. CALL dbcsr_make_random_block_sizes(sizes_m, matrix_size(1), bs_m) CALL dbcsr_make_random_block_sizes(sizes_n, matrix_size(2), bs_n) ALLOCATE (sizes_1(1)) sizes_1 = 1 ! ! Create the undistributed matrices. CALL dbcsr_make_random_matrix(matrix, sizes_m, sizes_n, "Matrix", & sparsity, mp_group, data_type=type, symmetry=symm) ! ! Use a very skinny matrix to generate our test data CALL dbcsr_make_random_matrix(vector, sizes_n, sizes_1, "Vector", 0.0_real_8, mp_group, data_type=type) DEALLOCATE (sizes_m, sizes_n, sizes_1) ! ! Densify the the vector nrows = dbcsr_nfullrows_total(vector) CALL dbcsr_data_init(vector_data) CALL dbcsr_data_new(vector_data, type, data_size=nrows) CALL dbcsr_to_dense_local(vector, vector_data) IF (debug_mod .AND. io_unit > 0) THEN CALL write_1d_data_obj(io_unit, vector_data) CALL write_matrix_dense(io_unit, matrix) END IF ! ! Prepare test parameters success = test_scale_by_vector(mp_env, npdims, matrix, vector_data, do_exact_comparison) .AND. success IF (io_unit > 0) THEN IF (success) THEN WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_scale_by_vector (", & dbcsr_get_data_type(matrix), & dbcsr_get_matrix_type(matrix), & do_exact_comparison, & ") ............... PASSED !" WRITE (io_unit, *) REPEAT("*", 70) ELSE WRITE (io_unit, *) REPEAT("*", 70) WRITE (io_unit, *) " -- TESTING dbcsr_scale_by_vector (", & dbcsr_get_data_type(matrix), & dbcsr_get_matrix_type(matrix), & do_exact_comparison, & ") ............... FAILED !" WRITE (io_unit, *) REPEAT("*", 70) END IF END IF ! ! cleanup CALL dbcsr_release(matrix) CALL dbcsr_release(vector) CALL dbcsr_data_release(vector_data) END DO ! itype END DO !isymm CALL timestop(handle) END FUNCTION SUBROUTINE write_1d_data_obj(io_unit, vector) INTEGER, INTENT(IN) :: io_unit TYPE(dbcsr_data_obj), INTENT(IN) :: vector INTEGER :: i, sz LOGICAL :: valid CALL dbcsr_data_get_sizes(vector, sz, valid) IF (.NOT. valid) & RETURN SELECT CASE (vector%d%data_type) CASE (dbcsr_type_real_4) WRITE (io_unit, "(A,I3)") "Vector dbcsr_type_real_4, size:", sz DO i = 1, SIZE(vector%d%r_sp) WRITE (io_unit, '(T2,A,I3,A,E15.7,A)') 'vector(', i, ')=', vector%d%r_sp(i), ';' END DO CASE (dbcsr_type_real_8) WRITE (io_unit, "(A,I3)") "Vector dbcsr_type_real_8, size:", sz DO i = 1, SIZE(vector%d%r_dp) WRITE (io_unit, '(T2,A,I3,A,E15.7,A)') 'vector(', i, ')=', vector%d%r_dp(i), ';' END DO CASE (dbcsr_type_complex_4) WRITE (io_unit, "(A,I3)") "Vector dbcsr_type_complex_4, size:", sz DO i = 1, SIZE(vector%d%c_sp) WRITE (io_unit, '(T2,A,I3,A,E15.7,SP,E15.7,"i",A)') 'vector(', i, ')=', vector%d%c_sp(i), ';' END DO CASE (dbcsr_type_complex_8) WRITE (io_unit, "(A,I3)") "Vector dbcsr_type_complex_8, size:", sz DO i = 1, SIZE(vector%d%c_dp) WRITE (io_unit, '(T2,A,I3,A,E15.7,SP,E15.7,"i",A)') 'vector(', i, ')=', vector%d%c_dp(i), ';' END DO END SELECT END SUBROUTINE SUBROUTINE write_matrix_dense(io_unit, matrix) INTEGER, INTENT(IN) :: io_unit TYPE(dbcsr_type), INTENT(IN) :: matrix TYPE(dbcsr_data_obj) :: mdata INTEGER :: i, j, sz(2) LOGICAL :: valid CALL dbcsr_data_init(mdata) CALL dbcsr_data_new(mdata, dbcsr_type_1d_to_2d(matrix%data_type), & data_size=dbcsr_nfullrows_total(matrix), data_size2=dbcsr_nfullcols_total(matrix)) CALL dbcsr_to_dense_local(matrix, mdata) CALL dbcsr_data_get_sizes(mdata, sz, valid) IF (.NOT. valid) & CALL dbcsr_abort(__LOCATION__, & "densification failed?!") SELECT CASE (matrix%data_type) CASE (dbcsr_type_real_4) WRITE (io_unit, "(A,I3,I3)") "Matrix dbcsr_type_real_4, size:", sz DO j = 1, SIZE(mdata%d%r2_sp, 2) DO i = 1, SIZE(mdata%d%r2_sp, 1) WRITE (io_unit, '(T2,A,I3,A,I3,A,E15.7,A)') 'matrix(', i, ',', j, ')=', mdata%d%r2_sp(i, j), ';' END DO END DO CASE (dbcsr_type_real_8) WRITE (io_unit, "(A,I3,I3)") "Matrix dbcsr_type_real_8, size:", sz DO j = 1, SIZE(mdata%d%r2_dp, 2) DO i = 1, SIZE(mdata%d%r2_dp, 1) WRITE (io_unit, '(T2,A,I3,A,I3,A,E15.7,A)') 'matrix(', i, ',', j, ')=', mdata%d%r2_dp(i, j), ';' END DO END DO CASE (dbcsr_type_complex_4) WRITE (io_unit, "(A,I3,I3)") "Matrix dbcsr_type_complex_4, size:", sz DO j = 1, SIZE(mdata%d%c2_sp, 2) DO i = 1, SIZE(mdata%d%c2_sp, 1) WRITE (io_unit, '(T2,A,I3,A,I3,A,E15.7,SP,E15.7,"i",A)') 'matrix(', i, ',', j, ')=', mdata%d%c2_sp(i, j), ';' END DO END DO CASE (dbcsr_type_complex_8) WRITE (io_unit, "(A,I3,I3)") "Matrix dbcsr_type_complex_8, size:", sz DO j = 1, SIZE(mdata%d%c2_dp, 2) DO i = 1, SIZE(mdata%d%c2_dp, 1) WRITE (io_unit, '(T2,A,I3,A,I3,A,E15.7,SP,E15.7,"i",A)') 'matrix(', i, ',', j, ')=', mdata%d%c2_dp(i, j), ';' END DO END DO END SELECT CALL dbcsr_data_release(mdata) END SUBROUTINE FUNCTION test_scale_by_vector(mp_env, npdims, matrix, vector, do_exact_comparison) RESULT(res) !! Performs T(v * T(M)) == M*v TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env INTEGER, DIMENSION(2), INTENT(IN) :: npdims !! processor grid TYPE(dbcsr_type), INTENT(IN) :: matrix !! matrix to scale TYPE(dbcsr_data_obj), INTENT(IN) :: vector !! scaling vector LOGICAL, INTENT(IN) :: do_exact_comparison !! whether to do an exact comparison (via densification) INTEGER :: handle INTEGER, DIMENSION(:), POINTER, CONTIGUOUS :: col_dist, row_dist TYPE(dbcsr_distribution_obj) :: dist TYPE(dbcsr_type) :: matrix_right, matrix_left, matrix_left_transposed LOGICAL :: res CHARACTER(len=*), PARAMETER :: routineN = 'test_scale_by_vector' CALL timeset(routineN, handle) NULLIFY (row_dist, col_dist) ! Row & column distributions CALL dbcsr_random_dist(row_dist, dbcsr_nblkrows_total(matrix), npdims(1)) CALL dbcsr_random_dist(col_dist, dbcsr_nblkcols_total(matrix), npdims(2)) CALL dbcsr_distribution_new(dist, mp_env, row_dist, col_dist, reuse_arrays=.TRUE.) ! Create redistributed matrix CALL dbcsr_create(matrix_right, "RHS Test for "//TRIM(dbcsr_name(matrix)), & dist, dbcsr_get_matrix_type(matrix), & row_blk_size_obj=matrix%row_blk_size, & col_blk_size_obj=matrix%col_blk_size, & data_type=dbcsr_get_data_type(matrix)) CALL dbcsr_distribution_release(dist) CALL dbcsr_redistribute(matrix, matrix_right) CALL dbcsr_new_transposed(matrix_left, matrix_right) ! ! Perform scaling, once from right, once from left CALL dbcsr_scale_by_vector(matrix_right, vector, side="right") CALL dbcsr_scale_by_vector(matrix_left, vector, side="left") ! for the comparison we need the transposed LHS again CALL dbcsr_new_transposed(matrix_left_transposed, matrix_left) ! now compare either exactly via densification or less exactly via checksums IF (do_exact_comparison) THEN BLOCK TYPE(dbcsr_data_obj) :: mdata_left, mdata_right CALL dbcsr_data_init(mdata_left) CALL dbcsr_data_new(mdata_left, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix_left_transposed)), & data_size=dbcsr_nfullrows_total(matrix_left_transposed), & data_size2=dbcsr_nfullcols_total(matrix_left_transposed)) CALL dbcsr_to_dense_local(matrix_left_transposed, mdata_left) CALL dbcsr_data_init(mdata_right) CALL dbcsr_data_new(mdata_right, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix_right)), & data_size=dbcsr_nfullrows_total(matrix_right), data_size2=dbcsr_nfullcols_total(matrix_right)) CALL dbcsr_to_dense_local(matrix_right, mdata_right) SELECT CASE (dbcsr_get_data_type(matrix_right)) CASE (dbcsr_type_real_4) res = ALL(ABS(mdata_right%d%r2_sp - mdata_left%d%r2_sp) < 1.0D-5) CASE (dbcsr_type_real_8) res = ALL(ABS(mdata_right%d%r2_dp - mdata_left%d%r2_dp) < 1.0D-5) CASE (dbcsr_type_complex_4) res = ALL(ABS(mdata_right%d%c2_sp - mdata_left%d%c2_sp) < 1.0D-5) CASE (dbcsr_type_complex_8) res = ALL(ABS(mdata_right%d%c2_dp - mdata_left%d%c2_dp) < 1.0D-5) END SELECT CALL dbcsr_data_release(mdata_left) CALL dbcsr_data_release(mdata_right) END BLOCK ELSE ! ! Calculate checksums and set result res = ABS(dbcsr_checksum(matrix_right, pos=.TRUE.) - dbcsr_checksum(matrix_left_transposed, pos=.TRUE.)) < 1.0D-5 END IF CALL dbcsr_release(matrix_left) CALL dbcsr_release(matrix_left_transposed) CALL dbcsr_release(matrix_right) CALL timestop(handle) END FUNCTION END MODULE dbcsr-2.8.0/tests/dbcsr_unittest1.F000066400000000000000000000440361472627742600172340ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_unittest_1 !! Tests for DBCSR operations: !! add, multiply and multiply-ghost USE dbcsr_kinds, ONLY: dp USE dbcsr_lib, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_cart_rank, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_test_add, ONLY: dbcsr_test_adds USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed USE dbcsr_test_multiply, ONLY: dbcsr_test_multiplies USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER :: numnodes, mynode, & prow, pcol, io_unit, handle INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_mp_obj) :: mp_env TYPE(mp_comm_type) :: mp_comm, group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_unittest' !*************************************************************************************** ! initialize mpi CALL mp_world_init(mp_comm) ! setup the mp environment npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) CALL mp_environ(numnodes, mynode, group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) DEALLOCATE (pgrid) ! set standard output parameters io_unit = 0 IF (mynode .EQ. 0) io_unit = default_output_unit ! initialize libdbcsr CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) ! initialize libdbcsr errors CALL timeset(routineN, handle) CALL dbcsr_reset_randmat_seed() ! run tests ! add ----------------------------------------------------------------------- CALL dbcsr_test_adds("add_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 25/), & sparsities=(/0.7_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 1.0_dp, dp), beta=CMPLX(2.0_dp, 2.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2, 1, 3/), & limits=(/1, 50, 1, 25/)) CALL dbcsr_test_adds("add_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50/), & sparsities=(/0.4_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(3.0_dp, 2.0_dp, dp), beta=CMPLX(4.0_dp, 0.5_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), & limits=(/1, 50, 1, 50/)) ! multiply ------------------------------------------------------------------ CALL dbcsr_test_multiplies("multiply_ALPHA", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(-3.0_dp, -4.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), & limits=(/2, 6, 3, 7, 6, 7/)) CALL dbcsr_test_multiplies("multiply_BETA", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(3.0_dp, -2.0_dp, dp), & bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), & limits=(/2, 6, 3, 7, 6, 7/)) CALL dbcsr_test_multiplies("multiply_LIMITS_COL_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 20, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_COL_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 9, 18, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_COL_3", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 9, 18, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_COL_4", & group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 25, 9, 18, 1, 75/)) CALL dbcsr_test_multiplies("multiply_LIMITS_K_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 50, 1, 20/)) CALL dbcsr_test_multiplies("multiply_LIMITS_K_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 50, 9, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_K_3", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 50, 9, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_K_4", & group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 25, 1, 50, 9, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/9, 18, 11, 20, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 9, 10, 11, 20/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_3", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/9, 20, 1, 50, 11, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_4", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/11, 20, 11, 20, 13, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_5", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/11, 20, 11, 20, 13, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_6", & group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/11, 20, 11, 20, 13, 18/)) CALL dbcsr_test_multiplies("multiply_LIMITS_MIX_7", & group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 1.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2, 1, 3/), bs_k=(/1, 3, 1, 2, 1, 0/), & limits=(/11, 20, 11, 20, 6, 10/)) CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 20, 1, 50, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/9, 18, 1, 50, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_3", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/9, 18, 1, 50, 1, 50/)) CALL dbcsr_test_multiplies("multiply_LIMITS_ROW_4", & group, mp_env, npdims, io_unit, matrix_sizes=(/25, 50, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/9, 18, 1, 50, 1, 75/)) CALL dbcsr_test_multiplies("multiply_RT", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 50, 1, 50/)) CALL dbcsr_test_multiplies("multiply_SQ", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 50/), & sparsities=(/0.0_dp, 0.0_dp, 0.0_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 50, 1, 50, 1, 50/)) ! multiply-ghost ------------------------------------------------------------ CALL dbcsr_test_multiplies("ub2", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4/), & limits=(/2, 6, 3, 7, 6, 7/)) CALL dbcsr_test_multiplies("ub-k-ghost", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4/), bs_n=(/1, 4/), bs_k=(/1, 4, 1, 0/), & limits=(/2, 6, 3, 7, 2, 7/)) CALL dbcsr_test_multiplies("ub-m-ghost", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4, 1, 0/), bs_n=(/1, 4/), bs_k=(/1, 4/), & limits=(/2, 6, 3, 7, 2, 7/)) CALL dbcsr_test_multiplies("ub-mnk-ghost", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4, 1, 0/), bs_n=(/1, 4, 1, 0/), bs_k=(/1, 4, 1, 0/), & limits=(/2, 6, 3, 7, 2, 7/)) CALL dbcsr_test_multiplies("ub-n-ghost", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4/), bs_n=(/1, 4, 1, 0/), bs_k=(/1, 4/), & limits=(/2, 6, 3, 7, 2, 7/)) CALL dbcsr_test_multiplies("ub", & group, mp_env, npdims, io_unit, matrix_sizes=(/20, 20, 20/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.TRUE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 2/), bs_n=(/1, 2/), bs_k=(/1, 2/), & limits=(/1, 20, 1, 20, 9, 18/)) ! end of test cases --------------------------------------------------------- CALL timestop(handle) ! clean mp environment CALL dbcsr_mp_release(mp_env) ! finalize mpi CALL mp_comm_free(group) call dbcsr_print_statistics(.true.) ! finalize libdbcsr CALL dbcsr_finalize_lib() CALL mp_world_finalize() END PROGRAM dbcsr_unittest_1 dbcsr-2.8.0/tests/dbcsr_unittest2.F000066400000000000000000000127271472627742600172370ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_unittest_2 !! Tests for DBCSR multiply: !! large blocks (block size=100) !! and rectangular matrices (block size=5) USE dbcsr_kinds, ONLY: dp USE dbcsr_lib, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_cart_rank, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed USE dbcsr_test_multiply, ONLY: dbcsr_test_multiplies USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER :: numnodes, mynode, & prow, pcol, io_unit, handle INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_mp_obj) :: mp_env TYPE(mp_comm_type) :: mp_comm, group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_unittest' !*************************************************************************************** ! initialize mpi CALL mp_world_init(mp_comm) ! setup the mp environment npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) CALL mp_environ(numnodes, mynode, group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) DEALLOCATE (pgrid) ! set standard output parameters io_unit = 0 IF (mynode .EQ. 0) io_unit = default_output_unit ! initialize libdbcsr CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) ! initialize libdbcsr errors CALL timeset(routineN, handle) CALL dbcsr_reset_randmat_seed() ! run tests ! multiply ------------------------------------------------------------------ ! Large Blocks CALL dbcsr_test_multiplies("large_blocks_1", & group, mp_env, npdims, io_unit, matrix_sizes=(/500, 500, 500/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 100/), bs_n=(/1, 100/), bs_k=(/1, 100/), & limits=(/1, 500, 1, 500, 1, 500/)) CALL dbcsr_test_multiplies("large_blocks_2", & group, mp_env, npdims, io_unit, matrix_sizes=(/500, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 100/), bs_n=(/1, 10/), bs_k=(/1, 10/), & limits=(/1, 500, 1, 50, 1, 50/)) ! Rectangular matrices CALL dbcsr_test_multiplies("rectangular_matrix_M", & group, mp_env, npdims, io_unit, matrix_sizes=(/500, 50, 50/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 5/), bs_n=(/1, 5/), bs_k=(/1, 5/), & limits=(/1, 500, 1, 50, 1, 50/)) CALL dbcsr_test_multiplies("rectangular_matrix_K", & group, mp_env, npdims, io_unit, matrix_sizes=(/50, 50, 500/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 5/), bs_n=(/1, 5/), bs_k=(/1, 5/), & limits=(/1, 50, 1, 50, 1, 500/)) ! end of test cases --------------------------------------------------------- ! finalize libdbcsr errors CALL timestop(handle) ! clean mp environment CALL dbcsr_mp_release(mp_env) ! finalize mpi CALL mp_comm_free(group) call dbcsr_print_statistics(.true.) ! finalize libdbcsr CALL dbcsr_finalize_lib() CALL mp_world_finalize() END PROGRAM dbcsr_unittest_2 dbcsr-2.8.0/tests/dbcsr_unittest3.F000066400000000000000000000160641472627742600172360ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_unittest_3 !! Tests for DBCSR multiply: !! various block sizes that are run by the libsmm_acc GPU backend if !! DBCSR is compiled with GPU support. USE dbcsr_kinds, ONLY: dp USE dbcsr_lib, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_cart_rank, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed USE dbcsr_test_multiply, ONLY: dbcsr_test_multiplies USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER :: numnodes, mynode, & prow, pcol, io_unit, handle INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_mp_obj) :: mp_env TYPE(mp_comm_type) :: mp_comm, group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_unittest' !*************************************************************************************** ! initialize mpi CALL mp_world_init(mp_comm) ! setup the mp environment npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) CALL mp_environ(numnodes, mynode, group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) DEALLOCATE (pgrid) ! set standard output parameters io_unit = 0 IF (mynode .EQ. 0) io_unit = default_output_unit ! initialize libdbcsr CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) ! initialize libdbcsr errors CALL timeset(routineN, handle) CALL dbcsr_reset_randmat_seed() ! run tests ! multiply ------------------------------------------------------------------ CALL dbcsr_test_multiplies("blocks_1_3_4", & group, mp_env, npdims, io_unit, matrix_sizes=(/496, 48, 48/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 1, 1, 3, 1, 4/), bs_n=(/1, 1, 1, 3, 1, 4/), bs_k=(/1, 1, 1, 3, 1, 4/), & limits=(/1, 496, 1, 48, 1, 48/)) CALL dbcsr_test_multiplies("blocks_4_5_7", & group, mp_env, npdims, io_unit, matrix_sizes=(/496, 48, 48/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4, 1, 5, 1, 7/), bs_n=(/1, 4, 1, 5, 1, 7/), bs_k=(/1, 4, 1, 5, 1, 7/), & limits=(/1, 496, 1, 48, 1, 48/)) CALL dbcsr_test_multiplies("blocks_5_8_9", & group, mp_env, npdims, io_unit, matrix_sizes=(/506, 44, 44/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 5, 1, 8, 1, 9/), bs_n=(/1, 5, 1, 8, 1, 9/), bs_k=(/1, 5, 1, 8, 1, 9/), & limits=(/1, 506, 1, 44, 1, 44/)) CALL dbcsr_test_multiplies("blocks_4_13_25", & group, mp_env, npdims, io_unit, matrix_sizes=(/504, 42, 42/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 4, 1, 13, 1, 25/), bs_n=(/1, 4, 1, 13, 1, 25/), bs_k=(/1, 4, 1, 13, 1, 25/), & limits=(/1, 504, 1, 42, 1, 42/)) CALL dbcsr_test_multiplies("blocks_14_29_32", & group, mp_env, npdims, io_unit, matrix_sizes=(/525, 75, 75/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 14, 1, 29, 1, 32/), bs_n=(/1, 14, 1, 29, 1, 32/), bs_k=(/1, 14, 1, 29, 1, 32/), & limits=(/1, 525, 1, 75, 1, 75/)) CALL dbcsr_test_multiplies("blocks_H2O", & group, mp_env, npdims, io_unit, matrix_sizes=(/552, 46, 46/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 23/), bs_n=(/1, 23/), bs_k=(/1, 23/), & limits=(/1, 552, 1, 46, 1, 46/)) CALL dbcsr_test_multiplies("blocks_45_67_78", & group, mp_env, npdims, io_unit, matrix_sizes=(/570, 190, 190/), & sparsities=(/0.5_dp, 0.5_dp, 0.5_dp/), retain_sparsity=.FALSE., & alpha=CMPLX(1.0_dp, 0.0_dp, dp), beta=CMPLX(0.0_dp, 0.0_dp, dp), & bs_m=(/1, 45, 1, 67, 1, 78/), bs_n=(/1, 45, 1, 67, 1, 78/), bs_k=(/1, 45, 1, 67, 1, 78/), & limits=(/1, 570, 1, 190, 1, 190/)) ! end of test cases --------------------------------------------------------- ! finalize libdbcsr errors CALL timestop(handle) ! clean mp environment CALL dbcsr_mp_release(mp_env) ! finalize mpi CALL mp_comm_free(group) call dbcsr_print_statistics(.true.) ! finalize libdbcsr CALL dbcsr_finalize_lib() CALL mp_world_finalize() END PROGRAM dbcsr_unittest_3 dbcsr-2.8.0/tests/dbcsr_unittest4.F000066400000000000000000000107511472627742600172340ustar00rootroot00000000000000!--------------------------------------------------------------------------------------------------! ! Copyright (C) by the DBCSR developers group - All rights reserved ! ! This file is part of the DBCSR library. ! ! ! ! For information on the license, see the LICENSE file. ! ! For further information please visit https://dbcsr.cp2k.org ! ! SPDX-License-Identifier: GPL-2.0+ ! !--------------------------------------------------------------------------------------------------! PROGRAM dbcsr_unittest !! Tests for DBCSR operations USE dbcsr_kinds, ONLY: dp USE dbcsr_lib, ONLY: dbcsr_finalize_lib, & dbcsr_init_lib, & dbcsr_print_statistics USE dbcsr_machine, ONLY: default_output_unit USE dbcsr_mp_methods, ONLY: dbcsr_mp_new, & dbcsr_mp_release USE dbcsr_mpiwrap, ONLY: mp_cart_create, & mp_cart_rank, & mp_comm_free, & mp_environ, & mp_world_finalize, & mp_world_init, mp_comm_type USE dbcsr_test_add, ONLY: dbcsr_test_adds USE dbcsr_test_methods, ONLY: dbcsr_reset_randmat_seed USE dbcsr_test_scale_by_vector, ONLY: dbcsr_test_scale_by_vectors USE dbcsr_types, ONLY: dbcsr_mp_obj #include "base/dbcsr_base_uses.f90" IMPLICIT NONE INTEGER :: numnodes, mynode, & prow, pcol, io_unit, handle INTEGER, DIMENSION(2) :: npdims, myploc INTEGER, DIMENSION(:, :), POINTER :: pgrid TYPE(dbcsr_mp_obj) :: mp_env LOGICAL :: success TYPE(mp_comm_type) :: mp_comm, group CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_unittest' ! initialize mpi CALL mp_world_init(mp_comm) ! setup the mp environment npdims(:) = 0 CALL mp_cart_create(mp_comm, 2, npdims, myploc, group) CALL mp_environ(numnodes, mynode, group) ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 CALL mp_cart_rank(group, (/prow, pcol/), pgrid(prow, pcol)) END DO END DO CALL dbcsr_mp_new(mp_env, group, pgrid, mynode, numnodes, & myprow=myploc(1), mypcol=myploc(2)) DEALLOCATE (pgrid) ! set standard output parameters io_unit = 0 IF (mynode .EQ. 0) io_unit = default_output_unit ! initialize DBCSR CALL dbcsr_init_lib(mp_comm%get_handle(), io_unit) ! start measuring the complete test CALL timeset(routineN, handle) CALL dbcsr_reset_randmat_seed() ! run tests success = .TRUE. success = dbcsr_test_scale_by_vectors("scale_by_vector_symmetric", & group, mp_env, npdims, io_unit, matrix_size=[20, 20], & sparsity=0.5_dp, bs_m=[1, 4], bs_n=[1, 4], do_exact_comparison=.FALSE.) & .AND. success ! specific reproducers of https://github.com/cp2k/dbcsr/issues/362 ! the first one gives wrong results when scaling success = dbcsr_test_scale_by_vectors("scale_by_vector_asymm_exact1", & group, mp_env, npdims, io_unit, matrix_size=[30, 20], & sparsity=0.0_dp, bs_m=[1, 4], bs_n=[1, 4], do_exact_comparison=.TRUE.) & .AND. success ! the second one triggers segfaults without the fix success = dbcsr_test_scale_by_vectors("scale_by_vector_asymm_exact2", & group, mp_env, npdims, io_unit, matrix_size=[20, 30], & sparsity=0.0_dp, bs_m=[1, 4], bs_n=[1, 4], do_exact_comparison=.TRUE.) & .AND. success CALL timestop(handle) ! clean mp environment CALL dbcsr_mp_release(mp_env) ! finalize mpi CALL mp_comm_free(group) call dbcsr_print_statistics(.true.) ! finalize libdbcsr CALL dbcsr_finalize_lib() CALL mp_world_finalize() ! finalize libdbcsr errors IF (.NOT. success) & ERROR STOP "one or more tests failed" END PROGRAM dbcsr_unittest dbcsr-2.8.0/tests/generate_libsmm_acc_timer_multiply.py000077500000000000000000000122301472627742600234560ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import os import random import json import argparse def format_to_cpp(kernels): """Given a list of kernels represented as dictionaries, return a string representing them as C++ vector of vectors using initializer lists""" kernels = sorted(kernels, key=lambda k: (k["m"], k["n"], k["k"])) out = "" init_list_line = " {{{m:>2}, {n:>2}, {k:>2}}},\n" for k in kernels: out += init_list_line.format(m=k["m"], n=k["n"], k=k["k"]) return out # =============================================================================== def main( dbcsr_base_dir, libsmm_acc_base_dir, test_template_dir, test_output_dir, gpu_version, nsamples, ): """ Generate a performance test of libsmm_acc in the form of a CUDA or HIP file, using libsmm_acc_timer_multiply.cpp.template as a template """ # Read parameter file print("GPU version: {}".format(gpu_version)) param_fn = os.path.join( libsmm_acc_base_dir, os.path.join("parameters", "parameters_{}.json".format(gpu_version)), ) with open(param_fn, "r") as f: all_kernels = json.load(f) # Get the autotuned kernels to test autotuned_kernels = [k for k in all_kernels if k["source"] == "autotuned"] print("Found {:,} autotuned kernels".format(len(autotuned_kernels))) kernels_to_print_autotuned = format_to_cpp(autotuned_kernels) # Get the non-autotuned kernels to test predicted_kernels = [k for k in all_kernels if k["source"] != "autotuned"] print("Found {:,} predicted kernels".format(len(predicted_kernels))) num_predicted_kernels = len(predicted_kernels) if num_predicted_kernels > 0: if nsamples >= num_predicted_kernels: nsamples = num_predicted_kernels kernels_to_test_predicted = random.sample(predicted_kernels, nsamples) kernels_to_print_predicted = format_to_cpp(kernels_to_test_predicted) else: kernels_to_test_predicted = list() kernels_to_print_predicted = "" # Print to test file file_template = os.path.join( test_template_dir, "libsmm_acc_timer_multiply.cpp.template" ) file_generate = os.path.join(test_output_dir, "libsmm_acc_timer_multiply.cpp") with open(file_template, "r") as f: test = f.read() test = test.replace( "[[AUTOTUNED_KERNELS_HERE]]", kernels_to_print_autotuned.lstrip() ) test = test.replace( "[[PREDICTED_KERNELS_HERE]]", kernels_to_print_predicted.lstrip() ) with open(file_generate, "w") as f: f.write(test) print( "Wrote {:,} test kernels to {}".format( len(autotuned_kernels + kernels_to_test_predicted), file_generate ) ) # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Generate a performance test of libsmm_acc in the form of a CUDA or HIP file, using libsmm_acc_timer_multiply.cpp.template as a template """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument( "-f", "--base_dir", metavar="DBCSRHOME", default="", help="DBCSR base directory" ) parser.add_argument( "-o", "--out_dir", metavar="OUTDIR", default="tests", help="Directory in which to write the generated test files. Expressed relatively to base_dir", ) parser.add_argument( "-g", "--gpu_version", metavar="GPU_VERSION", default="P100", help="GPU card version, used to select the appropriate libsmm_acc parameters file", ) parser.add_argument( "-n", "--nsamples", default=1000, help=( "Number of samples from the matrix sizes space 4 <= m,n,k <= 45 (except autotuned kernels)" " to sample for performance testing" ), ) args = parser.parse_args() # Folders in/to which to read/write files libsmm_acc_base_dir = os.path.join(args.base_dir, "src/acc/libsmm_acc") test_template_dir = os.path.join(args.base_dir, "tests") test_output_dir = os.path.join(args.base_dir, args.out_dir) main( args.base_dir, libsmm_acc_base_dir, test_template_dir, test_output_dir, args.gpu_version, args.nsamples, ) dbcsr-2.8.0/tests/generate_libsmm_acc_unittest_multiply.py000077500000000000000000000115361472627742600242250ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- #################################################################################################### # Copyright (C) by the DBCSR developers group - All rights reserved # # This file is part of the DBCSR library. # # # # For information on the license, see the LICENSE file. # # For further information please visit https://dbcsr.cp2k.org # # SPDX-License-Identifier: GPL-2.0+ # #################################################################################################### import os import random import json import argparse def format_to_cpp(kernels): """Given a list of kernels represented as dictionaries, return a string representing them as C++ vector of vectors using initializer lists""" kernels = sorted(kernels, key=lambda k: (k["m"], k["n"], k["k"])) out = "" init_list_line = " {{{m:>2}, {n:>2}, {k:>2}}},\n" for k in kernels: out += init_list_line.format(m=k["m"], n=k["n"], k=k["k"]) return out # =============================================================================== def main( dbcsr_base_dir, libsmm_acc_base_dir, test_template_dir, test_output_dir, gpu_version, nsamples, ): """ Generate a performance test of libsmm_acc in the form of a CUDA or HIP file, using libsmm_acc_unittest_multiply.cpp.template as a template """ # Read parameter file print("GPU version: {}".format(gpu_version)) param_fn = os.path.join( libsmm_acc_base_dir, os.path.join("parameters", "parameters_{}.json".format(gpu_version)), ) with open(param_fn, "r") as f: all_kernels = json.load(f) # Get the autotuned kernels to test autotuned_kernels = [k for k in all_kernels if k["source"] == "autotuned"] print("Found {:,} autotuned kernels".format(len(autotuned_kernels))) # Get the non-autotuned kernels to test predicted_kernels = [k for k in all_kernels if k["source"] != "autotuned"] print("Found {:,} predicted kernels".format(len(predicted_kernels))) num_predicted_kernels = len(predicted_kernels) if num_predicted_kernels > 0: if nsamples >= num_predicted_kernels: nsamples = num_predicted_kernels kernels_to_test_predicted = random.sample(predicted_kernels, nsamples) else: kernels_to_test_predicted = list() kernels_to_print = format_to_cpp(autotuned_kernels + kernels_to_test_predicted) # Print to test file file_template = os.path.join( test_template_dir, "libsmm_acc_unittest_multiply.cpp.template" ) file_generate = os.path.join(test_output_dir, "libsmm_acc_unittest_multiply.cpp") with open(file_template, "r") as f: test = f.read() test = test.replace("[[UNITTEST_KERNELS_HERE]]", kernels_to_print.lstrip()) with open(file_generate, "w") as f: f.write(test) print("Wrote {:,} test kernels to {}".format(len(kernels_to_print), file_generate)) # =============================================================================== if __name__ == "__main__": parser = argparse.ArgumentParser( description=""" Generate a performance test of libsmm_acc in the form of a CUDA or HIP file, using libsmm_acc_unittest_multiply.cpp.template as a template """, formatter_class=argparse.ArgumentDefaultsHelpFormatter, ) parser.add_argument( "-f", "--base_dir", metavar="DBCSRHOME", default="", help="DBCSR base directory" ) parser.add_argument( "-o", "--out_dir", metavar="OUTDIR", default="./tests", help="Directory in which to write the generated test files", ) parser.add_argument( "-g", "--gpu_version", metavar="GPU_VERSION", default="P100", help="GPU card version, used to select the appropriate libsmm_acc parameters file", ) parser.add_argument( "-n", "--nsamples", default=1000, help=( "Number of samples from the matrix sizes space 4 <= m,n,k <= 45 (except autotuned kernels)" " to sample for performance testing" ), ) args = parser.parse_args() # Folders in/to which to read/write files libsmm_acc_base_dir = os.path.join(args.base_dir, "src/acc/libsmm_acc/") test_template_dir = os.path.join(args.base_dir, "tests") test_output_dir = os.path.join(args.base_dir, args.out_dir) main( args.base_dir, libsmm_acc_base_dir, test_template_dir, test_output_dir, args.gpu_version, args.nsamples, ) dbcsr-2.8.0/tests/input.perf000066400000000000000000000026621472627742600160240ustar00rootroot00000000000000# Template Input File for DBCSR Performance Driver # ----------------------------------------------------------------------- # npcols MPI grid # - 0 leaves MPI to find the best grid. # - Note that the total number of processors must be divisible per npcols 0 # use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 1000 1000 1000 # sparsity (matrix A, matrix B, matrix C) 0.0d0 0.0d0 0.0d0 # transposes N N # symmetries N N N # data type # - 3: double # - other types, see "Type definitions" in dbcsr/src/data/dbcsr_data_types.F 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits # - 0 means full size # - row # -- limRowL (First full row of limiting submatrix) 0 # -- limRowU 0 # - col # -- limColL (First full col of limiting submatrix) 0 # -- limColU 0 # - k # -- limKL first full col of imiting inner product) 0 # -- limKU 0 # retain sparsity (T/F) F # number of repetitions 1 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) # - this configuration, eg, will generate blocks of # - size 5 in the m-dimension 1 5 # - this configuration would generate a block of # - size 5 followed by 2 blocks of size 3 in the m-dimension, # - followed by a block of size 5, etc. until size M is reached # - 1 # - 5 # - 2 # - 3 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) F 0. 0. 0. dbcsr-2.8.0/tests/inputs/000077500000000000000000000000001472627742600153235ustar00rootroot00000000000000dbcsr-2.8.0/tests/inputs/test_H2O.perf000066400000000000000000000013421472627742600176300ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 2208 2208 2208 # sparsity (A, B, C) 0.2d0 0.2d0 0.2d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 50 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 23 # the n blocks (multiplicity, block size, ...) 1 23 # the k blocks (multiplicity, block size, ...) 1 23 # checksum (check, threshold, references) F 0. 0. 0. dbcsr-2.8.0/tests/inputs/test_rect1_dense.perf000066400000000000000000000014101472627742600214300ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 1 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 1000 100 100 # sparsity (A, B, C) 0.0d0 0.0d0 0.0d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.675410189104774E+08 0.247302643276505E+08 dbcsr-2.8.0/tests/inputs/test_rect1_sparse.perf000066400000000000000000000014121472627742600216310ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 1 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 5000 1000 1000 # sparsity (A, B, C) 0.9d0 0.9d0 0.9d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.515505547242877E+08 0.173182002166628E+09 dbcsr-2.8.0/tests/inputs/test_rect2_dense.perf000066400000000000000000000014101472627742600214310ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 1 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 100 100 1000 # sparsity (A, B, C) 0.0d0 0.0d0 0.0d0 # transposes T N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.628267155865818E+09 0.182181529654306E+08 dbcsr-2.8.0/tests/inputs/test_rect2_sparse.perf000066400000000000000000000014121472627742600216320ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 1 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 1000 1000 5000 # sparsity (A, B, C) 0.9d0 0.9d0 0.9d0 # transposes T N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.176967186312957E+09 0.149098274728932E+09 dbcsr-2.8.0/tests/inputs/test_singleblock.perf000066400000000000000000000014071472627742600215360ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 50 50 50 # sparsity (A, B, C) 0.0d0 0.0d0 0.0d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 50 # the n blocks (multiplicity, block size, ...) 1 50 # the k blocks (multiplicity, block size, ...) 1 50 # checksum (check, threshold, references) T 0.1E-10 0.418186760034529E+06 0.190157258297048E+06 dbcsr-2.8.0/tests/inputs/test_square_dense.perf000066400000000000000000000014101472627742600217120ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 100 100 100 # sparsity (A, B, C) 0.0d0 0.0d0 0.0d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.673287171736802E+07 0.188077024338804E+07 dbcsr-2.8.0/tests/inputs/test_square_sparse.perf000066400000000000000000000014121472627742600221130ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 1000 1000 1000 # sparsity (A, B, C) 0.9d0 0.9d0 0.9d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.996149460464712E+07 0.299382963262912E+08 dbcsr-2.8.0/tests/inputs/test_square_sparse_bigblocks.perf000066400000000000000000000014171472627742600241370ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA F # operation dbcsr_multiply # matrix sizes (M, N, K) 10000 1000 1000 # sparsity (A, B, C) 0.9d0 0.9d0 0.9d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 100 # the n blocks (multiplicity, block size, ...) 1 50 # the k blocks (multiplicity, block size, ...) 1 20 # checksum (check, threshold, references) T 0.1E-10 0.179511893085946E+09 0.349170005426525E+09 dbcsr-2.8.0/tests/inputs/test_square_sparse_rma.perf000066400000000000000000000014121472627742600227520ustar00rootroot00000000000000# npcols MPI grid, 0 leaves MPI to find the best grid. # Note that the total number of processors must be divisible per npcols 0 # Use MPI-RMA T # operation dbcsr_multiply # matrix sizes (M, N, K) 1000 1000 1000 # sparsity (A, B, C) 0.9d0 0.9d0 0.9d0 # transposes N N # symmetries N N N # data type 3 # alpha (real, imag) 1.0d0 0.0d0 # beta (real, imag) 1.0d0 0.0d0 # limits (0 means full size) # row 0 0 # col 0 0 # k 0 0 # retain sparsity (T/F) F # number of repetitions 10 # number of different blocks to read (m, n, k) 1 1 1 # the m blocks (multiplicity, block size, ...) 1 5 # the n blocks (multiplicity, block size, ...) 1 5 # the k blocks (multiplicity, block size, ...) 1 5 # checksum (check, threshold, references) T 0.1E-10 0.996149460464712E+07 0.299382963262912E+08 dbcsr-2.8.0/tests/libsmm_acc_timer_multiply.cpp.template000066400000000000000000000060661472627742600235570ustar00rootroot00000000000000/*------------------------------------------------------------------------------------------------* * Copyright (C) by the DBCSR developers group - All rights reserved * * This file is part of the DBCSR library. * * * * For information on the license, see the LICENSE file. * * For further information please visit https://dbcsr.cp2k.org * * SPDX-License-Identifier: GPL-2.0+ * *------------------------------------------------------------------------------------------------*/ #include #include #include #include #include #include "libsmm_acc_benchmark.h" #include "libsmm_acc.h" std::vector combinations(std::vector to_combine) { std::vector v; size_t len = to_combine.size(); for (size_t i=0; i0 with n being the number of errors, 0 otherwise \****************************************************************************/ int main(int argc, char* argv[]) { if (argc < 2) { printf("Usage: %s \n", argv[0]); return -1; } printf("Time kernels: %s\n", argv[1]); std::vector libsmm_acc_triplets; if (argv[1] == std::string("autotuned")) { libsmm_acc_triplets = { [[AUTOTUNED_KERNELS_HERE]] }; } else if (argv[1] == std::string("predicted")) { libsmm_acc_triplets = { [[PREDICTED_KERNELS_HERE]] }; } else { printf("Unrecognized option: %s, exiting ...\n", argv[1]); return -1; } // Build benchmark KernelLauncher launcher = libsmm_acc_process_d; char buffer[1000]; char * kernel_descr[1] = {buffer}; int n_triplets = libsmm_acc_triplets.size(); printf("# Time %d blocksizes ...\n", n_triplets); int errors = 0; libsmm_acc_benchmark_t* handle; for (int i=0; i #include #include #include #include "libsmm_acc_benchmark.h" #include "libsmm_acc.h" /****************************************************************************\ \brief Checks correctness of randomly selected libsmm_acc multiplication kernels \****************************************************************************/ int main(int argc, char** argv) { DBCSR_MARK_USED(argc); DBCSR_MARK_USED(argv); KernelLauncher launcher_mm = libsmm_acc_process_d; char buffer[1000]; char * kernel_descr[1] = {buffer}; // Get all blocksizes available in libsmm_acc std::vector libsmm_acc_triplets = { [[UNITTEST_KERNELS_HERE]] }; int n_triplets = libsmm_acc_triplets.size(); printf("# libsmm_acc has %d blocksizes for multiplication\n", n_triplets); int max_m=0, max_n=0, max_k=0; for (int i=0; i #include #include #include #include #include #include "libsmm_acc_benchmark.h" #include "libsmm_acc.h" /****************************************************************************\ \brief Checks correctness of all libsmm transpose kernels \****************************************************************************/ int main(int argc, char** argv) { DBCSR_MARK_USED(argc); DBCSR_MARK_USED(argv); TransposeLauncher launcher_tr = libsmm_acc_transpose_d; char buffer[1000]; char* kernel_descr[1] = {buffer}; // Get all blocksizes available in libsmm std::vector libsmm_acc_triplets; extern const std::unordered_map ht; get_libsmm_acc_triplets(libsmm_acc_triplets, ht); int n_triplets = libsmm_acc_triplets.size(); int max_m = 0, max_n = 0, max_k = 0; for (int i = 0; i < n_triplets; i++) { max_m = std::max(max_n, libsmm_acc_triplets[i][0]); max_n = std::max(max_m, libsmm_acc_triplets[i][1]); max_k = std::max(max_k, libsmm_acc_triplets[i][2]); } libsmm_acc_benchmark_t* handle; libsmm_acc_benchmark_init(&handle, test, max_m, max_n, max_k); // Get (m,n) pairs to test transposition std::vector> libsmm_acc_transpose_pairs; for (int i = 0; i < n_triplets; i++) { int m = libsmm_acc_triplets[i][0]; int n = libsmm_acc_triplets[i][1]; int k = libsmm_acc_triplets[i][2]; libsmm_acc_transpose_pairs.push_back(std::make_pair(m, k)); libsmm_acc_transpose_pairs.push_back(std::make_pair(k, n)); } std::sort(libsmm_acc_transpose_pairs.begin(), libsmm_acc_transpose_pairs.end(), [](std::pair a, std::pair b) { return (a.first > b.first) || (a.first == b.first && a.second > b.second); }); auto last = std::unique(libsmm_acc_transpose_pairs.begin(), libsmm_acc_transpose_pairs.end()); libsmm_acc_transpose_pairs.erase(last, libsmm_acc_transpose_pairs.end()); int n_pairs = libsmm_acc_transpose_pairs.size(); printf("# libsmm_acc has %d blocksizes for transposition\n", n_pairs); // Sort (m,n) pairs in growing order std::sort( libsmm_acc_transpose_pairs.begin(), libsmm_acc_transpose_pairs.end(), [](std::pair mn1, std::pair mn2) { if (mn1.first != mn2.first) { return mn1.first < mn2.first; } else { return mn1.second < mn2.second; } }); int errors = 0; for (int i = 0; i < n_pairs; i++) { int m = libsmm_acc_transpose_pairs[i].first; int n = libsmm_acc_transpose_pairs[i].second; sprintf(buffer, "%d x %d", m, n); errors += libsmm_acc_benchmark_transpose(handle, m, n, &launcher_tr, kernel_descr); } libsmm_acc_benchmark_finalize(handle); printf("# Done, found %d transpose errors.\n", errors); return errors; } dbcsr-2.8.0/tools/000077500000000000000000000000001472627742600137775ustar00rootroot00000000000000dbcsr-2.8.0/tools/build_libsmm/000077500000000000000000000000001472627742600164415ustar00rootroot00000000000000dbcsr-2.8.0/tools/build_libsmm/COPYRIGHT000066400000000000000000000031271472627742600177370ustar00rootroot00000000000000!==================================================================================================================== ! * Copyright (c) 2015 Joost VandeVondele and Alfio Lazzaro ! * All rights reserved. ! * ! * Redistribution and use in source and binary forms, with or without ! * modification, are permitted provided that the following conditions are met: ! * * Redistributions of source code must retain the above copyright ! * notice, this list of conditions and the following disclaimer. ! * * Redistributions in binary form must reproduce the above copyright ! * notice, this list of conditions and the following disclaimer in the ! * documentation and/or other materials provided with the distribution. ! * ! * THIS SOFTWARE IS PROVIDED BY Joost VandeVondele ''AS IS'' AND ANY ! * EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED ! * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE ! * DISCLAIMED. IN NO EVENT SHALL Joost VandeVondele BE LIABLE FOR ANY ! * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES ! * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; ! * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ! * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT ! * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS ! * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. ! * !==================================================================================================================== dbcsr-2.8.0/tools/build_libsmm/README000066400000000000000000000204441472627742600173250ustar00rootroot00000000000000libsmm: a library for small matrix multiplies. In order to deal efficiently with small matrix multiplies, often involving 'special' matrix dimensions such as 5,13,17,22, a dedicated matrix library can be generated that outperforms (or matches) general purpose (optimized) blas libraries. Generation requires extensive compilation and timing runs, and is machine specific, i.e. the library should be constructed on the architecture it is supposed to run. Users can modify the values inside the file config.in to set which kind of library they want to generate. Furthermore, they can modify (or add) the files inside the config directory to set the compiler options used to build the library. They can use the existing files as template. There are several options for building the library. Run ./generate -h to see them. Below you can find the detailed instructions for some examples. ==================================================================================================================== a) How to generate the library running several jobs in a cluster, where each node allows for both execution and compilation. For this example we will use a CRAY system with GNU compiler and SLURM. Run "./generate -h" to see the meaning of the options. 1) Run: ./generate -c config/cray.gnu -j 100 -t 16 -w slurm tiny1 This command submits 100 jobs in batch. Wait until their completion. 2) Run: ./generate -c config/cray.gnu tiny2 This command collects all results produced in the tiny1 phase and it generates a file tiny_gen_optimal_dnn_cray.gnu.out 3) As done in 1) and 2), run: ./generate -c config/cray.gnu -j 20 -t 16 -w slurm small1 This command submits 20 jobs in batch. Wait until their completion. Then run: ./generate -c config/cray.gnu small2 This command collects all results produced in the small1 phase and it generates a file small_gen_optimal_dnn_cray.gnu.out 4) Run: ./generate -c config/cray.gnu -t 16 -w slurm lib This commman submit in batch a single job that compiles the library. At the end the library is produced inside the directory lib/ (libsmm_dnn_cray.gnu.a). 5) It is highly recommended to run the final test to check the correctness of the library. Run: ./generate -c config/cray.gnu -j 20 -w slurm check1 After the batch jobs completion, run: ./generate -c config/cray.gnu -j 20 check2 Note that it is important to use the same number of jobs specified in check1 phase. Finally check test_smm_dnn_cray.gnu.out for performance and correctness. 6) Intermediate files (but not some key output and the library itself) might be removed using ./generate clean ==================================================================================================================== b) How to generate the library running a single job interactively. For this example we will use a Linux system with GNU compiler. Run "./generate -h" to see the meaning of the options. 1) Run: ./generate -c config/linux.gnu -j 10 -t 16 -w none tiny1 This command generates, compiles and executes the tiny kernels in 10 groups. Please increase the number of groups (-j <#> option) if you get the error "Argument list too long". 2) Run: ./generate -c config/linux.gnu tiny2 This command collects all results produced in the tiny1 phase and it generates a file tiny_gen_optimal_dnn_linux.gnu.out 3) Run: ./generate -c config/linux.gnu -j 0 -t 16 small1 This command generates a file small_gen_optimal_dnn_linux.gnu.out 4) Run: ./generate -c config/linux.gnu -j 0 -t 16 -w slurm lib This command produces the llibrary inside the directory lib/ (libsmm_dnn_linux.gnu.a). 5) It is highly recommended to run the final test to check the correctness of the library. Run: ./generate -c config/linux.gnu -j 0 -w slurm check1 Finally check test_smm_dnn_linux.gnu.out for performance and correctness. 6) Intermediate files (but not some key output and the library itself) might be removed using ./generate clean ==================================================================================================================== c) How to generate the library for the Intel Xeon Phi in batch mode. For this example we will use a cluster with SLURM, where each node has a Intel Xeon Phi card. Run "./generate -h" to see the meaning of the options. We use the config file mic.intel (inside the directory config). Check if all options are OK for your case, in particular: - the target_compile variable with the flag "-offload-attribute-target=mic". - the target_compile_offload variable with the flag "-offload=mandatory". - Set the MIC_OMP_NUM_THREADS variable to the number of cores on the card. Note that the library is produced by offloading the kernels to the Xeon Phi. Performance output files are written in the same directory where the library is executed on the host, therefore this directory must be exported to the Xeon Phi with the right permission (read/write). 1) Run: ./generate -c config/mic.intel -j 100 -t 16 -w slurm tiny1 This command submits 100 jobs in batch. Each job offloads executions to the Intel Xeon Phi card (MIC_OMP_NUM_THREADS threads). Wait until completion of all jobs. 2) Run: ./generate -c config/mic.intel tiny2 This command collects all results of the tiny1 phase and it generates the file tiny_gen_optimal_dnn_mic.intel.out. 3) As done in 1) and 2), run: ./generate -c config/mic.intel -j 100 -t 16 -w slurm small1 This command submits 100 jobs in batch, where each job offloads executions to the Intel Xeon Phi card (MIC_OMP_NUM_THREADS threads). Wait until their completion. Then run: ./generate -c config/mic.intel small2 This command collects all results produced in the small1 phase and it generates a file small_gen_optimal_dnn_mic.intel.out 4) Run: ./generate -c config/mic.intel -t 16 -w slurm lib This commman submit in batch a single job that compiles the library. At the end the library is produced inside the directory lib/ (libsmm_dnn_mic.intel.a). 5) It is highly recommended to run the final test to check the correctness of the library. Run: ./generate -c config/mic.intel -j 200 -w slurm check1 After the batch jobs completion, run: ./generate -c config/mic.intel -j 200 check2 Note that it is important to use the same number of jobs specified in check1 phase. Finally check test_smm_dnn_mic.intel.out for performance and correctness. 6) Intermediate files (but not some key output and the library itself) might be removed using ./generate clean The following copyright covers code and generated library !==================================================================================================================== ! * Copyright (c) 2015 Joost VandeVondele and Alfio Lazzaro ! * All rights reserved. ! * ! * Redistribution and use in source and binary forms, with or without ! * modification, are permitted provided that the following conditions are met: ! * * Redistributions of source code must retain the above copyright ! * notice, this list of conditions and the following disclaimer. ! * * Redistributions in binary form must reproduce the above copyright ! * notice, this list of conditions and the following disclaimer in the ! * documentation and/or other materials provided with the distribution. ! * ! * THIS SOFTWARE IS PROVIDED BY Joost VandeVondele ''AS IS'' AND ANY ! * EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED ! * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE ! * DISCLAIMED. IN NO EVENT SHALL Joost VandeVondele BE LIABLE FOR ANY ! * DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES ! * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; ! * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ! * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT ! * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS ! * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. ! * !==================================================================================================================== dbcsr-2.8.0/tools/build_libsmm/config.in000066400000000000000000000020051472627742600202330ustar00rootroot00000000000000# # the build script can generate optimized routines packed in a library for # # 1) 'nn' => C=C+MATMUL(A,B) # 2) 'tn' => C=C+MATMUL(TRANSPOSE(A),B) # 3) 'nt' => C=C+MATMUL(A,TRANSPOSE(B)) # 4) 'tt' => C=C+MATMUL(TRANPOSE(A),TRANPOSE(B)) # # select a tranpose_flavor from the list 1 2 3 4 # transpose_flavor=1 # 1) d => double precision real # 2) s => single precision real # 3) z => double precision complex # 4) c => single precision complex # # select a data_type from the list 1 2 3 4 # data_type=1 # # matrix dimensions for which optimized routines will be generated. # since all combinations of M,N,K are being generated the size of the library becomes very large # if too many sizes are being optimized for. Numbers have to be ascending. # dims_small="1 4 5 6 8 9 13 16 17 22 23 24 26 32" # # tiny dimensions used are used as primivitves and generated in an 'exhaustive' search. # They should be a sequence from 1 to N, # where N is a number that is large enough to have good in cache performance # dims_tiny=`seq 1 24` dbcsr-2.8.0/tools/build_libsmm/config/000077500000000000000000000000001472627742600177065ustar00rootroot00000000000000dbcsr-2.8.0/tools/build_libsmm/config/cray.cce000066400000000000000000000025711472627742600213250ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # Use: module load PrgEnv-cray # Remember to remove any module specific for GPU, e.g. module unload craype-accel-nvidia35 cudatoolkit # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="ftn -O2 -hfp3 -hnodwarf -Onopattern -hvector1 -eF -ffree" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # # Use libsci when using ftn, therefore no need to set blas_linking # # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="gfortran-4.6 -O2" # # Show affinity mask # export CRAY_OMP_CHECK_AFFINITY=TRUE # # Set the aprun command and its options for batch submission # aprun_cmd="aprun -n 1 -N 1 -d ${ntasks} -r 1" dbcsr-2.8.0/tools/build_libsmm/config/cray.gnu000066400000000000000000000025401472627742600213600ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # Use: module load PrgEnv-gnu # Remember to remove any module specific for GPU, e.g. module unload craype-accel-nvidia35 cudatoolkit # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="ftn -O2 -funroll-loops -ffast-math -ftree-vectorize -cpp -finline-functions -fopenmp -march=native" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # # Use libsci when using ftn, therefore no need to set blas_linking # # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="gfortran -O2" # # Set the aprun command and its options for batch submission # aprun_cmd="aprun -n 1 -N 1 -d ${ntasks} -r 1" dbcsr-2.8.0/tools/build_libsmm/config/cray.intel.libsci000066400000000000000000000026711472627742600231530ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # Use: module load PrgEnv-intel # Remember to remove any module specific for GPU, e.g. module unload craype-accel-nvidia35 cudatoolkit # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="ftn -O2 -funroll-loops -warn -fpp -finline-functions -nogen-interfaces -openmp -nolib-inline -no-offload" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # # Use libsci when using ftn, therefore no need to set blas_linking # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="ifort -O2" # # Set KMP affinity # export KMP_AFFINITY=verbose,granularity=fine,scatter # # Set the aprun command and its options for batch submission # aprun_cmd="aprun -n 1 -N 1 -d ${ntasks} -r 1 -cc none" dbcsr-2.8.0/tools/build_libsmm/config/cray.intel.mkl000066400000000000000000000026441472627742600224710ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # Use: module load PrgEnv-intel # Remember to remove any module specific for GPU, e.g. module unload craype-accel-nvidia35 cudatoolkit # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="ftn -O2 -funroll-loops -warn -fpp -finline-functions -nogen-interfaces -openmp -nolib-inline -no-offload " # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-static-intel -mkl=sequential" # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="ifort -O2" # # Set KMP affinity # export KMP_AFFINITY=verbose,granularity=fine,scatter # # Set the aprun command and its options for batch submission # aprun_cmd="aprun -n 1 -N 1 -d ${ntasks} -r 1 -cc none" dbcsr-2.8.0/tools/build_libsmm/config/cray_mic.intel000066400000000000000000000041231472627742600225310ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2014) # # This file uses offload mode for the execution of the kernels on the Intel Xeon phi. # Remember to set the variable target_compile_offload. # # target compiler... these are the options used for building the Intel Xeon Phi kernels. # They should be aggessive enough to e.g. perform vectorization, # and allow some flexibility in reordering floating point expressions. # Higher level optimisation (in particular loop nest optimization) should not # be used. # Mandatory to add "-offload-attribute-target=mic" # target_compile="ftn -O2 -funroll-loops -warn -offload-attribute-target=mic -fpp -finline-functions -nogen-interfaces -openmp" # # target compiler used to build the CPU driven code for the offload execution # of the Intel Xeon Phi kernels. # You can reuse most of the flags defined in the target_compile variable. # Replace "-offload-attribute-target=mic" with "-offload=mandatory". # target_compile_offload="ftn -O2 -funroll-loops -warn -offload=mandatory -watch=mic-cmd -fpp -finline-functions -nogen-interfaces -openmp" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-mkl=sequential" # # SIMD registers type (bytes): sse (16), avx (32), knc (64) # SIMD=knc # # Number of threads to be used on the card. # Do not use hyperthreads! # MIC_OMP_NUM_THREADS=58 # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="ftn -O2" # # Set KMP affinity and other variables # export KMP_AFFINITY=verbose,granularity=fine,scatter export OFFLOAD_REPORT=3 export OMP_STACKSIZE=256M export MIC_STACKSIZE=256M export CRAYPE_LINK_TYPE=dynamic # # Set the aprun command and its options for batch submission # aprun_cmd="aprun -n 1 -N 1 -d ${ntasks} -r 1 -cc none" dbcsr-2.8.0/tools/build_libsmm/config/linux.gnu000066400000000000000000000022451472627742600215630ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="gfortran -O2 -funroll-loops -ffast-math -ftree-vectorize -march=native -cpp -finline-functions -fopenmp" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-L${INTEL_PATH}/mkl/lib/intel64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group" # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="gfortran -O2" dbcsr-2.8.0/tools/build_libsmm/config/linux.intel000066400000000000000000000022341472627742600221030ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # Note: -fp-model fast=1 is default for the Intel compiler # target_compile="ifort -O2 -funroll-loops -warn -xHost -fpp -finline-functions -nogen-interfaces -openmp -nolib-inline -no-offload" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-static-intel -mkl=sequential" # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="gfortran -O2" dbcsr-2.8.0/tools/build_libsmm/config/local_libxsmm.gnu000066400000000000000000000022741472627742600232530ustar00rootroot00000000000000# Author: Alfio Lazzaro, alfio.lazzaro@mat.ethz.ch (2015) # # target compiler... these are the options used for building the library. # They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native), # and allow some flexibility in reordering floating point expressions (-ffast-math). # Higher level optimisation (in particular loop nest optimization) should not be used. # target_compile="gfortran -O2 -funroll-loops -ffast-math -ftree-vectorize -march=native -cpp -finline-functions -fopenmp" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-L${CP2KINSTALLDIR}/lib -lrefblas" # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="gfortran -O2" # # include libxsmm (absolute path) # libxsmm_dir=/data/lazzaral/new_libsmm/libxsmm-1.0 dbcsr-2.8.0/tools/build_libsmm/config/mic.intel000066400000000000000000000037001472627742600215130ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2014) # # This file uses offload mode for the execution of the kernels on the Intel Xeon phi. # Remember to set the variable target_compile_offload. # # target compiler... these are the options used for building the Intel Xeon Phi kernels. # They should be aggessive enough to e.g. perform vectorization, # and allow some flexibility in reordering floating point expressions. # Higher level optimisation (in particular loop nest optimization) should not # be used. # Mandatory to add "-offload-attribute-target=mic" # target_compile="ifort -O2 -funroll-loops -warn -offload-attribute-target=mic -fpp -finline-functions -nogen-interfaces -openmp" # # target compiler used to build the CPU driven code for the offload execution # of the Intel Xeon Phi kernels. # You can reuse most of the flags defined in the target_compile variable. # Replace "-offload-attribute-target=mic" with "-offload=mandatory". # target_compile_offload="ifort -O2 -funroll-loops -warn -offload=mandatory -watch=mic-cmd -fpp -finline-functions -nogen-interfaces -openmp" # # target dgemm link options... these are the options needed to link blas (e.g. -lblas) # blas is used as a fall back option for sizes not included in the library or in those cases where it is faster # the same blas library should thus also be used when libsmm is linked. # blas_linking="-mkl=sequential" # # SIMD registers type (bytes): sse (16), avx (32), knc (64) # SIMD=knc # # Number of threads to be used on the card. # Do not use hyperthreads! # MIC_OMP_NUM_THREADS=58 # # host compiler... this is used only to compile a few tools needed to build # the library. The library itself is not compiled this way. # This compiler needs to be able to deal with some Fortran2003 constructs. # host_compile="ifort -O2" # # Set KMP affinity and other variables # export KMP_AFFINITY=verbose,granularity=fine,scatter export OFFLOAD_REPORT=3 export OMP_STACKSIZE=256M export MIC_STACKSIZE=256M dbcsr-2.8.0/tools/build_libsmm/config/none.wlm000066400000000000000000000001201472627742600213570ustar00rootroot00000000000000 # Author: Alfio Lazzaro, alfio.lazzaro@mat.ethz.ch (2015) batch_cmd() { $@ } dbcsr-2.8.0/tools/build_libsmm/config/pbs.wlm000066400000000000000000000002521472627742600212120ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) batch_cmd() { echo "${aprun_cmd} $@" | \ qsub -N ${test_name} -j oe -V -d ${PWD} -lnodes=1 -lwalltime=${wtime}; } dbcsr-2.8.0/tools/build_libsmm/config/slurm.wlm000066400000000000000000000003571472627742600215760ustar00rootroot00000000000000# Author: Alfio Lazzaro, alazzaro@cray.com (2013) batch_cmd() { sbatch -J ${test_name} -o "${test_name}-%j.out" -D ${PWD} --ntasks=1 --ntasks-per-node=1 --cpus-per-task=${ntasks} -t ${wtime} < : config file to use (declared inside ${def_config_dir} directory)." echo " Default value is \"${def_config_file}\"." echo " -j <#> : set the number of jobs for batch submission. Setting to zero means no batch submission." echo " Default value is \"${def_njobs}\"." echo " -s : SIMD registers type (sse, avx, avx2, knc, avx512)." echo " Default value is \"${def_SIMD}\"." echo " -t <#> : set the number of tasks per each node." echo " Default value is ${def_ntasks}." echo " -w : workload manager for batch submission. The value must correspond to one of the files ${def_config_dir}/*.wlm." echo " Default value is \"${def_wlm}\"." echo " -m