StartDate: 2025-11-26 14:03:58+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: ad11ec03f8fbaa7890983d2f7d349600947f44e2 CommitTime: 2025-11-26 14:06:40 +0100 CommitAuthor: Matthias Krack CommitSubject: Add G3x3 and G4X6 constraint printout #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=ad11ec03f8fbaa7890983d2f7d349600947f44e2 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 407.9MB Step 1/45 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 20043066d3d5: Pulling fs layer 20043066d3d5: Verifying Checksum 20043066d3d5: Download complete 20043066d3d5: Pull complete Digest: sha256:c35e29c9450151419d9448b0fd75374fec4fff364a27f176fb458d472dfc9e54 Status: Downloaded newer image for ubuntu:24.04 ---> c3a134f2ace4 Step 2/45 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> cf2ccec2f0d0 Step 3/45 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> d84481a40140 Step 4/45 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 2dfe5b81378e Step 5/45 : RUN mkdir scripts ---> Using cache ---> 64974194672b Step 6/45 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> ffa0aa9c6f59 Step 7/45 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 73f76b47f977 Step 8/45 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --with-tblite=no --dry-run ---> Using cache ---> 8ebc83bd7f0e Step 9/45 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 348a8fec4a02 Step 10/45 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> d2b2df0fcd28 Step 11/45 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 31ed30ce2c82 Step 12/45 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> fafdbd9cb936 Step 13/45 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> b1f86cbbb1fb Step 14/45 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7c437659b2df Step 15/45 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 56fe8257959a Step 16/45 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 65f169cc7978 Step 17/45 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 751133f27e51 Step 18/45 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0dfe103c2010 Step 19/45 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> a7ba969e4af6 Step 20/45 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> e3bf08efacdc Step 21/45 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7844537e00f6 Step 22/45 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 42bdef29d42c Step 23/45 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> fab77456e06a Step 24/45 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> d832b1c60dfe Step 25/45 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 5ee46352fab7 Step 26/45 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> d132a3e25744 Step 27/45 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 90a7ef0ceba3 Step 28/45 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 1c3e372ce94b Step 29/45 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 6a8f8be9bae6 Step 30/45 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> b85bf4cdc005 Step 31/45 : WORKDIR /opt/cp2k ---> Using cache ---> 285ca0ae61d2 Step 32/45 : COPY ./src ./src ---> Using cache ---> c9bd1d785732 Step 33/45 : COPY ./data ./data ---> Using cache ---> 1d5fe69e7059 Step 34/45 : COPY ./tests ./tests ---> Using cache ---> f7087d442493 Step 35/45 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> f66ea9a5d15f Step 36/45 : COPY ./cmake ./cmake ---> Using cache ---> c21501b2dd1b Step 37/45 : COPY ./CMakeLists.txt . ---> Using cache ---> 1911bbccd2b1 Step 38/45 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh . ---> Using cache ---> d812657dddb7 Step 39/45 : RUN ./build_cp2k_cmake.sh toolchain psmp ---> Running in 1fe21f4a9e67 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-4.3.1/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.3.1/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.3.1/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.30 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "4.1") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found MPI: TRUE (found version "4.1") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k-toolchain/install/libsmeagol-1.2/lib/libsmeagol.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so;-lm;-ldl -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.5.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "1.14.6") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Checking for one of the modules 'libvdwxc>=0.3.0' -- Looking for vdwxc_init_mpi -- Looking for vdwxc_init_mpi - not found -- Found LibVDWXC: /opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib/libvdwxc.a (Required is at least version "0.3.0") -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k-toolchain/install/plumed-2.9.3/include -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Torch setting CMAKE_CXX_STANDARD to 17 -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-4.3.1/include - libraries: /opt/cp2k-toolchain/install/mpich-4.3.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-4.3.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.5.0/include - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - PLUMED - include directories: /opt/cp2k-toolchain/install/plumed-2.9.3/include - libraries: /opt/cp2k-toolchain/install/plumed-2.9.3/lib/libplumed.so - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1/include;/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla - libraries: $;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - DFTD4 - include directories : /opt/cp2k-toolchain/install/dftd4-3.7.0/include;/opt/cp2k-toolchain/install/dftd4-3.7.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - LibSMEAGOL - include directories: /opt/cp2k-toolchain/install/libsmeagol-1.2/include - libraries: /opt/cp2k-toolchain/install/libsmeagol-1.2/lib/libsmeagol.a - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.7.0/include - libraries: MPI::MPI_CXX;costa::costa;$;$;cosma::BLAS::blas;cosma::scalapack::scalapack - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001 - libraries: /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a;:libopenblas.a - GRPP - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.6/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - TBLITE - GPU acceleration is disabled - DLA-Future To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin psmp -- Configuring done (6.9s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1fe21f4a9e67 ---> 6c77637455d9 Step 40/45 : COPY ./benchmarks ./benchmarks ---> 12e53126b2ff Step 41/45 : COPY ./tools/regtesting ./tools/regtesting ---> c0fd8ecc9387 Step 42/45 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e3ebc3c24ac7 Step 43/45 : RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ---> Running in c4562ad90f8a ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel scalapack mpi_f08 cosma ace deepmd xsmm plumed2 spglib libdftd4 sirius libvori libbqb libtorch libvdwxc hdf5 trexio libsmeagol greenx ========== Checking Benchmark Inputs ========= Found 77 input files and 0 errors. ========== Running Performance Test ========== Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.041 109.391 109.391 qs_mol_dyn_low 1 2.0 0.003 0.003 108.796 108.796 qs_forces 11 3.9 0.002 0.002 108.754 108.754 qs_energies 11 4.9 0.001 0.001 102.133 102.133 scf_env_do_scf 11 5.9 0.001 0.001 83.306 83.306 velocity_verlet 10 3.0 0.003 0.003 71.561 71.561 scf_env_do_scf_inner_loop 108 6.5 0.014 0.014 67.867 67.867 dbcsr_multiply_generic 2286 12.5 0.157 0.157 37.480 37.480 qs_scf_new_mos 108 7.5 0.001 0.001 27.995 27.995 qs_scf_loop_do_ot 108 8.5 0.001 0.001 27.994 27.994 rebuild_ks_matrix 119 8.3 0.001 0.001 26.657 26.657 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 26.656 26.656 ot_scf_mini 108 9.5 0.002 0.002 26.090 26.090 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.655 24.655 qs_rho_update_rho_low 119 7.7 0.001 0.001 19.823 19.823 calculate_rho_elec 119 8.7 0.967 0.967 19.823 19.823 multiply_cannon 2286 13.5 0.269 0.269 16.952 16.952 make_m2s 4572 13.5 0.047 0.047 16.647 16.647 multiply_cannon_loop 2286 14.5 0.057 0.057 16.439 16.439 multiply_cannon_multrec 2286 15.5 16.305 16.305 16.381 16.381 init_scf_loop 11 6.9 0.000 0.000 15.319 15.319 grid_collocate_task_list 119 9.7 15.189 15.189 15.189 15.189 ot_mini 108 10.5 0.001 0.001 13.902 13.902 sum_up_and_integrate 119 10.3 0.002 0.002 13.002 13.002 integrate_v_rspace 119 11.3 0.105 0.105 12.941 12.941 make_images 4572 14.5 2.257 2.257 11.755 11.755 prepare_preconditioner 11 7.9 0.000 0.000 11.372 11.372 make_preconditioner 11 8.9 0.000 0.000 11.372 11.372 grid_integrate_task_list 119 12.3 10.456 10.456 10.456 10.456 init_scf_run 11 5.9 0.000 0.000 10.449 10.449 scf_env_initial_rho_setup 11 6.9 0.002 0.002 10.447 10.447 make_full_inverse_cholesky 11 9.9 0.038 0.038 9.864 9.864 wfi_extrapolate 11 7.9 0.001 0.001 9.687 9.687 hybrid_alltoall_any 4725 16.4 7.294 7.294 7.723 7.723 make_images_data 4572 15.5 0.034 0.034 7.412 7.412 ot_diis_step 108 11.5 0.004 0.004 7.206 7.206 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.848 6.848 apply_single 119 13.6 0.000 0.000 6.848 6.848 qs_ot_get_derivative 108 11.5 0.001 0.001 6.681 6.681 fft_wrap_pw1pw2 1201 11.6 0.011 0.011 6.605 6.605 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.199 6.199 parallel_gemm_fm_cosma 81 9.0 5.629 5.629 5.629 5.629 fft_wrap_pw1pw2_140 487 12.2 0.925 0.925 5.453 5.453 dbcsr_make_dense_low 5837 15.5 0.030 0.030 5.335 5.335 make_dense_data 5837 16.5 4.754 4.754 5.290 5.290 dbcsr_make_images_dense 3978 14.8 0.016 0.016 4.536 4.536 dbcsr_complete_redistribute 329 12.2 1.978 1.978 4.355 4.355 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.003 4.003 copy_dbcsr_to_fm 153 11.3 0.003 0.003 3.765 3.765 density_rs2pw 119 9.7 0.004 0.004 3.667 3.667 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.402 3.402 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.396 3.396 dbcsr_copy 2102 12.0 0.238 0.238 3.394 3.394 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.304 3.304 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.222 3.222 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.214 3.214 dbcsr_copy_into_existing 22 7.9 3.142 3.142 3.142 3.142 qs_ot_get_p 119 10.4 0.001 0.001 3.050 3.050 qs_create_task_list 11 7.9 0.000 0.000 2.975 2.975 generate_qs_task_list 11 8.9 1.887 1.887 2.975 2.975 cp_fm_cholesky_invert 11 10.9 2.893 2.893 2.893 2.893 fft3d_s 1202 13.6 2.856 2.856 2.860 2.860 dbcsr_data_release 278921 16.0 2.695 2.695 2.695 2.695 potential_pw2rs 119 12.3 0.047 0.047 2.379 2.379 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.373 2.373 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.015 51.265 51.266 qs_mol_dyn_low 1 2.0 0.004 0.004 51.126 51.129 qs_forces 11 3.9 0.002 0.002 51.086 51.087 qs_energies 11 4.9 0.001 0.001 47.712 47.717 scf_env_do_scf 11 5.9 0.000 0.002 42.889 42.890 scf_env_do_scf_inner_loop 108 6.5 0.003 0.022 39.309 39.310 velocity_verlet 10 3.0 0.001 0.003 31.596 31.598 rebuild_ks_matrix 119 8.3 0.001 0.001 18.621 18.692 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.018 18.620 18.691 qs_ks_update_qs_env 119 7.6 0.001 0.001 16.457 16.523 dbcsr_multiply_generic 2286 12.5 0.074 0.078 15.079 15.185 qs_rho_update_rho_low 119 7.7 0.001 0.001 14.076 14.086 calculate_rho_elec 119 8.7 0.030 0.031 14.075 14.086 sum_up_and_integrate 119 10.3 0.002 0.002 13.601 13.635 integrate_v_rspace 119 11.3 0.004 0.005 13.577 13.612 qs_scf_new_mos 108 7.5 0.001 0.001 11.799 11.910 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.798 11.909 multiply_cannon 2286 13.5 0.135 0.144 11.115 11.510 ot_scf_mini 108 9.5 0.002 0.002 10.937 11.037 multiply_cannon_loop 2286 14.5 0.092 0.106 10.526 10.790 grid_collocate_task_list 119 9.7 8.370 8.723 8.370 8.723 mp_waitall_1 158411 16.6 8.033 8.704 8.033 8.704 grid_integrate_task_list 119 12.3 8.134 8.374 8.134 8.374 multiply_cannon_metrocomm3 18288 15.5 0.040 0.045 5.965 6.504 ot_mini 108 10.5 0.001 0.001 6.152 6.259 density_rs2pw 119 9.7 0.005 0.006 5.251 5.659 multiply_cannon_multrec 18288 15.5 4.188 4.338 4.198 4.349 transfer_rs2pw 487 10.6 0.007 0.008 3.797 4.198 mp_waitany 9880 13.7 3.377 3.888 3.377 3.888 potential_pw2rs 119 12.3 0.007 0.008 3.639 3.662 init_scf_loop 11 6.9 0.000 0.000 3.562 3.563 init_scf_run 11 5.9 0.000 0.000 3.466 3.469 scf_env_initial_rho_setup 11 6.9 0.000 0.005 3.465 3.466 fft_wrap_pw1pw2 1201 11.6 0.017 0.020 3.233 3.289 qs_ot_get_derivative 108 11.5 0.001 0.001 3.134 3.234 transfer_rs2pw_140 130 11.5 0.198 0.233 2.799 3.204 wfi_extrapolate 11 7.9 0.001 0.001 3.197 3.197 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.950 3.022 apply_single 119 13.6 0.000 0.000 2.950 3.022 ot_diis_step 108 11.5 0.004 0.004 2.996 2.996 make_m2s 4572 13.5 0.043 0.047 2.730 2.817 fft_wrap_pw1pw2_140 487 12.2 0.153 0.179 2.670 2.768 transfer_pw2rs 487 13.2 0.006 0.008 2.689 2.694 fft3d_ps 1201 13.6 1.078 1.267 2.400 2.529 make_images 4572 14.5 0.108 0.110 2.392 2.478 mp_alltoall_d11v 2130 13.8 2.115 2.451 2.115 2.451 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.339 2.350 rs_gather_matrices 119 12.3 0.079 0.091 1.756 2.068 qs_ot_get_p 119 10.4 0.001 0.001 1.551 1.630 prepare_preconditioner 11 7.9 0.000 0.000 1.523 1.535 make_preconditioner 11 8.9 0.000 0.000 1.523 1.535 make_images_data 4572 15.5 0.035 0.042 1.311 1.511 transfer_pw2rs_140 130 13.9 0.387 0.477 1.460 1.497 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.398 1.414 mp_alltoall_z22v 1201 15.6 1.079 1.316 1.079 1.316 hybrid_alltoall_any 4725 16.4 0.063 0.166 1.139 1.266 parallel_gemm_fm_cosma 81 9.0 1.160 1.163 1.160 1.163 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.088 1.091 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.005 1.057 ------------------------------------------------------------------------------- Plot: name="H2O-64_timings_32omp", title="Timings of H2O-64 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32omp", name="rest", label="rest", y=54.51800000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.305, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=15.189, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.456, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.294, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=5.629, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=17.940000000000005, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.188, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.37, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.134, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.063, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=1.16, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.033, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=3.377, yerr=0.0 Running H2O-64_nonortho.inp with 1 threads and 32 ranks... done. Running H2O-64_nonortho.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_nonortho_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.029 131.479 131.479 qs_mol_dyn_low 1 2.0 0.003 0.003 130.858 130.858 qs_forces 11 3.9 0.001 0.001 130.819 130.819 qs_energies 11 4.9 0.001 0.001 122.692 122.692 scf_env_do_scf 11 5.9 0.001 0.001 101.760 101.760 scf_env_do_scf_inner_loop 96 6.5 0.014 0.014 84.939 84.939 velocity_verlet 10 3.0 0.002 0.002 83.515 83.515 rebuild_ks_matrix 107 8.3 0.001 0.001 37.993 37.993 qs_ks_build_kohn_sham_matrix 107 9.3 0.013 0.013 37.992 37.992 dbcsr_multiply_generic 1966 12.4 0.156 0.156 36.102 36.102 qs_ks_update_qs_env 107 7.6 0.001 0.001 34.290 34.290 qs_rho_update_rho_low 107 7.7 0.001 0.001 31.460 31.460 calculate_rho_elec 107 8.7 0.869 0.869 31.459 31.459 grid_collocate_task_list 107 9.7 27.002 27.002 27.002 27.002 qs_scf_new_mos 96 7.5 0.001 0.001 26.717 26.717 qs_scf_loop_do_ot 96 8.5 0.001 0.001 26.716 26.716 ot_scf_mini 96 9.5 0.002 0.002 25.058 25.058 sum_up_and_integrate 107 10.3 0.001 0.001 24.929 24.929 integrate_v_rspace 107 11.3 0.101 0.101 24.870 24.870 grid_integrate_task_list 107 12.3 22.616 22.616 22.616 22.616 make_m2s 3932 13.4 0.040 0.040 16.743 16.743 init_scf_loop 11 6.9 0.000 0.000 16.686 16.686 multiply_cannon 1966 13.4 0.285 0.285 15.311 15.311 multiply_cannon_loop 1966 14.4 0.089 0.089 14.784 14.784 multiply_cannon_multrec 1966 15.4 14.625 14.625 14.694 14.694 ot_mini 96 10.5 0.001 0.001 13.726 13.726 make_images 3932 14.4 2.263 2.263 12.140 12.140 init_scf_run 11 5.9 0.000 0.000 11.935 11.935 scf_env_initial_rho_setup 11 6.9 0.002 0.002 11.933 11.933 prepare_preconditioner 11 7.9 0.000 0.000 11.161 11.161 make_preconditioner 11 8.9 0.000 0.000 11.161 11.161 wfi_extrapolate 11 7.9 0.001 0.001 10.974 10.974 make_full_inverse_cholesky 11 9.9 0.042 0.042 9.668 9.668 hybrid_alltoall_any 4079 16.3 7.970 7.970 8.381 8.381 make_images_data 3932 15.4 0.030 0.030 8.075 8.075 ot_diis_step 96 11.5 0.003 0.003 6.953 6.953 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.825 6.825 apply_single 107 13.6 0.000 0.000 6.824 6.824 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.789 6.789 qs_ot_get_derivative 96 11.5 0.001 0.001 6.760 6.760 fft_wrap_pw1pw2 1081 11.6 0.010 0.010 6.409 6.409 parallel_gemm_fm_cosma 81 9.0 5.632 5.632 5.632 5.632 fft_wrap_pw1pw2_140 439 12.2 1.076 1.076 5.499 5.499 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.957 4.957 dbcsr_make_dense_low 4961 15.5 0.026 0.026 4.850 4.850 make_dense_data 4961 16.5 4.136 4.136 4.812 4.812 dbcsr_complete_redistribute 317 12.2 1.913 1.913 4.476 4.476 dbcsr_make_images_dense 3386 14.7 0.014 0.014 4.159 4.159 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.020 4.020 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.944 3.944 copy_dbcsr_to_fm 147 11.2 0.003 0.003 3.738 3.738 density_rs2pw 107 9.7 0.004 0.004 3.588 3.588 qs_create_task_list 11 7.9 0.000 0.000 3.582 3.582 generate_qs_task_list 11 8.9 2.463 2.463 3.582 3.582 dbcsr_copy 1855 11.9 0.225 0.225 3.429 3.429 dbcsr_copy_into_existing 22 7.9 3.191 3.191 3.191 3.191 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.168 3.168 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.141 3.141 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.087 3.087 qs_ot_get_p 107 10.4 0.001 0.001 2.798 2.798 cp_fm_cholesky_invert 11 10.9 2.781 2.781 2.781 2.781 fft3d_s 1082 13.6 2.684 2.684 2.689 2.689 qs_ot_get_derivative_diag 43 12.0 0.001 0.001 2.678 2.678 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_nonortho_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.014 83.018 83.020 qs_mol_dyn_low 1 2.0 0.003 0.003 82.874 82.878 qs_forces 11 3.9 0.002 0.002 82.833 82.835 qs_energies 11 4.9 0.001 0.001 77.651 77.654 scf_env_do_scf 11 5.9 0.000 0.001 71.354 71.357 scf_env_do_scf_inner_loop 96 6.5 0.003 0.021 65.876 65.878 velocity_verlet 10 3.0 0.001 0.003 48.338 48.340 rebuild_ks_matrix 107 8.3 0.001 0.001 34.148 34.197 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.019 34.148 34.196 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.062 30.103 sum_up_and_integrate 107 10.3 0.002 0.003 28.648 28.685 integrate_v_rspace 107 11.3 0.005 0.005 28.620 28.656 qs_rho_update_rho_low 107 7.7 0.001 0.001 27.423 27.440 calculate_rho_elec 107 8.7 0.028 0.030 27.423 27.439 grid_integrate_task_list 107 12.3 22.441 22.993 22.441 22.993 grid_collocate_task_list 107 9.7 22.140 22.413 22.140 22.413 dbcsr_multiply_generic 1966 12.4 0.076 0.081 17.837 17.938 qs_scf_new_mos 96 7.5 0.001 0.001 14.559 14.634 qs_scf_loop_do_ot 96 8.5 0.001 0.001 14.559 14.633 ot_scf_mini 96 9.5 0.002 0.002 13.640 13.707 multiply_cannon 1966 13.4 0.137 0.151 12.328 12.715 multiply_cannon_loop 1966 14.4 0.101 0.105 11.560 11.741 mp_waitall_1 136719 16.5 9.450 9.743 9.450 9.743 ot_mini 96 10.5 0.001 0.001 8.067 8.143 multiply_cannon_metrocomm3 15728 15.4 0.041 0.043 6.972 7.191 init_scf_loop 11 6.9 0.000 0.000 5.456 5.457 density_rs2pw 107 9.7 0.005 0.006 4.801 5.446 init_scf_run 11 5.9 0.000 0.000 4.917 4.919 scf_env_initial_rho_setup 11 6.9 0.000 0.005 4.917 4.917 qs_ot_get_derivative 96 11.5 0.001 0.001 4.640 4.700 wfi_extrapolate 11 7.9 0.001 0.001 4.514 4.514 multiply_cannon_multrec 15728 15.4 4.179 4.336 4.190 4.347 potential_pw2rs 107 12.3 0.007 0.008 4.277 4.298 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.269 4.275 transfer_rs2pw 439 10.6 0.008 0.008 3.121 3.769 fft_wrap_pw1pw2 1081 11.6 0.019 0.021 3.558 3.619 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.381 3.439 apply_single 107 13.6 0.000 0.001 3.381 3.439 ot_diis_step 96 11.5 0.004 0.004 3.387 3.390 make_m2s 3932 13.4 0.043 0.049 3.277 3.366 transfer_pw2rs 439 13.2 0.007 0.010 3.266 3.278 mp_waitany 8968 13.7 2.701 3.267 2.701 3.267 fft_wrap_pw1pw2_140 439 12.2 0.188 0.201 2.939 3.073 make_images 3932 14.4 0.103 0.108 2.938 3.033 mp_alltoall_d11v 1998 13.7 2.245 2.794 2.245 2.794 transfer_rs2pw_140 118 11.5 0.199 0.220 2.038 2.693 fft3d_ps 1081 13.6 1.252 1.363 2.623 2.682 rs_gather_matrices 107 12.3 0.084 0.095 1.845 2.389 qs_ot_get_p 107 10.4 0.001 0.001 1.997 2.084 qs_ot_get_derivative_diag 43 12.0 0.001 0.001 2.003 2.030 transfer_pw2rs_140 118 13.9 0.514 0.593 1.719 1.780 mp_sum_l 9346 13.5 1.473 1.717 1.473 1.717 ------------------------------------------------------------------------------- Plot: name="H2O-64_nonortho_timings_32omp", title="Timings of H2O-64_nonortho with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="rest", label="rest", y=53.634000000000015, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.002, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.616, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.625, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.97, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=5.632, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=22.107, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=22.14, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.441, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.179, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.701, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=9.45, yerr=0.0 Running H2O-hyb.inp with 1 threads and 32 ranks... done. Running H2O-hyb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-hyb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.267 0.267 124.674 124.674 qs_energies 1 2.0 0.000 0.000 123.774 123.774 scf_env_do_scf 1 3.0 0.000 0.000 122.310 122.310 qs_ks_update_qs_env 8 5.0 0.000 0.000 115.689 115.689 rebuild_ks_matrix 7 6.0 0.000 0.000 115.612 115.612 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 115.612 115.612 hfx_ks_matrix 7 8.0 0.000 0.000 78.339 78.339 integrate_four_center 7 9.0 0.714 0.714 78.294 78.294 integrate_four_center_main 7 10.0 0.593 0.593 71.812 71.812 integrate_four_center_bin 449 11.0 71.219 71.219 71.219 71.219 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 68.130 68.130 init_scf_loop 1 4.0 0.000 0.000 54.164 54.164 parallel_gemm_fm_cosma 129 10.3 28.197 28.197 28.197 28.197 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 16.341 16.341 admm_fit_mo_coeffs 7 9.0 0.000 0.000 15.031 15.031 admm_mo_merge_derivs 7 8.0 0.000 0.000 14.137 14.137 merge_mo_derivs_diag 7 9.0 0.019 0.019 14.137 14.137 purify_mo_diag 7 10.0 0.000 0.000 7.959 7.959 fit_mo_coeffs 1 10.0 0.000 0.000 7.072 7.072 integrate_four_center_load 7 10.0 0.000 0.000 5.543 5.543 hfx_load_balance 1 11.0 0.001 0.001 5.543 5.543 qs_vxc_create 14 8.0 0.000 0.000 3.629 3.629 xc_vxc_pw_create 14 9.0 0.117 0.117 3.629 3.629 prepare_preconditioner 1 5.0 0.000 0.000 3.079 3.079 make_preconditioner 1 6.0 0.000 0.000 3.079 3.079 dbcsr_multiply_generic 165 10.0 0.013 0.013 2.877 2.877 hfx_load_balance_count 1 12.0 2.769 2.769 2.769 2.769 hfx_load_balance_bin 1 12.0 2.758 2.758 2.758 2.758 fft_wrap_pw1pw2 237 10.7 0.003 0.003 2.752 2.752 fft_wrap_pw1pw2_140 150 12.1 0.896 0.896 2.634 2.634 calculate_rho_elec 15 7.4 0.119 0.119 2.603 2.603 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-hyb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.206 0.213 88.337 88.339 qs_energies 1 2.0 0.000 0.000 87.935 87.940 scf_env_do_scf 1 3.0 0.000 0.000 87.593 87.595 qs_ks_update_qs_env 8 5.0 0.000 0.000 85.473 85.475 rebuild_ks_matrix 7 6.0 0.000 0.000 85.462 85.464 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.002 85.462 85.464 hfx_ks_matrix 7 8.0 0.000 0.000 78.343 78.345 integrate_four_center 7 9.0 0.059 0.276 78.333 78.335 integrate_four_center_main 7 10.0 0.003 0.003 69.870 71.443 integrate_four_center_bin 448 11.0 69.867 71.440 69.867 71.440 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 46.446 46.447 init_scf_loop 1 4.0 0.000 0.000 41.144 41.145 integrate_four_center_load 7 10.0 0.000 0.000 5.448 5.449 hfx_load_balance 1 11.0 0.001 0.001 5.448 5.448 mp_sync 56 11.2 2.387 3.527 2.387 3.527 hfx_load_balance_bin 1 12.0 2.688 2.729 2.688 2.729 hfx_load_balance_count 1 12.0 2.680 2.717 2.680 2.717 parallel_gemm_fm_cosma 129 10.3 2.623 2.631 2.623 2.631 qs_vxc_create 14 8.0 0.000 0.000 2.073 2.073 xc_vxc_pw_create 14 9.0 0.007 0.008 2.073 2.073 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 1.832 1.834 ------------------------------------------------------------------------------- Plot: name="H2O-hyb_timings_32omp", title="Timings of H2O-hyb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32omp", name="rest", label="rest", y=18.835000000000008, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=71.219, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=28.197, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.769, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.758, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.896, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=8.091999999999999, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=69.867, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=2.623, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.68, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.688, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=2.387, yerr=0.0 Running GW_PBE_4benzene.inp with 1 threads and 32 ranks... done. Running GW_PBE_4benzene.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.014 134.823 134.823 qs_energies 1 2.0 0.000 0.000 134.460 134.460 mp2_main 1 3.0 0.000 0.000 131.312 131.312 mp2_gpw_main 1 4.0 0.000 0.000 131.203 131.203 rpa_ri_compute_en 1 5.0 0.000 0.000 126.617 126.617 rpa_num_int 1 6.0 0.001 0.001 126.607 126.607 compute_mat_P_omega 1 7.0 0.003 0.003 60.229 60.229 compute_mat_P_omega_contract 10 8.0 8.354 8.354 59.589 59.589 parallel_gemm_fm_cosma 105 8.4 58.842 58.842 58.842 58.842 dbt_total 2336 9.6 0.014 0.014 47.951 47.951 dbt_contract 787 11.0 0.064 0.064 40.604 40.604 dbt_tas_total 1149 12.2 0.299 0.299 39.109 39.109 compute_W_cubic_GW 10 7.0 0.003 0.003 38.782 38.782 dbt_tas_multiply 807 12.1 0.002 0.002 37.762 37.762 dbt_tas_dbm 807 14.1 0.004 0.004 30.901 30.901 dbm_multiply 807 16.1 30.891 30.891 30.891 30.891 dbt_tas_mm_1N 524 15.1 0.002 0.002 22.441 22.441 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 20.340 20.340 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 20.252 20.252 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 19.680 19.680 compute_mat_P_omega_calc_M_occ 250 9.0 8.401 8.401 17.404 17.404 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.968 7.968 dbt_tas_mm_2 251 15.0 0.002 0.002 6.904 6.904 compute_QP_energies 1 7.0 0.000 0.000 6.114 6.114 compute_self_energy_cubic_gw 1 8.0 0.161 0.161 6.113 6.113 dbt_copy 1103 10.7 0.105 0.105 5.981 5.981 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 4.575 4.575 contract_cubic_gw 21 9.0 0.000 0.000 4.326 4.326 dbm_reserve_blocks 3628 15.3 4.201 4.201 4.201 4.201 dbt_tas_reserve_blocks_index 3261 14.3 0.102 0.102 4.137 4.137 dbt_reserve_blocks_index 2280 13.1 0.062 0.062 3.274 3.274 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 3.208 3.208 scf_env_do_scf 1 3.0 0.000 0.000 3.026 3.026 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 3.026 3.026 get_2c_integrals 1 6.0 0.000 0.000 2.771 2.771 dbt_crop 1042 12.0 1.489 1.489 2.704 2.704 ------------------------------------------------------------------------------- From /workspace/artifacts/GW_PBE_4benzene_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.009 43.800 43.800 qs_energies 1 2.0 0.000 0.000 43.677 43.679 mp2_main 1 3.0 0.000 0.000 42.594 42.596 mp2_gpw_main 1 4.0 0.000 0.000 42.534 42.536 rpa_ri_compute_en 1 5.0 0.000 0.000 41.273 41.275 rpa_num_int 1 6.0 0.000 0.001 41.273 41.274 dbt_total 2336 9.6 0.016 0.017 33.152 33.159 compute_mat_P_omega 1 7.0 0.001 0.006 31.429 31.482 compute_mat_P_omega_contract 10 8.0 0.439 0.460 31.204 31.210 dbt_contract 787 11.0 0.039 0.040 24.934 24.940 dbt_tas_total 1149 12.2 0.086 0.095 22.215 22.221 dbt_tas_multiply 807 12.1 0.002 0.003 22.167 22.174 dbt_tas_dbm 807 14.1 0.003 0.003 15.304 15.316 dbm_multiply 807 16.1 10.937 12.376 10.937 12.376 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 10.400 10.405 mp_sync 8688 11.6 7.734 9.291 7.734 9.291 compute_mat_P_omega_calc_M_occ 250 9.0 0.422 0.446 8.845 8.851 dbt_tas_mm_2 251 15.0 0.002 0.002 7.476 7.480 dbt_copy 1149 10.8 0.024 0.026 6.733 7.144 dbt_reshape 1136 11.8 2.464 2.649 6.248 6.654 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.850 5.853 dbt_tas_mm_1N 524 15.1 0.001 0.002 5.104 5.703 parallel_gemm_fm_cosma 105 8.4 5.152 5.191 5.152 5.191 compute_QP_energies 1 7.0 0.000 0.000 3.934 3.935 compute_self_energy_cubic_gw 1 8.0 0.006 0.007 3.934 3.934 mp_waitall_2 3812 15.3 3.112 3.425 3.112 3.425 compute_W_cubic_GW 10 7.0 0.001 0.001 3.381 3.407 dbt_communicate_buffer 1136 12.8 0.054 0.060 2.888 3.180 contract_cubic_gw 21 9.0 0.000 0.000 2.972 2.973 dbm_reserve_blocks 3752 15.4 1.944 2.217 1.944 2.217 dbt_reserve_blocks_index 2887 13.1 0.078 0.097 1.919 2.195 dbt_reserve_blocks_index_array 2829 12.2 0.009 0.011 1.907 2.182 dbt_tas_reserve_blocks_index 3347 14.5 0.068 0.081 1.884 2.158 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.082 2.082 contract_P_omega_with_mat_L 10 8.0 0.000 0.000 1.949 1.963 dbt_crop 1042 12.0 0.908 1.120 1.504 1.688 convert_to_new_pgrid 2421 14.1 0.024 0.029 1.243 1.449 dbm_copy 1608 15.1 1.213 1.416 1.213 1.416 dbt_tas_replicate 405 14.1 0.540 0.689 1.210 1.261 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.259 1.259 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.151 1.154 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.112 1.116 dbt_tas_create_split 2550 15.2 0.005 0.006 1.048 1.082 dbt_tas_create_split_rows_or_c 2550 16.2 0.013 0.014 1.043 1.077 scf_env_do_scf 1 3.0 0.000 0.000 1.046 1.046 scf_env_do_scf_inner_loop 17 4.0 0.000 0.003 1.046 1.046 mp_sum_l 5765 13.7 0.757 0.957 0.757 0.957 mp_max_i 2042 9.6 0.720 0.901 0.720 0.901 ------------------------------------------------------------------------------- Plot: name="GW_PBE_4benzene_timings_32omp", title="Timings of GW_PBE_4benzene with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="rest", label="rest", y=24.134000000000015, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=58.842, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=30.891, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.401, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.354, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=4.201, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=11.595999999999997, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=5.152, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=10.937, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=0.422, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.439, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.944, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=7.734, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.112, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.464, yerr=0.0 Running RI-HFX_H2O-32.inp with 1 threads and 32 ranks... done. Running RI-HFX_H2O-32.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 204.647 204.647 qs_forces 1 2.0 0.000 0.000 204.125 204.125 rebuild_ks_matrix 7 6.6 0.000 0.000 202.533 202.533 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 202.533 202.533 hfx_ks_matrix 7 8.6 0.000 0.000 200.602 200.602 hfx_ri_update_ks 7 9.6 0.000 0.000 155.092 155.092 hfx_ri_update_ks_Pmat 7 10.6 30.147 30.147 155.085 155.085 dbt_total 849 11.0 0.006 0.006 149.177 149.177 qs_energies 1 3.0 0.000 0.000 138.625 138.625 scf_env_do_scf 1 4.0 0.000 0.000 138.278 138.278 qs_ks_update_qs_env 8 6.0 0.000 0.000 137.084 137.084 dbt_tas_total 369 13.4 0.377 0.377 130.096 130.096 dbt_contract 207 12.4 0.272 0.272 129.700 129.700 dbt_tas_multiply 216 13.5 0.001 0.001 125.478 125.478 dbt_tas_dbm 216 15.5 0.001 0.001 113.319 113.319 dbm_multiply 216 17.5 113.315 113.315 113.315 113.315 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 100.934 100.934 dbt_tas_mm_2 91 16.5 0.001 0.001 95.282 95.282 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 84.948 84.948 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 65.459 65.459 init_scf_loop 2 5.0 0.000 0.000 53.329 53.329 hfx_ri_update_forces 1 7.0 1.528 1.528 45.507 45.507 hfx_ri_forces_Pmat_3c 1 8.0 4.394 4.394 28.889 28.889 dbt_copy 423 11.8 0.049 0.049 14.850 14.850 precalc_derivatives 1 8.0 2.454 2.454 12.203 12.203 dbt_reshape 132 13.2 7.488 7.488 10.451 10.451 dbt_tas_mm_3T 77 17.1 0.000 0.000 10.167 10.167 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 9.331 9.331 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 7.428 7.428 dbt_tas_mm_3N 37 15.4 0.000 0.000 7.355 7.355 dbt_tas_reshape 168 14.5 0.009 0.009 6.159 6.159 dbm_reserve_blocks 1491 16.2 6.127 6.127 6.127 6.127 dbt_tas_reserve_blocks_index 1323 15.4 0.189 0.189 6.071 6.071 build_3c_derivatives 3 9.0 2.343 2.343 6.019 6.019 dbt_reserve_blocks_index 846 14.4 0.106 0.106 4.845 4.845 dbt_reserve_blocks_index_array 816 13.5 0.009 0.009 4.744 4.744 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 4.294 4.294 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-HFX_H2O-32_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.018 53.948 53.950 qs_forces 1 2.0 0.000 0.000 53.734 53.735 rebuild_ks_matrix 7 6.6 0.000 0.000 51.013 51.019 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 51.013 51.018 hfx_ks_matrix 7 8.6 0.000 0.000 49.474 49.476 dbt_total 849 11.0 0.007 0.007 43.972 43.982 dbt_contract 207 12.4 0.028 0.029 33.736 33.748 dbt_tas_total 369 13.4 0.047 0.049 29.807 29.812 dbt_tas_multiply 216 13.5 0.001 0.001 29.396 29.399 qs_energies 1 3.0 0.000 0.000 29.102 29.103 scf_env_do_scf 1 4.0 0.000 0.001 28.944 28.945 hfx_ri_update_ks 7 9.6 0.000 0.000 28.377 28.378 hfx_ri_update_ks_Pmat 7 10.6 1.389 1.515 28.373 28.374 qs_ks_update_qs_env 8 6.0 0.000 0.000 26.407 26.413 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 24.615 24.616 dbt_tas_dbm 216 15.5 0.001 0.002 22.389 22.391 hfx_ri_update_forces 1 7.0 0.062 0.066 21.096 21.097 dbm_multiply 216 17.5 18.605 19.386 18.605 19.386 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 16.812 16.815 hfx_ri_forces_Pmat_3c 1 8.0 0.188 0.200 15.489 15.499 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 12.430 12.433 init_scf_loop 2 5.0 0.000 0.000 12.131 12.131 dbt_tas_mm_2 91 16.5 0.001 0.001 10.045 10.046 dbt_copy 539 12.5 0.015 0.017 8.888 9.271 mp_sync 2901 12.8 6.830 8.207 6.830 8.207 dbt_reshape 393 13.9 3.226 3.353 6.670 6.933 dbt_tas_mm_3T 77 17.1 0.000 0.000 5.319 5.728 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 5.448 5.451 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.747 5.055 precalc_derivatives 1 8.0 0.100 0.110 4.232 4.232 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.607 3.607 mp_waitall_2 1318 16.2 3.388 3.576 3.388 3.576 dbm_reserve_blocks 1641 16.6 3.158 3.543 3.158 3.543 dbt_tas_reserve_blocks_index 1471 15.8 0.136 0.150 3.063 3.412 dbt_reserve_blocks_index 1107 14.8 0.119 0.133 2.546 2.832 dbt_reserve_blocks_index_array 1077 13.9 0.006 0.006 2.519 2.803 dbt_crop 372 13.7 1.840 1.998 2.598 2.712 dbt_communicate_buffer 393 14.9 0.013 0.013 2.340 2.438 build_3c_derivatives 3 9.0 0.189 0.239 2.235 2.240 convert_to_new_pgrid 648 15.5 0.040 0.075 1.998 2.202 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.992 1.996 dbm_copy 452 16.3 1.782 1.984 1.782 1.984 dbt_tas_replicate 170 15.1 0.706 0.788 1.797 1.906 mp_sum_l 5985 14.5 1.409 1.693 1.409 1.693 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.643 1.645 dbt_tas_copy 146 12.6 0.763 0.804 1.360 1.484 qs_scf_new_mos 6 6.0 0.000 0.000 1.458 1.463 qs_scf_loop_do_ot 6 7.0 0.000 0.000 1.458 1.463 ot_scf_mini 6 8.0 0.000 0.000 1.419 1.424 dbcsr_multiply_generic 155 10.8 0.006 0.038 1.410 1.423 dbt_tas_communicate_buffer 370 16.3 0.012 0.013 1.131 1.228 ------------------------------------------------------------------------------- Plot: name="RI-HFX_H2O-32_timings_32omp", title="Timings of RI-HFX_H2O-32 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="rest", label="rest", y=43.17599999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=113.315, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=30.147, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=7.488, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=6.127, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.394, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=17.164, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=18.605, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.389, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=3.226, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.158, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.188, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=6.83, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.388, yerr=0.0 Running RI-MP2_ammonia.inp with 1 threads and 32 ranks... done. Running RI-MP2_ammonia.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.013 189.347 189.347 qs_energies 1 2.0 0.000 0.000 189.171 189.171 mp2_main 1 3.0 0.000 0.000 184.237 184.237 mp2_gpw_main 1 4.0 0.001 0.001 183.902 183.902 mp2_ri_gpw_compute_in 1 5.0 0.638 0.638 138.534 138.534 mp2_ri_gpw_compute_in_loop 1 6.0 0.011 0.011 130.092 130.092 mp2_eri_3c_integrate_gpw 2656 7.0 0.016 0.016 79.695 79.695 integrate_v_rspace 2666 8.0 0.768 0.768 63.170 63.170 grid_integrate_task_list 2666 9.0 59.447 59.447 59.447 59.447 mp2_ri_gpw_compute_en 1 5.0 0.121 0.121 45.348 45.348 dbcsr_multiply_generic 5322 8.0 0.330 0.330 43.268 43.268 ao_to_mo_and_store_B_mult_1 2656 7.0 0.012 0.012 43.251 43.251 mp2_ri_gpw_compute_en_RI_loop 1 6.0 10.264 10.264 42.479 42.479 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.136 2.136 25.095 25.095 local_gemm 2080 8.0 22.959 22.959 22.959 22.959 multiply_cannon 5322 9.0 1.126 1.126 20.980 20.980 multiply_cannon_loop 5322 10.0 0.260 0.260 18.845 18.845 make_m2s 10644 9.0 0.064 0.064 18.784 18.784 make_images 10644 10.0 4.809 4.809 18.048 18.048 multiply_cannon_multrec 5322 11.0 16.006 16.006 16.052 16.052 fft_wrap_pw1pw2 53228 10.4 0.116 0.116 13.884 13.884 collocate_function 2656 8.0 6.794 6.794 12.932 12.932 hybrid_alltoall_any 13323 11.6 11.829 11.829 12.124 12.124 make_images_data 10644 11.0 0.071 0.071 12.033 12.033 fft_wrap_pw1pw2_20 21271 11.4 0.698 0.698 8.986 8.986 fft3d_s 53229 12.4 8.447 8.447 8.473 8.473 get_2c_integrals 1 6.0 0.000 0.000 7.804 7.804 compute_2c_integrals 1 7.0 0.005 0.005 7.352 7.352 compute_2c_integrals_loop_lm 1 8.0 0.009 0.009 7.340 7.340 mp2_eri_2c_integrate_gpw 1 9.0 0.784 0.784 7.331 7.331 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.942 2.942 7.036 7.036 mp2_ri_gpw_compute_en_ener 2080 7.0 5.117 5.117 5.117 5.117 potential_pw2rs 5322 10.0 0.147 0.147 4.953 4.953 copy_dbcsr_to_fm 2679 8.0 0.043 0.043 4.622 4.622 scf_env_do_scf 1 3.0 0.000 0.000 4.549 4.549 scf_env_do_scf_inner_loop 10 4.0 0.002 0.002 4.549 4.549 fft_wrap_pw1pw2_10 31893 11.5 0.239 0.239 4.542 4.542 dbcsr_finalize 10708 9.5 0.339 0.339 3.955 3.955 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.014 38.190 38.190 qs_energies 1 2.0 0.000 0.000 38.032 38.033 mp2_main 1 3.0 0.000 0.000 35.981 35.981 mp2_gpw_main 1 4.0 0.001 0.002 35.867 35.868 mp2_ri_gpw_compute_in 1 5.0 0.045 0.045 17.962 18.364 mp2_ri_gpw_compute_en 1 5.0 0.233 0.237 17.837 18.307 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 16.698 17.092 mp2_ri_gpw_compute_en_RI_loop 1 6.0 2.038 2.121 16.630 16.634 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 13.335 13.593 integrate_v_rspace 93 8.1 0.132 0.163 13.272 13.524 grid_integrate_task_list 93 9.1 12.963 13.203 12.963 13.203 mp2_ri_gpw_compute_en_expansio 65 7.0 0.120 0.132 11.344 11.805 local_gemm 65 8.0 11.224 11.686 11.224 11.686 mp2_ri_gpw_compute_en_comm 17 7.0 0.087 0.114 2.852 3.432 dbcsr_multiply_generic 176 8.0 0.011 0.012 2.995 3.400 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 2.978 3.383 mp_sendrecv_dm3 1054 8.0 2.245 2.876 2.245 2.876 scf_env_do_scf 1 3.0 0.000 0.000 1.931 1.932 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 1.931 1.932 multiply_cannon 176 9.0 0.020 0.022 1.762 1.917 multiply_cannon_loop 176 10.0 0.003 0.003 1.696 1.845 multiply_cannon_multrec 246 11.0 1.467 1.572 1.474 1.580 make_m2s 352 9.0 0.004 0.004 1.185 1.457 make_images 352 10.0 0.042 0.048 1.173 1.444 get_2c_integrals 1 6.0 0.000 0.001 1.200 1.226 qs_scf_new_mos 10 5.0 0.000 0.000 0.954 0.966 mp_min_d 2 7.0 0.411 0.867 0.411 0.867 eigensolver 11 5.8 0.001 0.001 0.864 0.865 hybrid_alltoall_any 458 11.4 0.612 0.842 0.632 0.864 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 0.393 0.863 make_images_data 352 11.0 0.005 0.006 0.627 0.859 compute_2c_integrals 1 7.0 0.003 0.004 0.846 0.856 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 0.732 0.765 mp2_eri_2c_integrate_gpw 1 9.0 0.204 0.211 0.731 0.764 ------------------------------------------------------------------------------- Plot: name="RI-MP2_ammonia_timings_32omp", title="Timings of RI-MP2_ammonia with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="rest", label="rest", y=68.84200000000001, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=59.447, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.959, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.829, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=10.264, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.0, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_32mpi", title="Timings of RI-MP2_ammonia with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="rest", label="rest", y=7.640999999999998, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.963, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=11.224, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=1.467, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.612, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=2.038, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=2.245, yerr=0.0 Running diag_cu144_broy.inp with 1 threads and 32 ranks... done. Running diag_cu144_broy.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/diag_cu144_broy_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.157 0.157 123.692 123.692 qs_energies 1 2.0 0.000 0.000 122.293 122.293 scf_env_do_scf 1 3.0 0.000 0.000 116.481 116.481 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 116.481 116.481 qs_ks_update_qs_env 15 5.0 0.000 0.000 57.563 57.563 rebuild_ks_matrix 15 6.0 0.000 0.000 57.312 57.312 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 57.312 57.312 qs_vxc_create 15 8.0 0.034 0.034 42.911 42.911 qs_scf_new_mos 15 5.0 0.000 0.000 39.938 39.938 calculate_dispersion_nonloc 15 9.0 6.466 6.466 37.623 37.623 fft_wrap_pw1pw2 1086 10.0 0.018 0.018 31.564 31.564 eigensolver 15 6.0 0.002 0.002 29.734 29.734 fft_wrap_pw1pw2_150 765 11.0 9.184 9.184 23.726 23.726 cp_fm_diag_elpa 15 7.0 0.000 0.000 22.836 22.836 cp_fm_diag_elpa_base 15 8.0 21.444 21.444 22.835 22.835 qs_rho_update_rho_low 16 5.0 0.000 0.000 15.047 15.047 calculate_rho_elec 16 6.0 0.217 0.217 15.047 15.047 grid_collocate_task_list 16 7.0 13.394 13.394 13.394 13.394 sum_up_and_integrate 15 8.0 0.000 0.000 13.312 13.312 integrate_v_rspace 15 9.0 0.020 0.020 13.299 13.299 grid_integrate_task_list 15 10.0 12.567 12.567 12.567 12.567 fft3d_s 1087 12.0 9.835 9.835 9.842 9.842 pw_scatter_s 585 12.1 8.995 8.995 8.995 8.995 fft_wrap_pw1pw2_200 197 11.3 1.864 1.864 7.626 7.626 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.543 7.543 dbcsr_complete_redistribute 46 8.3 2.201 2.201 7.076 7.076 vdW_energy 15 10.0 5.860 5.860 5.860 5.860 cp_fm_cholesky_restore 45 7.0 5.532 5.532 5.532 5.532 xc_vxc_pw_create 15 9.0 0.222 0.222 5.253 5.253 gspace_mixing 14 5.0 0.171 0.171 4.650 4.650 broyden_mixing 14 6.0 3.985 3.985 3.985 3.985 xc_pw_derive 90 11.0 0.001 0.001 3.702 3.702 dbcsr_finalize 159 9.9 0.016 0.016 3.376 3.376 dbcsr_merge_all 91 11.1 0.114 0.114 3.228 3.228 calculate_dm_sparse 15 6.0 0.016 0.016 3.154 3.154 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 3.035 3.035 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.992 2.992 cp_fm_uplo_to_full 30 8.0 2.757 2.757 2.757 2.757 xc_pw_divergence 15 10.0 0.000 0.000 2.544 2.544 ------------------------------------------------------------------------------- From /workspace/artifacts/diag_cu144_broy_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.015 60.350 60.352 qs_energies 1 2.0 0.000 0.000 60.026 60.028 scf_env_do_scf 1 3.0 0.000 0.000 56.200 56.201 scf_env_do_scf_inner_loop 15 4.0 0.001 0.004 56.200 56.201 qs_ks_update_qs_env 15 5.0 0.000 0.000 24.587 24.603 rebuild_ks_matrix 15 6.0 0.000 0.000 24.548 24.563 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.004 24.548 24.563 qs_rho_update_rho_low 16 5.0 0.000 0.000 16.255 16.261 calculate_rho_elec 16 6.0 0.007 0.007 16.255 16.261 qs_scf_new_mos 15 5.0 0.000 0.000 15.510 15.807 sum_up_and_integrate 15 8.0 0.000 0.001 14.637 14.693 integrate_v_rspace 15 9.0 0.001 0.001 14.628 14.687 eigensolver 15 6.0 0.001 0.002 14.270 14.314 grid_collocate_task_list 16 7.0 12.855 13.604 12.855 13.604 grid_integrate_task_list 15 10.0 12.648 13.041 12.648 13.041 cp_fm_diag_elpa 15 7.0 0.000 0.000 10.380 10.385 cp_fm_diag_elpa_base 15 8.0 10.240 10.274 10.373 10.375 qs_vxc_create 15 8.0 0.001 0.001 9.467 9.477 calculate_dispersion_nonloc 15 9.0 0.761 0.787 7.533 7.554 fft_wrap_pw1pw2 1086 10.0 0.022 0.025 7.192 7.276 fft3d_ps 1086 12.0 2.547 2.828 5.464 5.757 fft_wrap_pw1pw2_150 765 11.0 0.151 0.174 4.649 4.693 cp_fm_cholesky_restore 45 7.0 3.737 3.813 3.737 3.813 density_rs2pw 16 7.0 0.001 0.001 3.254 3.535 mp_waitany 520 11.3 2.239 3.455 2.239 3.455 transfer_rs2pw 82 8.0 0.001 0.001 2.987 3.450 mp_alltoall_z22v 1086 14.0 2.344 2.801 2.344 2.801 transfer_rs2pw_200 18 8.8 0.028 0.032 1.501 2.671 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.578 2.578 fft_wrap_pw1pw2_200 197 11.3 0.111 0.123 2.418 2.476 build_core_hamiltonian_matrix 1 4.0 0.000 0.001 2.274 2.473 xc_vxc_pw_create 15 9.0 0.016 0.021 1.934 1.963 transfer_rs2pw_30 16 9.0 0.007 0.008 0.846 1.880 mp_sendrecv_dv 1488 10.0 0.844 1.879 0.844 1.879 mp_alltoall_d11v 217 9.2 1.677 1.862 1.677 1.862 x_to_yz 585 13.1 0.292 0.325 1.489 1.686 yz_to_x 501 12.9 0.253 0.340 1.401 1.683 rs_gather_matrices 15 10.0 0.023 0.027 1.417 1.605 build_core_ppnl 1 5.0 1.384 1.526 1.384 1.526 xc_pw_derive 90 11.0 0.001 0.001 1.305 1.395 vdW_energy 15 10.0 1.344 1.383 1.344 1.383 ------------------------------------------------------------------------------- Plot: name="diag_cu144_broy_timings_32omp", title="Timings of diag_cu144_broy with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32omp", name="rest", label="rest", y=51.73599999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=21.444, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.394, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.567, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.835, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=9.184, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=5.532, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=18.172000000000004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=10.24, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=12.855, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.648, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.151, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.737, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.547, yerr=0.0 Running bench_dftb.inp with 1 threads and 32 ranks... done. Running bench_dftb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/bench_dftb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.072 0.072 694.747 694.747 qs_energies 1 2.0 0.000 0.000 694.618 694.618 ls_scf 1 3.0 0.000 0.000 693.180 693.180 ls_scf_main 1 4.0 0.001 0.001 672.688 672.688 density_matrix_trs4 11 5.0 0.005 0.005 584.908 584.908 dbcsr_multiply_generic 185 6.1 0.844 0.844 518.920 518.920 multiply_cannon 185 7.1 0.231 0.231 478.003 478.003 multiply_cannon_loop 185 8.1 0.820 0.820 467.870 467.870 multiply_cannon_multrec 185 9.1 457.785 457.785 457.831 457.831 ls_scf_dm_to_ks 11 5.0 0.000 0.000 83.623 83.623 matrix_ls_to_qs 11 6.0 0.000 0.000 80.177 80.177 arnoldi_extremal 12 6.1 0.000 0.000 61.542 61.542 arnoldi_normal_ev 12 7.1 0.024 0.024 61.542 61.542 build_subspace 23 8.1 0.066 0.066 60.404 60.404 dbcsr_matrix_vector_mult 652 9.0 0.207 0.207 60.112 60.112 dbcsr_matrix_vector_mult_local 652 10.0 58.762 58.762 58.771 58.771 dbcsr_copy 761 7.5 1.668 1.668 47.696 47.696 dbcsr_copy_into_existing 11 8.0 46.008 46.008 46.008 46.008 dbcsr_complete_redistribute 23 7.5 25.894 25.894 37.198 37.198 matrix_decluster 11 7.0 0.000 0.000 34.168 34.168 make_m2s 370 7.1 0.018 0.018 30.566 30.566 make_images 370 8.1 7.213 7.213 28.638 28.638 dbcsr_finalize 559 7.6 1.192 1.192 21.282 21.282 dbcsr_merge_all 510 8.6 6.681 6.681 19.132 19.132 ls_scf_init_scf 1 4.0 0.000 0.000 14.989 14.989 ls_scf_init_matrix_S 1 5.0 0.000 0.000 14.483 14.483 ------------------------------------------------------------------------------- From /workspace/artifacts/bench_dftb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.015 84.027 84.028 qs_energies 1 2.0 0.000 0.000 83.840 83.841 ls_scf 1 3.0 0.000 0.000 83.793 83.794 ls_scf_main 1 4.0 0.001 0.007 80.635 80.636 density_matrix_trs4 11 5.0 0.006 0.006 77.853 77.961 dbcsr_multiply_generic 185 6.1 0.060 0.080 73.892 74.131 multiply_cannon 185 7.1 0.035 0.037 61.186 62.163 multiply_cannon_loop 185 8.1 0.144 0.151 58.626 59.577 multiply_cannon_multrec 1480 9.1 35.526 37.598 35.880 37.952 mp_waitall_1 11936 10.3 20.877 22.964 20.877 22.964 multiply_cannon_metrocomm3 1480 9.1 0.013 0.016 16.191 18.952 make_m2s 370 7.1 0.036 0.040 7.611 7.691 make_images 370 8.1 0.504 0.536 7.493 7.574 calculate_norms 2960 9.1 4.818 5.010 4.818 5.010 mp_sum_l 799 7.0 4.162 4.701 4.162 4.701 make_images_data 370 9.1 0.010 0.011 3.394 3.619 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.001 3.037 3.580 hybrid_alltoall_any 393 9.9 0.225 1.303 2.887 3.104 arnoldi_extremal 12 6.1 0.000 0.001 2.942 2.956 arnoldi_normal_ev 12 7.1 0.001 0.005 2.941 2.955 build_subspace 23 8.1 0.022 0.026 2.818 2.822 multiply_cannon_metrocomm1 1480 9.1 0.005 0.006 1.560 2.568 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.426 2.494 dbcsr_matrix_vector_mult 652 9.0 0.014 0.057 2.407 2.493 ls_scf_init_scf 1 4.0 0.000 0.000 2.272 2.273 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.241 2.250 matrix_ls_to_qs 11 6.0 0.000 0.000 2.130 2.220 dbcsr_complete_redistribute 23 7.5 1.127 1.180 2.108 2.192 make_images_pack 370 9.1 2.000 2.146 2.003 2.150 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 2.054 2.057 matrix_decluster 11 7.0 0.000 0.000 1.932 2.023 dbcsr_matrix_vector_mult_local 652 10.0 1.676 1.762 1.677 1.763 buffer_matrices_ensure_size 370 8.1 1.564 1.734 1.564 1.734 ------------------------------------------------------------------------------- Plot: name="bench_dftb_timings_32omp", title="Timings of bench_dftb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32omp", name="rest", label="rest", y=99.08499999999992, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=457.785, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=58.762, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=46.008, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=25.894, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="make_images", label="make_images", y=7.213, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="make_images_pack", label="make_images_pack", y=0.0, yerr=0.0 Plot: name="bench_dftb_timings_32mpi", title="Timings of bench_dftb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32mpi", name="rest", label="rest", y=13.337000000000003, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=35.526, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.676, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.127, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images", label="make_images", y=0.504, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.818, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=4.162, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=20.877, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=2.0, yerr=0.0 Running dbcsr.inp with 1 threads and 32 ranks... done. Running dbcsr.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/dbcsr_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 283.265 283.265 lib_test 1 2.0 0.000 0.000 283.261 283.261 dbcsr_run_tests 3 3.0 0.000 0.000 283.261 283.261 test_multiplies_multiproc 3 4.0 0.001 0.001 269.075 269.075 dbcsr_multiply_generic 9 5.0 0.002 0.002 260.401 260.401 multiply_cannon 9 6.0 0.002 0.002 249.844 249.844 multiply_cannon_loop 9 7.0 0.022 0.022 249.560 249.560 multiply_cannon_multrec 9 8.0 249.538 249.538 249.538 249.538 dbcsr_make_random_matrix 9 4.0 10.062 10.062 14.038 14.038 dbcsr_finalize 27 5.7 0.020 0.020 8.013 8.013 dbcsr_redistribute 9 5.0 4.721 4.721 6.992 6.992 dbcsr_merge_all 18 6.5 3.194 3.194 6.956 6.956 make_m2s 18 6.0 0.001 0.001 5.818 5.818 make_images 18 7.0 0.504 0.504 5.764 5.764 ------------------------------------------------------------------------------- From /workspace/artifacts/dbcsr_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.005 28.652 28.653 lib_test 1 2.0 0.000 0.000 28.627 28.645 dbcsr_run_tests 3 3.0 0.000 0.001 28.627 28.644 test_multiplies_multiproc 3 4.0 0.000 0.003 27.914 27.968 dbcsr_multiply_generic 9 5.0 0.001 0.001 26.489 26.572 multiply_cannon 9 6.0 0.001 0.002 22.403 24.202 multiply_cannon_loop 9 7.0 0.002 0.002 22.101 23.925 multiply_cannon_multrec 72 8.0 16.381 17.426 16.382 17.427 mp_waitall_1 576 9.2 6.081 7.535 6.081 7.535 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 5.538 7.108 mp_sum_l 70 5.1 2.809 4.126 2.809 4.126 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 2.794 4.111 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.177 0.937 make_m2s 18 6.0 0.001 0.001 0.770 0.800 make_images 18 7.0 0.016 0.022 0.767 0.798 dbcsr_make_random_matrix 9 4.0 0.496 0.577 0.687 0.729 dbcsr_finalize 27 5.7 0.000 0.000 0.599 0.669 dbcsr_data_release 444 7.6 0.534 0.606 0.534 0.606 dbcsr_merge_all 18 6.5 0.088 0.105 0.526 0.589 ------------------------------------------------------------------------------- Plot: name="dbcsr_timings_32omp", title="Timings of dbcsr with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32omp", name="rest", label="rest", y=15.245999999999981, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=249.538, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=10.062, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.721, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.194, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="make_images", label="make_images", y=0.504, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=2.247, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.381, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.496, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.088, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="make_images", label="make_images", y=0.016, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=6.081, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.809, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.534, yerr=0.0 Running MQAE_single_node.inp with 1 threads and 32 ranks... done. Running MQAE_single_node.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/MQAE_single_node_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.082 171.257 171.257 qs_mol_dyn_low 1 2.0 0.004 0.004 169.920 169.920 qs_forces 6 3.8 0.001 0.001 115.998 115.998 qs_energies 6 4.8 0.000 0.000 111.236 111.236 scf_env_do_scf 6 5.8 0.001 0.001 108.504 108.504 scf_env_do_scf_inner_loop 113 6.2 0.012 0.012 103.831 103.831 rebuild_ks_matrix 119 8.1 0.001 0.001 85.239 85.239 qs_ks_build_kohn_sham_matrix 119 9.1 0.015 0.015 85.239 85.239 qs_ks_update_qs_env 119 7.3 0.001 0.001 80.984 80.984 velocity_verlet 5 3.0 0.003 0.003 74.243 74.243 fft_wrap_pw1pw2 2059 12.4 0.033 0.033 67.245 67.245 fft_wrap_pw1pw2_150 1321 13.9 20.442 20.442 66.005 66.005 qs_vxc_create 119 10.1 0.002 0.002 52.938 52.938 xc_vxc_pw_create 119 11.1 2.000 2.000 52.937 52.937 qmmm_el_coupling 6 3.8 0.000 0.000 45.941 45.941 qmmm_elec_with_gaussian 6 4.8 0.019 0.019 45.937 45.937 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 45.272 45.272 qmmm_elec_gaussian_low_G 6 6.8 44.424 44.424 44.424 44.424 xc_pw_derive 714 13.1 0.005 0.005 38.219 38.219 xc_pw_divergence 119 12.1 0.002 0.002 25.856 25.856 xc_rho_set_and_dset_create 119 12.1 3.090 3.090 24.876 24.876 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.220 24.220 calculate_rho_elec 119 8.3 1.680 1.680 24.219 24.219 fft3d_s 2060 14.4 21.560 21.560 21.572 21.572 pw_scatter_s 1095 14.8 20.496 20.496 20.496 20.496 density_rs2pw 119 9.3 0.004 0.004 13.177 13.177 sum_up_and_integrate 119 10.1 0.002 0.002 11.707 11.707 qs_ks_ddapc 119 10.1 0.002 0.002 11.655 11.655 integrate_v_rspace 119 11.1 0.025 0.025 11.569 11.569 grid_collocate_task_list 119 9.3 9.362 9.362 9.362 9.362 pw_integral_ab_c1d_c1d_gs 280 11.0 8.514 8.514 8.514 8.514 potential_pw2rs 119 12.1 0.093 0.093 7.479 7.479 pw_poisson_solve 125 9.9 0.002 0.002 6.145 6.145 cp_ddapc_apply_CD 119 11.1 0.024 0.024 5.874 5.874 qmmm_forces 6 3.8 0.002 0.002 5.380 5.380 qmmm_forces_with_gaussian 6 4.8 0.020 0.020 4.986 4.986 init_scf_loop 6 6.8 0.000 0.000 4.670 4.670 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.319 4.319 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.273 4.273 grid_integrate_task_list 119 12.1 4.064 4.064 4.064 4.064 qs_scf_new_mos 113 7.2 0.001 0.001 3.904 3.904 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.903 3.903 ot_scf_mini 113 9.2 0.001 0.001 3.744 3.744 qmmm_forces_gaussian_low_G 6 6.8 3.534 3.534 3.534 3.534 dbcsr_multiply_generic 2598 12.3 0.093 0.093 3.447 3.447 ------------------------------------------------------------------------------- From /workspace/artifacts/MQAE_single_node_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.039 60.324 60.325 qs_mol_dyn_low 1 2.0 0.003 0.004 59.079 59.130 qs_forces 6 3.8 0.001 0.001 45.300 45.302 qs_energies 6 4.8 0.000 0.000 43.300 43.301 scf_env_do_scf 6 5.8 0.000 0.001 42.241 42.242 scf_env_do_scf_inner_loop 113 6.2 0.003 0.019 40.476 40.477 rebuild_ks_matrix 119 8.1 0.000 0.000 29.938 29.946 qs_ks_build_kohn_sham_matrix 119 9.1 0.018 0.019 29.937 29.946 qs_ks_update_qs_env 119 7.3 0.001 0.001 28.187 28.195 velocity_verlet 5 3.0 0.002 0.004 23.453 23.456 fft_wrap_pw1pw2 2059 12.4 0.041 0.045 18.003 18.452 fft_wrap_pw1pw2_150 1321 13.9 0.756 0.838 17.239 17.646 fft3d_ps 2059 14.4 7.231 8.124 13.864 14.744 qs_vxc_create 119 10.1 0.002 0.002 14.697 14.703 xc_vxc_pw_create 119 11.1 0.166 0.230 14.695 14.701 qs_rho_update_rho_low 119 7.3 0.001 0.001 11.526 11.529 calculate_rho_elec 119 8.3 0.049 0.057 11.526 11.529 xc_pw_derive 714 13.1 0.008 0.009 11.129 11.506 sum_up_and_integrate 119 10.1 0.002 0.002 10.607 10.651 integrate_v_rspace 119 11.1 0.004 0.005 10.540 10.594 qmmm_forces 6 3.8 0.002 0.003 8.014 8.014 qmmm_forces_with_gaussian 6 4.8 0.009 0.010 7.276 7.905 xc_pw_divergence 119 12.1 0.004 0.004 7.496 7.758 density_rs2pw 119 9.3 0.005 0.007 7.219 7.631 xc_rho_set_and_dset_create 119 12.1 0.389 0.490 6.790 7.010 potential_pw2rs 119 12.1 0.007 0.007 6.622 6.643 mp_alltoall_z22v 2059 16.4 5.180 6.117 5.180 6.117 qmmm_el_coupling 6 3.8 0.000 0.000 5.089 5.211 qmmm_elec_with_gaussian 6 4.8 0.003 0.004 5.087 5.209 transfer_pw2rs 500 12.8 0.005 0.006 4.819 4.838 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.872 4.507 grid_collocate_task_list 119 9.3 4.097 4.407 4.097 4.407 transfer_rs2pw 488 10.2 0.007 0.011 3.897 4.239 x_to_yz 1095 15.8 0.746 0.864 3.441 3.928 mp_waitany 4028 12.8 3.364 3.860 3.364 3.860 qmmm_forces_gaussian_low_G 6 6.8 3.175 3.814 3.175 3.814 yz_to_x 964 15.0 0.660 0.788 3.144 3.806 grid_integrate_task_list 119 12.1 3.702 3.783 3.702 3.783 transfer_pw2rs_150 125 13.9 1.511 1.630 3.534 3.586 transfer_rs2pw_150 125 11.2 1.097 1.215 2.889 3.211 pw_restrict_s3 18 5.8 1.408 1.463 2.814 2.966 qs_scf_new_mos 113 7.2 0.001 0.001 2.751 2.761 qs_scf_loop_do_ot 113 8.2 0.001 0.001 2.750 2.761 dbcsr_multiply_generic 2598 12.3 0.060 0.062 2.523 2.620 ot_scf_mini 113 9.2 0.001 0.001 2.604 2.612 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.249 2.372 pw_prolongate_s3 18 6.8 1.147 1.183 2.249 2.372 qs_ks_ddapc 119 10.1 0.003 0.004 2.084 2.169 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.116 2.155 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.770 1.771 init_scf_loop 6 6.8 0.000 0.000 1.761 1.762 pw_derive 1089 13.4 1.541 1.703 1.541 1.703 pw_copy 2027 12.4 1.525 1.665 1.525 1.665 qmmm_elec_gaussian_low_G 6 6.8 1.603 1.643 1.603 1.643 pw_poisson_solve 125 9.9 0.003 0.003 1.536 1.628 ot_mini 113 10.2 0.001 0.001 1.608 1.614 pw_gather_p 964 14.0 1.352 1.603 1.352 1.603 mp_sum_d 5830 12.2 1.018 1.403 1.018 1.403 mp_waitall_1 178435 16.4 1.239 1.368 1.239 1.368 pw_integral_ab_r3d_r3d_rs 2481 7.4 0.949 1.020 1.140 1.234 qs_ot_get_derivative 113 11.2 0.001 0.001 1.202 1.213 ------------------------------------------------------------------------------- Plot: name="MQAE_single_node_timings_32omp", title="Timings of MQAE_single_node with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32omp", name="rest", label="rest", y=50.909000000000006, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=44.424, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=21.56, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=20.496, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=20.442, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.362, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=4.064, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=34.391, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.603, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.756, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.097, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.702, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=7.231, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_waitany", label="mp_waitany", y=3.364, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.18, yerr=0.0 Summary: Performance test took 46 minutes. Status: OK ---> Removed intermediate container c4562ad90f8a ---> f1b07c51eb71 Step 44/45 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 5213c78b031f ---> Removed intermediate container 5213c78b031f ---> 9f03df21a6bc Step 45/45 : ENTRYPOINT [] ---> Running in ef39b4e33164 ---> Removed intermediate container ef39b4e33164 ---> 0218461bbed1 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0218461bbed1 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-openmp:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2025-11-26 15:00:37+00:00