StartDate: 2026-07-18 06:09:22+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 91110302175ac84db4f2acd14af165957a4d7544 CommitTime: 2026-07-17 23:04:52 +0200 CommitAuthor: dependabot[bot] CommitSubject: Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604) #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=91110302175ac84db4f2acd14af165957a4d7544 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 423.1MB Step 1/42 : FROM ubuntu:26.04 26.04: Pulling from library/ubuntu ed819469700f: Pulling fs layer a3679419df18: Pulling fs layer a3679419df18: Verifying Checksum a3679419df18: Download complete ed819469700f: Verifying Checksum ed819469700f: Download complete ed819469700f: Pull complete a3679419df18: Pull complete Digest: sha256:3131b4cc82a783df6c9df078f86e01819a13594b865c2cad47bd1bca2b7063bb Status: Downloaded newer image for ubuntu:26.04 ---> de7345b16e94 Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 6c5601b5ec40 Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 9e90a5e50b56 Step 4/42 : RUN ./install_requirements.sh ubuntu:26.04 ---> Using cache ---> 25ef34fbff31 Step 5/42 : RUN mkdir scripts ---> Using cache ---> 02e117f3f7bb Step 6/42 : COPY ./tools/toolchain/scripts/VERSION ./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 ---> e18c26c79567 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 5bbf58646d8a Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run ---> Using cache ---> 7c95242fbd6e Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> e4aca756f726 Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 8da0252773f5 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> ef7c0209f35f Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 4a87f75b490f Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> b2d4831556f9 Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a16f2cdbeccd Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 92257d442b5e Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 0069c0e5acd8 Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1827e7b8be4c Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 2090c7f4fe81 Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> c18cfaa10c8f Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 225e82b64123 Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 61c08d3bd222 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6c7c3abb5de7 Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 2c7a6e302337 Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> a0a392802e65 Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 3303c790d58d Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> f7f73a4dc737 Step 27/42 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> ece59fd1437e Step 28/42 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 8301c979957c Step 29/42 : WORKDIR /opt/cp2k ---> Using cache ---> 2dd83432bdb4 Step 30/42 : COPY ./src ./src ---> Using cache ---> f54313d37164 Step 31/42 : COPY ./data ./data ---> Using cache ---> 1852e204e26e Step 32/42 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> f26aa706695d Step 33/42 : COPY ./cmake ./cmake ---> Using cache ---> 917529cdf3b2 Step 34/42 : COPY ./CMakeLists.txt . ---> Using cache ---> 92262945e8f9 Step 35/42 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> Using cache ---> a245fad9f4db Step 36/42 : RUN ./build_cp2k.sh toolchain psmp ---> Running in 5a56fe69a902 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 15.2.0 -- The C compiler identification is GNU 15.2.0 -- The CXX compiler identification is GNU 15.2.0 -- 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 "2.5.1") -- Found Python: /usr/bin/python3.14 (found version "3.14.4") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") 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 "5.0") 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 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- 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-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- 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") ------------------------------------------------------------ - 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 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- Found MPI: TRUE (found version "5.0") 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 -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/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-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibFCI: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a -- 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 -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- 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-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/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") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k-toolchain/install/plumed-2.10.1/include -- Found MPI: TRUE (found version "5.0") 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 -- Checking for modules 'mclf;mcl' -- Package 'mclf' not found -- Package 'mcl' not found -- Found MiMiC: True -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.1/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. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - LibXC - 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 - GauXC - Package directory: /opt/cp2k-toolchain/install/gauxc-1.1-skala-cp2k-fixes/lib/cmake/gauxc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/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 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - PLUMED - Include directories: /opt/cp2k-toolchain/install/plumed-2.10.1/include - Libraries: /opt/cp2k-toolchain/install/plumed-2.10.1/lib/libplumed.so - LIBXS - Include directories: - Libraries: - 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 - MiMiC - Include directories: /opt/cp2k-toolchain/install/mcl-3.0.0/include/MiMiC/ - Libraries: /opt/cp2k-toolchain/install/mcl-3.0.0/lib/MiMiC/libmclf.so;/opt/cp2k-toolchain/install/mcl-3.0.0/lib/MiMiC/libmcl.so - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-15.2.0 - Libraries: - DeePMD - ACE - Include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2025.12.4.p1/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - LibSMEAGOL - Include directories: /opt/cp2k-toolchain/install/libsmeagol-1.2/include - Libraries: /opt/cp2k-toolchain/install/libsmeagol-1.2/lib/libsmeagol.a - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-15.2.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibFCI - Libraries: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a - Libvori - Libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a - TREXIO - Include directories: /opt/cp2k-toolchain/install/trexio-2.6.1/include - Libraries: /opt/cp2k-toolchain/install/trexio-2.6.1/lib/libtrexio.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 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - Hardware acceleration - DLA-Future - LibGint - OpenPMD After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (7.4s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 5a56fe69a902 ---> 5e4d8eb1c041 Step 37/42 : COPY ./benchmarks ./benchmarks ---> 60a4bf4852ac Step 38/42 : COPY ./tools/regtesting ./tools/regtesting ---> 9b21c5568004 Step 39/42 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e73cf4df3a9e Step 40/42 : RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ---> Running in cb95353f19c5 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc gauxc gauxc_mpi gauxc_onedft gauxc_host elpa parallel scalapack mpi_f08 cosma ace deepmd libxs libxsmm plumed2 spglib libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc hdf5 trexio libfci libsmeagol greenx ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_32omp", title="Total Timings with 32 OpenMP Threads", ylabel="time [s]" Plot: name="total_timings_32mpi", title="Total Timings with 32 MPI Ranks", ylabel="time [s]" 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 0.028 0.028 93.010 93.010 qs_mol_dyn_low 1 2.0 0.004 0.004 92.479 92.479 qs_forces 11 3.9 0.002 0.002 92.438 92.438 qs_energies 11 4.9 0.001 0.001 86.548 86.548 scf_env_do_scf 11 5.9 0.001 0.001 75.013 75.013 scf_env_do_scf_inner_loop 108 6.5 0.016 0.016 60.603 60.603 velocity_verlet 10 3.0 0.002 0.002 59.548 59.548 dbcsr_multiply_generic 2286 12.5 0.192 0.192 26.849 26.849 qs_scf_new_mos 108 7.5 0.001 0.001 24.366 24.366 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.365 24.365 ot_scf_mini 108 9.5 0.002 0.002 22.495 22.495 rebuild_ks_matrix 119 8.3 0.001 0.001 21.987 21.987 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.016 21.986 21.986 qs_ks_update_qs_env 119 7.6 0.001 0.001 20.436 20.436 qs_rho_update_rho_low 119 7.7 0.001 0.001 20.021 20.021 calculate_rho_elec 119 8.7 0.979 0.979 20.020 20.020 make_m2s 4572 13.5 0.047 0.047 17.033 17.033 grid_collocate_task_list 119 9.7 15.197 15.197 15.197 15.197 init_scf_loop 11 6.9 0.000 0.000 14.272 14.272 ot_mini 108 10.5 0.001 0.001 13.901 13.901 sum_up_and_integrate 119 10.3 0.002 0.002 12.352 12.352 integrate_v_rspace 119 11.3 0.115 0.115 12.284 12.284 make_images 4572 14.5 2.124 2.124 12.075 12.075 prepare_preconditioner 11 7.9 0.000 0.000 11.156 11.156 make_preconditioner 11 8.9 0.000 0.000 11.156 11.156 make_full_inverse_cholesky 11 9.9 0.030 0.030 9.638 9.638 grid_integrate_task_list 119 12.3 9.635 9.635 9.635 9.635 hybrid_alltoall_any 4725 16.4 7.762 7.762 8.207 8.207 make_images_data 4572 15.5 0.038 0.038 7.897 7.897 ot_diis_step 108 11.5 0.005 0.005 7.240 7.240 fft_wrap_pw1pw2 1201 11.6 0.011 0.011 6.976 6.976 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.767 6.767 apply_single 119 13.6 0.000 0.000 6.767 6.767 qs_ot_get_derivative 108 11.5 0.001 0.001 6.648 6.648 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.874 5.874 fft_wrap_pw1pw2_140 487 12.2 0.984 0.984 5.789 5.789 multiply_cannon 2286 13.5 0.311 0.311 5.461 5.461 dbcsr_make_dense_low 5837 15.5 0.032 0.032 5.362 5.362 make_dense_data 5837 16.5 4.580 4.580 5.315 5.315 multiply_cannon_loop 2286 14.5 0.081 0.081 4.902 4.902 multiply_cannon_multrec 2286 15.5 4.758 4.758 4.820 4.820 init_scf_run 11 5.9 0.000 0.000 4.814 4.814 scf_env_initial_rho_setup 11 6.9 0.002 0.002 4.813 4.813 dbcsr_make_images_dense 3978 14.8 0.016 0.016 4.492 4.492 dbcsr_complete_redistribute 329 12.2 1.900 1.900 4.492 4.492 wfi_extrapolate 11 7.9 0.001 0.001 4.210 4.210 copy_dbcsr_to_fm 153 11.3 0.004 0.004 3.951 3.951 density_rs2pw 119 9.7 0.005 0.005 3.844 3.844 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.317 3.317 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.163 3.163 qs_ot_get_p 119 10.4 0.001 0.001 3.142 3.142 dbcsr_copy 2102 12.0 0.256 0.256 3.075 3.075 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.992 2.992 fft3d_s 1202 13.6 2.938 2.938 2.943 2.943 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.895 2.895 qs_create_task_list 11 7.9 0.000 0.000 2.886 2.886 generate_qs_task_list 11 8.9 1.868 1.868 2.886 2.886 dbcsr_copy_into_existing 22 7.9 2.805 2.805 2.805 2.805 cp_fm_cholesky_invert 11 10.9 2.689 2.689 2.689 2.689 potential_pw2rs 119 12.3 0.050 0.050 2.535 2.535 dbcsr_data_release 278921 16.0 2.533 2.533 2.533 2.533 dbcsr_finalize 5048 13.8 0.191 0.191 2.528 2.528 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.363 2.363 pw_poisson_solve 119 10.3 0.002 0.002 2.339 2.339 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.219 2.219 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.211 2.211 cp_fm_cholesky_decompose 22 10.9 2.209 2.209 2.209 2.209 dbcsr_dot 1205 11.9 2.178 2.178 2.186 2.186 calculate_dm_sparse 119 9.5 0.001 0.001 2.138 2.138 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.056 2.056 dbcsr_merge_all 4530 15.0 0.709 0.709 2.007 2.007 qs_ot_get_orbitals 108 10.5 0.001 0.001 1.924 1.924 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 1.905 1.905 ------------------------------------------------------------------------------- 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 0.009 0.014 44.275 44.275 qs_mol_dyn_low 1 2.0 0.004 0.005 44.138 44.143 qs_forces 11 3.9 0.002 0.002 44.099 44.100 qs_energies 11 4.9 0.001 0.001 41.551 41.553 scf_env_do_scf 11 5.9 0.000 0.001 38.279 38.279 scf_env_do_scf_inner_loop 108 6.5 0.003 0.020 35.039 35.040 velocity_verlet 10 3.0 0.001 0.003 24.740 24.741 rebuild_ks_matrix 119 8.3 0.001 0.001 15.960 16.008 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.020 15.960 16.007 qs_ks_update_qs_env 119 7.6 0.001 0.002 14.358 14.404 dbcsr_multiply_generic 2286 12.5 0.081 0.084 14.210 14.332 qs_scf_new_mos 108 7.5 0.001 0.001 11.643 11.684 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.643 11.684 qs_rho_update_rho_low 119 7.7 0.001 0.001 11.458 11.463 calculate_rho_elec 119 8.7 0.031 0.033 11.458 11.462 sum_up_and_integrate 119 10.3 0.002 0.003 11.290 11.318 integrate_v_rspace 119 11.3 0.004 0.005 11.265 11.294 ot_scf_mini 108 9.5 0.002 0.002 10.937 10.978 multiply_cannon 2286 13.5 0.134 0.149 10.443 10.824 multiply_cannon_loop 2286 14.5 0.090 0.095 9.862 10.059 mp_waitall_1 158411 16.6 7.980 8.331 7.980 8.331 grid_collocate_task_list 119 9.7 7.061 7.264 7.061 7.264 grid_integrate_task_list 119 12.3 7.029 7.210 7.029 7.210 ot_mini 108 10.5 0.001 0.001 6.311 6.361 multiply_cannon_metrocomm3 18288 15.5 0.037 0.038 5.990 6.261 density_rs2pw 119 9.7 0.007 0.007 4.004 4.347 multiply_cannon_multrec 18288 15.5 3.540 3.711 3.550 3.720 potential_pw2rs 119 12.3 0.007 0.008 3.444 3.459 init_scf_loop 11 6.9 0.000 0.000 3.222 3.222 fft_wrap_pw1pw2 1201 11.6 0.021 0.023 3.140 3.211 qs_ot_get_derivative 108 11.5 0.001 0.001 3.150 3.192 ot_diis_step 108 11.5 0.004 0.004 3.142 3.142 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.061 3.130 apply_single 119 13.6 0.000 0.001 3.060 3.130 transfer_rs2pw 487 10.6 0.007 0.007 2.477 2.816 make_m2s 4572 13.5 0.043 0.046 2.655 2.738 fft_wrap_pw1pw2_140 487 12.2 0.170 0.184 2.611 2.673 transfer_pw2rs 487 13.2 0.005 0.006 2.544 2.548 make_images 4572 14.5 0.107 0.111 2.341 2.424 mp_waitany 9880 13.7 2.048 2.417 2.048 2.417 fft3d_ps 1201 13.6 1.127 1.219 2.257 2.390 init_scf_run 11 5.9 0.000 0.000 2.333 2.336 scf_env_initial_rho_setup 11 6.9 0.000 0.004 2.333 2.333 wfi_extrapolate 11 7.9 0.001 0.001 2.002 2.002 transfer_rs2pw_140 130 11.5 0.222 0.243 1.498 1.839 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.778 1.784 qs_ot_get_p 119 10.4 0.001 0.001 1.628 1.691 prepare_preconditioner 11 7.9 0.000 0.000 1.490 1.508 make_preconditioner 11 8.9 0.000 0.000 1.490 1.508 transfer_pw2rs_140 130 13.9 0.412 0.463 1.447 1.474 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.371 1.393 make_images_data 4572 15.5 0.035 0.039 1.266 1.387 mp_alltoall_d11v 2130 13.8 1.075 1.364 1.075 1.364 hybrid_alltoall_any 4725 16.4 0.060 0.157 1.133 1.260 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.090 1.117 mp_alltoall_z22v 1201 15.6 0.890 1.085 0.890 1.085 rs_gather_matrices 119 12.3 0.068 0.077 0.752 1.082 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.969 0.972 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 0.896 0.921 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64", label="H2O-64", y=93.01, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64", label="H2O-64", y=44.275, yerr=0.0 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=51.078, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=15.197, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=9.635, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.762, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.758, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.58, 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=16.557, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.061, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.029, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.06, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.54, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.98, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.048, 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 0.027 0.027 112.518 112.518 qs_mol_dyn_low 1 2.0 0.004 0.004 111.830 111.830 qs_forces 11 3.9 0.002 0.002 111.791 111.791 qs_energies 11 4.9 0.001 0.001 104.190 104.190 scf_env_do_scf 11 5.9 0.001 0.001 91.197 91.197 scf_env_do_scf_inner_loop 96 6.5 0.013 0.013 75.765 75.765 velocity_verlet 10 3.0 0.002 0.002 70.942 70.942 rebuild_ks_matrix 107 8.3 0.001 0.001 33.790 33.790 qs_ks_build_kohn_sham_matrix 107 9.3 0.014 0.014 33.789 33.789 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.558 30.558 qs_rho_update_rho_low 107 7.7 0.001 0.001 30.422 30.422 calculate_rho_elec 107 8.7 0.883 0.883 30.422 30.422 grid_collocate_task_list 107 9.7 25.832 25.832 25.832 25.832 sum_up_and_integrate 107 10.3 0.002 0.002 25.178 25.178 integrate_v_rspace 107 11.3 0.094 0.094 25.095 25.095 dbcsr_multiply_generic 1966 12.4 0.147 0.147 24.906 24.906 grid_integrate_task_list 107 12.3 22.612 22.612 22.612 22.612 qs_scf_new_mos 96 7.5 0.001 0.001 21.501 21.501 qs_scf_loop_do_ot 96 8.5 0.001 0.001 21.501 21.501 ot_scf_mini 96 9.5 0.002 0.002 19.805 19.805 make_m2s 3932 13.4 0.040 0.040 16.539 16.539 init_scf_loop 11 6.9 0.000 0.000 15.309 15.309 ot_mini 96 10.5 0.001 0.001 12.577 12.577 make_images 3932 14.4 1.799 1.799 11.878 11.878 prepare_preconditioner 11 7.9 0.000 0.000 10.766 10.766 make_preconditioner 11 8.9 0.000 0.000 10.766 10.766 make_full_inverse_cholesky 11 9.9 0.029 0.029 9.308 9.308 hybrid_alltoall_any 4079 16.3 7.835 7.835 8.254 8.254 make_images_data 3932 15.4 0.033 0.033 7.951 7.951 ot_diis_step 96 11.5 0.004 0.004 6.870 6.870 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.709 6.709 apply_single 107 13.6 0.000 0.000 6.709 6.709 fft_wrap_pw1pw2 1081 11.6 0.010 0.010 6.699 6.699 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.200 6.200 init_scf_run 11 5.9 0.000 0.000 6.114 6.114 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.113 6.113 qs_ot_get_derivative 96 11.5 0.001 0.001 5.695 5.695 fft_wrap_pw1pw2_140 439 12.2 1.234 1.234 5.675 5.675 wfi_extrapolate 11 7.9 0.001 0.001 5.499 5.499 dbcsr_make_dense_low 4961 15.5 0.028 0.028 4.988 4.988 make_dense_data 4961 16.5 4.360 4.360 4.947 4.947 multiply_cannon 1966 13.4 0.245 0.245 4.761 4.761 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.504 4.504 multiply_cannon_loop 1966 14.4 0.054 0.054 4.314 4.314 dbcsr_make_images_dense 3386 14.7 0.014 0.014 4.276 4.276 multiply_cannon_multrec 1966 15.4 4.202 4.202 4.259 4.259 dbcsr_complete_redistribute 317 12.2 1.802 1.802 4.201 4.201 copy_dbcsr_to_fm 147 11.2 0.003 0.003 3.786 3.786 density_rs2pw 107 9.7 0.004 0.004 3.707 3.707 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.685 3.685 dbcsr_copy 1855 11.9 0.221 0.221 3.280 3.280 qs_create_task_list 11 7.9 0.000 0.000 3.267 3.267 generate_qs_task_list 11 8.9 2.259 2.259 3.267 3.267 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.093 3.093 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.092 3.092 dbcsr_copy_into_existing 22 7.9 3.047 3.047 3.047 3.047 dbcsr_data_release 237968 15.9 2.750 2.750 2.750 2.750 cp_fm_cholesky_invert 11 10.9 2.655 2.655 2.655 2.655 fft3d_s 1082 13.6 2.645 2.645 2.650 2.650 qs_ot_get_p 107 10.4 0.001 0.001 2.542 2.542 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.500 2.500 potential_pw2rs 107 12.3 0.044 0.044 2.389 2.389 ------------------------------------------------------------------------------- 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 81.856 81.857 qs_mol_dyn_low 1 2.0 0.003 0.006 81.714 81.718 qs_forces 11 3.9 0.002 0.002 81.670 81.670 qs_energies 11 4.9 0.001 0.001 76.697 76.699 scf_env_do_scf 11 5.9 0.001 0.001 71.309 71.310 scf_env_do_scf_inner_loop 96 6.5 0.004 0.022 65.948 65.948 velocity_verlet 10 3.0 0.001 0.003 48.644 48.645 rebuild_ks_matrix 107 8.3 0.001 0.001 34.802 34.901 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 34.802 34.900 qs_ks_update_qs_env 107 7.6 0.002 0.002 30.855 30.946 sum_up_and_integrate 107 10.3 0.002 0.003 29.961 30.052 integrate_v_rspace 107 11.3 0.005 0.005 29.934 30.030 qs_rho_update_rho_low 107 7.7 0.001 0.001 27.805 27.821 calculate_rho_elec 107 8.7 0.028 0.029 27.804 27.821 grid_integrate_task_list 107 12.3 21.815 22.725 21.815 22.725 grid_collocate_task_list 107 9.7 20.000 20.761 20.000 20.761 dbcsr_multiply_generic 1966 12.4 0.083 0.093 15.685 15.908 qs_scf_new_mos 96 7.5 0.001 0.001 13.387 13.475 qs_scf_loop_do_ot 96 8.5 0.001 0.001 13.387 13.474 ot_scf_mini 96 9.5 0.002 0.002 12.663 12.764 multiply_cannon 1966 13.4 0.131 0.149 10.619 11.042 multiply_cannon_loop 1966 14.4 0.085 0.094 9.865 10.348 mp_waitall_1 136719 16.5 8.028 8.466 8.028 8.466 density_rs2pw 107 9.7 0.006 0.006 7.312 7.980 ot_mini 96 10.5 0.001 0.001 7.757 7.862 transfer_rs2pw 439 10.6 0.007 0.008 5.722 6.426 multiply_cannon_metrocomm3 15728 15.4 0.034 0.036 5.854 6.308 mp_waitany 8968 13.7 5.287 6.144 5.287 6.144 transfer_rs2pw_140 118 11.5 0.205 0.227 4.647 5.358 init_scf_loop 11 6.9 0.000 0.000 5.332 5.333 mp_alltoall_d11v 1998 13.7 4.721 5.327 4.721 5.327 rs_gather_matrices 107 12.3 0.077 0.088 4.352 4.939 init_scf_run 11 5.9 0.000 0.000 4.287 4.290 scf_env_initial_rho_setup 11 6.9 0.000 0.004 4.287 4.288 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.117 4.139 qs_ot_get_derivative 96 11.5 0.001 0.001 3.912 4.007 wfi_extrapolate 11 7.9 0.001 0.001 3.922 3.922 multiply_cannon_multrec 15728 15.4 3.588 3.820 3.598 3.830 ot_diis_step 96 11.5 0.004 0.005 3.784 3.788 potential_pw2rs 107 12.3 0.007 0.008 3.720 3.739 fft_wrap_pw1pw2 1081 11.6 0.018 0.019 3.471 3.534 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.348 3.476 apply_single 107 13.6 0.000 0.001 3.347 3.475 make_m2s 3932 13.4 0.042 0.045 2.928 3.063 fft_wrap_pw1pw2_140 439 12.2 0.176 0.203 2.787 2.881 make_images 3932 14.4 0.102 0.111 2.629 2.762 fft3d_ps 1081 13.6 1.132 1.197 2.600 2.748 transfer_pw2rs 439 13.2 0.005 0.006 2.676 2.684 qs_ot_get_p 107 10.4 0.001 0.001 1.905 2.037 mp_sum_l 9346 13.5 1.656 2.004 1.656 2.004 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64_nonortho", label="H2O-64_nonortho", y=112.518, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64_nonortho", label="H2O-64_nonortho", y=81.856, yerr=0.0 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=47.67700000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=25.832, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.612, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.835, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.36, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.202, 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_alltoall_d11v", label="mp_alltoall_d11v", 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=18.416999999999994, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=20.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.815, 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="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.588, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=5.287, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=4.721, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.028, yerr=0.0 Running w64PBE.inp with 1 threads and 32 ranks... done. Running w64PBE.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/w64PBE_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.042 138.853 138.853 qs_mol_dyn_low 1 2.0 0.004 0.004 137.941 137.941 qs_forces 11 3.9 0.001 0.001 137.902 137.902 qs_energies 11 4.9 0.001 0.001 126.530 126.530 scf_env_do_scf 11 5.9 0.003 0.003 113.015 113.015 velocity_verlet 10 3.0 0.002 0.002 108.501 108.501 scf_env_do_scf_inner_loop 106 6.8 0.014 0.014 98.026 98.026 rebuild_ks_matrix 117 8.5 0.001 0.001 60.743 60.743 qs_ks_build_kohn_sham_matrix 117 9.5 0.014 0.014 60.742 60.742 qs_ks_update_qs_env 120 7.8 0.001 0.001 54.769 54.769 qs_rho_update_rho_low 117 7.9 0.001 0.001 42.539 42.539 calculate_rho_elec 117 8.9 1.542 1.542 42.539 42.539 grid_collocate_task_list 117 9.9 35.543 35.543 35.543 35.543 sum_up_and_integrate 117 10.5 0.002 0.002 29.595 29.595 integrate_v_rspace 117 11.5 0.078 0.078 29.456 29.456 grid_integrate_task_list 117 12.5 25.775 25.775 25.775 25.775 fft_wrap_pw1pw2 2000 12.9 0.024 0.024 24.699 24.699 qs_vxc_create 117 10.5 0.002 0.002 23.692 23.692 xc_vxc_pw_create 117 11.5 1.684 1.684 23.690 23.690 fft_wrap_pw1pw2_200 1298 14.3 3.723 3.723 23.088 23.088 init_scf_loop 14 6.8 0.000 0.000 14.931 14.931 xc_pw_derive 702 13.5 0.004 0.004 14.669 14.669 dbcsr_multiply_generic 2035 12.5 0.165 0.165 14.420 14.420 qs_scf_new_mos 106 7.8 0.001 0.001 12.532 12.532 qs_scf_loop_do_ot 106 8.8 0.001 0.001 12.531 12.531 xc_rho_set_and_dset_create 117 12.5 1.193 1.193 11.497 11.497 ot_scf_mini 106 9.8 0.002 0.002 11.466 11.466 fft3d_s 2001 14.9 10.855 10.855 10.863 10.863 xc_pw_divergence 117 12.5 0.002 0.002 10.380 10.380 make_m2s 4070 13.5 0.039 0.039 7.898 7.898 ot_mini 106 10.8 0.001 0.001 7.206 7.206 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.888 6.888 prepare_preconditioner 14 7.8 0.000 0.000 6.769 6.769 make_preconditioner 14 8.8 0.000 0.000 6.769 6.769 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.719 6.719 init_scf_run 11 5.9 0.000 0.000 6.397 6.397 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.395 6.395 pw_scatter_s 1053 15.2 6.161 6.161 6.161 6.161 make_images 4070 14.5 1.282 1.282 5.738 5.738 wfi_extrapolate 11 7.9 0.001 0.001 5.720 5.720 density_rs2pw 117 9.9 0.004 0.004 5.454 5.454 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.482 4.482 qs_ot_get_derivative 106 11.8 0.001 0.001 4.362 4.362 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.726 3.726 multiply_cannon 2035 13.5 0.238 0.238 3.688 3.688 hybrid_alltoall_any 4213 16.4 3.573 3.573 3.683 3.683 make_images_data 4070 15.5 0.030 0.030 3.681 3.681 potential_pw2rs 117 12.5 0.074 0.074 3.604 3.604 pw_poisson_solve 117 10.5 0.002 0.002 3.603 3.603 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.496 3.496 xc_functional_eval 117 13.5 0.001 0.001 3.273 3.273 pbe_lda_eval 117 14.5 3.272 3.272 3.272 3.272 multiply_cannon_loop 2035 14.5 0.051 0.051 3.251 3.251 multiply_cannon_multrec 2035 15.5 3.153 3.153 3.199 3.199 dbcsr_copy 4760 12.9 0.254 0.254 3.147 3.147 qs_create_task_list 11 7.9 0.000 0.000 2.910 2.910 generate_qs_task_list 11 8.9 2.024 2.024 2.910 2.910 dbcsr_copy_into_existing 22 7.9 2.874 2.874 2.874 2.874 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.862 2.862 ot_diis_step 106 11.8 0.003 0.003 2.832 2.832 make_full_single_inverse 14 9.8 0.002 0.002 2.622 2.622 dbcsr_make_dense_low 4890 15.6 0.026 0.026 2.511 2.511 make_dense_data 4890 16.6 1.965 1.965 2.474 2.474 pw_gather_s 947 14.5 2.279 2.279 2.279 2.279 pw_integral_ab_c1d_c1d_gs 117 11.5 2.178 2.178 2.178 2.178 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.162 2.162 apply_single 120 13.8 0.000 0.000 2.162 2.162 dbcsr_complete_redistribute 323 11.8 1.105 1.105 2.097 2.097 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 2.068 2.068 pw_derive 1053 13.8 1.878 1.878 1.878 1.878 dbcsr_make_images_dense 3364 14.9 0.014 0.014 1.849 1.849 arnoldi_generalized_ev 14 10.8 0.000 0.000 1.765 1.765 dbcsr_sym_matrix_vector_mult 1269 12.5 0.028 0.028 1.740 1.740 pw_copy 1755 13.0 1.703 1.703 1.703 1.703 gev_build_subspace 23 11.5 0.009 0.009 1.614 1.614 copy_dbcsr_to_fm 143 10.8 0.003 0.003 1.561 1.561 qs_ot_get_p 120 10.5 0.001 0.001 1.545 1.545 calculate_dm_sparse 117 9.7 0.000 0.000 1.522 1.522 cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.001 1.512 1.512 dbcsr_finalize 4628 13.9 0.114 0.114 1.436 1.436 dbcsr_dot 1125 12.2 1.417 1.417 1.423 1.423 cp_fm_cholesky_invert 14 10.8 1.407 1.407 1.407 1.407 dbcsr_sym_matrix_vector_mult_l 1269 13.5 1.349 1.349 1.367 1.367 build_core_ppl_forces 11 5.9 1.337 1.337 1.337 1.337 copy_fm_to_dbcsr 180 10.8 0.001 0.001 1.171 1.171 fft_wrap_pw1pw2_70 234 13.2 0.096 0.096 1.154 1.154 qs_ot_get_orbitals 106 10.8 0.000 0.000 1.139 1.139 build_kinetic_matrix_low 22 6.9 1.024 1.024 1.117 1.117 build_overlap_matrix_low 22 6.9 1.011 1.011 1.113 1.113 dbcsr_merge_all 4098 15.1 0.529 0.529 1.109 1.109 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.061 1.061 pw_poisson_set 118 11.5 0.003 0.003 1.047 1.047 cp_fm_cholesky_decompose 28 10.5 1.038 1.038 1.038 1.038 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.913 0.913 calculate_ptrace_kp 234 9.5 0.001 0.001 0.912 0.912 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.906 0.906 pw_copy_to_array 947 14.5 0.853 0.853 0.853 0.853 qs_init_subsys 1 2.0 0.001 0.001 0.851 0.851 qs_env_setup 1 3.0 0.000 0.000 0.839 0.839 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.838 0.838 pw_env_rebuild 1 5.0 0.000 0.000 0.838 0.838 pw_grid_setup 4 6.0 0.000 0.000 0.837 0.837 pw_grid_setup_internal 4 7.0 0.013 0.013 0.837 0.837 pw_axpy 1170 12.0 0.783 0.783 0.783 0.783 dbcsr_make_undense 1526 14.1 0.623 0.623 0.753 0.753 pw_grid_sort 4 8.0 0.542 0.542 0.710 0.710 dbcsr_make_dense 1526 14.1 0.005 0.005 0.702 0.702 dbcsr_sort_indices 6887 16.5 0.686 0.686 0.686 0.686 pw_copy_from_array 1053 15.2 0.675 0.675 0.675 0.675 cp_dbcsr_plus_fm_fm_t 22 8.9 0.000 0.000 0.654 0.654 dbcsr_iterator_start 35257 15.3 0.573 0.573 0.596 0.596 qs_ot_p2m_diag 19 11.0 0.054 0.054 0.589 0.589 make_basis_sm 14 9.3 0.001 0.001 0.586 0.586 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.562 0.562 quick_finalize 4380 16.4 0.044 0.044 0.554 0.554 dbcsr_special_finalize 4070 15.5 0.008 0.008 0.549 0.549 grid_create_task_list 11 9.9 0.524 0.524 0.524 0.524 dbcsr_add_d 1795 13.1 0.002 0.002 0.513 0.513 build_core_ppl 11 7.9 0.512 0.512 0.512 0.512 dbcsr_add_anytype 1795 14.1 0.180 0.180 0.511 0.511 calculate_rho_core 11 7.9 0.246 0.246 0.498 0.498 reorthogonalize_vectors 10 9.0 0.000 0.000 0.442 0.442 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.429 0.429 transfer_fm_to_dbcsr 14 9.8 0.002 0.002 0.420 0.420 dbcsr_iterator_stop 35257 15.3 0.385 0.385 0.394 0.394 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.394 0.394 cp_fm_diag_elpa_base 19 14.0 0.379 0.379 0.393 0.393 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.213 0.213 0.370 0.370 distribute_tasks 11 9.9 0.362 0.362 0.362 0.362 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.360 0.360 transfer_rs2pw 479 10.8 0.005 0.005 0.357 0.357 transfer_pw2rs 479 13.4 0.002 0.002 0.353 0.353 fft_wrap_pw1pw2_30 234 13.2 0.020 0.020 0.330 0.330 compute_matrix_w 11 5.9 0.000 0.000 0.317 0.317 calculate_w_matrix_ot 11 6.9 0.007 0.007 0.317 0.317 dbcsr_data_copy_aa2 322 15.1 0.309 0.309 0.309 0.309 mp_alltoall_d11v 1899 13.8 0.309 0.309 0.309 0.309 pw_zero 585 13.0 0.309 0.309 0.309 0.309 transfer_pw2rs_200 128 14.1 0.287 0.287 0.287 0.287 transfer_rs2pw_200 128 11.7 0.281 0.281 0.281 0.281 ot_scf_init 14 7.8 0.001 0.001 0.279 0.279 dbcsr_set 7009 14.0 0.005 0.005 0.276 0.276 dbcsr_zero 7009 15.0 0.272 0.272 0.272 0.272 cp_fm_uplo_to_full 47 13.4 0.270 0.270 0.270 0.270 dbcsr_desymmetrize_deep 143 11.8 0.141 0.141 0.268 0.268 dbcsr_make_untransposed_blocks 2481 13.4 0.162 0.162 0.232 0.232 dbcsr_reserve_blocks 1093 14.3 0.199 0.199 0.232 0.232 dbcsr_make_index_list 4070 14.5 0.223 0.223 0.223 0.223 build_core_ppnl_forces 11 5.9 0.223 0.223 0.223 0.223 tree_to_linear_d 323 14.8 0.215 0.215 0.215 0.215 parallel_gemm_fm_cosma 96 8.9 0.203 0.203 0.203 0.203 dbcsr_create_new 25633 14.8 0.174 0.174 0.202 0.202 dbcsr_work_destroy_all 8478 15.8 0.123 0.123 0.189 0.189 qs_ot_p2m_taylor 101 11.6 0.001 0.001 0.187 0.187 build_neighbor_lists_sab_all 11 7.9 0.185 0.185 0.185 0.185 calculate_first_density_matrix 1 7.0 0.000 0.000 0.184 0.184 copy_fm_to_dbcsr_bc 180 11.8 0.075 0.075 0.178 0.178 sort_shells 4 9.0 0.168 0.168 0.168 0.168 dbcsr_data_new 194712 15.4 0.162 0.162 0.162 0.162 dbcsr_add_wm_from_matrix 446 13.1 0.113 0.113 0.149 0.149 dbcsr_data_release 257151 16.0 0.146 0.146 0.146 0.146 copy_dbcsr_to_fm_bc 143 11.8 0.138 0.138 0.144 0.144 ------------------------------------------------------------------------------- From /workspace/artifacts/w64PBE_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.026 95.679 95.680 qs_mol_dyn_low 1 2.0 0.003 0.003 95.530 95.534 qs_forces 11 3.9 0.002 0.002 95.497 95.497 qs_energies 11 4.9 0.001 0.001 88.094 88.095 scf_env_do_scf 11 5.9 0.001 0.006 82.916 82.916 velocity_verlet 10 3.0 0.001 0.003 75.094 75.095 scf_env_do_scf_inner_loop 106 6.8 0.003 0.019 74.842 74.842 rebuild_ks_matrix 117 8.5 0.000 0.000 51.689 51.947 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.022 51.689 51.947 qs_ks_update_qs_env 120 7.8 0.001 0.001 45.822 46.058 sum_up_and_integrate 117 10.5 0.003 0.003 33.475 33.495 integrate_v_rspace 117 11.5 0.005 0.006 33.408 33.432 qs_rho_update_rho_low 117 7.9 0.001 0.001 31.503 31.506 calculate_rho_elec 117 8.9 0.049 0.054 31.503 31.506 grid_integrate_task_list 117 12.5 25.940 26.385 25.940 26.385 grid_collocate_task_list 117 9.9 24.482 25.281 24.482 25.281 fft_wrap_pw1pw2 2000 12.9 0.045 0.051 15.249 15.673 fft_wrap_pw1pw2_200 1298 14.3 0.570 0.606 14.262 14.613 qs_vxc_create 117 10.5 0.008 0.015 13.563 13.755 xc_vxc_pw_create 117 11.5 0.119 0.149 13.555 13.749 fft3d_ps 2000 14.9 5.493 6.292 11.465 12.378 xc_pw_derive 702 13.5 0.012 0.016 8.984 9.769 dbcsr_multiply_generic 2035 12.5 0.064 0.066 8.666 8.736 init_scf_loop 14 6.8 0.000 0.000 8.057 8.058 density_rs2pw 117 9.9 0.006 0.007 6.715 7.829 xc_rho_set_and_dset_create 117 12.5 0.123 0.150 7.201 7.437 mp_alltoall_z22v 2000 16.9 4.876 6.642 4.876 6.642 qs_scf_new_mos 106 7.8 0.001 0.001 6.537 6.579 qs_scf_loop_do_ot 106 8.8 0.001 0.001 6.536 6.579 xc_pw_divergence 117 12.5 0.004 0.005 6.022 6.547 multiply_cannon 2035 13.5 0.109 0.117 6.026 6.375 potential_pw2rs 117 12.5 0.008 0.009 6.244 6.270 ot_scf_mini 106 9.8 0.002 0.004 6.091 6.129 multiply_cannon_loop 2035 14.5 0.063 0.064 5.679 6.013 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 5.945 5.968 mp_waitall_1 142145 16.6 5.338 5.625 5.338 5.625 transfer_rs2pw 479 10.8 0.007 0.007 3.922 5.138 mp_waitany 9728 13.9 3.588 5.037 3.588 5.037 transfer_pw2rs 479 13.4 0.006 0.007 4.637 4.646 yz_to_x 830 15.8 0.434 0.557 2.865 4.235 init_scf_run 11 5.9 0.000 0.000 3.893 3.896 scf_env_initial_rho_setup 11 6.9 0.000 0.003 3.893 3.893 ot_mini 106 10.8 0.001 0.001 3.835 3.880 transfer_rs2pw_200 128 11.7 0.431 0.480 2.593 3.818 multiply_cannon_metrocomm3 16280 15.5 0.028 0.029 3.417 3.727 wfi_extrapolate 11 7.9 0.001 0.001 3.528 3.528 x_to_yz 936 16.2 0.590 0.676 3.020 3.354 transfer_pw2rs_200 128 14.1 0.980 1.062 2.962 3.020 xc_functional_eval 117 13.5 0.002 0.003 2.555 2.732 pbe_lda_eval 117 14.5 2.553 2.729 2.553 2.729 qs_ot_get_derivative 106 11.8 0.001 0.001 2.515 2.553 mp_alltoall_d11v 2144 13.6 1.380 2.141 1.380 2.141 multiply_cannon_multrec 16280 15.5 2.039 2.084 2.045 2.090 rs_gather_matrices 117 12.5 0.041 0.048 1.199 1.983 pw_gather_p 947 14.5 1.350 1.894 1.350 1.894 prepare_preconditioner 14 7.8 0.000 0.000 1.731 1.735 make_preconditioner 14 8.8 0.000 0.000 1.731 1.735 make_m2s 4070 13.5 0.035 0.037 1.617 1.666 make_images 4070 14.5 0.096 0.098 1.380 1.432 pw_poisson_solve 117 10.5 0.003 0.004 1.351 1.418 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.337 1.415 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.350 1.386 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 1.313 1.350 apply_single 120 13.8 0.000 0.000 1.313 1.350 transfer_pw2rs_70 117 14.5 0.356 0.409 1.234 1.341 pw_derive 1053 13.8 1.221 1.312 1.221 1.312 ot_diis_step 106 11.8 0.003 0.003 1.307 1.307 pw_scatter_p 1053 15.2 1.086 1.232 1.086 1.232 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.131 1.131 pw_copy 1755 13.0 1.042 1.100 1.042 1.100 fft_wrap_pw1pw2_70 234 13.2 0.015 0.019 0.758 1.034 transfer_rs2pw_70 117 11.9 0.277 0.309 1.001 1.024 mp_sendrecv_dv 10881 12.9 0.953 0.991 0.953 0.991 pw_poisson_set 118 11.5 0.006 0.008 0.890 0.957 mp_sum_d 3833 11.6 0.547 0.871 0.547 0.871 make_full_single_inverse 14 9.8 0.001 0.001 0.848 0.852 build_core_ppl_forces 11 5.9 0.757 0.849 0.757 0.849 mp_sum_l 9540 13.6 0.694 0.845 0.694 0.845 make_full_inverse_cholesky 14 9.8 0.000 0.000 0.811 0.838 make_images_data 4070 15.5 0.028 0.031 0.716 0.807 hybrid_alltoall_any 4213 16.4 0.035 0.069 0.638 0.724 qs_ot_get_p 120 10.5 0.001 0.001 0.648 0.694 cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.001 0.638 0.641 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.560 0.613 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.520 0.563 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.534 0.550 calculate_dm_sparse 117 9.7 0.000 0.000 0.500 0.508 rs_grid_zero 139 14.6 0.464 0.492 0.464 0.492 qs_ot_get_orbitals 106 10.8 0.000 0.000 0.462 0.469 cp_fm_cholesky_invert 14 10.8 0.442 0.451 0.442 0.451 pw_copy_to_array 947 14.5 0.370 0.424 0.370 0.424 pw_axpy 1170 12.0 0.398 0.420 0.398 0.420 pw_copy_from_array 1053 15.2 0.342 0.410 0.342 0.410 calculate_rho_core 11 7.9 0.015 0.018 0.356 0.395 transfer_pw2rs_30 117 14.5 0.090 0.099 0.370 0.385 build_overlap_matrix_low 22 6.9 0.336 0.360 0.340 0.365 build_kinetic_matrix_low 22 6.9 0.331 0.355 0.334 0.358 mp_allgather_i34 2035 14.5 0.149 0.354 0.149 0.354 arnoldi_generalized_ev 14 10.8 0.000 0.000 0.346 0.348 dbcsr_sym_matrix_vector_mult 1269 12.5 0.012 0.015 0.347 0.348 make_images_sizes 4070 15.5 0.003 0.003 0.253 0.336 mp_alltoall_i44 4070 16.5 0.250 0.332 0.250 0.332 gev_build_subspace 23 11.5 0.002 0.003 0.315 0.315 build_core_ppl 11 7.9 0.280 0.304 0.280 0.304 dbcsr_complete_redistribute 323 11.8 0.059 0.064 0.269 0.292 transfer_rs2pw_30 117 11.9 0.068 0.075 0.264 0.275 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.266 0.273 cp_fm_cholesky_decompose 28 10.5 0.266 0.272 0.266 0.272 make_basis_sm 14 9.3 0.000 0.000 0.263 0.268 integrate_v_core_rspace 11 7.9 0.015 0.018 0.260 0.267 parallel_gemm_fm_cosma 96 8.9 0.250 0.255 0.250 0.255 dbcsr_dot 1125 12.2 0.085 0.089 0.189 0.241 pw_integral_ab_c1d_c1d_gs 117 11.5 0.173 0.181 0.219 0.233 make_images_pack 4070 15.5 0.213 0.224 0.220 0.231 pw_zero 585 13.0 0.195 0.227 0.195 0.227 copy_dbcsr_to_fm 143 10.8 0.002 0.003 0.213 0.227 dbcsr_sym_matrix_vector_mult_l 1269 13.5 0.202 0.220 0.204 0.222 ot_scf_init 14 7.8 0.001 0.001 0.217 0.218 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.203 0.203 copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.166 0.193 rs_scatter_matrices 128 9.9 0.040 0.046 0.169 0.191 reorthogonalize_vectors 10 9.0 0.000 0.000 0.186 0.190 dbcsr_make_dense_low 6572 15.7 0.022 0.022 0.180 0.183 dbcsr_make_images_dense 3364 14.9 0.017 0.019 0.171 0.177 calculate_ecore_overlap 22 5.9 0.000 0.000 0.106 0.175 mp_alltoall_i22 633 13.6 0.134 0.171 0.134 0.171 qs_create_task_list 11 7.9 0.000 0.000 0.160 0.171 generate_qs_task_list 11 8.9 0.065 0.070 0.160 0.171 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.164 0.164 fft_wrap_pw1pw2_30 234 13.2 0.006 0.007 0.127 0.161 make_dense_data 6572 16.7 0.114 0.117 0.149 0.153 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.149 0.149 cp_fm_diag_elpa_base 19 14.0 0.147 0.148 0.148 0.149 compute_matrix_w 11 5.9 0.000 0.000 0.136 0.137 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.136 0.137 build_core_ppnl_forces 11 5.9 0.119 0.131 0.119 0.131 cp_dbcsr_plus_fm_fm_t 22 8.9 0.000 0.000 0.123 0.128 mp_sum_dv 7068 14.3 0.071 0.103 0.071 0.103 dbcsr_copy 4760 12.9 0.069 0.074 0.096 0.101 transfer_fm_to_dbcsr 14 9.8 0.000 0.001 0.072 0.097 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64PBE", label="w64PBE", y=138.853, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64PBE", label="w64PBE", y=95.679, yerr=0.0 Plot: name="w64PBE_timings_32omp", title="Timings of w64PBE with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_32omp", name="rest", label="rest", y=56.79600000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=35.543, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=25.775, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_s", label="fft3d_s", y=10.855, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=6.161, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft_wrap_pw1pw2_200", label="fft_wrap_pw1pw2_200", y=3.723, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="w64PBE_timings_32mpi", title="Timings of w64PBE with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_32mpi", name="rest", label="rest", y=28.980000000000004, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=24.482, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=25.94, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="fft_wrap_pw1pw2_200", label="fft_wrap_pw1pw2_200", y=0.57, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.876, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=5.493, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=5.338, yerr=0.0 Running w64SCAN.inp with 1 threads and 32 ranks... done. Running w64SCAN.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/w64SCAN_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.174 0.174 445.829 445.829 qs_mol_dyn_low 1 2.0 0.003 0.003 442.762 442.762 qs_forces 11 3.9 0.001 0.001 442.725 442.725 qs_energies 11 4.9 0.001 0.001 407.991 407.991 scf_env_do_scf 11 5.9 0.002 0.002 383.158 383.158 velocity_verlet 10 3.0 0.001 0.001 369.801 369.801 scf_env_do_scf_inner_loop 106 6.8 0.012 0.012 347.154 347.154 rebuild_ks_matrix 117 8.5 0.001 0.001 258.573 258.573 qs_ks_build_kohn_sham_matrix 117 9.5 0.016 0.016 258.572 258.572 qs_ks_update_qs_env 119 7.8 0.001 0.001 229.095 229.095 fft_wrap_pw1pw2 3053 12.6 0.045 0.045 205.335 205.335 fft_wrap_pw1pw2_400 1649 13.9 59.690 59.690 198.606 198.606 qs_rho_update_rho_low 117 7.9 0.001 0.001 147.333 147.333 calculate_rho_elec 234 8.9 8.996 8.996 147.331 147.331 qs_vxc_create 117 10.5 0.003 0.003 145.907 145.907 xc_vxc_pw_create 117 11.5 5.447 5.447 145.905 145.905 xc_pw_derive 702 13.5 0.007 0.007 92.356 92.356 sum_up_and_integrate 117 10.5 0.003 0.003 82.907 82.907 integrate_v_rspace 234 11.5 0.174 0.174 82.424 82.424 xc_rho_set_and_dset_create 117 12.5 6.692 6.692 77.062 77.062 grid_collocate_task_list 234 9.9 76.335 76.335 76.335 76.335 fft3d_s 3054 14.6 69.890 69.890 69.899 69.899 xc_pw_divergence 117 12.5 0.003 0.003 62.733 62.733 density_rs2pw 234 9.9 0.011 0.011 62.001 62.001 pw_scatter_s 1521 15.1 54.986 54.986 54.986 54.986 grid_integrate_task_list 234 12.5 47.242 47.242 47.242 47.242 init_scf_loop 13 6.8 0.000 0.000 35.945 35.945 potential_pw2rs 234 12.5 0.369 0.369 35.008 35.008 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 30.382 30.382 xc_functional_eval 234 13.5 0.003 0.003 24.152 24.152 libxc_lda_eval 234 14.5 24.145 24.145 24.149 24.149 init_scf_run 11 5.9 0.000 0.000 15.109 15.109 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.108 15.108 dbcsr_multiply_generic 2100 12.6 0.163 0.163 14.476 14.476 pw_gather_s 1532 14.1 13.562 13.562 13.562 13.562 wfi_extrapolate 11 7.9 0.001 0.001 13.415 13.415 qs_scf_new_mos 106 7.8 0.001 0.001 13.033 13.033 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.033 13.033 pw_poisson_solve 117 10.5 0.002 0.002 12.987 12.987 ot_scf_mini 106 9.8 0.002 0.002 11.981 11.981 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.318 9.318 make_m2s 4200 13.6 0.039 0.039 8.213 8.213 pw_integral_ab_c1d_c1d_gs 117 11.5 7.802 7.802 7.802 7.802 ot_mini 106 10.8 0.001 0.001 7.666 7.666 pw_derive 1053 13.8 7.200 7.200 7.200 7.200 prepare_preconditioner 13 7.8 0.000 0.000 6.576 6.576 make_preconditioner 13 8.8 0.000 0.000 6.576 6.576 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.210 6.210 make_images 4200 14.6 1.236 1.236 5.969 5.969 pw_copy 2223 13.1 5.651 5.651 5.651 5.651 fft_wrap_pw1pw2_140 468 13.2 0.619 0.619 4.724 4.724 qs_ot_get_derivative 106 11.8 0.001 0.001 4.699 4.699 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.349 4.349 hybrid_alltoall_any 4338 16.5 3.880 3.880 4.012 4.012 make_images_data 4200 15.6 0.031 0.031 3.990 3.990 pw_poisson_set 118 11.5 0.003 0.003 3.783 3.783 qs_create_task_list 11 7.9 0.000 0.000 3.679 3.679 generate_qs_task_list 11 8.9 1.375 1.375 3.679 3.679 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.650 3.650 multiply_cannon 2100 13.6 0.229 0.229 3.502 3.502 pw_axpy 1638 11.7 3.477 3.477 3.477 3.477 dbcsr_copy 4666 12.8 0.242 0.242 3.314 3.314 pw_copy_to_array 1532 14.1 3.197 3.197 3.197 3.197 pw_copy_from_array 1521 15.1 3.185 3.185 3.185 3.185 multiply_cannon_loop 2100 14.6 0.037 0.037 3.094 3.094 multiply_cannon_multrec 2100 15.6 3.010 3.010 3.057 3.057 dbcsr_copy_into_existing 22 7.9 3.052 3.052 3.053 3.053 ot_diis_step 106 11.8 0.004 0.004 2.955 2.955 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.782 2.782 qs_init_subsys 1 2.0 0.001 0.001 2.672 2.672 qs_env_setup 1 3.0 0.000 0.000 2.660 2.660 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.659 2.659 pw_env_rebuild 1 5.0 0.000 0.000 2.659 2.659 pw_grid_setup 4 6.0 0.000 0.000 2.658 2.658 pw_grid_setup_internal 4 7.0 0.036 0.036 2.658 2.658 dbcsr_make_dense_low 5108 15.7 0.027 0.027 2.615 2.615 make_dense_data 5108 16.7 2.003 2.003 2.576 2.576 make_full_single_inverse 13 9.8 0.002 0.002 2.390 2.390 pw_grid_sort 4 8.0 1.760 1.760 2.297 2.297 calculate_rho_core 11 7.9 0.671 0.671 2.242 2.242 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.189 2.189 apply_single 119 13.8 0.000 0.000 2.188 2.188 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 2.187 2.187 dbcsr_complete_redistribute 312 11.8 1.211 1.211 2.163 2.163 grid_create_task_list 11 9.9 2.051 2.051 2.051 2.051 dbcsr_make_images_dense 3508 14.9 0.014 0.014 1.916 1.916 transfer_rs2pw 947 10.9 0.010 0.010 1.905 1.905 transfer_pw2rs 947 13.5 0.006 0.006 1.889 1.889 copy_dbcsr_to_fm 138 10.8 0.003 0.003 1.686 1.686 arnoldi_generalized_ev 13 10.8 0.000 0.000 1.603 1.603 dbcsr_sym_matrix_vector_mult 1206 12.5 0.026 0.026 1.562 1.562 qs_ot_get_p 119 10.6 0.001 0.001 1.551 1.551 transfer_rs2pw_400 245 11.8 1.533 1.533 1.533 1.533 transfer_pw2rs_400 245 14.3 1.530 1.530 1.530 1.530 fft_wrap_pw1pw2_50 468 13.2 0.129 0.129 1.500 1.500 gev_build_subspace 22 11.5 0.009 0.009 1.453 1.453 dbcsr_dot 1134 12.2 1.411 1.411 1.418 1.418 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 1.336 1.336 pw_zero 702 12.6 1.333 1.333 1.333 1.333 cp_fm_cholesky_invert 13 10.8 1.330 1.330 1.330 1.330 dbcsr_finalize 4788 14.0 0.125 0.125 1.287 1.287 calculate_dm_sparse 117 9.7 0.001 0.001 1.228 1.228 dbcsr_sym_matrix_vector_mult_l 1206 13.5 1.210 1.210 1.225 1.225 copy_fm_to_dbcsr 174 10.8 0.001 0.001 1.192 1.192 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.161 1.161 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.153 1.153 build_core_ppl_forces 11 5.9 1.122 1.122 1.122 1.122 build_overlap_matrix_low 22 6.9 0.888 0.888 0.993 0.993 build_kinetic_matrix_low 22 6.9 0.872 0.872 0.961 0.961 cp_fm_cholesky_decompose 26 10.6 0.936 0.936 0.936 0.936 dbcsr_merge_all 4261 15.2 0.370 0.370 0.923 0.923 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.903 0.903 calculate_ptrace_kp 234 9.5 0.001 0.001 0.902 0.902 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.812 0.812 dbcsr_make_undense 1600 14.2 0.655 0.655 0.779 0.779 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.754 0.754 dbcsr_make_dense 1600 14.2 0.005 0.005 0.741 0.741 qs_ot_p2m_diag 19 11.0 0.054 0.054 0.678 0.678 dbcsr_sort_indices 6981 16.6 0.663 0.663 0.663 0.663 pw_scale 585 11.9 0.654 0.654 0.654 0.654 dbcsr_iterator_start 35386 15.4 0.590 0.590 0.619 0.619 dbcsr_add_d 1902 13.1 0.002 0.002 0.581 0.581 dbcsr_add_anytype 1902 14.1 0.182 0.182 0.579 0.579 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.547 0.547 sort_shells 4 9.0 0.537 0.537 0.537 0.537 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.536 0.536 quick_finalize 4507 16.5 0.044 0.044 0.536 0.536 dbcsr_special_finalize 4200 15.6 0.009 0.009 0.532 0.532 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.510 0.510 cp_fm_diag_elpa_base 19 14.0 0.495 0.495 0.510 0.510 fft_wrap_pw1pw2_20 468 13.2 0.022 0.022 0.460 0.460 pw_multiply_with 117 11.5 0.451 0.451 0.451 0.451 build_core_ppl 11 7.9 0.446 0.446 0.446 0.446 ------------------------------------------------------------------------------- From /workspace/artifacts/w64SCAN_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.061 243.222 243.223 qs_mol_dyn_low 1 2.0 0.003 0.004 242.862 242.866 qs_forces 11 3.9 0.002 0.002 242.825 242.826 qs_energies 11 4.9 0.001 0.001 222.141 222.143 scf_env_do_scf 11 5.9 0.001 0.005 212.395 212.395 scf_env_do_scf_inner_loop 106 6.8 0.003 0.020 194.038 194.039 velocity_verlet 10 3.0 0.001 0.002 193.153 193.154 rebuild_ks_matrix 117 8.5 0.000 0.000 155.891 155.959 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 155.891 155.959 qs_ks_update_qs_env 119 7.8 0.001 0.001 136.368 136.438 fft_wrap_pw1pw2 3053 12.6 0.083 0.094 76.113 79.183 sum_up_and_integrate 117 10.5 0.005 0.005 78.529 78.575 integrate_v_rspace 234 11.5 0.012 0.014 78.165 78.277 qs_rho_update_rho_low 117 7.9 0.001 0.001 74.834 74.857 calculate_rho_elec 234 8.9 0.286 0.299 74.833 74.855 fft_wrap_pw1pw2_400 1649 13.9 3.080 3.345 71.579 74.057 qs_vxc_create 117 10.5 0.008 0.010 63.885 64.362 xc_vxc_pw_create 117 11.5 0.378 0.486 63.877 64.355 fft3d_ps 3053 14.6 28.376 29.831 55.091 59.056 grid_integrate_task_list 234 12.5 45.547 46.448 45.547 46.448 xc_pw_derive 702 13.5 0.018 0.021 36.588 39.951 xc_rho_set_and_dset_create 117 12.5 0.469 0.626 38.323 39.785 grid_collocate_task_list 234 9.9 37.429 38.475 37.429 38.475 density_rs2pw 234 9.9 0.017 0.019 36.074 37.127 potential_pw2rs 234 12.5 0.030 0.032 30.202 30.325 mp_alltoall_z22v 3053 16.6 19.922 27.696 19.922 27.696 xc_pw_divergence 117 12.5 0.008 0.009 24.412 27.222 xc_functional_eval 234 13.5 0.004 0.005 19.317 20.678 libxc_lda_eval 234 14.5 19.305 20.667 19.312 20.674 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 19.623 19.627 yz_to_x 1532 15.1 3.524 3.921 13.971 18.989 init_scf_loop 13 6.8 0.000 0.000 18.341 18.341 mp_waitany 35424 14.1 16.918 18.310 16.918 18.310 transfer_pw2rs 947 13.5 0.014 0.016 18.018 18.062 transfer_rs2pw 947 10.9 0.018 0.020 13.754 14.723 x_to_yz 1521 16.1 3.205 3.658 12.679 14.487 transfer_pw2rs_400 245 14.3 3.965 4.319 11.252 11.691 transfer_rs2pw_400 245 11.8 2.678 2.966 9.115 10.143 pw_gather_p 1532 14.1 8.035 9.001 8.035 9.001 dbcsr_multiply_generic 2100 12.6 0.066 0.069 8.504 8.547 init_scf_run 11 5.9 0.000 0.000 7.923 7.926 scf_env_initial_rho_setup 11 6.9 0.000 0.003 7.922 7.923 wfi_extrapolate 11 7.9 0.001 0.001 7.153 7.153 mp_waitall_1 152250 16.6 6.216 6.491 6.216 6.491 qs_scf_new_mos 106 7.8 0.001 0.001 6.369 6.392 qs_scf_loop_do_ot 106 8.8 0.001 0.001 6.368 6.391 pw_derive 1053 13.8 5.793 6.391 5.793 6.391 pw_scatter_p 1521 15.1 5.858 6.360 5.858 6.360 multiply_cannon 2100 13.6 0.114 0.119 6.129 6.315 multiply_cannon_loop 2100 14.6 0.065 0.068 5.755 5.949 ot_scf_mini 106 9.8 0.002 0.002 5.921 5.944 pw_poisson_solve 117 10.5 0.005 0.006 5.417 5.695 transfer_pw2rs_140 234 14.5 0.953 1.050 4.694 5.261 pw_copy 2223 13.1 4.223 4.601 4.223 4.601 fft_wrap_pw1pw2_140 468 13.2 0.085 0.090 3.649 4.391 pw_poisson_set 118 11.5 0.009 0.010 3.471 3.749 ot_mini 106 10.8 0.001 0.001 3.594 3.621 mp_alltoall_d11v 2347 13.5 2.629 3.613 2.629 3.613 multiply_cannon_metrocomm3 16800 15.6 0.029 0.030 3.419 3.566 rs_gather_matrices 234 12.5 0.098 0.121 2.361 3.338 transfer_rs2pw_140 234 11.9 0.872 0.957 2.939 3.051 mp_sum_d 3895 11.5 1.828 2.936 1.828 2.936 pw_copy_to_array 1532 14.1 2.362 2.670 2.362 2.670 pw_axpy 1638 11.7 2.101 2.325 2.101 2.325 qs_ot_get_derivative 106 11.8 0.001 0.001 2.162 2.187 multiply_cannon_multrec 16800 15.6 2.106 2.160 2.112 2.167 rs_grid_zero 490 15.3 1.994 2.092 1.994 2.092 pw_copy_from_array 1521 15.1 1.488 1.768 1.488 1.768 transfer_pw2rs_50 234 14.5 0.331 0.350 1.614 1.719 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.679 1.680 make_m2s 4200 13.6 0.036 0.038 1.628 1.678 prepare_preconditioner 13 7.8 0.000 0.000 1.572 1.576 make_preconditioner 13 8.8 0.000 0.000 1.572 1.576 make_images 4200 14.6 0.098 0.100 1.385 1.437 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.390 1.422 apply_single 119 13.8 0.000 0.000 1.390 1.421 ot_diis_step 106 11.8 0.003 0.003 1.420 1.420 mp_sendrecv_dv 14508 12.9 1.331 1.355 1.331 1.355 transfer_rs2pw_50 234 11.9 0.256 0.280 1.289 1.307 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.180 1.222 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.080 1.101 pw_zero 702 12.6 0.926 1.058 0.926 1.058 calculate_rho_core 11 7.9 0.040 0.049 1.002 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.970 1.040 pw_integral_ab_c1d_c1d_gs 117 11.5 0.523 0.555 0.751 0.851 make_images_data 4200 15.6 0.029 0.032 0.721 0.808 make_full_single_inverse 13 9.8 0.001 0.001 0.787 0.792 fft_wrap_pw1pw2_50 468 13.2 0.024 0.025 0.632 0.752 make_full_inverse_cholesky 13 9.8 0.000 0.000 0.722 0.745 hybrid_alltoall_any 4338 16.5 0.035 0.071 0.634 0.727 qs_ot_get_p 119 10.6 0.001 0.001 0.673 0.698 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 0.639 0.642 integrate_v_core_rspace 11 7.9 0.032 0.041 0.521 0.578 build_core_ppl_forces 11 5.9 0.478 0.554 0.478 0.554 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.535 0.544 calculate_dm_sparse 117 9.7 0.000 0.000 0.504 0.511 mp_sum_l 9876 13.7 0.418 0.501 0.418 0.501 qs_ot_get_orbitals 106 10.8 0.000 0.000 0.471 0.474 transfer_pw2rs_20 234 14.5 0.115 0.119 0.443 0.474 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.429 0.468 pw_scale 585 11.9 0.363 0.467 0.363 0.467 rs_scatter_matrices 256 9.9 0.105 0.123 0.385 0.425 pw_multiply_with 117 11.5 0.383 0.414 0.383 0.414 transfer_rs2pw_20 234 11.9 0.095 0.099 0.394 0.407 cp_fm_cholesky_invert 13 10.8 0.396 0.404 0.396 0.404 mp_allgather_i34 2100 14.6 0.142 0.363 0.142 0.363 make_images_sizes 4200 15.6 0.003 0.004 0.251 0.335 mp_alltoall_i44 4200 16.6 0.248 0.332 0.248 0.332 dbcsr_sym_matrix_vector_mult 1206 12.5 0.012 0.015 0.322 0.324 arnoldi_generalized_ev 13 10.8 0.000 0.000 0.322 0.324 build_overlap_matrix_low 22 6.9 0.279 0.298 0.284 0.302 build_kinetic_matrix_low 22 6.9 0.277 0.295 0.279 0.298 gev_build_subspace 22 11.5 0.002 0.003 0.290 0.291 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.275 0.282 dbcsr_complete_redistribute 312 11.8 0.055 0.061 0.250 0.278 dbcsr_dot 1134 12.2 0.077 0.081 0.244 0.271 parallel_gemm_fm_cosma 95 8.9 0.249 0.252 0.249 0.252 make_basis_sm 13 9.4 0.000 0.000 0.244 0.248 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64SCAN", label="w64SCAN", y=445.829, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64SCAN", label="w64SCAN", y=243.222, yerr=0.0 Plot: name="w64SCAN_timings_32omp", title="Timings of w64SCAN with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_32omp", name="rest", label="rest", y=113.541, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=76.335, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft3d_s", label="fft3d_s", y=69.89, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft_wrap_pw1pw2_400", label="fft_wrap_pw1pw2_400", y=59.69, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=54.986, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=47.242, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="libxc_lda_eval", label="libxc_lda_eval", y=24.145, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="w64SCAN_timings_32mpi", title="Timings of w64SCAN with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_32mpi", name="rest", label="rest", y=89.56300000000002, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=37.429, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft_wrap_pw1pw2_400", label="fft_wrap_pw1pw2_400", y=3.08, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=45.547, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="libxc_lda_eval", label="libxc_lda_eval", y=19.305, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.922, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=28.376, 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 0.197 0.197 92.616 92.616 qs_energies 1 2.0 0.000 0.000 91.823 91.823 scf_env_do_scf 1 3.0 0.000 0.000 90.636 90.636 qs_ks_update_qs_env 8 5.0 0.000 0.000 85.562 85.562 rebuild_ks_matrix 7 6.0 0.000 0.000 85.483 85.483 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 85.483 85.483 hfx_ks_matrix 7 8.0 0.000 0.000 76.695 76.695 integrate_four_center 7 9.0 0.695 0.695 76.589 76.589 integrate_four_center_main 7 10.0 0.266 0.266 70.327 70.327 integrate_four_center_bin 445 11.0 70.061 70.061 70.061 70.061 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 48.199 48.199 init_scf_loop 1 4.0 0.000 0.000 42.425 42.425 integrate_four_center_load 7 10.0 0.001 0.001 5.280 5.280 hfx_load_balance 1 11.0 0.005 0.005 5.279 5.279 qs_vxc_create 14 8.0 0.000 0.000 3.379 3.379 xc_vxc_pw_create 14 9.0 0.117 0.117 3.378 3.378 hfx_load_balance_count 1 12.0 2.630 2.630 2.630 2.630 hfx_load_balance_bin 1 12.0 2.629 2.629 2.629 2.629 calculate_rho_elec 15 7.4 0.120 0.120 2.517 2.517 fft_wrap_pw1pw2 237 10.7 0.003 0.003 2.416 2.416 fft_wrap_pw1pw2_140 150 12.1 0.714 0.714 2.296 2.296 xc_rho_set_and_dset_create 14 10.0 0.116 0.116 2.242 2.242 prepare_preconditioner 1 5.0 0.000 0.000 2.044 2.044 make_preconditioner 1 6.0 0.000 0.000 2.044 2.044 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 1.989 1.989 dbcsr_multiply_generic 165 10.0 0.013 0.013 1.969 1.969 grid_collocate_task_list 15 8.4 1.865 1.865 1.865 1.865 ------------------------------------------------------------------------------- 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 0.209 0.217 85.455 85.459 qs_energies 1 2.0 0.000 0.000 85.069 85.072 scf_env_do_scf 1 3.0 0.000 0.000 84.758 84.758 qs_ks_update_qs_env 8 5.0 0.000 0.000 82.981 82.981 rebuild_ks_matrix 7 6.0 0.000 0.000 82.972 82.973 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 82.972 82.973 hfx_ks_matrix 7 8.0 0.000 0.000 78.176 78.178 integrate_four_center 7 9.0 0.046 0.246 78.167 78.167 integrate_four_center_main 7 10.0 0.003 0.003 68.151 70.688 integrate_four_center_bin 448 11.0 68.148 70.686 68.148 70.686 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 45.225 45.225 init_scf_loop 1 4.0 0.000 0.000 39.531 39.531 mp_sync 56 11.2 4.154 5.332 4.154 5.332 integrate_four_center_load 7 10.0 0.000 0.000 5.296 5.297 hfx_load_balance 1 11.0 0.001 0.001 5.296 5.297 hfx_load_balance_bin 1 12.0 2.582 2.648 2.582 2.648 hfx_load_balance_count 1 12.0 2.581 2.643 2.581 2.643 qs_vxc_create 14 8.0 0.001 0.001 2.015 2.015 xc_vxc_pw_create 14 9.0 0.007 0.008 2.014 2.014 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-hyb", label="H2O-hyb", y=92.616, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-hyb", label="H2O-hyb", y=85.455, yerr=0.0 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=14.519999999999996, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=70.061, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.63, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.629, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=1.865, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.714, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.197, 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=7.781000000000006, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=68.148, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.581, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.582, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=0.0, 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="CP2K", label="CP2K", y=0.209, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=4.154, 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 0.012 0.012 75.899 75.899 qs_energies 1 2.0 0.000 0.000 75.565 75.565 mp2_main 1 3.0 0.000 0.000 72.962 72.962 mp2_gpw_main 1 4.0 0.000 0.000 72.878 72.878 rpa_ri_compute_en 1 5.0 0.000 0.000 69.805 69.805 rpa_num_int 1 6.0 0.000 0.000 69.796 69.796 compute_mat_P_omega 1 7.0 0.003 0.003 60.487 60.487 compute_mat_P_omega_contract 10 8.0 8.119 8.119 60.275 60.275 dbt_total 2336 9.6 0.015 0.015 49.025 49.025 dbt_contract 787 11.0 0.041 0.041 42.527 42.527 dbt_tas_total 1149 12.2 0.235 0.235 41.294 41.294 dbt_tas_multiply 807 12.1 0.003 0.003 40.001 40.001 dbt_tas_dbm 807 14.1 0.003 0.003 33.516 33.516 dbm_multiply 807 16.1 33.505 33.505 33.505 33.505 dbt_tas_mm_1N 524 15.1 0.002 0.002 25.805 25.805 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 23.234 23.234 compute_mat_P_omega_calc_M_occ 250 9.0 8.109 8.109 16.868 16.868 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.163 7.163 dbt_tas_mm_2 251 15.0 0.002 0.002 6.278 6.278 compute_QP_energies 1 7.0 0.000 0.000 5.547 5.547 compute_self_energy_cubic_gw 1 8.0 0.161 0.161 5.546 5.546 dbt_copy 1103 10.7 0.092 0.092 5.185 5.185 contract_cubic_gw 21 9.0 0.000 0.000 4.247 4.247 dbm_reserve_blocks 3628 15.3 3.673 3.673 3.673 3.673 dbt_tas_reserve_blocks_index 3261 14.3 0.100 0.100 3.614 3.614 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 3.063 3.063 dbt_reserve_blocks_index 2280 13.1 0.054 0.054 2.886 2.886 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 2.834 2.834 scf_env_do_scf 1 3.0 0.000 0.000 2.470 2.470 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.470 2.470 dbt_crop 1042 12.0 1.316 1.316 2.395 2.395 dbt_tas_reshape 367 15.0 0.015 0.015 2.308 2.308 dbt_tas_copy 574 11.4 1.145 1.145 1.810 1.810 convert_to_new_pgrid 2421 14.1 0.139 0.139 1.754 1.754 reshape_mm_small 367 14.1 0.041 0.041 1.710 1.710 dbt_reshape 278 11.9 1.030 1.030 1.705 1.705 dbm_copy 1614 15.1 1.615 1.615 1.615 1.615 dbt_tas_replicate 367 14.1 1.278 1.278 1.518 1.518 ------------------------------------------------------------------------------- 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 0.011 32.010 32.011 qs_energies 1 2.0 0.000 0.000 31.881 31.883 mp2_main 1 3.0 0.000 0.000 30.890 30.891 mp2_gpw_main 1 4.0 0.000 0.000 30.852 30.853 rpa_ri_compute_en 1 5.0 0.000 0.000 29.808 29.809 rpa_num_int 1 6.0 0.000 0.000 29.807 29.809 dbt_total 2336 9.6 0.017 0.019 26.343 26.357 compute_mat_P_omega 1 7.0 0.001 0.004 24.781 24.805 compute_mat_P_omega_contract 10 8.0 0.411 0.423 24.636 24.638 dbt_contract 787 11.0 0.035 0.036 19.467 19.470 dbt_tas_total 1149 12.2 0.089 0.096 17.290 17.294 dbt_tas_multiply 807 12.1 0.002 0.003 17.227 17.233 dbt_tas_dbm 807 14.1 0.003 0.003 11.880 11.884 dbm_multiply 807 16.1 9.233 9.804 9.233 9.804 compute_mat_P_omega_calc_M_occ 250 9.0 0.387 0.399 7.434 7.438 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.401 7.410 dbt_copy 1149 10.8 0.014 0.015 5.834 6.077 mp_sync 8688 11.6 4.920 5.775 4.920 5.775 dbt_reshape 1136 11.8 2.291 2.459 5.401 5.645 dbt_tas_mm_2 251 15.0 0.002 0.002 5.460 5.463 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.440 4.891 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 4.764 4.764 compute_QP_energies 1 7.0 0.000 0.000 3.190 3.191 compute_self_energy_cubic_gw 1 8.0 0.006 0.006 3.190 3.190 mp_waitall_2 3812 15.3 2.701 2.855 2.701 2.855 dbt_communicate_buffer 1136 12.8 0.052 0.057 2.437 2.553 contract_cubic_gw 21 9.0 0.000 0.000 2.430 2.430 dbt_reserve_blocks_index 2887 13.1 0.077 0.087 1.627 1.806 dbt_reserve_blocks_index_array 2829 12.2 0.010 0.011 1.620 1.796 dbm_reserve_blocks 3752 15.4 1.609 1.780 1.609 1.780 dbt_tas_reserve_blocks_index 3347 14.5 0.065 0.071 1.584 1.760 dbt_crop 1042 12.0 0.806 0.883 1.295 1.431 dbt_tas_replicate 405 14.1 0.539 0.689 1.242 1.327 convert_to_new_pgrid 2421 14.1 0.023 0.025 1.159 1.263 dbm_copy 1608 15.1 1.131 1.233 1.131 1.233 mp2_ri_gpw_compute_in 1 5.0 0.002 0.003 1.042 1.042 parallel_gemm_fm_cosma 105 8.4 0.959 0.972 0.959 0.972 scf_env_do_scf 1 3.0 0.000 0.000 0.956 0.956 scf_env_do_scf_inner_loop 17 4.0 0.000 0.001 0.956 0.956 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 0.951 0.951 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 0.917 0.924 compute_W_cubic_GW 10 7.0 0.001 0.001 0.827 0.838 dbm_add 807 14.1 0.610 0.653 0.610 0.653 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=75.899, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=32.01, yerr=0.0 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=19.848, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=33.505, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.119, 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=8.109, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.673, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=1.615, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.03, 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="mp_sync", label="mp_sync", 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=9.326999999999998, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.233, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.411, 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=0.387, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.609, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=1.131, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.291, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.701, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=4.92, 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 0.018 233.226 233.226 qs_forces 1 2.0 0.000 0.000 232.738 232.738 rebuild_ks_matrix 7 6.6 0.000 0.000 231.450 231.450 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 231.450 231.450 hfx_ks_matrix 7 8.6 0.000 0.000 229.629 229.629 hfx_ri_update_ks 7 9.6 0.000 0.000 187.664 187.664 hfx_ri_update_ks_Pmat 7 10.6 28.702 28.702 187.660 187.660 dbt_total 849 11.0 0.006 0.006 181.248 181.248 qs_energies 1 3.0 0.000 0.000 167.665 167.665 scf_env_do_scf 1 4.0 0.000 0.000 167.361 167.361 qs_ks_update_qs_env 8 6.0 0.000 0.000 166.423 166.423 dbt_tas_total 369 13.4 0.504 0.504 164.005 164.005 dbt_contract 207 12.4 0.390 0.390 162.936 162.936 dbt_tas_multiply 216 13.5 0.001 0.001 159.218 159.218 dbt_tas_dbm 216 15.5 0.001 0.001 147.846 147.846 dbm_multiply 216 17.5 147.842 147.842 147.842 147.842 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 137.352 137.352 dbt_tas_mm_2 91 16.5 0.001 0.001 131.763 131.763 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 104.534 104.534 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 65.035 65.035 init_scf_loop 2 5.0 0.000 0.000 62.786 62.786 hfx_ri_update_forces 1 7.0 1.474 1.474 41.962 41.962 hfx_ri_forces_Pmat_3c 1 8.0 4.382 4.382 26.911 26.911 dbt_copy 423 11.8 0.066 0.066 13.517 13.517 precalc_derivatives 1 8.0 2.196 2.196 11.029 11.029 dbt_reshape 132 13.2 6.950 6.950 9.419 9.419 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.063 9.063 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 8.177 8.177 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 6.750 6.750 dbt_tas_mm_3N 37 15.4 0.000 0.000 6.568 6.568 dbt_tas_reshape 168 14.5 0.013 0.013 5.868 5.868 dbm_reserve_blocks 1491 16.2 5.517 5.517 5.517 5.517 dbt_tas_reserve_blocks_index 1323 15.4 0.185 0.185 5.472 5.472 build_3c_derivatives 3 9.0 1.512 1.512 5.443 5.443 ------------------------------------------------------------------------------- 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 0.019 41.674 41.674 qs_forces 1 2.0 0.000 0.000 41.478 41.478 rebuild_ks_matrix 7 6.6 0.000 0.000 40.624 40.624 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 40.624 40.624 hfx_ks_matrix 7 8.6 0.000 0.000 39.717 39.718 dbt_total 849 11.0 0.007 0.010 35.269 35.278 dbt_contract 207 12.4 0.024 0.026 27.061 27.067 dbt_tas_total 369 13.4 0.044 0.051 24.081 24.082 dbt_tas_multiply 216 13.5 0.001 0.001 23.757 23.759 hfx_ri_update_ks 7 9.6 0.000 0.000 22.854 22.854 hfx_ri_update_ks_Pmat 7 10.6 1.194 1.252 22.852 22.853 qs_energies 1 3.0 0.000 0.000 21.313 21.313 scf_env_do_scf 1 4.0 0.000 0.001 21.186 21.186 qs_ks_update_qs_env 8 6.0 0.000 0.000 20.468 20.468 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 20.158 20.158 dbt_tas_dbm 216 15.5 0.001 0.001 18.093 18.100 hfx_ri_update_forces 1 7.0 0.057 0.058 16.863 16.863 dbm_multiply 216 17.5 15.998 16.777 15.998 16.777 hfx_ri_forces_Pmat_3c 1 8.0 0.159 0.173 12.507 12.521 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 11.824 11.824 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 9.701 9.708 init_scf_loop 2 5.0 0.000 0.000 9.361 9.361 dbt_tas_mm_2 91 16.5 0.001 0.001 8.000 8.003 dbt_copy 539 12.5 0.010 0.012 7.182 7.489 dbt_reshape 393 13.9 2.727 2.840 5.342 5.597 mp_sync 2901 12.8 4.223 5.296 4.223 5.296 dbt_tas_mm_3T 77 17.1 0.000 0.000 4.628 4.930 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.649 4.650 dbt_tas_mm_3N 37 15.4 0.000 0.000 3.809 4.178 precalc_derivatives 1 8.0 0.086 0.090 3.215 3.215 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 2.925 2.925 mp_waitall_2 1318 16.2 2.714 2.843 2.714 2.843 dbm_reserve_blocks 1641 16.6 2.418 2.622 2.418 2.622 dbt_tas_reserve_blocks_index 1471 15.8 0.129 0.132 2.392 2.585 dbt_crop 372 13.7 1.499 1.558 2.098 2.188 dbt_reserve_blocks_index 1107 14.8 0.113 0.119 1.981 2.142 dbt_reserve_blocks_index_array 1077 13.9 0.005 0.006 1.956 2.112 dbt_communicate_buffer 393 14.9 0.012 0.012 1.858 2.007 convert_to_new_pgrid 648 15.5 0.026 0.056 1.682 1.785 build_3c_derivatives 3 9.0 0.132 0.146 1.755 1.757 dbt_tas_replicate 170 15.1 0.654 0.687 1.588 1.635 dbm_copy 452 16.3 1.513 1.613 1.513 1.613 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.521 1.526 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.427 1.429 dbt_tas_copy 146 12.6 0.687 0.712 1.179 1.236 dbt_tas_communicate_buffer 370 16.3 0.012 0.012 0.915 0.973 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=233.226, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=41.674, yerr=0.0 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=39.83299999999997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=147.842, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=28.702, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=6.95, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=5.517, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.382, 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 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", 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=12.241, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=15.998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.194, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.727, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.418, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.159, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.714, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=4.223, 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 0.012 0.012 185.396 185.396 qs_energies 1 2.0 0.000 0.000 185.224 185.224 mp2_main 1 3.0 0.000 0.000 181.235 181.235 mp2_gpw_main 1 4.0 0.001 0.001 180.956 180.956 mp2_ri_gpw_compute_in 1 5.0 0.588 0.588 131.719 131.719 mp2_ri_gpw_compute_in_loop 1 6.0 0.011 0.011 123.228 123.228 mp2_eri_3c_integrate_gpw 2656 7.0 0.018 0.018 84.792 84.792 integrate_v_rspace 2666 8.0 0.757 0.757 71.708 71.708 grid_integrate_task_list 2666 9.0 68.692 68.692 68.692 68.692 mp2_ri_gpw_compute_en 1 5.0 0.123 0.123 49.217 49.217 mp2_ri_gpw_compute_en_RI_loop 1 6.0 10.929 10.929 46.591 46.591 dbcsr_multiply_generic 5322 8.0 0.273 0.273 32.014 32.014 ao_to_mo_and_store_B_mult_1 2656 7.0 0.015 0.015 31.994 31.994 mp2_ri_gpw_compute_en_expansio 2080 7.0 3.241 3.241 26.346 26.346 local_gemm 2080 8.0 23.104 23.104 23.104 23.104 make_m2s 10644 9.0 0.060 0.060 17.506 17.506 make_images 10644 10.0 3.965 3.965 17.005 17.005 hybrid_alltoall_any 13323 11.6 11.627 11.627 11.953 11.953 multiply_cannon 5322 9.0 0.720 0.720 11.936 11.936 make_images_data 10644 11.0 0.088 0.088 11.913 11.913 fft_wrap_pw1pw2 53228 10.4 0.109 0.109 11.625 11.625 multiply_cannon_loop 5322 10.0 0.170 0.170 10.442 10.442 collocate_function 2656 8.0 6.095 6.095 9.822 9.822 fft_wrap_pw1pw2_20 21271 11.4 0.914 0.914 8.321 8.321 multiply_cannon_multrec 5322 11.0 7.978 7.978 8.011 8.011 get_2c_integrals 1 6.0 0.000 0.000 7.903 7.903 compute_2c_integrals 1 7.0 0.005 0.005 7.493 7.493 compute_2c_integrals_loop_lm 1 8.0 0.010 0.010 7.486 7.486 mp2_eri_2c_integrate_gpw 1 9.0 0.726 0.726 7.476 7.476 mp2_ri_gpw_compute_en_ener 2080 7.0 7.348 7.348 7.348 7.348 fft3d_s 53229 12.4 6.824 6.824 6.862 6.862 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.768 2.768 6.339 6.339 potential_pw2rs 5322 10.0 0.147 0.147 4.338 4.338 copy_dbcsr_to_fm 2679 8.0 0.047 0.047 4.066 4.066 ------------------------------------------------------------------------------- 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 0.008 0.014 32.683 32.683 qs_energies 1 2.0 0.000 0.000 32.544 32.545 mp2_main 1 3.0 0.000 0.001 30.602 30.603 mp2_gpw_main 1 4.0 0.001 0.002 30.492 30.492 mp2_ri_gpw_compute_en 1 5.0 0.214 0.223 16.010 16.297 mp2_ri_gpw_compute_in 1 5.0 0.043 0.045 14.419 14.991 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.521 1.759 14.696 14.702 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 13.322 13.894 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 11.250 11.453 integrate_v_rspace 93 8.1 0.108 0.121 11.225 11.440 grid_integrate_task_list 93 9.1 10.926 11.149 10.926 11.149 mp2_ri_gpw_compute_en_expansio 65 7.0 0.092 0.108 10.758 10.870 local_gemm 65 8.0 10.666 10.772 10.666 10.772 mp2_ri_gpw_compute_en_comm 17 7.0 0.052 0.065 2.034 2.669 mp_sendrecv_dm3 1054 8.0 1.664 2.364 1.664 2.364 dbcsr_multiply_generic 176 8.0 0.008 0.010 1.796 2.207 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.780 2.189 scf_env_do_scf 1 3.0 0.000 0.000 1.757 1.759 scf_env_do_scf_inner_loop 10 4.0 0.000 0.001 1.757 1.759 multiply_cannon 176 9.0 0.018 0.019 1.065 1.222 multiply_cannon_loop 176 10.0 0.002 0.003 1.009 1.159 get_2c_integrals 1 6.0 0.000 0.001 1.036 1.052 multiply_cannon_multrec 246 11.0 0.871 0.953 0.876 0.959 make_m2s 352 9.0 0.003 0.003 0.695 0.943 make_images 352 10.0 0.038 0.039 0.686 0.933 qs_scf_new_mos 10 5.0 0.000 0.000 0.917 0.926 mp_min_d 2 7.0 0.595 0.910 0.595 0.910 eigensolver 11 5.8 0.001 0.001 0.863 0.865 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 0.571 0.859 compute_2c_integrals 1 7.0 0.002 0.002 0.729 0.734 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=185.396, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=32.683, yerr=0.0 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=63.06599999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=68.692, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=23.104, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.627, 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=10.929, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.978, 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=7.035, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.926, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.666, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.0, 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=1.521, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.871, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=1.664, 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 0.086 0.086 116.007 116.007 qs_energies 1 2.0 0.000 0.000 114.746 114.746 scf_env_do_scf 1 3.0 0.000 0.000 109.283 109.283 scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 109.283 109.283 qs_ks_update_qs_env 15 5.0 0.000 0.000 56.732 56.732 rebuild_ks_matrix 15 6.0 0.000 0.000 56.491 56.491 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 56.491 56.491 qs_vxc_create 15 8.0 0.051 0.051 43.714 43.714 calculate_dispersion_nonloc 15 9.0 6.918 6.918 38.325 38.325 qs_scf_new_mos 15 5.0 0.000 0.000 35.304 35.304 fft_wrap_pw1pw2 1086 10.0 0.016 0.016 32.161 32.161 eigensolver 15 6.0 0.002 0.002 25.223 25.223 fft_wrap_pw1pw2_150 765 11.0 9.263 9.263 24.154 24.154 cp_fm_diag_elpa 15 7.0 0.000 0.000 18.643 18.643 cp_fm_diag_elpa_base 15 8.0 17.290 17.290 18.642 18.642 qs_rho_update_rho_low 16 5.0 0.000 0.000 13.489 13.489 calculate_rho_elec 16 6.0 0.215 0.215 13.489 13.489 grid_collocate_task_list 16 7.0 11.840 11.840 11.840 11.840 sum_up_and_integrate 15 8.0 0.000 0.000 11.730 11.730 integrate_v_rspace 15 9.0 0.019 0.019 11.694 11.694 grid_integrate_task_list 15 10.0 10.953 10.953 10.953 10.953 fft3d_s 1087 12.0 9.818 9.818 9.825 9.825 pw_scatter_s 585 12.1 9.164 9.164 9.164 9.164 fft_wrap_pw1pw2_200 197 11.3 2.108 2.108 7.814 7.814 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.548 7.548 dbcsr_complete_redistribute 46 8.3 2.128 2.128 6.912 6.912 vdW_energy 15 10.0 5.739 5.739 5.739 5.739 xc_vxc_pw_create 15 9.0 0.212 0.212 5.338 5.338 cp_fm_cholesky_restore 45 7.0 5.210 5.210 5.210 5.210 gspace_mixing 14 5.0 0.171 0.171 4.398 4.398 xc_pw_derive 90 11.0 0.001 0.001 3.781 3.781 broyden_mixing 14 6.0 3.750 3.750 3.750 3.750 dbcsr_finalize 159 9.9 0.048 0.048 3.424 3.424 dbcsr_merge_all 91 11.1 0.096 0.096 3.242 3.242 calculate_dm_sparse 15 6.0 0.014 0.014 3.050 3.050 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 2.963 2.963 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.747 2.747 cp_fm_uplo_to_full 30 8.0 2.720 2.720 2.720 2.720 xc_pw_divergence 15 10.0 0.000 0.000 2.689 2.689 xc_rho_set_and_dset_create 15 10.0 0.179 0.179 2.417 2.417 ------------------------------------------------------------------------------- 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 0.014 54.061 54.063 qs_energies 1 2.0 0.000 0.000 53.770 53.772 scf_env_do_scf 1 3.0 0.000 0.000 50.416 50.417 scf_env_do_scf_inner_loop 15 4.0 0.001 0.004 50.416 50.417 qs_ks_update_qs_env 15 5.0 0.000 0.000 20.009 20.018 rebuild_ks_matrix 15 6.0 0.000 0.000 19.943 19.951 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 19.943 19.951 qs_rho_update_rho_low 16 5.0 0.000 0.000 15.574 15.579 calculate_rho_elec 16 6.0 0.007 0.007 15.574 15.579 qs_scf_new_mos 15 5.0 0.000 0.000 14.965 15.038 eigensolver 15 6.0 0.001 0.002 13.960 14.023 grid_collocate_task_list 16 7.0 11.169 12.440 11.169 12.440 sum_up_and_integrate 15 8.0 0.000 0.000 11.796 11.836 integrate_v_rspace 15 9.0 0.001 0.001 11.788 11.831 grid_integrate_task_list 15 10.0 10.694 10.890 10.694 10.890 cp_fm_diag_elpa 15 7.0 0.000 0.000 10.184 10.191 cp_fm_diag_elpa_base 15 8.0 10.061 10.097 10.178 10.179 qs_vxc_create 15 8.0 0.001 0.002 7.805 7.816 calculate_dispersion_nonloc 15 9.0 0.685 0.711 6.234 6.262 fft_wrap_pw1pw2 1086 10.0 0.020 0.025 5.695 5.782 density_rs2pw 16 7.0 0.001 0.001 4.284 4.787 fft3d_ps 1086 12.0 1.794 2.031 4.365 4.692 transfer_rs2pw 82 8.0 0.001 0.001 4.088 4.604 mp_waitany 520 11.3 3.681 4.353 3.681 4.353 transfer_rs2pw_200 18 8.8 0.026 0.040 2.809 4.040 cp_fm_cholesky_restore 45 7.0 3.641 3.728 3.641 3.728 fft_wrap_pw1pw2_150 765 11.0 0.104 0.129 3.654 3.692 mp_alltoall_z22v 1086 14.0 2.196 2.804 2.196 2.804 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.282 2.282 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.026 2.189 fft_wrap_pw1pw2_200 197 11.3 0.075 0.086 1.916 1.957 transfer_rs2pw_70 16 9.0 0.005 0.006 0.773 1.934 xc_vxc_pw_create 15 9.0 0.014 0.016 1.570 1.596 x_to_yz 585 13.1 0.212 0.244 1.286 1.572 yz_to_x 501 12.9 0.144 0.158 1.267 1.540 build_core_ppnl 1 5.0 1.276 1.412 1.276 1.412 vdW_energy 15 10.0 1.197 1.247 1.197 1.247 xc_pw_derive 90 11.0 0.001 0.001 1.027 1.097 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="diag_cu144_broy", label="diag_cu144_broy", y=116.007, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="diag_cu144_broy", label="diag_cu144_broy", y=54.061, yerr=0.0 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=51.63300000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=17.29, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.84, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.953, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.818, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=9.263, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=5.21, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="mp_waitany", label="mp_waitany", 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=14.710999999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=10.061, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.169, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.694, 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=0.104, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.641, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="mp_waitany", label="mp_waitany", y=3.681, 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 1.266 1.266 148.490 148.490 qs_energies 1 2.0 0.000 0.000 147.170 147.170 ls_scf 1 3.0 0.000 0.000 137.995 137.995 ls_scf_main 1 4.0 0.001 0.001 129.445 129.445 density_matrix_trs4 5 5.0 0.002 0.002 73.680 73.680 ls_scf_dm_to_ks 5 5.0 0.000 0.000 53.909 53.909 dbcsr_multiply_generic 95 6.2 0.357 0.357 36.709 36.709 matrix_ls_to_qs 5 6.0 0.000 0.000 33.713 33.713 arnoldi_extremal 6 6.2 0.000 0.000 29.766 29.766 arnoldi_normal_ev 6 7.2 0.008 0.008 29.766 29.766 build_subspace 12 8.2 0.032 0.032 29.239 29.239 dbcsr_matrix_vector_mult 310 9.0 0.093 0.093 28.855 28.855 dbcsr_matrix_vector_mult_local 310 10.0 28.201 28.201 28.206 28.206 qs_ks_update_qs_env 6 6.2 0.000 0.000 24.251 24.251 rebuild_ks_matrix 6 7.2 0.000 0.000 23.941 23.941 build_dftb_ks_matrix 6 8.2 0.000 0.000 23.941 23.941 build_dftb_coulomb 6 9.2 1.067 1.067 23.601 23.601 tb_ewald_overlap 6 10.2 22.461 22.461 22.461 22.461 multiply_cannon 95 7.2 0.128 0.128 20.717 20.717 dbcsr_copy 443 8.0 0.567 0.567 18.014 18.014 dbcsr_complete_redistribute 11 7.5 13.702 13.702 17.775 17.775 dbcsr_copy_into_existing 5 8.0 17.439 17.439 17.439 17.439 multiply_cannon_loop 95 8.2 0.125 0.125 16.298 16.298 matrix_decluster 5 7.0 0.000 0.000 16.273 16.273 make_m2s 190 7.2 0.009 0.009 13.895 13.895 make_images 190 8.2 2.922 2.922 13.079 13.079 multiply_cannon_multrec 95 9.2 11.509 11.509 11.522 11.522 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.103 9.103 build_qs_neighbor_lists 1 4.0 0.000 0.000 8.361 8.361 build_neighbor_lists_sab_tbe 1 5.0 8.114 8.114 8.114 8.114 ls_scf_init_scf 1 4.0 0.000 0.000 7.826 7.826 dbcsr_finalize 277 7.6 0.093 0.093 7.137 7.137 dbcsr_merge_all 247 8.6 2.369 2.369 6.578 6.578 make_images_data 190 9.2 0.004 0.004 5.835 5.835 hybrid_alltoall_any 201 10.0 5.392 5.392 5.505 5.505 dbcsr_sort_indices 443 10.1 5.367 5.367 5.367 5.367 calculate_norms 190 9.2 4.651 4.651 4.651 4.651 quick_finalize 203 10.1 0.090 0.090 4.506 4.506 setup_rec_index_2d 190 8.2 4.252 4.252 4.252 4.252 dbcsr_dot 66 6.3 4.251 4.251 4.252 4.252 dbcsr_special_finalize 190 9.2 0.001 0.001 4.159 4.159 ls_scf_initial_guess 1 5.0 0.000 0.000 4.096 4.096 ls_scf_qs_atomic_guess 1 6.0 0.000 0.000 4.096 4.096 ls_scf_init_matrix_S 1 5.0 0.000 0.000 3.730 3.730 tree_to_linear_d 11 10.5 3.567 3.567 3.567 3.567 dbcsr_add_d 130 6.0 0.000 0.000 3.340 3.340 dbcsr_add_anytype 130 7.0 0.627 0.627 3.339 3.339 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 3.161 3.161 ------------------------------------------------------------------------------- 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 0.049 0.058 34.698 34.699 qs_energies 1 2.0 0.000 0.000 34.520 34.520 ls_scf 1 3.0 0.000 0.000 34.214 34.215 ls_scf_main 1 4.0 0.000 0.003 31.597 31.597 density_matrix_trs4 5 5.0 0.003 0.003 29.921 29.962 dbcsr_multiply_generic 95 6.2 0.024 0.029 29.614 29.736 multiply_cannon 95 7.2 0.017 0.023 24.400 24.834 multiply_cannon_loop 95 8.2 0.052 0.060 23.289 23.683 multiply_cannon_multrec 760 9.2 13.153 14.472 13.266 14.590 mp_waitall_1 6128 10.4 9.684 11.875 9.684 11.875 multiply_cannon_metrocomm3 760 9.2 0.005 0.006 7.519 9.565 make_m2s 190 7.2 0.016 0.018 3.207 3.263 make_images 190 8.2 0.229 0.245 3.157 3.214 mp_sum_l 421 7.0 1.643 2.207 1.643 2.207 ls_scf_init_scf 1 4.0 0.000 0.000 1.947 1.948 calculate_norms 1520 9.2 1.687 1.850 1.687 1.850 ls_scf_init_matrix_S 1 5.0 0.000 0.000 1.810 1.817 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 1.654 1.656 make_images_data 190 9.2 0.004 0.004 1.498 1.651 dbcsr_multiply_generic_mpsum_f 71 7.2 0.000 0.000 1.122 1.641 ls_scf_dm_to_ks 5 5.0 0.000 0.000 1.542 1.593 hybrid_alltoall_any 201 10.0 0.067 0.418 1.236 1.450 multiply_cannon_metrocomm1 760 9.2 0.002 0.003 0.750 1.436 arnoldi_extremal 6 6.2 0.000 0.000 1.169 1.181 arnoldi_normal_ev 6 7.2 0.001 0.002 1.169 1.181 build_subspace 12 8.2 0.010 0.013 1.125 1.126 dbcsr_matrix_vector_mult 310 9.0 0.006 0.023 0.894 0.959 matrix_ls_to_qs 5 6.0 0.000 0.000 0.847 0.907 dbcsr_complete_redistribute 11 7.5 0.500 0.549 0.842 0.903 qs_ks_update_qs_env 6 6.2 0.000 0.000 0.820 0.899 dbcsr_matrix_vector_mult_local 310 10.0 0.705 0.831 0.706 0.831 make_images_pack 190 9.2 0.717 0.828 0.718 0.830 matrix_decluster 5 7.0 0.000 0.000 0.760 0.822 buffer_matrices_ensure_size 190 8.2 0.626 0.762 0.626 0.762 rebuild_ks_matrix 6 7.2 0.000 0.000 0.753 0.755 build_dftb_ks_matrix 6 8.2 0.000 0.001 0.753 0.755 build_dftb_coulomb 6 9.2 0.036 0.038 0.731 0.732 dbcsr_finalize 277 7.6 0.004 0.005 0.608 0.711 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="bench_dftb", label="bench_dftb", y=148.49, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="bench_dftb", label="bench_dftb", y=34.698, yerr=0.0 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=50.527000000000015, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=28.201, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="tb_ewald_overlap", label="tb_ewald_overlap", y=22.461, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=17.439, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=13.702, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.509, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=4.651, 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="make_images_pack", label="make_images_pack", 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 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=6.609000000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=0.705, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="tb_ewald_overlap", label="tb_ewald_overlap", y=0.0, 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=0.5, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=13.153, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=1.687, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=1.643, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=0.717, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=9.684, 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 42.732 42.732 lib_test 1 2.0 0.000 0.000 42.727 42.727 dbcsr_run_tests 3 3.0 0.000 0.000 42.727 42.727 test_multiplies_multiproc 3 4.0 0.001 0.001 29.145 29.145 dbcsr_multiply_generic 9 5.0 0.002 0.002 20.881 20.881 dbcsr_make_random_matrix 9 4.0 9.676 9.676 13.423 13.423 multiply_cannon 9 6.0 0.001 0.001 10.861 10.861 multiply_cannon_loop 9 7.0 0.021 0.021 10.612 10.612 multiply_cannon_multrec 9 8.0 10.591 10.591 10.591 10.591 dbcsr_finalize 27 5.7 0.028 0.028 7.586 7.586 dbcsr_redistribute 9 5.0 4.500 4.500 6.670 6.670 dbcsr_merge_all 18 6.5 3.082 3.082 6.646 6.646 make_m2s 18 6.0 0.000 0.000 5.458 5.458 make_images 18 7.0 0.396 0.396 5.408 5.408 make_images_data 18 8.0 0.000 0.000 4.485 4.485 hybrid_alltoall_any 18 9.0 4.460 4.460 4.460 4.460 dbcsr_data_release 975 7.6 3.622 3.622 3.622 3.622 tree_to_linear_d 9 7.0 2.339 2.339 2.339 2.339 dbcsr_destroy 93 5.8 0.000 0.000 1.895 1.895 mp_alltoall_d11v 27 6.0 1.728 1.728 1.728 1.728 dbcsr_data_copy_aa2 9 7.0 1.182 1.182 1.182 1.182 dbcsr_work_destroy_all 45 7.6 0.001 0.001 0.887 0.887 ------------------------------------------------------------------------------- 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 0.007 18.001 18.002 lib_test 1 2.0 0.000 0.000 17.976 17.991 dbcsr_run_tests 3 3.0 0.000 0.001 17.975 17.990 test_multiplies_multiproc 3 4.0 0.000 0.003 17.312 17.376 dbcsr_multiply_generic 9 5.0 0.001 0.001 16.146 16.227 multiply_cannon 9 6.0 0.002 0.002 14.128 14.547 multiply_cannon_loop 9 7.0 0.002 0.002 13.852 14.260 multiply_cannon_multrec 72 8.0 10.218 10.725 10.219 10.725 mp_waitall_1 576 9.2 3.994 5.009 3.994 5.009 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 3.540 4.536 mp_sum_l 70 5.1 0.780 1.216 0.780 1.216 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.763 1.198 make_m2s 18 6.0 0.001 0.001 0.680 0.719 make_images 18 7.0 0.015 0.016 0.677 0.716 dbcsr_finalize 27 5.7 0.000 0.001 0.594 0.714 dbcsr_make_random_matrix 9 4.0 0.482 0.495 0.637 0.665 dbcsr_data_release 444 7.6 0.553 0.647 0.553 0.647 dbcsr_merge_all 18 6.5 0.086 0.160 0.482 0.580 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.090 0.548 dbcsr_destroy 111 5.9 0.000 0.000 0.443 0.538 make_images_data 18 8.0 0.000 0.000 0.392 0.476 dbcsr_redistribute 9 5.0 0.200 0.262 0.427 0.463 hybrid_alltoall_any 18 9.0 0.024 0.119 0.332 0.404 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="dbcsr", label="dbcsr", y=42.732, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="dbcsr", label="dbcsr", y=18.001, yerr=0.0 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=9.883000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.591, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=9.676, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.5, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.46, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=3.622, 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 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=1.75, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.218, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.482, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.2, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.024, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.553, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.994, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.78, 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 0.083 0.083 156.805 156.805 qs_mol_dyn_low 1 2.0 0.004 0.004 155.512 155.512 qs_forces 6 3.8 0.001 0.001 99.566 99.566 qs_energies 6 4.8 0.000 0.000 95.292 95.292 scf_env_do_scf 6 5.8 0.000 0.000 92.758 92.758 scf_env_do_scf_inner_loop 113 6.2 0.013 0.013 88.587 88.587 velocity_verlet 5 3.0 0.003 0.003 74.255 74.255 rebuild_ks_matrix 119 8.1 0.000 0.000 72.558 72.558 qs_ks_build_kohn_sham_matrix 119 9.1 0.014 0.014 72.557 72.557 qs_ks_update_qs_env 119 7.3 0.001 0.001 68.653 68.653 fft_wrap_pw1pw2 2059 12.4 0.027 0.027 63.505 63.505 fft_wrap_pw1pw2_150 1321 13.9 19.605 19.605 62.432 62.432 qmmm_el_coupling 6 3.8 0.000 0.000 48.277 48.277 qmmm_elec_with_gaussian 6 4.8 0.012 0.012 48.270 48.270 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 47.724 47.724 qs_vxc_create 119 10.1 0.002 0.002 47.431 47.431 xc_vxc_pw_create 119 11.1 1.737 1.737 47.428 47.428 qmmm_elec_gaussian_low_G 6 6.8 46.881 46.881 46.881 46.881 xc_pw_derive 714 13.1 0.005 0.005 36.000 36.000 xc_pw_divergence 119 12.1 0.002 0.002 24.658 24.658 qs_rho_update_rho_low 119 7.3 0.001 0.001 21.262 21.262 calculate_rho_elec 119 8.3 1.495 1.495 21.261 21.261 xc_rho_set_and_dset_create 119 12.1 1.565 1.565 20.841 20.841 fft3d_s 2060 14.4 20.374 20.374 20.399 20.399 pw_scatter_s 1095 14.8 19.395 19.395 19.395 19.395 density_rs2pw 119 9.3 0.004 0.004 12.036 12.036 sum_up_and_integrate 119 10.1 0.001 0.001 10.242 10.242 integrate_v_rspace 119 11.1 0.024 0.024 10.133 10.133 qs_ks_ddapc 119 10.1 0.001 0.001 9.038 9.038 grid_collocate_task_list 119 9.3 7.730 7.730 7.730 7.730 potential_pw2rs 119 12.1 0.042 0.042 6.773 6.773 qmmm_forces 6 3.8 0.001 0.001 5.128 5.128 qmmm_forces_with_gaussian 6 4.8 0.017 0.017 4.752 4.752 pw_integral_ab_c1d_c1d_gs 280 11.0 4.369 4.369 4.369 4.369 init_scf_loop 6 6.8 0.000 0.000 4.168 4.168 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.090 4.090 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.941 3.941 cp_ddapc_apply_CD 119 11.1 0.021 0.021 3.828 3.828 pw_poisson_solve 125 9.9 0.002 0.002 3.526 3.526 qs_scf_new_mos 113 7.2 0.001 0.001 3.512 3.512 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.512 3.512 grid_integrate_task_list 119 12.1 3.336 3.336 3.336 3.336 ot_scf_mini 113 9.2 0.001 0.001 3.323 3.323 qmmm_forces_gaussian_low_G 6 6.8 3.300 3.300 3.300 3.300 ------------------------------------------------------------------------------- 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 0.034 0.039 49.581 49.581 qs_mol_dyn_low 1 2.0 0.003 0.006 48.484 48.532 qs_forces 6 3.8 0.001 0.001 36.104 36.104 qs_energies 6 4.8 0.000 0.000 34.454 34.455 scf_env_do_scf 6 5.8 0.000 0.001 33.549 33.550 scf_env_do_scf_inner_loop 113 6.2 0.003 0.019 32.007 32.009 rebuild_ks_matrix 119 8.1 0.000 0.000 23.596 23.602 qs_ks_build_kohn_sham_matrix 119 9.1 0.017 0.019 23.596 23.602 qs_ks_update_qs_env 119 7.3 0.001 0.001 22.181 22.186 velocity_verlet 5 3.0 0.002 0.004 20.362 20.364 fft_wrap_pw1pw2 2059 12.4 0.036 0.042 14.743 15.241 fft_wrap_pw1pw2_150 1321 13.9 0.523 0.605 14.056 14.525 fft3d_ps 2059 14.4 5.828 6.813 11.483 12.469 qs_vxc_create 119 10.1 0.003 0.003 12.053 12.055 xc_vxc_pw_create 119 11.1 0.141 0.192 12.050 12.052 xc_pw_derive 714 13.1 0.011 0.014 9.032 9.316 qs_rho_update_rho_low 119 7.3 0.001 0.001 8.727 8.731 calculate_rho_elec 119 8.3 0.049 0.056 8.727 8.730 sum_up_and_integrate 119 10.1 0.002 0.002 7.872 7.911 integrate_v_rspace 119 11.1 0.004 0.005 7.818 7.863 qmmm_forces 6 3.8 0.002 0.002 6.942 6.943 qmmm_forces_with_gaussian 6 4.8 0.006 0.007 6.585 6.822 mp_alltoall_z22v 2059 16.4 4.579 6.319 4.579 6.319 xc_pw_divergence 119 12.1 0.005 0.006 6.023 6.282 xc_rho_set_and_dset_create 119 12.1 0.328 0.408 5.694 5.914 density_rs2pw 119 9.3 0.006 0.007 5.258 5.523 qmmm_el_coupling 6 3.8 0.000 0.000 4.827 5.005 qmmm_elec_with_gaussian 6 4.8 0.017 0.022 4.826 5.003 potential_pw2rs 119 12.1 0.006 0.008 4.738 4.759 yz_to_x 964 15.0 0.437 0.523 2.785 3.786 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.736 3.774 grid_collocate_task_list 119 9.3 3.292 3.632 3.292 3.632 x_to_yz 1095 15.8 0.598 0.750 2.829 3.296 transfer_pw2rs 500 12.8 0.004 0.005 3.241 3.252 qmmm_forces_gaussian_low_G 6 6.8 3.049 3.084 3.049 3.084 grid_integrate_task_list 119 12.1 2.818 3.023 2.818 3.023 mp_waitany 4028 12.8 2.481 2.977 2.481 2.977 transfer_rs2pw 488 10.2 0.006 0.008 2.596 2.871 qs_scf_new_mos 113 7.2 0.001 0.001 2.649 2.659 qs_scf_loop_do_ot 113 8.2 0.000 0.001 2.648 2.658 ot_scf_mini 113 9.2 0.001 0.001 2.556 2.562 pw_restrict_s3 18 5.8 1.155 1.234 2.229 2.456 transfer_pw2rs_150 125 13.9 0.630 0.750 2.256 2.289 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.136 2.218 dbcsr_multiply_generic 2598 12.3 0.062 0.063 2.021 2.054 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 1.829 2.007 pw_prolongate_s3 18 6.8 0.942 1.018 1.829 2.007 transfer_rs2pw_150 125 11.2 0.459 0.538 1.734 1.986 qs_ks_ddapc 119 10.1 0.002 0.003 1.685 1.792 qmmm_elec_gaussian_low_G 6 6.8 1.617 1.700 1.617 1.700 init_scf_loop 6 6.8 0.000 0.000 1.537 1.538 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.429 1.430 pw_gather_p 964 14.0 1.113 1.399 1.113 1.399 mp_sum_d 5830 12.2 0.853 1.369 0.853 1.369 mp_sum_dm3 33 5.7 1.286 1.320 1.286 1.320 pw_poisson_solve 125 9.9 0.003 0.004 1.206 1.311 pw_derive 1089 13.4 1.127 1.310 1.127 1.310 pw_copy 2027 12.4 1.141 1.302 1.141 1.302 ot_mini 113 10.2 0.000 0.001 1.271 1.276 mp_waitall_1 178435 16.4 1.150 1.255 1.150 1.255 qs_ot_get_p 119 10.2 0.000 0.001 1.023 1.046 pw_scatter_p 1095 14.8 0.977 1.020 0.977 1.020 pw_integral_ab_r3d_r3d_rs 2481 7.4 0.775 0.884 0.906 1.014 qs_ot_get_derivative 113 11.2 0.001 0.001 0.997 1.003 qmmm_env_create 1 2.0 0.015 0.016 0.989 1.002 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="MQAE_single_node", label="MQAE_single_node", y=156.805, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="MQAE_single_node", label="MQAE_single_node", y=49.581, yerr=0.0 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=36.18400000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=46.881, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=20.374, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=19.605, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=19.395, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.73, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.336, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.3, 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_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=27.875000000000004, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.617, 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="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.523, 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="grid_collocate_task_list", label="grid_collocate_task_list", y=3.292, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=2.818, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.049, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=5.828, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.579, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container cb95353f19c5 ---> 2ebe35f9513f Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in dfd94014a8bd ---> Removed intermediate container dfd94014a8bd ---> a2a25cdfb2b5 Step 42/42 : ENTRYPOINT [] ---> Running in f16e56c231b9 ---> Removed intermediate container f16e56c231b9 ---> 85d418e1d0f0 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 85d418e1d0f0 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: 2026-07-18 07:05:42+00:00