StartDate: 2026-08-18 06:42:50+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 07a6c398b9c2673b6392583034cc9f9461772f16 CommitTime: 2026-08-17 18:58:25 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Limit CSCS H100 regtest concurrency (#5763) #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=07a6c398b9c2673b6392583034cc9f9461772f16 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 425.1MB Step 1/43 : FROM ubuntu:26.04 26.04: Pulling from library/ubuntu 617772c7d19b: Pulling fs layer a7fb98a8eddd: Pulling fs layer a7fb98a8eddd: Verifying Checksum a7fb98a8eddd: Download complete 617772c7d19b: Verifying Checksum 617772c7d19b: Download complete 617772c7d19b: Pull complete a7fb98a8eddd: Pull complete Digest: sha256:678c6550cc43645e08669028bc177f50be4e7c5b8cca677067b1914d4afc7a03 Status: Downloaded newer image for ubuntu:26.04 ---> 86a1a31fdd84 Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 46e655d1238f Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 1fb5a9575f8d Step 4/43 : RUN ./install_requirements.sh ubuntu:26.04 ---> Using cache ---> 35ac5e02eb3c Step 5/43 : RUN mkdir scripts ---> Using cache ---> 692497356305 Step 6/43 : 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 ---> 26d86b6d2a42 Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 2582fe4674cd Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run ---> Using cache ---> 22304dc9176c Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 0c55bae5e48e Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 6123afd95ba1 Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 6a2fa156de54 Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 04d775619137 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> cfb459efe448 Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 1818597e43f8 Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> ba7917a77dd9 Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 460865fada90 Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 126a46b2e26d Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 4bc3ee63d4c2 Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> a6ad62839b3d Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> bd0ab62edef2 Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 8b97aad2f610 Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> b695693d0227 Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c0beb50041db Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> cfdbee39c166 Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 1b5af7a486a0 Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 931e9410b4c8 Step 27/43 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 17b744dfca65 Step 28/43 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> b5c55afc2fb5 Step 29/43 : WORKDIR /opt/cp2k ---> Using cache ---> 8ce3e3e6cd5d Step 30/43 : COPY ./src ./src ---> Using cache ---> 8ed58f0e765f Step 31/43 : COPY ./data ./data ---> Using cache ---> 3c0ddc69447e Step 32/43 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 57c72ce6b553 Step 33/43 : COPY ./cmake ./cmake ---> Using cache ---> f79afbac1bc6 Step 34/43 : COPY ./CMakeLists.txt . ---> Using cache ---> 6e8f00f73b02 Step 35/43 : COPY ./CMakePresets.json . ---> Using cache ---> 2c91b212105f Step 36/43 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> Using cache ---> b8241d4e7ad7 Step 37/43 : RUN ./build_cp2k.sh toolchain psmp ---> Running in 623f265b5f33 ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/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 -- Found Threads: TRUE -- 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-0.3.34/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/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-0.3.34/lib/libopenblas.so -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- 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-7.1.2/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 "2.2.0") 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-0.7.0/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-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/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 -- 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-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/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-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/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/hdf5-2.2.0/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-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/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: - 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 (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 623f265b5f33 ---> e86a7776bf4a Step 38/43 : COPY ./benchmarks ./benchmarks ---> 500e6acb3ce4 Step 39/43 : COPY ./tools/regtesting ./tools/regtesting ---> a6d4ab821dd2 Step 40/43 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 2ad6796eb4d7 Step 41/43 : RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ---> Running in 61f75236d915 ============== 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 openblas libdftd4 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 92.450 92.450 qs_mol_dyn_low 1 2.0 0.003 0.003 91.908 91.908 qs_forces 11 3.9 0.002 0.002 91.867 91.867 qs_energies 11 4.9 0.001 0.001 85.796 85.796 scf_env_do_scf 11 5.9 0.001 0.001 74.551 74.551 scf_env_do_scf_inner_loop 108 6.5 0.016 0.016 60.098 60.098 velocity_verlet 10 3.0 0.002 0.002 58.955 58.955 dbcsr_multiply_generic 2286 12.5 0.188 0.188 26.841 26.841 qs_scf_new_mos 108 7.5 0.001 0.001 24.329 24.329 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.328 24.328 ot_scf_mini 108 9.5 0.003 0.003 22.668 22.668 rebuild_ks_matrix 119 8.3 0.001 0.001 22.057 22.057 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.019 22.056 22.056 qs_ks_update_qs_env 119 7.6 0.001 0.001 20.424 20.424 qs_rho_update_rho_low 119 7.7 0.001 0.001 19.423 19.423 calculate_rho_elec 119 8.7 0.975 0.975 19.423 19.423 make_m2s 4572 13.5 0.050 0.050 16.773 16.773 grid_collocate_task_list 119 9.7 14.490 14.490 14.490 14.490 ot_mini 108 10.5 0.001 0.001 14.390 14.390 init_scf_loop 11 6.9 0.000 0.000 14.346 14.346 sum_up_and_integrate 119 10.3 0.004 0.004 12.615 12.615 integrate_v_rspace 119 11.3 0.110 0.110 12.534 12.534 make_images 4572 14.5 1.968 1.968 11.528 11.528 prepare_preconditioner 11 7.9 0.000 0.000 11.324 11.324 make_preconditioner 11 8.9 0.000 0.000 11.324 11.324 grid_integrate_task_list 119 12.3 10.052 10.052 10.052 10.052 make_full_inverse_cholesky 11 9.9 0.030 0.030 9.866 9.866 hybrid_alltoall_any 4725 16.4 7.282 7.282 7.698 7.698 make_images_data 4572 15.5 0.041 0.041 7.419 7.419 ot_diis_step 108 11.5 0.005 0.005 7.193 7.193 qs_ot_get_derivative 108 11.5 0.001 0.001 7.183 7.183 fft_wrap_pw1pw2 1201 11.6 0.013 0.013 6.986 6.986 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.858 6.858 apply_single 119 13.6 0.001 0.001 6.858 6.858 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.022 6.022 fft_wrap_pw1pw2_140 487 12.2 1.101 1.101 5.912 5.912 multiply_cannon 2286 13.5 0.374 0.374 5.677 5.677 dbcsr_make_dense_low 5837 15.5 0.034 0.034 5.632 5.632 make_dense_data 5837 16.5 4.855 4.855 5.582 5.582 multiply_cannon_loop 2286 14.5 0.087 0.087 5.002 5.002 multiply_cannon_multrec 2286 15.5 4.851 4.851 4.915 4.915 dbcsr_make_images_dense 3978 14.8 0.017 0.017 4.773 4.773 init_scf_run 11 5.9 0.000 0.000 4.565 4.565 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.563 4.563 dbcsr_complete_redistribute 329 12.2 1.781 1.781 4.240 4.240 wfi_extrapolate 11 7.9 0.001 0.001 4.038 4.038 density_rs2pw 119 9.7 0.005 0.005 3.958 3.958 copy_dbcsr_to_fm 153 11.3 0.004 0.004 3.711 3.711 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.316 3.316 dbcsr_copy 2102 12.0 0.238 0.238 3.283 3.283 qs_ot_get_p 119 10.4 0.001 0.001 3.146 3.146 cp_fm_cholesky_invert 11 10.9 3.046 3.046 3.046 3.046 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.035 3.035 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.032 3.032 dbcsr_copy_into_existing 22 7.9 3.030 3.030 3.030 3.030 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.978 2.978 fft3d_s 1202 13.6 2.899 2.899 2.905 2.905 qs_create_task_list 11 7.9 0.000 0.000 2.881 2.881 generate_qs_task_list 11 8.9 1.828 1.828 2.881 2.881 dbcsr_data_release 278921 16.0 2.673 2.673 2.673 2.673 dbcsr_finalize 5048 13.8 0.149 0.149 2.389 2.389 potential_pw2rs 119 12.3 0.051 0.051 2.372 2.372 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.350 2.350 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 2.282 2.282 cp_fm_cholesky_decompose 22 10.9 2.278 2.278 2.278 2.278 pw_poisson_solve 119 10.3 0.002 0.002 2.252 2.252 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.211 2.211 dbcsr_dot 1205 11.9 2.125 2.125 2.134 2.134 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.114 2.114 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 2.063 2.063 calculate_dm_sparse 119 9.5 0.001 0.001 1.926 1.926 dbcsr_merge_all 4530 15.0 0.652 0.652 1.895 1.895 ------------------------------------------------------------------------------- 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 0.010 0.015 46.700 46.700 qs_mol_dyn_low 1 2.0 0.004 0.005 46.542 46.546 qs_forces 11 3.9 0.002 0.002 46.481 46.481 qs_energies 11 4.9 0.001 0.001 43.744 43.745 scf_env_do_scf 11 5.9 0.001 0.001 40.200 40.201 scf_env_do_scf_inner_loop 108 6.5 0.003 0.022 36.818 36.818 velocity_verlet 10 3.0 0.001 0.003 27.016 27.035 rebuild_ks_matrix 119 8.3 0.001 0.001 15.999 16.017 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.024 15.999 16.016 dbcsr_multiply_generic 2286 12.5 0.086 0.088 15.050 15.158 qs_ks_update_qs_env 119 7.6 0.002 0.002 14.295 14.312 qs_scf_new_mos 108 7.5 0.001 0.001 12.720 12.750 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.719 12.749 qs_rho_update_rho_low 119 7.7 0.001 0.001 12.446 12.452 calculate_rho_elec 119 8.7 0.031 0.032 12.445 12.452 ot_scf_mini 108 9.5 0.002 0.002 11.945 11.964 sum_up_and_integrate 119 10.3 0.005 0.006 11.456 11.482 integrate_v_rspace 119 11.3 0.005 0.005 11.428 11.455 multiply_cannon 2286 13.5 0.144 0.149 10.901 11.127 multiply_cannon_loop 2286 14.5 0.094 0.096 10.267 10.449 grid_collocate_task_list 119 9.7 8.409 8.696 8.409 8.696 mp_waitall_1 158411 16.6 7.947 8.306 7.947 8.306 grid_integrate_task_list 119 12.3 7.433 7.627 7.433 7.627 ot_mini 108 10.5 0.001 0.001 7.191 7.212 multiply_cannon_metrocomm3 18288 15.5 0.039 0.043 5.943 6.194 multiply_cannon_multrec 18288 15.5 3.978 4.070 3.989 4.080 density_rs2pw 119 9.7 0.006 0.007 3.660 4.006 qs_ot_get_derivative 108 11.5 0.001 0.001 3.782 3.892 init_scf_loop 11 6.9 0.000 0.000 3.364 3.364 potential_pw2rs 119 12.3 0.007 0.008 3.330 3.349 ot_diis_step 108 11.5 0.004 0.005 3.289 3.290 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.233 3.271 apply_single 119 13.6 0.000 0.001 3.233 3.271 fft_wrap_pw1pw2 1201 11.6 0.019 0.021 3.124 3.196 make_m2s 4572 13.5 0.044 0.047 2.739 2.838 fft_wrap_pw1pw2_140 487 12.2 0.146 0.160 2.514 2.549 init_scf_run 11 5.9 0.000 0.000 2.530 2.532 transfer_rs2pw 487 10.6 0.007 0.008 2.185 2.532 scf_env_initial_rho_setup 11 6.9 0.000 0.005 2.529 2.531 make_images 4572 14.5 0.111 0.113 2.411 2.511 fft3d_ps 1201 13.6 1.020 1.114 2.337 2.494 transfer_pw2rs 487 13.2 0.006 0.006 2.451 2.455 wfi_extrapolate 11 7.9 0.001 0.001 2.261 2.261 mp_waitany 9880 13.7 1.809 2.153 1.809 2.153 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.862 1.868 qs_ot_get_p 119 10.4 0.001 0.001 1.724 1.756 prepare_preconditioner 11 7.9 0.000 0.000 1.564 1.577 make_preconditioner 11 8.9 0.000 0.000 1.564 1.577 transfer_rs2pw_140 130 11.5 0.169 0.181 1.204 1.553 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.455 1.471 make_images_data 4572 15.5 0.035 0.039 1.265 1.469 transfer_pw2rs_140 130 13.9 0.332 0.375 1.361 1.380 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.299 1.328 mp_alltoall_z22v 1201 15.6 1.107 1.317 1.107 1.317 hybrid_alltoall_any 4725 16.4 0.057 0.156 1.102 1.251 mp_alltoall_d11v 2130 13.8 0.922 1.122 0.922 1.122 mp_sum_l 10898 13.6 0.915 1.010 0.915 1.010 qs_ot_get_derivative_taylor 59 13.0 0.001 0.002 0.971 0.987 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.975 0.978 mp_sum_d 4143 11.9 0.790 0.963 0.790 0.963 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64", label="H2O-64", y=92.45, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64", label="H2O-64", y=46.7, 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=50.92, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=14.49, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.052, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.282, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.855, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.851, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=17.067000000000004, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.409, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.433, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.057, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.978, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.947, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.809, 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 0.039 0.039 112.179 112.179 qs_mol_dyn_low 1 2.0 0.004 0.004 111.478 111.478 qs_forces 11 3.9 0.002 0.002 111.436 111.436 qs_energies 11 4.9 0.001 0.001 103.639 103.639 scf_env_do_scf 11 5.9 0.001 0.001 90.205 90.205 scf_env_do_scf_inner_loop 96 6.5 0.013 0.013 74.457 74.457 velocity_verlet 10 3.0 0.002 0.002 71.275 71.275 rebuild_ks_matrix 107 8.3 0.001 0.001 33.499 33.499 qs_ks_build_kohn_sham_matrix 107 9.3 0.016 0.016 33.499 33.499 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.291 30.291 qs_rho_update_rho_low 107 7.7 0.001 0.001 29.562 29.562 calculate_rho_elec 107 8.7 0.864 0.864 29.561 29.561 grid_collocate_task_list 107 9.7 25.235 25.235 25.235 25.235 sum_up_and_integrate 107 10.3 0.003 0.003 25.131 25.131 integrate_v_rspace 107 11.3 0.095 0.095 25.063 25.063 dbcsr_multiply_generic 1966 12.4 0.158 0.158 24.598 24.598 grid_integrate_task_list 107 12.3 22.818 22.818 22.818 22.818 qs_scf_new_mos 96 7.5 0.001 0.001 21.468 21.468 qs_scf_loop_do_ot 96 8.5 0.001 0.001 21.467 21.467 ot_scf_mini 96 9.5 0.002 0.002 20.028 20.028 make_m2s 3932 13.4 0.043 0.043 15.873 15.873 init_scf_loop 11 6.9 0.000 0.000 15.621 15.621 ot_mini 96 10.5 0.001 0.001 12.677 12.677 make_images 3932 14.4 1.718 1.718 11.411 11.411 prepare_preconditioner 11 7.9 0.000 0.000 10.958 10.958 make_preconditioner 11 8.9 0.000 0.000 10.958 10.958 make_full_inverse_cholesky 11 9.9 0.033 0.033 9.472 9.472 hybrid_alltoall_any 4079 16.3 7.718 7.718 8.139 8.139 make_images_data 3932 15.4 0.035 0.035 7.837 7.837 ot_diis_step 96 11.5 0.004 0.004 6.575 6.575 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.531 6.531 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.283 6.283 apply_single 107 13.6 0.000 0.000 6.282 6.282 fft_wrap_pw1pw2 1081 11.6 0.011 0.011 6.271 6.271 init_scf_run 11 5.9 0.000 0.000 6.225 6.225 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.222 6.222 qs_ot_get_derivative 96 11.5 0.001 0.001 6.089 6.089 wfi_extrapolate 11 7.9 0.001 0.001 5.543 5.543 fft_wrap_pw1pw2_140 439 12.2 1.028 1.028 5.353 5.353 multiply_cannon 1966 13.4 0.276 0.276 4.976 4.976 dbcsr_make_dense_low 4961 15.5 0.029 0.029 4.811 4.811 make_dense_data 4961 16.5 4.170 4.170 4.770 4.770 multiply_cannon_loop 1966 14.4 0.068 0.068 4.467 4.467 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.459 4.459 multiply_cannon_multrec 1966 15.4 4.336 4.336 4.398 4.398 dbcsr_complete_redistribute 317 12.2 1.781 1.781 4.210 4.210 dbcsr_make_images_dense 3386 14.7 0.015 0.015 4.085 4.085 copy_dbcsr_to_fm 147 11.2 0.003 0.003 3.808 3.808 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.803 3.803 dbcsr_copy 1855 11.9 0.203 0.203 3.548 3.548 density_rs2pw 107 9.7 0.004 0.004 3.462 3.462 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.334 3.334 dbcsr_copy_into_existing 22 7.9 3.332 3.332 3.333 3.333 qs_create_task_list 11 7.9 0.000 0.000 3.326 3.326 generate_qs_task_list 11 8.9 2.257 2.257 3.326 3.326 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.053 3.053 cp_fm_cholesky_invert 11 10.9 2.793 2.793 2.793 2.793 qs_ot_get_p 107 10.4 0.001 0.001 2.642 2.642 fft3d_s 1082 13.6 2.595 2.595 2.600 2.600 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.505 2.505 dbcsr_data_release 237968 15.9 2.440 2.440 2.440 2.440 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.385 2.385 dbcsr_finalize 4319 13.7 0.174 0.174 2.335 2.335 ------------------------------------------------------------------------------- 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 0.008 0.011 69.707 69.707 qs_mol_dyn_low 1 2.0 0.003 0.004 69.576 69.580 qs_forces 11 3.9 0.002 0.002 69.536 69.537 qs_energies 11 4.9 0.001 0.001 65.019 65.020 scf_env_do_scf 11 5.9 0.001 0.003 60.095 60.096 scf_env_do_scf_inner_loop 96 6.5 0.003 0.020 55.032 55.032 velocity_verlet 10 3.0 0.001 0.003 41.911 41.912 rebuild_ks_matrix 107 8.3 0.000 0.001 30.004 30.027 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.022 30.003 30.027 qs_ks_update_qs_env 107 7.6 0.001 0.002 26.449 26.476 sum_up_and_integrate 107 10.3 0.005 0.005 25.795 25.827 integrate_v_rspace 107 11.3 0.004 0.005 25.769 25.805 qs_rho_update_rho_low 107 7.7 0.001 0.001 23.794 23.799 calculate_rho_elec 107 8.7 0.028 0.029 23.793 23.798 grid_integrate_task_list 107 12.3 21.321 21.905 21.321 21.905 grid_collocate_task_list 107 9.7 19.561 19.980 19.561 19.980 dbcsr_multiply_generic 1966 12.4 0.076 0.079 12.841 12.936 qs_scf_new_mos 96 7.5 0.001 0.001 10.330 10.360 qs_scf_loop_do_ot 96 8.5 0.001 0.001 10.330 10.359 multiply_cannon 1966 13.4 0.126 0.130 9.372 9.807 ot_scf_mini 96 9.5 0.002 0.002 9.662 9.688 multiply_cannon_loop 1966 14.4 0.082 0.085 8.832 8.967 mp_waitall_1 136719 16.5 6.982 7.308 6.982 7.308 ot_mini 96 10.5 0.001 0.001 5.752 5.784 multiply_cannon_metrocomm3 15728 15.4 0.034 0.035 5.136 5.378 init_scf_loop 11 6.9 0.000 0.000 5.045 5.045 density_rs2pw 107 9.7 0.005 0.006 3.881 4.512 init_scf_run 11 5.9 0.000 0.000 3.908 3.911 scf_env_initial_rho_setup 11 6.9 0.000 0.004 3.908 3.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.712 3.716 multiply_cannon_multrec 15728 15.4 3.397 3.580 3.406 3.589 wfi_extrapolate 11 7.9 0.001 0.001 3.557 3.557 potential_pw2rs 107 12.3 0.007 0.007 3.206 3.255 transfer_rs2pw 439 10.6 0.006 0.007 2.542 3.174 fft_wrap_pw1pw2 1081 11.6 0.017 0.019 3.001 3.069 qs_ot_get_derivative 96 11.5 0.001 0.001 2.941 2.966 mp_waitany 8968 13.7 2.217 2.888 2.217 2.888 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.801 2.838 apply_single 107 13.6 0.000 0.000 2.801 2.838 ot_diis_step 96 11.5 0.004 0.004 2.789 2.789 make_m2s 3932 13.4 0.039 0.041 2.417 2.498 fft_wrap_pw1pw2_140 439 12.2 0.129 0.159 2.414 2.474 fft3d_ps 1081 13.6 0.928 1.026 2.293 2.439 transfer_pw2rs 439 13.2 0.005 0.006 2.347 2.406 transfer_rs2pw_140 118 11.5 0.143 0.153 1.603 2.243 make_images 3932 14.4 0.098 0.100 2.131 2.213 mp_alltoall_d11v 1998 13.7 1.475 1.990 1.475 1.990 rs_gather_matrices 107 12.3 0.070 0.076 1.201 1.713 prepare_preconditioner 11 7.9 0.000 0.000 1.667 1.680 make_preconditioner 11 8.9 0.000 0.000 1.667 1.680 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.542 1.562 qs_ot_get_p 107 10.4 0.001 0.001 1.359 1.399 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64_nonortho", label="H2O-64_nonortho", y=112.179, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64_nonortho", label="H2O-64_nonortho", y=69.707, 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=47.902, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=25.235, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.818, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.718, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.336, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.17, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", 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=16.228999999999992, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.561, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.321, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.397, 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="mp_waitall_1", label="mp_waitall_1", y=6.982, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.217, 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 0.048 0.048 180.099 180.099 qs_mol_dyn_low 1 2.0 0.004 0.004 179.159 179.159 qs_forces 11 3.9 0.002 0.002 179.114 179.114 qs_energies 11 4.9 0.001 0.001 163.824 163.824 scf_env_do_scf 11 5.9 0.004 0.004 147.749 147.749 velocity_verlet 10 3.0 0.002 0.002 147.231 147.231 scf_env_do_scf_inner_loop 106 6.8 0.016 0.016 128.670 128.670 rebuild_ks_matrix 117 8.5 0.001 0.001 78.330 78.330 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 78.329 78.329 qs_ks_update_qs_env 120 7.8 0.002 0.002 70.094 70.094 qs_rho_update_rho_low 117 7.9 0.001 0.001 55.448 55.448 calculate_rho_elec 117 8.9 1.576 1.576 55.448 55.448 grid_collocate_task_list 117 9.9 45.745 45.745 45.745 45.745 fft_wrap_pw1pw2 2000 12.9 0.049 0.049 37.192 37.192 sum_up_and_integrate 117 10.5 0.005 0.005 35.340 35.340 integrate_v_rspace 117 11.5 0.099 0.099 35.154 35.154 fft_wrap_pw1pw2_200 1298 14.3 4.160 4.160 35.060 35.060 qs_vxc_create 117 10.5 0.003 0.003 33.239 33.239 xc_vxc_pw_create 117 11.5 1.789 1.789 33.236 33.236 grid_integrate_task_list 117 12.5 30.125 30.125 30.125 30.125 xc_pw_derive 702 13.5 0.009 0.009 22.040 22.040 dbcsr_multiply_generic 2035 12.5 0.232 0.232 19.326 19.326 init_scf_loop 14 6.8 0.001 0.001 18.985 18.985 fft3d_s 2001 14.9 18.397 18.397 18.408 18.408 qs_scf_new_mos 106 7.8 0.001 0.001 17.851 17.851 qs_scf_loop_do_ot 106 8.8 0.001 0.001 17.850 17.850 ot_scf_mini 106 9.8 0.003 0.003 16.280 16.280 xc_pw_divergence 117 12.5 0.004 0.004 15.661 15.661 xc_rho_set_and_dset_create 117 12.5 1.501 1.501 15.569 15.569 ot_mini 106 10.8 0.001 0.001 10.467 10.467 make_m2s 4070 13.5 0.066 0.066 10.338 10.338 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 9.235 9.235 prepare_preconditioner 14 7.8 0.000 0.000 8.962 8.962 make_preconditioner 14 8.8 0.000 0.000 8.962 8.962 density_rs2pw 117 9.9 0.008 0.008 8.126 8.126 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.050 8.050 pw_scatter_s 1053 15.2 8.000 8.000 8.000 8.000 init_scf_run 11 5.9 0.000 0.000 7.462 7.462 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.460 7.460 make_images 4070 14.5 1.637 1.637 7.129 7.129 wfi_extrapolate 11 7.9 0.001 0.001 6.705 6.705 qs_ot_get_derivative 106 11.8 0.002 0.002 6.520 6.520 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.052 6.052 dbcsr_copy 4760 12.9 0.376 0.376 5.214 5.214 multiply_cannon 2035 13.5 0.395 0.395 5.031 5.031 make_full_inverse_cholesky 14 9.8 0.001 0.001 4.935 4.935 potential_pw2rs 117 12.5 0.099 0.099 4.930 4.930 dbcsr_copy_into_existing 22 7.9 4.806 4.806 4.807 4.807 make_images_data 4070 15.5 0.046 0.046 4.566 4.566 hybrid_alltoall_any 4213 16.4 4.403 4.403 4.562 4.562 multiply_cannon_loop 2035 14.5 0.107 0.107 4.335 4.335 pw_poisson_solve 117 10.5 0.004 0.004 4.246 4.246 multiply_cannon_multrec 2035 15.5 4.162 4.162 4.227 4.227 pw_gather_s 947 14.5 4.185 4.185 4.185 4.185 ot_diis_step 106 11.8 0.005 0.005 3.929 3.929 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.910 3.910 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 3.709 3.709 xc_functional_eval 117 13.5 0.002 0.002 3.556 3.556 pbe_lda_eval 117 14.5 3.554 3.554 3.554 3.554 make_full_single_inverse 14 9.8 0.003 0.003 3.512 3.512 dbcsr_make_dense_low 4890 15.6 0.039 0.039 3.480 3.480 make_dense_data 4890 16.6 2.494 2.494 3.424 3.424 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 3.241 3.241 qs_create_task_list 11 7.9 0.000 0.000 3.139 3.139 generate_qs_task_list 11 8.9 2.072 2.072 3.139 3.139 pw_derive 1053 13.8 2.676 2.676 2.676 2.676 dbcsr_make_images_dense 3364 14.9 0.022 0.022 2.630 2.630 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.630 2.630 apply_single 120 13.8 0.001 0.001 2.630 2.630 dbcsr_complete_redistribute 323 11.8 1.267 1.267 2.511 2.511 dbcsr_finalize 4628 13.9 0.379 0.379 2.448 2.448 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.428 2.428 pw_integral_ab_c1d_c1d_gs 117 11.5 2.371 2.371 2.371 2.371 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.369 2.369 gev_build_subspace 23 11.5 0.012 0.012 2.210 2.210 pw_copy 1755 13.0 2.128 2.128 2.128 2.128 qs_ot_get_p 120 10.5 0.002 0.002 1.988 1.988 cp_fm_cholesky_invert 14 10.8 1.938 1.938 1.938 1.938 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.893 1.893 dbcsr_sym_matrix_vector_mult_l 1269 13.5 1.852 1.852 1.872 1.872 calculate_dm_sparse 117 9.7 0.001 0.001 1.803 1.803 dbcsr_merge_all 4098 15.1 1.073 1.073 1.777 1.777 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.744 1.744 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.645 1.645 dbcsr_dot 1125 12.2 1.564 1.564 1.574 1.574 cp_fm_cholesky_decompose 28 10.5 1.523 1.523 1.523 1.523 fft_wrap_pw1pw2_70 234 13.2 0.114 0.114 1.472 1.472 pw_poisson_set 118 11.5 0.005 0.005 1.442 1.442 build_core_ppl_forces 11 5.9 1.425 1.425 1.425 1.425 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.400 1.400 dbcsr_add_d 1795 13.1 0.003 0.003 1.268 1.268 dbcsr_add_anytype 1795 14.1 0.278 0.278 1.265 1.265 build_kinetic_matrix_low 22 6.9 1.061 1.061 1.194 1.194 build_overlap_matrix_low 22 6.9 1.053 1.053 1.188 1.188 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.184 1.184 pw_copy_from_array 1053 15.2 1.157 1.157 1.157 1.157 pw_axpy 1170 12.0 1.105 1.105 1.105 1.105 pw_copy_to_array 947 14.5 1.088 1.088 1.088 1.088 dbcsr_iterator_start 35257 15.3 1.027 1.027 1.072 1.072 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.997 0.997 calculate_ptrace_kp 234 9.5 0.001 0.001 0.996 0.996 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.934 0.934 dbcsr_make_undense 1526 14.1 0.679 0.679 0.929 0.929 dbcsr_make_dense 1526 14.1 0.007 0.007 0.910 0.910 qs_init_subsys 1 2.0 0.001 0.001 0.875 0.875 qs_env_setup 1 3.0 0.000 0.000 0.862 0.862 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.862 0.862 pw_env_rebuild 1 5.0 0.000 0.000 0.862 0.862 pw_grid_setup 4 6.0 0.000 0.000 0.861 0.861 pw_grid_setup_internal 4 7.0 0.013 0.013 0.860 0.860 dbcsr_sort_indices 6887 16.5 0.771 0.771 0.771 0.771 pw_grid_sort 4 8.0 0.557 0.557 0.729 0.729 dbcsr_iterator_stop 35257 15.3 0.681 0.681 0.692 0.692 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.667 0.667 grid_create_task_list 11 9.9 0.665 0.665 0.665 0.665 calculate_rho_core 11 7.9 0.279 0.279 0.664 0.664 make_basis_sm 14 9.3 0.001 0.001 0.635 0.635 dbcsr_special_finalize 4070 15.5 0.015 0.015 0.634 0.634 quick_finalize 4380 16.4 0.058 0.058 0.632 0.632 qs_ot_p2m_diag 19 11.0 0.054 0.054 0.618 0.618 build_core_ppl 11 7.9 0.537 0.537 0.537 0.537 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.334 0.334 0.525 0.525 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.515 0.515 transfer_fm_to_dbcsr 14 9.8 0.002 0.002 0.515 0.515 reorthogonalize_vectors 10 9.0 0.000 0.000 0.491 0.491 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.483 0.483 transfer_rs2pw 479 10.8 0.008 0.008 0.464 0.464 compute_matrix_w 11 5.9 0.000 0.000 0.451 0.451 calculate_w_matrix_ot 11 6.9 0.009 0.009 0.451 0.451 transfer_pw2rs 479 13.4 0.004 0.004 0.450 0.450 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.446 0.446 cp_fm_diag_elpa_base 19 14.0 0.431 0.431 0.446 0.446 fft_wrap_pw1pw2_30 234 13.2 0.026 0.026 0.443 0.443 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.429 0.429 mp_alltoall_d11v 1899 13.8 0.423 0.423 0.423 0.423 pw_zero 585 13.0 0.408 0.408 0.408 0.408 distribute_tasks 11 9.9 0.402 0.402 0.402 0.402 dbcsr_make_index_list 4070 14.5 0.378 0.378 0.378 0.378 transfer_rs2pw_200 128 11.7 0.369 0.369 0.369 0.369 build_core_ppnl_forces 11 5.9 0.360 0.360 0.360 0.360 transfer_pw2rs_200 128 14.1 0.360 0.360 0.360 0.360 dbcsr_create_new 25633 14.8 0.309 0.309 0.352 0.352 dbcsr_make_untransposed_blocks 2481 13.4 0.260 0.260 0.351 0.351 dbcsr_data_copy_aa2 322 15.1 0.350 0.350 0.350 0.350 ot_scf_init 14 7.8 0.002 0.002 0.334 0.334 dbcsr_desymmetrize_deep 143 11.8 0.157 0.157 0.332 0.332 cp_fm_uplo_to_full 47 13.4 0.326 0.326 0.326 0.326 dbcsr_set 7009 14.0 0.006 0.006 0.305 0.305 dbcsr_reserve_blocks 1093 14.3 0.263 0.263 0.304 0.304 dbcsr_zero 7009 15.0 0.299 0.299 0.299 0.299 qs_ot_p2m_taylor 101 11.6 0.001 0.001 0.296 0.296 parallel_gemm_fm_cosma 96 8.9 0.276 0.276 0.276 0.276 tree_to_linear_d 323 14.8 0.266 0.266 0.266 0.266 dbcsr_work_destroy_all 8478 15.8 0.159 0.159 0.250 0.250 dbcsr_data_new 194712 15.4 0.230 0.230 0.230 0.230 build_neighbor_lists_sab_all 11 7.9 0.229 0.229 0.229 0.229 copy_fm_to_dbcsr_bc 180 11.8 0.078 0.078 0.213 0.213 dbcsr_add_wm_from_matrix 446 13.1 0.140 0.140 0.195 0.195 dbcsr_data_release 257151 16.0 0.193 0.193 0.193 0.193 calculate_first_density_matrix 1 7.0 0.000 0.000 0.190 0.190 arnoldi_normal_ev 134 12.4 0.003 0.003 0.187 0.187 ------------------------------------------------------------------------------- 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 0.015 0.020 102.731 102.731 qs_mol_dyn_low 1 2.0 0.003 0.004 102.566 102.570 qs_forces 11 3.9 0.002 0.002 102.529 102.529 qs_energies 11 4.9 0.001 0.001 94.716 94.717 scf_env_do_scf 11 5.9 0.001 0.006 88.954 88.955 velocity_verlet 10 3.0 0.001 0.003 81.143 81.144 scf_env_do_scf_inner_loop 106 6.8 0.003 0.020 80.200 80.200 rebuild_ks_matrix 117 8.5 0.000 0.000 54.291 54.312 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.027 54.290 54.311 qs_ks_update_qs_env 120 7.8 0.001 0.002 48.154 48.173 sum_up_and_integrate 117 10.5 0.008 0.009 35.649 35.680 integrate_v_rspace 117 11.5 0.005 0.006 35.570 35.612 qs_rho_update_rho_low 117 7.9 0.001 0.001 35.171 35.174 calculate_rho_elec 117 8.9 0.050 0.054 35.170 35.173 grid_collocate_task_list 117 9.9 27.100 28.307 27.100 28.307 grid_integrate_task_list 117 12.5 27.334 27.913 27.334 27.913 fft_wrap_pw1pw2 2000 12.9 0.044 0.051 15.448 16.071 fft_wrap_pw1pw2_200 1298 14.3 0.555 0.649 14.334 14.845 qs_vxc_create 117 10.5 0.004 0.004 13.939 14.154 xc_vxc_pw_create 117 11.5 0.117 0.141 13.936 14.150 fft3d_ps 2000 14.9 4.928 5.565 11.918 13.010 xc_pw_derive 702 13.5 0.011 0.012 9.242 9.978 dbcsr_multiply_generic 2035 12.5 0.069 0.071 8.965 9.014 init_scf_loop 14 6.8 0.000 0.000 8.735 8.736 mp_alltoall_z22v 2000 16.9 5.977 8.531 5.977 8.531 density_rs2pw 117 9.9 0.007 0.007 7.666 8.421 xc_rho_set_and_dset_create 117 12.5 0.129 0.158 7.457 7.681 qs_scf_new_mos 106 7.8 0.001 0.001 6.720 6.736 qs_scf_loop_do_ot 106 8.8 0.001 0.001 6.719 6.735 multiply_cannon 2035 13.5 0.118 0.124 6.415 6.691 xc_pw_divergence 117 12.5 0.004 0.005 6.095 6.558 potential_pw2rs 117 12.5 0.009 0.009 6.348 6.391 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.239 6.241 ot_scf_mini 106 9.8 0.002 0.002 6.219 6.237 multiply_cannon_loop 2035 14.5 0.066 0.068 6.032 6.115 transfer_rs2pw 479 10.8 0.007 0.008 4.866 5.692 mp_waitany 9728 13.9 4.750 5.560 4.750 5.560 mp_waitall_1 142145 16.6 5.370 5.540 5.370 5.540 yz_to_x 830 15.8 0.355 0.446 3.267 4.739 transfer_pw2rs 479 13.4 0.006 0.007 4.695 4.723 x_to_yz 936 16.2 0.582 0.693 3.632 4.428 init_scf_run 11 5.9 0.000 0.000 4.377 4.381 transfer_rs2pw_200 128 11.7 0.395 0.417 3.544 4.378 scf_env_initial_rho_setup 11 6.9 0.000 0.003 4.377 4.377 wfi_extrapolate 11 7.9 0.001 0.001 3.996 3.997 ot_mini 106 10.8 0.001 0.001 3.754 3.772 multiply_cannon_metrocomm3 16280 15.5 0.029 0.029 3.406 3.484 transfer_pw2rs_200 128 14.1 0.858 0.975 3.044 3.131 xc_functional_eval 117 13.5 0.002 0.003 2.567 2.779 pbe_lda_eval 117 14.5 2.564 2.777 2.564 2.777 mp_alltoall_d11v 2144 13.6 2.035 2.711 2.035 2.711 rs_gather_matrices 117 12.5 0.048 0.052 1.863 2.555 multiply_cannon_multrec 16280 15.5 2.386 2.435 2.393 2.443 qs_ot_get_derivative 106 11.8 0.001 0.001 2.270 2.288 prepare_preconditioner 14 7.8 0.000 0.000 1.981 1.986 make_preconditioner 14 8.8 0.000 0.000 1.981 1.986 make_m2s 4070 13.5 0.036 0.038 1.722 1.777 make_images 4070 14.5 0.103 0.105 1.468 1.525 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.454 1.521 pw_derive 1053 13.8 1.210 1.500 1.210 1.500 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 1.445 1.467 apply_single 120 13.8 0.000 0.000 1.445 1.467 ot_diis_step 106 11.8 0.003 0.003 1.465 1.465 pw_gather_p 947 14.5 1.131 1.388 1.131 1.388 pw_poisson_solve 117 10.5 0.003 0.003 1.236 1.367 transfer_pw2rs_70 117 14.5 0.349 0.369 1.252 1.364 pw_copy 1755 13.0 1.158 1.311 1.158 1.311 mp_sum_d 3833 11.6 0.902 1.266 0.902 1.266 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.231 1.231 pw_scatter_p 1053 15.2 1.031 1.096 1.031 1.096 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.059 1.084 make_full_single_inverse 14 9.8 0.001 0.001 1.025 1.029 fft_wrap_pw1pw2_70 234 13.2 0.019 0.049 0.867 1.019 transfer_rs2pw_70 117 11.9 0.274 0.287 0.978 0.999 mp_sendrecv_dv 10881 12.9 0.951 0.994 0.951 0.994 pw_poisson_set 118 11.5 0.004 0.005 0.792 0.924 make_full_inverse_cholesky 14 9.8 0.000 0.000 0.889 0.918 build_core_ppl_forces 11 5.9 0.793 0.875 0.793 0.875 make_images_data 4070 15.5 0.029 0.032 0.755 0.850 qs_ot_get_p 120 10.5 0.001 0.001 0.731 0.756 hybrid_alltoall_any 4213 16.4 0.036 0.074 0.657 0.739 cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.001 0.692 0.695 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.614 0.682 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.553 0.602 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.568 0.577 calculate_dm_sparse 117 9.7 0.000 0.000 0.565 0.571 mp_sum_l 9540 13.6 0.473 0.555 0.473 0.555 rs_grid_zero 139 14.6 0.483 0.539 0.483 0.539 cp_fm_cholesky_invert 14 10.8 0.519 0.529 0.519 0.529 pw_copy_to_array 947 14.5 0.405 0.526 0.405 0.526 qs_ot_get_orbitals 106 10.8 0.000 0.000 0.491 0.493 dbcsr_sym_matrix_vector_mult 1269 12.5 0.012 0.015 0.453 0.460 arnoldi_generalized_ev 14 10.8 0.000 0.000 0.455 0.456 pw_axpy 1170 12.0 0.410 0.444 0.410 0.444 pw_copy_from_array 1053 15.2 0.337 0.421 0.337 0.421 build_kinetic_matrix_low 22 6.9 0.373 0.414 0.377 0.418 gev_build_subspace 23 11.5 0.003 0.004 0.416 0.416 calculate_rho_core 11 7.9 0.015 0.019 0.363 0.408 build_overlap_matrix_low 22 6.9 0.374 0.393 0.378 0.397 make_images_sizes 4070 15.5 0.003 0.004 0.284 0.364 mp_alltoall_i44 4070 16.5 0.281 0.361 0.281 0.361 mp_allgather_i34 2035 14.5 0.167 0.355 0.167 0.355 transfer_pw2rs_30 117 14.5 0.088 0.092 0.327 0.341 build_core_ppl 11 7.9 0.305 0.330 0.305 0.330 dbcsr_complete_redistribute 323 11.8 0.061 0.066 0.297 0.322 make_basis_sm 14 9.3 0.000 0.001 0.292 0.297 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.289 0.294 dbcsr_dot 1125 12.2 0.086 0.094 0.254 0.291 transfer_rs2pw_30 117 11.9 0.066 0.070 0.274 0.284 parallel_gemm_fm_cosma 96 8.9 0.278 0.281 0.278 0.281 integrate_v_core_rspace 11 7.9 0.015 0.018 0.272 0.281 cp_fm_cholesky_decompose 28 10.5 0.267 0.275 0.267 0.275 dbcsr_sym_matrix_vector_mult_l 1269 13.5 0.228 0.262 0.230 0.264 copy_dbcsr_to_fm 143 10.8 0.003 0.003 0.243 0.263 pw_integral_ab_c1d_c1d_gs 117 11.5 0.107 0.121 0.216 0.261 pw_zero 585 13.0 0.208 0.257 0.208 0.257 make_images_pack 4070 15.5 0.218 0.244 0.225 0.251 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.224 0.224 calculate_ecore_overlap 22 5.9 0.000 0.000 0.137 0.218 reorthogonalize_vectors 10 9.0 0.000 0.000 0.212 0.216 ot_scf_init 14 7.8 0.001 0.001 0.206 0.207 qs_create_task_list 11 7.9 0.000 0.001 0.185 0.205 generate_qs_task_list 11 8.9 0.066 0.072 0.185 0.205 dbcsr_make_dense_low 6572 15.7 0.022 0.023 0.196 0.199 copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.167 0.195 mp_sum_dv 7068 14.3 0.148 0.191 0.148 0.191 dbcsr_make_images_dense 3364 14.9 0.018 0.019 0.185 0.189 rs_scatter_matrices 128 9.9 0.042 0.048 0.171 0.188 fft_wrap_pw1pw2_30 234 13.2 0.005 0.006 0.137 0.181 mp_alltoall_i22 633 13.6 0.148 0.181 0.148 0.181 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.181 0.181 make_dense_data 6572 16.7 0.128 0.131 0.164 0.167 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.163 0.164 cp_fm_diag_elpa_base 19 14.0 0.160 0.162 0.162 0.163 build_core_ppnl_forces 11 5.9 0.138 0.152 0.138 0.152 compute_matrix_w 11 5.9 0.000 0.000 0.137 0.139 calculate_w_matrix_ot 11 6.9 0.000 0.001 0.137 0.139 cp_dbcsr_plus_fm_fm_t 22 8.9 0.000 0.000 0.128 0.131 dbcsr_rep_row_to_rep_col_vec 1269 13.5 0.009 0.011 0.103 0.121 dbcsr_copy 4760 12.9 0.073 0.079 0.102 0.108 distribute_tasks 11 9.9 0.018 0.020 0.094 0.103 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64PBE", label="w64PBE", y=180.099, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64PBE", label="w64PBE", y=102.731, 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=73.026, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=45.745, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=30.125, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_s", label="fft3d_s", y=18.397, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=8.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=4.806, 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 PlotPoint: plot="w64PBE_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", 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=32.02199999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.1, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.334, 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="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.928, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=5.37, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.977, 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 0.202 0.202 529.566 529.566 qs_mol_dyn_low 1 2.0 0.004 0.004 525.362 525.362 qs_forces 11 3.9 0.002 0.002 525.319 525.319 qs_energies 11 4.9 0.001 0.001 484.746 484.746 scf_env_do_scf 11 5.9 0.002 0.002 456.499 456.499 velocity_verlet 10 3.0 0.002 0.002 443.034 443.034 scf_env_do_scf_inner_loop 106 6.8 0.015 0.015 413.672 413.672 rebuild_ks_matrix 117 8.5 0.001 0.001 308.694 308.694 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 308.694 308.694 qs_ks_update_qs_env 119 7.8 0.001 0.001 273.947 273.947 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 241.637 241.637 fft_wrap_pw1pw2_400 1649 13.9 62.846 62.846 233.212 233.212 qs_vxc_create 117 10.5 0.003 0.003 178.775 178.775 xc_vxc_pw_create 117 11.5 5.664 5.664 178.772 178.772 qs_rho_update_rho_low 117 7.9 0.002 0.002 173.106 173.106 calculate_rho_elec 234 8.9 9.113 9.113 173.104 173.104 xc_pw_derive 702 13.5 0.012 0.012 107.484 107.484 xc_rho_set_and_dset_create 117 12.5 7.375 7.375 99.031 99.031 sum_up_and_integrate 117 10.5 0.007 0.007 95.437 95.437 integrate_v_rspace 234 11.5 0.200 0.200 94.820 94.820 fft3d_s 3054 14.6 92.825 92.825 92.840 92.840 grid_collocate_task_list 234 9.9 90.517 90.517 90.517 90.517 density_rs2pw 234 9.9 0.017 0.017 73.475 73.475 xc_pw_divergence 117 12.5 0.006 0.006 73.252 73.252 pw_scatter_s 1521 15.1 58.025 58.025 58.025 58.025 grid_integrate_task_list 234 12.5 52.534 52.534 52.534 52.534 init_scf_loop 13 6.8 0.000 0.000 42.729 42.729 potential_pw2rs 234 12.5 0.481 0.481 42.085 42.085 xc_functional_eval 234 13.5 0.004 0.004 38.139 38.139 libxc_spin_unpolarized_eval 234 14.5 38.129 38.129 38.134 38.134 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 35.785 35.785 pw_gather_s 1532 14.1 18.507 18.507 18.507 18.507 dbcsr_multiply_generic 2100 12.6 0.212 0.212 18.363 18.363 init_scf_run 11 5.9 0.000 0.000 17.506 17.506 scf_env_initial_rho_setup 11 6.9 0.001 0.001 17.506 17.506 qs_scf_new_mos 106 7.8 0.001 0.001 16.572 16.572 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.571 16.571 wfi_extrapolate 11 7.9 0.001 0.001 15.646 15.646 ot_scf_mini 106 9.8 0.003 0.003 15.234 15.234 pw_poisson_solve 117 10.5 0.004 0.004 14.607 14.607 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.216 10.216 make_m2s 4200 13.6 0.054 0.054 10.040 10.040 ot_mini 106 10.8 0.001 0.001 9.955 9.955 pw_derive 1053 13.8 8.600 8.600 8.600 8.600 pw_integral_ab_c1d_c1d_gs 117 11.5 8.239 8.239 8.239 8.239 prepare_preconditioner 13 7.8 0.000 0.000 7.892 7.892 make_preconditioner 13 8.8 0.000 0.000 7.892 7.892 make_images 4200 14.6 1.649 1.649 6.898 6.898 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.814 6.814 pw_copy 2223 13.1 6.715 6.715 6.715 6.715 qs_ot_get_derivative 106 11.8 0.002 0.002 6.497 6.497 fft_wrap_pw1pw2_140 468 13.2 0.750 0.750 6.036 6.036 multiply_cannon 2100 13.6 0.432 0.432 4.853 4.853 pw_copy_from_array 1521 15.1 4.795 4.795 4.795 4.795 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.784 4.784 pw_poisson_set 118 11.5 0.006 0.006 4.651 4.651 hybrid_alltoall_any 4338 16.5 4.227 4.227 4.410 4.410 make_images_data 4200 15.6 0.041 0.041 4.374 4.374 pw_axpy 1638 11.7 4.281 4.281 4.281 4.281 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.232 4.232 multiply_cannon_loop 2100 14.6 0.101 0.101 4.116 4.116 dbcsr_copy 4666 12.8 0.268 0.268 4.054 4.054 multiply_cannon_multrec 2100 15.6 3.953 3.953 4.015 4.015 qs_create_task_list 11 7.9 0.000 0.000 3.889 3.889 generate_qs_task_list 11 8.9 1.392 1.392 3.889 3.889 qs_init_subsys 1 2.0 0.001 0.001 3.761 3.761 dbcsr_copy_into_existing 22 7.9 3.759 3.759 3.760 3.760 qs_env_setup 1 3.0 0.000 0.000 3.749 3.749 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 3.749 3.749 pw_env_rebuild 1 5.0 0.000 0.000 3.748 3.748 pw_grid_setup 4 6.0 0.000 0.000 3.747 3.747 pw_grid_setup_internal 4 7.0 0.036 0.036 3.747 3.747 pw_copy_to_array 1532 14.1 3.649 3.649 3.649 3.649 ot_diis_step 106 11.8 0.005 0.005 3.441 3.441 dbcsr_make_dense_low 5108 15.7 0.034 0.034 3.343 3.343 make_dense_data 5108 16.7 2.389 2.389 3.293 3.293 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 3.195 3.195 pw_grid_sort 4 8.0 2.521 2.521 3.136 3.136 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.062 3.062 make_full_single_inverse 13 9.8 0.002 0.002 3.036 3.036 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.607 2.607 apply_single 119 13.8 0.001 0.001 2.606 2.606 calculate_rho_core 11 7.9 0.698 0.698 2.603 2.603 dbcsr_make_images_dense 3508 14.9 0.018 0.018 2.578 2.578 dbcsr_complete_redistribute 312 11.8 1.337 1.337 2.411 2.411 transfer_rs2pw 947 10.9 0.015 0.015 2.337 2.337 transfer_pw2rs 947 13.5 0.009 0.009 2.285 2.285 grid_create_task_list 11 9.9 2.227 2.227 2.227 2.227 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.027 2.027 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 1.939 1.939 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.914 1.914 transfer_rs2pw_400 245 11.8 1.901 1.901 1.901 1.901 qs_ot_get_p 119 10.6 0.001 0.001 1.890 1.890 transfer_pw2rs_400 245 14.3 1.855 1.855 1.855 1.855 gev_build_subspace 22 11.5 0.011 0.011 1.794 1.794 dbcsr_finalize 4788 14.0 0.189 0.189 1.768 1.768 fft_wrap_pw1pw2_50 468 13.2 0.125 0.125 1.755 1.755 dbcsr_dot 1134 12.2 1.638 1.638 1.648 1.648 dbcsr_sym_matrix_vector_mult_l 1206 13.5 1.590 1.590 1.606 1.606 cp_fm_cholesky_invert 13 10.8 1.551 1.551 1.551 1.551 calculate_dm_sparse 117 9.7 0.001 0.001 1.550 1.550 pw_zero 702 12.6 1.471 1.471 1.471 1.471 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.436 1.436 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.385 1.385 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.345 1.345 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.303 1.303 dbcsr_merge_all 4261 15.2 0.641 0.641 1.285 1.285 build_core_ppl_forces 11 5.9 1.131 1.131 1.131 1.131 cp_fm_cholesky_decompose 26 10.6 1.115 1.115 1.115 1.115 evaluate_core_matrix_traces 117 8.5 0.001 0.001 1.036 1.036 calculate_ptrace_kp 234 9.5 0.001 0.001 1.035 1.035 build_kinetic_matrix_low 22 6.9 0.921 0.921 1.031 1.031 build_overlap_matrix_low 22 6.9 0.904 0.904 1.012 1.012 dbcsr_iterator_start 35386 15.4 0.894 0.894 0.934 0.934 dbcsr_make_undense 1600 14.2 0.667 0.667 0.862 0.862 pw_scale 585 11.9 0.841 0.841 0.841 0.841 dbcsr_make_dense 1600 14.2 0.006 0.006 0.819 0.819 dbcsr_add_d 1902 13.1 0.003 0.003 0.779 0.779 dbcsr_add_anytype 1902 14.1 0.229 0.229 0.777 0.777 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.763 0.763 dbcsr_sort_indices 6981 16.6 0.736 0.736 0.736 0.736 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.658 0.658 transfer_fm_to_dbcsr 13 9.8 0.015 0.015 0.624 0.624 sort_shells 4 9.0 0.616 0.616 0.616 0.616 quick_finalize 4507 16.5 0.052 0.052 0.603 0.603 dbcsr_special_finalize 4200 15.6 0.012 0.012 0.602 0.602 dbcsr_iterator_stop 35386 15.4 0.588 0.588 0.598 0.598 qs_ot_p2m_diag 19 11.0 0.055 0.055 0.595 0.595 pw_grid_assign 4 8.0 0.574 0.574 0.574 0.574 fft_wrap_pw1pw2_20 468 13.2 0.028 0.028 0.562 0.562 pw_multiply_with 117 11.5 0.544 0.544 0.544 0.544 ------------------------------------------------------------------------------- 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 0.052 0.060 313.301 313.302 qs_mol_dyn_low 1 2.0 0.003 0.004 312.662 312.667 qs_forces 11 3.9 0.003 0.003 312.622 312.622 qs_energies 11 4.9 0.001 0.001 286.709 286.715 scf_env_do_scf 11 5.9 0.001 0.006 274.130 274.131 scf_env_do_scf_inner_loop 106 6.8 0.004 0.024 249.689 249.689 velocity_verlet 10 3.0 0.001 0.003 245.204 245.205 rebuild_ks_matrix 117 8.5 0.001 0.001 203.473 203.498 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.029 203.473 203.497 qs_ks_update_qs_env 119 7.8 0.001 0.002 178.840 178.860 fft_wrap_pw1pw2 3053 12.6 0.080 0.088 92.467 97.178 sum_up_and_integrate 117 10.5 0.008 0.009 96.037 96.084 integrate_v_rspace 234 11.5 0.012 0.014 95.423 95.492 qs_rho_update_rho_low 117 7.9 0.001 0.002 92.445 92.459 calculate_rho_elec 234 8.9 0.391 0.412 92.444 92.458 qs_vxc_create 117 10.5 0.003 0.004 91.614 91.903 xc_vxc_pw_create 117 11.5 0.845 0.976 91.610 91.899 fft_wrap_pw1pw2_400 1649 13.9 3.148 3.450 86.955 91.170 fft3d_ps 3053 14.6 32.294 33.567 60.915 65.735 xc_rho_set_and_dset_create 117 12.5 1.047 1.196 59.339 61.363 grid_integrate_task_list 234 12.5 53.232 55.919 53.232 55.919 density_rs2pw 234 9.9 0.017 0.019 46.723 49.883 xc_pw_derive 702 13.5 0.017 0.019 44.242 49.243 grid_collocate_task_list 234 9.9 44.223 46.603 44.223 46.603 xc_functional_eval 234 13.5 0.004 0.005 36.221 38.093 libxc_spin_unpolarized_eval 234 14.5 36.211 38.083 36.217 38.090 potential_pw2rs 234 12.5 0.037 0.042 35.730 35.825 xc_pw_divergence 117 12.5 0.008 0.009 30.356 35.188 mp_alltoall_z22v 3053 16.6 20.353 28.700 20.353 28.700 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 24.769 24.774 init_scf_loop 13 6.8 0.000 0.001 24.421 24.422 mp_waitany 35424 14.1 20.096 23.463 20.096 23.463 transfer_rs2pw 947 10.9 0.020 0.021 19.060 22.417 yz_to_x 1532 15.1 4.112 4.439 15.276 21.608 transfer_pw2rs 947 13.5 0.018 0.020 20.391 20.448 transfer_rs2pw_400 245 11.8 3.758 3.882 13.284 16.694 x_to_yz 1521 16.1 4.087 4.384 13.277 14.218 transfer_pw2rs_400 245 14.3 5.677 5.942 12.951 13.214 pw_gather_p 1532 14.1 11.312 11.811 11.312 11.811 pw_scatter_p 1521 15.1 11.336 11.562 11.336 11.562 dbcsr_multiply_generic 2100 12.6 0.095 0.100 11.148 11.194 init_scf_run 11 5.9 0.000 0.000 10.323 10.327 scf_env_initial_rho_setup 11 6.9 0.000 0.003 10.323 10.323 mp_alltoall_d11v 2347 13.5 6.679 10.007 6.679 10.007 rs_gather_matrices 234 12.5 0.163 0.177 6.400 9.719 wfi_extrapolate 11 7.9 0.001 0.001 9.398 9.399 qs_scf_new_mos 106 7.8 0.001 0.001 8.890 8.908 qs_scf_loop_do_ot 106 8.8 0.001 0.001 8.889 8.907 ot_scf_mini 106 9.8 0.002 0.002 8.265 8.291 pw_derive 1053 13.8 7.436 7.850 7.436 7.850 multiply_cannon 2100 13.6 0.146 0.153 7.207 7.373 mp_waitall_1 152250 16.6 6.491 6.730 6.491 6.730 pw_poisson_solve 117 10.5 0.005 0.010 6.455 6.663 multiply_cannon_loop 2100 14.6 0.086 0.091 6.498 6.606 pw_copy 2223 13.1 5.145 5.588 5.145 5.588 transfer_pw2rs_140 234 14.5 1.492 1.584 5.238 5.520 ot_mini 106 10.8 0.001 0.001 5.155 5.184 fft_wrap_pw1pw2_140 468 13.2 0.078 0.082 4.297 4.908 pw_poisson_set 118 11.5 0.010 0.014 4.086 4.293 transfer_rs2pw_140 234 11.9 1.556 1.645 4.046 4.134 multiply_cannon_metrocomm3 16800 15.6 0.035 0.038 3.538 3.660 pw_axpy 1638 11.7 3.299 3.482 3.299 3.482 pw_copy_to_array 1532 14.1 3.176 3.440 3.176 3.440 qs_ot_get_derivative 106 11.8 0.001 0.001 3.177 3.204 mp_sum_d 3895 11.5 1.953 2.672 1.953 2.672 multiply_cannon_multrec 16800 15.6 2.569 2.618 2.580 2.629 rs_grid_zero 490 15.3 2.472 2.526 2.472 2.526 make_m2s 4200 13.6 0.046 0.048 2.399 2.478 pw_copy_from_array 1521 15.1 2.397 2.459 2.397 2.459 prepare_preconditioner 13 7.8 0.000 0.000 2.386 2.391 make_preconditioner 13 8.8 0.000 0.001 2.385 2.390 make_images 4200 14.6 0.118 0.122 2.102 2.176 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.051 2.054 ot_diis_step 106 11.8 0.004 0.004 1.932 1.932 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.832 1.846 apply_single 119 13.8 0.000 0.001 1.832 1.846 transfer_pw2rs_50 234 14.5 0.370 0.387 1.695 1.796 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.511 1.564 qs_ot_get_derivative_taylor 89 12.9 0.002 0.003 1.448 1.462 mp_sendrecv_dv 14508 12.9 1.327 1.348 1.327 1.348 make_full_single_inverse 13 9.8 0.001 0.001 1.314 1.319 transfer_rs2pw_50 234 11.9 0.292 0.313 1.290 1.316 calculate_rho_core 11 7.9 0.043 0.051 1.266 1.301 mp_sum_l 9876 13.7 1.077 1.187 1.077 1.187 qs_ot_get_p 119 10.6 0.001 0.001 1.147 1.184 pw_zero 702 12.6 1.023 1.139 1.023 1.139 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.030 1.093 pw_integral_ab_c1d_c1d_gs 117 11.5 0.714 0.758 0.949 1.062 make_full_inverse_cholesky 13 9.8 0.000 0.001 0.989 1.013 fft_wrap_pw1pw2_50 468 13.2 0.019 0.020 0.885 0.954 make_images_data 4200 15.6 0.033 0.037 0.835 0.950 pw_scale 585 11.9 0.801 0.910 0.801 0.910 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 0.882 0.886 make_images_sizes 4200 15.6 0.004 0.005 0.682 0.792 mp_alltoall_i44 4200 16.6 0.678 0.788 0.678 0.788 hybrid_alltoall_any 4338 16.5 0.046 0.098 0.702 0.780 calculate_dm_sparse 117 9.7 0.001 0.001 0.707 0.725 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.670 0.689 arnoldi_generalized_ev 13 10.8 0.000 0.000 0.683 0.686 dbcsr_sym_matrix_vector_mult 1206 12.5 0.014 0.017 0.654 0.660 cp_fm_cholesky_invert 13 10.8 0.614 0.628 0.614 0.628 mp_allgather_i34 2100 14.6 0.400 0.612 0.400 0.612 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.600 0.607 gev_build_subspace 22 11.5 0.004 0.005 0.604 0.605 integrate_v_core_rspace 11 7.9 0.027 0.034 0.568 0.600 parallel_gemm_fm_cosma 95 8.9 0.587 0.592 0.587 0.592 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.570 0.585 build_core_ppl_forces 11 5.9 0.491 0.564 0.491 0.564 pw_multiply_with 117 11.5 0.533 0.559 0.533 0.559 transfer_pw2rs_20 234 14.5 0.115 0.119 0.489 0.523 rs_scatter_matrices 256 9.9 0.136 0.145 0.483 0.517 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.461 0.498 dbcsr_dot 1134 12.2 0.137 0.143 0.420 0.437 transfer_rs2pw_20 234 11.9 0.092 0.096 0.421 0.436 mp_sum_dv 6758 14.3 0.360 0.422 0.360 0.422 dbcsr_complete_redistribute 312 11.8 0.072 0.080 0.377 0.412 create_qs_kind_set 1 2.0 0.000 0.000 0.356 0.360 read_qs_kind 2 3.0 0.040 0.071 0.356 0.360 make_images_pack 4200 15.6 0.338 0.348 0.346 0.356 copy_dbcsr_to_fm 138 10.8 0.003 0.003 0.325 0.343 make_basis_sm 13 9.4 0.001 0.001 0.335 0.341 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.336 0.337 mp_alltoall_i22 619 13.6 0.303 0.335 0.303 0.335 parser_read_line 8154 4.0 0.003 0.004 0.329 0.332 parser_read_line_low 11 5.2 0.008 0.024 0.326 0.329 broadcast_input_information 11 6.2 0.019 0.059 0.318 0.322 build_overlap_matrix_low 22 6.9 0.287 0.313 0.294 0.320 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64SCAN", label="w64SCAN", y=529.566, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64SCAN", label="w64SCAN", y=313.301, 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=134.69000000000005, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft3d_s", label="fft3d_s", y=92.825, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=90.517, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft_wrap_pw1pw2_400", label="fft_wrap_pw1pw2_400", y=62.846, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=58.025, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=52.534, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=38.129, 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=123.84, 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="grid_collocate_task_list", label="grid_collocate_task_list", y=44.223, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft_wrap_pw1pw2_400", label="fft_wrap_pw1pw2_400", y=3.148, 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=53.232, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=36.211, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.353, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=32.294, 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 0.231 0.231 100.353 100.353 qs_energies 1 2.0 0.000 0.000 99.492 99.492 scf_env_do_scf 1 3.0 0.000 0.000 98.185 98.185 qs_ks_update_qs_env 8 5.0 0.000 0.000 92.114 92.114 rebuild_ks_matrix 7 6.0 0.000 0.000 92.032 92.032 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 92.031 92.031 hfx_ks_matrix 7 8.0 0.000 0.000 82.172 82.172 integrate_four_center 7 9.0 0.790 0.790 82.006 82.006 integrate_four_center_main 7 10.0 0.530 0.530 75.064 75.064 integrate_four_center_bin 447 11.0 74.534 74.534 74.534 74.534 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 51.686 51.686 init_scf_loop 1 4.0 0.000 0.000 46.456 46.456 integrate_four_center_load 7 10.0 0.001 0.001 5.831 5.831 hfx_load_balance 1 11.0 0.001 0.001 5.830 5.830 qs_vxc_create 14 8.0 0.000 0.000 3.752 3.752 xc_vxc_pw_create 14 9.0 0.118 0.118 3.751 3.751 hfx_load_balance_bin 1 12.0 2.955 2.955 2.955 2.955 fft_wrap_pw1pw2 237 10.7 0.004 0.004 2.864 2.864 hfx_load_balance_count 1 12.0 2.859 2.859 2.859 2.859 calculate_rho_elec 15 7.4 0.119 0.119 2.736 2.736 fft_wrap_pw1pw2_140 150 12.1 0.919 0.919 2.734 2.734 prepare_preconditioner 1 5.0 0.000 0.000 2.461 2.461 make_preconditioner 1 6.0 0.000 0.000 2.461 2.461 xc_rho_set_and_dset_create 14 10.0 0.133 0.133 2.435 2.435 dbcsr_multiply_generic 165 10.0 0.031 0.031 2.423 2.423 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 2.177 2.177 qs_scf_new_mos 7 5.0 0.000 0.000 2.108 2.108 qs_scf_loop_do_ot 7 6.0 0.000 0.000 2.108 2.108 ------------------------------------------------------------------------------- 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 0.230 0.250 95.905 95.906 qs_energies 1 2.0 0.000 0.000 95.344 95.346 scf_env_do_scf 1 3.0 0.000 0.000 94.801 94.802 qs_ks_update_qs_env 8 5.0 0.000 0.000 92.401 92.402 rebuild_ks_matrix 7 6.0 0.000 0.000 92.390 92.390 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.003 92.390 92.390 hfx_ks_matrix 7 8.0 0.000 0.001 86.643 86.644 integrate_four_center 7 9.0 0.050 0.265 86.633 86.634 integrate_four_center_main 7 10.0 0.005 0.007 77.651 79.578 integrate_four_center_bin 448 11.0 77.646 79.572 77.646 79.572 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 49.053 49.054 init_scf_loop 1 4.0 0.000 0.000 45.746 45.746 integrate_four_center_load 7 10.0 0.000 0.000 6.226 6.232 hfx_load_balance 1 11.0 0.001 0.001 6.225 6.232 mp_sync 56 11.2 2.120 4.309 2.120 4.309 hfx_load_balance_bin 1 12.0 2.954 3.119 2.954 3.119 hfx_load_balance_count 1 12.0 2.949 3.090 2.949 3.090 qs_vxc_create 14 8.0 0.001 0.001 2.155 2.155 xc_vxc_pw_create 14 9.0 0.008 0.009 2.155 2.155 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-hyb", label="H2O-hyb", y=100.353, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-hyb", label="H2O-hyb", y=95.905, 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=18.064999999999984, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=74.534, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.955, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.859, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.919, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=0.79, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.231, 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=9.956000000000003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=77.646, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.954, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.949, 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="integrate_four_center", label="integrate_four_center", y=0.05, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.23, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=2.12, 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 0.013 0.013 82.317 82.317 qs_energies 1 2.0 0.000 0.000 81.943 81.943 mp2_main 1 3.0 0.000 0.000 78.982 78.982 mp2_gpw_main 1 4.0 0.000 0.000 78.883 78.883 rpa_ri_compute_en 1 5.0 0.000 0.000 75.698 75.698 rpa_num_int 1 6.0 0.001 0.001 75.689 75.689 compute_mat_P_omega 1 7.0 0.003 0.003 65.338 65.338 compute_mat_P_omega_contract 10 8.0 8.601 8.601 65.073 65.073 dbt_total 2336 9.6 0.018 0.018 53.367 53.367 dbt_contract 787 11.0 0.073 0.073 46.180 46.180 dbt_tas_total 1149 12.2 0.304 0.304 44.481 44.481 dbt_tas_multiply 807 12.1 0.003 0.003 43.224 43.224 dbt_tas_dbm 807 14.1 0.005 0.005 36.471 36.471 dbm_multiply 807 16.1 36.456 36.456 36.456 36.456 dbt_tas_mm_1N 524 15.1 0.002 0.002 26.395 26.395 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 24.015 24.015 compute_mat_P_omega_calc_M_occ 250 9.0 8.611 8.611 17.628 17.628 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.522 9.522 dbt_tas_mm_2 251 15.0 0.002 0.002 8.339 8.339 compute_QP_energies 1 7.0 0.000 0.000 6.103 6.103 compute_self_energy_cubic_gw 1 8.0 0.158 0.158 6.102 6.102 dbt_copy 1103 10.7 0.134 0.134 5.905 5.905 contract_cubic_gw 21 9.0 0.000 0.000 4.630 4.630 dbm_reserve_blocks 3628 15.3 4.142 4.142 4.142 4.142 dbt_tas_reserve_blocks_index 3261 14.3 0.105 0.105 4.090 4.090 dbt_reserve_blocks_index 2280 13.1 0.063 0.063 3.272 3.272 dbt_reserve_blocks_index_array 2222 12.2 0.010 0.010 3.213 3.213 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 3.173 3.173 scf_env_do_scf 1 3.0 0.000 0.000 2.819 2.819 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.819 2.819 dbt_crop 1042 12.0 1.457 1.457 2.769 2.769 dbt_tas_reshape 367 15.0 0.016 0.016 2.269 2.269 dbt_tas_copy 574 11.4 1.304 1.304 2.079 2.079 dbt_reshape 278 11.9 1.190 1.190 1.950 1.950 convert_to_new_pgrid 2421 14.1 0.112 0.112 1.895 1.895 dbm_copy 1614 15.1 1.783 1.783 1.783 1.783 reshape_mm_small 367 14.1 0.046 0.046 1.662 1.662 ------------------------------------------------------------------------------- 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 0.012 37.638 37.639 qs_energies 1 2.0 0.000 0.000 37.496 37.498 mp2_main 1 3.0 0.000 0.000 36.355 36.357 mp2_gpw_main 1 4.0 0.000 0.001 36.308 36.310 rpa_ri_compute_en 1 5.0 0.000 0.000 35.208 35.209 rpa_num_int 1 6.0 0.000 0.001 35.207 35.208 dbt_total 2336 9.6 0.021 0.023 31.061 31.070 compute_mat_P_omega 1 7.0 0.001 0.004 29.345 29.361 compute_mat_P_omega_contract 10 8.0 0.449 0.463 29.162 29.167 dbt_contract 787 11.0 0.043 0.045 23.174 23.180 dbt_tas_total 1149 12.2 0.104 0.109 20.521 20.521 dbt_tas_multiply 807 12.1 0.003 0.003 20.498 20.506 dbt_tas_dbm 807 14.1 0.004 0.005 14.357 14.363 dbm_multiply 807 16.1 10.971 11.703 10.971 11.703 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.083 9.088 compute_mat_P_omega_calc_M_occ 250 9.0 0.423 0.441 8.513 8.517 mp_sync 8688 11.6 6.302 7.125 6.302 7.125 dbt_copy 1149 10.8 0.018 0.019 6.645 6.874 dbt_tas_mm_2 251 15.0 0.002 0.003 6.714 6.716 dbt_reshape 1136 11.8 2.630 2.789 6.153 6.380 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.742 5.742 dbt_tas_mm_1N 524 15.1 0.002 0.002 5.201 5.626 compute_QP_energies 1 7.0 0.000 0.000 3.729 3.731 compute_self_energy_cubic_gw 1 8.0 0.007 0.007 3.729 3.729 mp_waitall_2 3812 15.3 3.031 3.212 3.031 3.212 dbt_communicate_buffer 1136 12.8 0.056 0.061 2.701 2.830 contract_cubic_gw 21 9.0 0.000 0.001 2.827 2.827 dbt_reserve_blocks_index 2887 13.1 0.092 0.101 1.810 2.051 dbt_reserve_blocks_index_array 2829 12.2 0.010 0.012 1.801 2.041 dbm_reserve_blocks 3752 15.4 1.791 2.019 1.791 2.019 dbt_tas_reserve_blocks_index 3347 14.5 0.069 0.074 1.755 1.991 dbt_crop 1042 12.0 0.919 1.013 1.472 1.610 dbt_tas_replicate 405 14.1 0.575 0.718 1.363 1.418 convert_to_new_pgrid 2421 14.1 0.023 0.026 1.250 1.393 dbm_copy 1608 15.1 1.220 1.364 1.220 1.364 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.002 1.116 1.117 parallel_gemm_fm_cosma 105 8.4 1.090 1.109 1.090 1.109 scf_env_do_scf 1 3.0 0.000 0.000 1.103 1.103 scf_env_do_scf_inner_loop 17 4.0 0.001 0.003 1.103 1.103 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.098 1.099 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.073 1.076 compute_W_cubic_GW 10 7.0 0.001 0.001 0.944 0.954 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 0.760 0.760 mp_max_i 2081 9.5 0.600 0.760 0.600 0.760 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=82.317, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=37.638, 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=21.533999999999992, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=36.456, 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=8.611, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.601, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=4.142, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=1.783, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.19, 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=10.820999999999998, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=10.971, 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=0.423, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.449, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.791, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=1.22, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.63, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.031, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=6.302, 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 0.020 0.020 212.082 212.082 qs_forces 1 2.0 0.000 0.000 211.568 211.568 rebuild_ks_matrix 7 6.6 0.000 0.000 210.266 210.266 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 210.266 210.266 hfx_ks_matrix 7 8.6 0.000 0.000 208.333 208.333 hfx_ri_update_ks 7 9.6 0.000 0.000 165.000 165.000 hfx_ri_update_ks_Pmat 7 10.6 29.167 29.167 164.994 164.994 dbt_total 849 11.0 0.007 0.007 158.929 158.929 qs_energies 1 3.0 0.000 0.000 146.969 146.969 scf_env_do_scf 1 4.0 0.000 0.000 146.640 146.640 qs_ks_update_qs_env 8 6.0 0.000 0.000 145.716 145.716 dbt_tas_total 369 13.4 0.513 0.513 141.183 141.183 dbt_contract 207 12.4 0.353 0.353 140.346 140.346 dbt_tas_multiply 216 13.5 0.001 0.001 136.504 136.504 dbt_tas_dbm 216 15.5 0.001 0.001 124.894 124.894 dbm_multiply 216 17.5 124.889 124.889 124.889 124.889 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 113.399 113.399 dbt_tas_mm_2 91 16.5 0.001 0.001 107.973 107.973 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 90.942 90.942 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 64.559 64.559 init_scf_loop 2 5.0 0.000 0.000 55.697 55.697 hfx_ri_update_forces 1 7.0 1.488 1.488 43.330 43.330 hfx_ri_forces_Pmat_3c 1 8.0 4.352 4.352 27.540 27.540 dbt_copy 423 11.8 0.073 0.073 13.895 13.895 precalc_derivatives 1 8.0 2.338 2.338 11.378 11.378 dbt_reshape 132 13.2 7.330 7.330 9.849 9.849 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.673 9.673 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 8.601 8.601 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 7.048 7.048 dbt_tas_mm_3N 37 15.4 0.000 0.000 6.686 6.686 dbt_tas_reshape 168 14.5 0.003 0.003 5.940 5.940 dbm_reserve_blocks 1491 16.2 5.694 5.694 5.694 5.694 build_3c_derivatives 3 9.0 1.605 1.605 5.616 5.616 dbt_tas_reserve_blocks_index 1323 15.4 0.186 0.186 5.598 5.598 dbt_reserve_blocks_index 846 14.4 0.101 0.101 4.421 4.421 dbt_reserve_blocks_index_array 816 13.5 0.008 0.008 4.306 4.306 ------------------------------------------------------------------------------- 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 0.017 43.705 43.706 qs_forces 1 2.0 0.000 0.000 43.501 43.501 rebuild_ks_matrix 7 6.6 0.000 0.000 42.586 42.586 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 42.586 42.586 hfx_ks_matrix 7 8.6 0.000 0.000 41.639 41.639 dbt_total 849 11.0 0.008 0.008 36.907 36.912 dbt_contract 207 12.4 0.026 0.027 28.285 28.291 dbt_tas_total 369 13.4 0.047 0.048 25.141 25.148 dbt_tas_multiply 216 13.5 0.001 0.001 24.790 24.791 hfx_ri_update_ks 7 9.6 0.000 0.000 23.892 23.892 hfx_ri_update_ks_Pmat 7 10.6 1.251 1.329 23.890 23.891 qs_energies 1 3.0 0.000 0.000 22.815 22.815 scf_env_do_scf 1 4.0 0.000 0.001 22.683 22.683 qs_ks_update_qs_env 8 6.0 0.000 0.000 21.909 21.910 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 20.677 20.678 dbt_tas_dbm 216 15.5 0.001 0.002 18.914 18.917 hfx_ri_update_forces 1 7.0 0.059 0.064 17.747 17.747 dbm_multiply 216 17.5 16.639 17.362 16.639 17.362 hfx_ri_forces_Pmat_3c 1 8.0 0.184 0.195 13.163 13.178 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 12.703 12.703 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 10.180 10.180 init_scf_loop 2 5.0 0.000 0.000 9.979 9.979 dbt_tas_mm_2 91 16.5 0.001 0.001 8.330 8.333 dbt_copy 539 12.5 0.012 0.013 7.607 7.759 dbt_reshape 393 13.9 2.880 2.933 5.654 5.785 mp_sync 2901 12.8 4.622 5.595 4.622 5.595 dbt_tas_mm_3T 77 17.1 0.000 0.000 4.801 5.178 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.693 4.694 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.013 4.309 precalc_derivatives 1 8.0 0.087 0.093 3.384 3.384 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.101 3.101 dbm_reserve_blocks 1641 16.6 2.588 2.873 2.588 2.873 mp_waitall_2 1318 16.2 2.791 2.862 2.791 2.862 dbt_tas_reserve_blocks_index 1471 15.8 0.132 0.135 2.534 2.814 dbt_crop 372 13.7 1.623 1.665 2.239 2.332 dbt_reserve_blocks_index 1107 14.8 0.124 0.130 2.085 2.302 dbt_reserve_blocks_index_array 1077 13.9 0.005 0.006 2.063 2.278 dbt_communicate_buffer 393 14.9 0.012 0.013 1.936 2.002 convert_to_new_pgrid 648 15.5 0.029 0.059 1.729 1.836 build_3c_derivatives 3 9.0 0.137 0.148 1.822 1.828 dbm_copy 452 16.3 1.559 1.659 1.559 1.659 dbt_tas_replicate 170 15.1 0.686 0.719 1.609 1.646 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.628 1.632 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.388 1.389 dbt_tas_copy 146 12.6 0.697 0.718 1.240 1.317 dbt_tas_communicate_buffer 370 16.3 0.012 0.012 0.918 0.953 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=212.082, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=43.705, 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=40.650000000000006, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=124.889, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=29.167, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=7.33, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=5.694, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.352, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=12.75, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=16.639, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.251, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.88, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.588, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.184, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=4.622, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.791, 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 0.012 185.062 185.062 qs_energies 1 2.0 0.000 0.000 184.882 184.882 mp2_main 1 3.0 0.000 0.000 180.688 180.688 mp2_gpw_main 1 4.0 0.001 0.001 180.382 180.382 mp2_ri_gpw_compute_in 1 5.0 0.601 0.601 131.527 131.527 mp2_ri_gpw_compute_in_loop 1 6.0 0.016 0.016 122.757 122.757 mp2_eri_3c_integrate_gpw 2656 7.0 0.018 0.018 81.664 81.664 integrate_v_rspace 2666 8.0 0.760 0.760 68.683 68.683 grid_integrate_task_list 2666 9.0 65.529 65.529 65.529 65.529 mp2_ri_gpw_compute_en 1 5.0 0.125 0.125 48.836 48.836 mp2_ri_gpw_compute_en_RI_loop 1 6.0 11.547 11.547 46.125 46.125 dbcsr_multiply_generic 5322 8.0 0.284 0.284 34.326 34.326 ao_to_mo_and_store_B_mult_1 2656 7.0 0.021 0.021 34.320 34.320 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.584 2.584 24.843 24.843 local_gemm 2080 8.0 22.259 22.259 22.259 22.259 make_m2s 10644 9.0 0.071 0.071 19.313 19.313 make_images 10644 10.0 3.664 3.664 18.686 18.686 hybrid_alltoall_any 13323 11.6 13.463 13.463 13.807 13.807 make_images_data 10644 11.0 0.101 0.101 13.778 13.778 multiply_cannon 5322 9.0 0.851 0.851 12.609 12.609 fft_wrap_pw1pw2 53228 10.4 0.118 0.118 12.154 12.154 multiply_cannon_loop 5322 10.0 0.192 0.192 10.872 10.872 collocate_function 2656 8.0 6.174 6.174 10.032 10.032 fft_wrap_pw1pw2_20 21271 11.4 1.152 1.152 8.637 8.637 multiply_cannon_multrec 5322 11.0 8.273 8.273 8.314 8.314 get_2c_integrals 1 6.0 0.000 0.000 8.168 8.168 compute_2c_integrals 1 7.0 0.005 0.005 7.757 7.757 compute_2c_integrals_loop_lm 1 8.0 0.009 0.009 7.749 7.749 mp2_eri_2c_integrate_gpw 1 9.0 0.770 0.770 7.740 7.740 mp2_ri_gpw_compute_en_ener 2080 7.0 7.608 7.608 7.608 7.608 fft3d_s 53229 12.4 6.998 6.998 7.024 7.024 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 3.116 3.116 6.667 6.667 potential_pw2rs 5322 10.0 0.151 0.151 4.625 4.625 copy_dbcsr_to_fm 2679 8.0 0.052 0.052 4.034 4.034 scf_env_do_scf 1 3.0 0.000 0.000 3.826 3.826 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 3.826 3.826 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.014 34.546 34.547 qs_energies 1 2.0 0.000 0.000 34.410 34.410 mp2_main 1 3.0 0.000 0.000 32.474 32.475 mp2_gpw_main 1 4.0 0.001 0.001 32.357 32.357 mp2_ri_gpw_compute_en 1 5.0 0.208 0.212 17.212 17.491 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.620 1.788 15.962 15.973 mp2_ri_gpw_compute_in 1 5.0 0.045 0.047 15.083 15.626 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 13.968 14.508 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 11.780 12.284 integrate_v_rspace 93 8.1 0.106 0.116 11.732 12.236 grid_integrate_task_list 93 9.1 11.447 11.970 11.447 11.970 mp2_ri_gpw_compute_en_expansio 65 7.0 0.102 0.114 11.603 11.830 local_gemm 65 8.0 11.502 11.735 11.502 11.735 mp2_ri_gpw_compute_en_comm 17 7.0 0.066 0.071 2.358 2.731 mp_sendrecv_dm3 1054 8.0 1.924 2.305 1.924 2.305 dbcsr_multiply_generic 176 8.0 0.009 0.009 1.904 2.023 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.886 2.003 scf_env_do_scf 1 3.0 0.000 0.000 1.832 1.834 scf_env_do_scf_inner_loop 10 4.0 0.000 0.001 1.832 1.834 multiply_cannon 176 9.0 0.019 0.020 1.211 1.252 multiply_cannon_loop 176 10.0 0.002 0.002 1.154 1.194 get_2c_integrals 1 6.0 0.000 0.000 1.057 1.075 multiply_cannon_multrec 246 11.0 1.017 1.047 1.022 1.052 qs_scf_new_mos 10 5.0 0.000 0.000 0.982 0.989 eigensolver 11 5.8 0.001 0.001 0.931 0.932 mp_min_d 2 7.0 0.568 0.828 0.568 0.828 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 0.540 0.820 compute_2c_integrals 1 7.0 0.002 0.004 0.732 0.743 make_m2s 352 9.0 0.003 0.003 0.654 0.733 make_images 352 10.0 0.039 0.040 0.644 0.723 cp_fm_diag_elpa 11 6.8 0.000 0.000 0.708 0.709 cp_fm_diag_elpa_base 11 7.8 0.698 0.701 0.706 0.707 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=185.062, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=34.546, 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=63.991000000000014, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=65.529, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.259, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=13.463, 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=11.547, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=8.273, 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=7.036000000000001, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.447, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=11.502, 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=1.62, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=1.017, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=1.924, 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 0.100 0.100 134.083 134.083 qs_energies 1 2.0 0.000 0.000 132.700 132.700 scf_env_do_scf 1 3.0 0.000 0.000 126.478 126.478 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 126.477 126.477 qs_ks_update_qs_env 15 5.0 0.000 0.000 63.133 63.133 rebuild_ks_matrix 15 6.0 0.000 0.000 62.877 62.877 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 62.876 62.876 qs_vxc_create 15 8.0 0.043 0.043 48.428 48.428 qs_scf_new_mos 15 5.0 0.001 0.001 43.416 43.416 calculate_dispersion_nonloc 15 9.0 7.780 7.780 41.877 41.877 fft_wrap_pw1pw2 1086 10.0 0.026 0.026 36.480 36.480 eigensolver 15 6.0 0.002 0.002 32.456 32.456 fft_wrap_pw1pw2_150 765 11.0 10.098 10.098 26.481 26.481 cp_fm_diag_elpa 15 7.0 0.000 0.000 23.459 23.459 cp_fm_diag_elpa_base 15 8.0 22.122 22.122 23.458 23.458 qs_rho_update_rho_low 16 5.0 0.000 0.000 15.711 15.711 calculate_rho_elec 16 6.0 0.220 0.220 15.711 15.711 grid_collocate_task_list 16 7.0 13.524 13.524 13.524 13.524 sum_up_and_integrate 15 8.0 0.001 0.001 13.105 13.105 integrate_v_rspace 15 9.0 0.021 0.021 13.080 13.080 grid_integrate_task_list 15 10.0 12.221 12.221 12.221 12.221 fft3d_s 1087 12.0 11.340 11.340 11.349 11.349 pw_scatter_s 585 12.1 10.017 10.017 10.017 10.017 fft_wrap_pw1pw2_200 197 11.3 2.641 2.641 9.656 9.656 copy_dbcsr_to_fm 16 5.9 0.001 0.001 8.208 8.208 cp_fm_cholesky_restore 45 7.0 7.667 7.667 7.667 7.667 dbcsr_complete_redistribute 46 8.3 2.327 2.327 7.470 7.470 xc_vxc_pw_create 15 9.0 0.213 0.213 6.508 6.508 vdW_energy 15 10.0 5.925 5.925 5.925 5.925 gspace_mixing 14 5.0 0.171 0.171 5.022 5.022 xc_pw_derive 90 11.0 0.001 0.001 4.774 4.774 broyden_mixing 14 6.0 4.215 4.215 4.215 4.215 dbcsr_finalize 159 9.9 0.041 0.041 3.675 3.675 dbcsr_merge_all 91 11.1 0.148 0.148 3.482 3.482 calculate_dm_sparse 15 6.0 0.019 0.019 3.283 3.283 xc_pw_divergence 15 10.0 0.000 0.000 3.260 3.260 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 3.164 3.164 xc_rho_set_and_dset_create 15 10.0 0.217 0.217 3.017 3.017 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.002 3.002 init_scf_run 1 3.0 0.000 0.000 2.722 2.722 ------------------------------------------------------------------------------- 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 0.014 0.017 59.962 59.963 qs_energies 1 2.0 0.000 0.000 59.664 59.666 scf_env_do_scf 1 3.0 0.000 0.000 55.951 55.952 scf_env_do_scf_inner_loop 15 4.0 0.001 0.004 55.951 55.952 qs_ks_update_qs_env 15 5.0 0.000 0.001 23.518 23.524 rebuild_ks_matrix 15 6.0 0.000 0.000 23.473 23.479 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.005 23.473 23.479 qs_scf_new_mos 15 5.0 0.001 0.001 17.798 17.824 eigensolver 15 6.0 0.002 0.003 16.511 16.551 qs_rho_update_rho_low 16 5.0 0.000 0.000 14.793 14.798 calculate_rho_elec 16 6.0 0.007 0.007 14.792 14.797 grid_collocate_task_list 16 7.0 13.560 13.867 13.560 13.867 sum_up_and_integrate 15 8.0 0.001 0.002 13.311 13.350 integrate_v_rspace 15 9.0 0.001 0.001 13.300 13.342 grid_integrate_task_list 15 10.0 12.139 12.369 12.139 12.369 cp_fm_diag_elpa 15 7.0 0.000 0.000 11.088 11.097 cp_fm_diag_elpa_base 15 8.0 10.906 10.931 11.077 11.079 qs_vxc_create 15 8.0 0.001 0.001 9.720 9.739 calculate_dispersion_nonloc 15 9.0 0.767 0.800 7.771 7.791 fft_wrap_pw1pw2 1086 10.0 0.030 0.033 7.533 7.610 fft3d_ps 1086 12.0 2.416 2.558 5.834 6.018 cp_fm_cholesky_restore 45 7.0 5.257 5.354 5.257 5.354 fft_wrap_pw1pw2_150 765 11.0 0.158 0.171 4.852 4.885 mp_alltoall_z22v 1086 14.0 2.925 3.315 2.925 3.315 fft_wrap_pw1pw2_200 197 11.3 0.111 0.124 2.451 2.515 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.468 2.468 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.193 2.371 xc_vxc_pw_create 15 9.0 0.017 0.022 1.948 1.973 x_to_yz 585 13.1 0.287 0.306 1.793 1.940 yz_to_x 501 12.9 0.178 0.195 1.598 1.831 build_core_ppnl 1 5.0 1.399 1.533 1.399 1.533 density_rs2pw 16 7.0 0.001 0.001 1.081 1.493 xc_pw_derive 90 11.0 0.001 0.002 1.325 1.399 vdW_energy 15 10.0 1.340 1.395 1.340 1.395 mp_waitany 520 11.3 0.813 1.339 0.813 1.339 transfer_rs2pw 82 8.0 0.001 0.001 0.780 1.301 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="diag_cu144_broy", label="diag_cu144_broy", y=134.083, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="diag_cu144_broy", label="diag_cu144_broy", y=59.962, 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=57.111000000000004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=22.122, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.524, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.221, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=11.34, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=10.098, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=7.667, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", 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=15.017000000000003, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=10.906, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.56, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.139, 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=0.158, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=5.257, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=2.925, 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 1.455 1.455 155.457 155.457 qs_energies 1 2.0 0.000 0.000 153.944 153.944 ls_scf 1 3.0 0.000 0.000 144.222 144.222 ls_scf_main 1 4.0 0.001 0.001 134.827 134.827 density_matrix_trs4 5 5.0 0.003 0.003 77.312 77.312 ls_scf_dm_to_ks 5 5.0 0.000 0.000 55.557 55.557 dbcsr_multiply_generic 95 6.2 0.349 0.349 39.597 39.597 matrix_ls_to_qs 5 6.0 0.000 0.000 34.300 34.300 arnoldi_extremal 6 6.2 0.000 0.000 31.030 31.030 arnoldi_normal_ev 6 7.2 0.008 0.008 31.029 31.029 build_subspace 12 8.2 0.036 0.036 30.473 30.473 dbcsr_matrix_vector_mult 310 9.0 0.102 0.102 29.824 29.824 dbcsr_matrix_vector_mult_local 310 10.0 29.076 29.076 29.083 29.083 qs_ks_update_qs_env 6 6.2 0.000 0.000 25.600 25.600 rebuild_ks_matrix 6 7.2 0.000 0.000 25.294 25.294 build_dftb_ks_matrix 6 8.2 0.000 0.000 25.294 25.294 build_dftb_coulomb 6 9.2 1.121 1.121 24.927 24.927 tb_ewald_overlap 6 10.2 23.729 23.729 23.729 23.729 multiply_cannon 95 7.2 0.149 0.149 22.794 22.794 dbcsr_copy 443 8.0 0.674 0.674 18.683 18.683 multiply_cannon_loop 95 8.2 0.144 0.144 18.261 18.261 dbcsr_copy_into_existing 5 8.0 17.999 17.999 17.999 17.999 dbcsr_complete_redistribute 11 7.5 13.572 13.572 17.883 17.883 matrix_decluster 5 7.0 0.000 0.000 16.301 16.301 make_m2s 190 7.2 0.009 0.009 14.453 14.453 make_images 190 8.2 3.100 3.100 13.507 13.507 multiply_cannon_multrec 95 9.2 12.978 12.978 12.997 12.997 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.644 9.644 build_qs_neighbor_lists 1 4.0 0.000 0.000 8.873 8.873 build_neighbor_lists_sab_tbe 1 5.0 8.599 8.599 8.599 8.599 ls_scf_init_scf 1 4.0 0.000 0.000 8.572 8.572 dbcsr_finalize 277 7.6 0.084 0.084 7.337 7.337 dbcsr_merge_all 247 8.6 2.245 2.245 6.768 6.768 make_images_data 190 9.2 0.006 0.006 6.001 6.001 hybrid_alltoall_any 201 10.0 5.528 5.528 5.654 5.654 dbcsr_sort_indices 443 10.1 5.493 5.493 5.493 5.493 calculate_norms 190 9.2 5.121 5.121 5.121 5.121 quick_finalize 203 10.1 0.095 0.095 4.594 4.594 ls_scf_initial_guess 1 5.0 0.000 0.000 4.387 4.387 ls_scf_qs_atomic_guess 1 6.0 0.000 0.000 4.387 4.387 setup_rec_index_2d 190 8.2 4.339 4.339 4.339 4.339 dbcsr_dot 66 6.3 4.320 4.320 4.322 4.322 dbcsr_special_finalize 190 9.2 0.001 0.001 4.238 4.238 ls_scf_init_matrix_S 1 5.0 0.000 0.000 4.185 4.185 tree_to_linear_d 11 10.5 3.731 3.731 3.731 3.731 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 3.587 3.587 dbcsr_add_d 130 6.0 0.001 0.001 3.117 3.117 dbcsr_add_anytype 130 7.0 0.678 0.678 3.116 3.116 ------------------------------------------------------------------------------- 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 0.057 0.072 41.276 41.277 qs_energies 1 2.0 0.000 0.000 41.084 41.084 ls_scf 1 3.0 0.000 0.000 40.731 40.732 ls_scf_main 1 4.0 0.000 0.004 37.508 37.509 density_matrix_trs4 5 5.0 0.004 0.004 35.611 35.657 dbcsr_multiply_generic 95 6.2 0.029 0.033 35.118 35.239 multiply_cannon 95 7.2 0.021 0.022 29.161 29.512 multiply_cannon_loop 95 8.2 0.073 0.079 27.824 28.346 multiply_cannon_multrec 760 9.2 16.023 16.629 16.158 16.771 mp_waitall_1 6128 10.4 10.960 11.886 10.960 11.886 multiply_cannon_metrocomm3 760 9.2 0.007 0.009 8.584 9.674 make_m2s 190 7.2 0.018 0.019 3.736 3.784 make_images 190 8.2 0.255 0.273 3.679 3.728 ls_scf_init_scf 1 4.0 0.000 0.000 2.365 2.367 calculate_norms 1520 9.2 2.195 2.266 2.195 2.266 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.217 2.225 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 2.037 2.038 mp_sum_l 421 7.0 1.770 2.022 1.770 2.022 make_images_data 190 9.2 0.005 0.005 1.700 1.882 ls_scf_dm_to_ks 5 5.0 0.000 0.000 1.737 1.790 hybrid_alltoall_any 201 10.0 0.096 0.473 1.457 1.618 arnoldi_extremal 6 6.2 0.000 0.000 1.572 1.581 arnoldi_normal_ev 6 7.2 0.001 0.002 1.572 1.580 build_subspace 12 8.2 0.014 0.017 1.516 1.517 dbcsr_multiply_generic_mpsum_f 71 7.2 0.000 0.000 1.230 1.416 multiply_cannon_metrocomm1 760 9.2 0.004 0.004 0.794 1.188 dbcsr_matrix_vector_mult 310 9.0 0.008 0.028 1.159 1.188 dbcsr_complete_redistribute 11 7.5 0.576 0.626 0.987 1.059 matrix_ls_to_qs 5 6.0 0.000 0.000 0.984 1.053 make_images_pack 190 9.2 0.886 1.045 0.888 1.047 qs_ks_update_qs_env 6 6.2 0.000 0.000 0.888 0.962 matrix_decluster 5 7.0 0.000 0.000 0.886 0.960 buffer_matrices_ensure_size 190 8.2 0.831 0.931 0.831 0.931 dbcsr_matrix_vector_mult_local 310 10.0 0.825 0.884 0.827 0.885 ls_scf_post 1 4.0 0.000 0.000 0.857 0.858 ls_scf_store_result 1 5.0 0.000 0.000 0.823 0.854 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="bench_dftb", label="bench_dftb", y=155.457, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="bench_dftb", label="bench_dftb", y=41.276, 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=52.982, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=29.076, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="tb_ewald_overlap", label="tb_ewald_overlap", y=23.729, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=17.999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=13.572, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=12.978, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=5.121, 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_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 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=8.041000000000004, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=0.825, 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=0.576, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=16.023, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=2.195, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=0.886, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=1.77, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=10.96, 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 44.432 44.432 lib_test 1 2.0 0.000 0.000 44.427 44.427 dbcsr_run_tests 3 3.0 0.000 0.000 44.427 44.427 test_multiplies_multiproc 3 4.0 0.002 0.002 30.347 30.347 dbcsr_multiply_generic 9 5.0 0.007 0.007 21.790 21.790 dbcsr_make_random_matrix 9 4.0 9.905 9.905 13.905 13.905 multiply_cannon 9 6.0 0.002 0.002 11.539 11.539 multiply_cannon_loop 9 7.0 0.014 0.014 11.282 11.282 multiply_cannon_multrec 9 8.0 11.268 11.268 11.268 11.268 dbcsr_finalize 27 5.7 0.016 0.016 7.811 7.811 dbcsr_redistribute 9 5.0 4.658 4.658 6.890 6.890 dbcsr_merge_all 18 6.5 3.044 3.044 6.853 6.853 make_m2s 18 6.0 0.001 0.001 5.668 5.668 make_images 18 7.0 0.439 0.439 5.614 5.614 make_images_data 18 8.0 0.001 0.001 4.638 4.638 hybrid_alltoall_any 18 9.0 4.608 4.608 4.609 4.609 dbcsr_data_release 975 7.6 3.760 3.760 3.760 3.760 tree_to_linear_d 9 7.0 2.409 2.409 2.409 2.409 dbcsr_destroy 93 5.8 0.001 0.001 1.994 1.994 mp_alltoall_d11v 27 6.0 1.782 1.782 1.782 1.782 dbcsr_data_copy_aa2 9 7.0 1.368 1.368 1.368 1.368 dbcsr_work_destroy_all 45 7.6 0.002 0.002 0.917 0.917 ------------------------------------------------------------------------------- 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 0.006 20.033 20.033 lib_test 1 2.0 0.000 0.000 20.012 20.024 dbcsr_run_tests 3 3.0 0.000 0.001 20.011 20.023 test_multiplies_multiproc 3 4.0 0.001 0.003 19.332 19.370 dbcsr_multiply_generic 9 5.0 0.001 0.001 17.962 18.048 multiply_cannon 9 6.0 0.002 0.003 15.769 16.194 multiply_cannon_loop 9 7.0 0.003 0.003 15.458 15.863 multiply_cannon_multrec 72 8.0 11.458 11.681 11.459 11.682 mp_waitall_1 576 9.2 4.367 5.261 4.367 5.261 multiply_cannon_metrocomm1 72 8.0 0.001 0.002 3.907 4.764 mp_sum_l 70 5.1 0.897 1.229 0.897 1.229 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.893 1.224 make_m2s 18 6.0 0.001 0.001 0.730 0.789 make_images 18 7.0 0.018 0.018 0.727 0.786 dbcsr_make_random_matrix 9 4.0 0.489 0.497 0.652 0.683 dbcsr_data_release 444 7.6 0.552 0.668 0.552 0.668 dbcsr_finalize 27 5.7 0.000 0.001 0.589 0.667 dbcsr_destroy 111 5.9 0.000 0.001 0.467 0.592 dbcsr_merge_all 18 6.5 0.089 0.099 0.502 0.580 dbcsr_redistribute 9 5.0 0.216 0.269 0.486 0.518 make_images_data 18 8.0 0.001 0.001 0.408 0.478 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.087 0.449 hybrid_alltoall_any 18 9.0 0.031 0.129 0.359 0.430 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="dbcsr", label="dbcsr", y=44.432, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="dbcsr", label="dbcsr", y=20.033, 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=10.233000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.268, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=9.905, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.658, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.608, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=3.76, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=2.0229999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.458, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.489, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.216, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.031, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.552, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.897, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.367, yerr=0.0 Running MQAE_single_node.inp with 1 threads and 32 ranks... done. Running MQAE_single_node.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/MQAE_single_node_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.082 161.232 161.232 qs_mol_dyn_low 1 2.0 0.004 0.004 159.882 159.882 qs_forces 6 3.8 0.001 0.001 103.874 103.874 qs_energies 6 4.8 0.000 0.000 99.485 99.485 scf_env_do_scf 6 5.8 0.001 0.001 96.837 96.837 scf_env_do_scf_inner_loop 113 6.2 0.014 0.014 92.574 92.574 velocity_verlet 5 3.0 0.003 0.003 75.743 75.743 rebuild_ks_matrix 119 8.1 0.000 0.000 75.196 75.196 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 75.196 75.196 qs_ks_update_qs_env 119 7.3 0.001 0.001 71.192 71.192 fft_wrap_pw1pw2 2059 12.4 0.037 0.037 65.323 65.323 fft_wrap_pw1pw2_150 1321 13.9 19.781 19.781 64.078 64.078 qs_vxc_create 119 10.1 0.002 0.002 48.844 48.844 xc_vxc_pw_create 119 11.1 1.762 1.762 48.842 48.842 qmmm_el_coupling 6 3.8 0.000 0.000 48.596 48.596 qmmm_elec_with_gaussian 6 4.8 0.015 0.015 48.592 48.592 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 48.036 48.036 qmmm_elec_gaussian_low_G 6 6.8 47.165 47.165 47.165 47.165 xc_pw_derive 714 13.1 0.006 0.006 37.120 37.120 xc_pw_divergence 119 12.1 0.003 0.003 25.153 25.153 qs_rho_update_rho_low 119 7.3 0.001 0.001 22.300 22.300 calculate_rho_elec 119 8.3 1.495 1.495 22.299 22.299 xc_rho_set_and_dset_create 119 12.1 1.737 1.737 21.745 21.745 fft3d_s 2060 14.4 21.434 21.434 21.444 21.444 pw_scatter_s 1095 14.8 19.565 19.565 19.565 19.565 density_rs2pw 119 9.3 0.005 0.005 12.536 12.536 sum_up_and_integrate 119 10.1 0.003 0.003 10.701 10.701 integrate_v_rspace 119 11.1 0.028 0.028 10.526 10.526 qs_ks_ddapc 119 10.1 0.002 0.002 9.379 9.379 grid_collocate_task_list 119 9.3 8.268 8.268 8.268 8.268 potential_pw2rs 119 12.1 0.044 0.044 7.090 7.090 qmmm_forces 6 3.8 0.001 0.001 5.205 5.205 qmmm_forces_with_gaussian 6 4.8 0.020 0.020 4.831 4.831 pw_integral_ab_c1d_c1d_gs 280 11.0 4.596 4.596 4.596 4.596 init_scf_loop 6 6.8 0.000 0.000 4.241 4.241 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.062 4.062 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.043 4.043 qs_scf_new_mos 113 7.2 0.001 0.001 4.039 4.039 qs_scf_loop_do_ot 113 8.2 0.001 0.001 4.038 4.038 cp_ddapc_apply_CD 119 11.1 0.023 0.023 3.974 3.974 ot_scf_mini 113 9.2 0.001 0.001 3.846 3.846 pw_poisson_solve 125 9.9 0.003 0.003 3.833 3.833 dbcsr_multiply_generic 2598 12.3 0.100 0.100 3.537 3.537 grid_integrate_task_list 119 12.1 3.409 3.409 3.409 3.409 qmmm_forces_gaussian_low_G 6 6.8 3.352 3.352 3.352 3.352 ------------------------------------------------------------------------------- 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 0.033 0.038 54.541 54.543 qs_mol_dyn_low 1 2.0 0.004 0.005 53.420 53.471 qs_forces 6 3.8 0.001 0.001 39.876 39.876 qs_energies 6 4.8 0.000 0.000 38.072 38.073 scf_env_do_scf 6 5.8 0.000 0.001 37.166 37.166 scf_env_do_scf_inner_loop 113 6.2 0.003 0.021 35.306 35.309 rebuild_ks_matrix 119 8.1 0.000 0.000 26.122 26.130 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 26.121 26.130 qs_ks_update_qs_env 119 7.3 0.001 0.002 24.569 24.578 velocity_verlet 5 3.0 0.002 0.004 22.550 22.553 fft_wrap_pw1pw2 2059 12.4 0.043 0.046 16.083 16.484 fft_wrap_pw1pw2_150 1321 13.9 0.612 0.665 15.232 15.602 qs_vxc_create 119 10.1 0.003 0.007 13.203 13.207 xc_vxc_pw_create 119 11.1 0.153 0.200 13.200 13.204 fft3d_ps 2059 14.4 6.144 6.948 12.546 13.138 xc_pw_derive 714 13.1 0.010 0.011 9.882 10.167 qs_rho_update_rho_low 119 7.3 0.001 0.001 9.750 9.757 calculate_rho_elec 119 8.3 0.050 0.056 9.750 9.756 sum_up_and_integrate 119 10.1 0.007 0.007 8.913 8.936 integrate_v_rspace 119 11.1 0.005 0.005 8.845 8.876 qmmm_forces 6 3.8 0.002 0.002 7.445 7.445 qmmm_forces_with_gaussian 6 4.8 0.006 0.008 7.125 7.259 xc_pw_divergence 119 12.1 0.005 0.005 6.598 6.818 xc_rho_set_and_dset_create 119 12.1 0.357 0.428 6.222 6.369 density_rs2pw 119 9.3 0.006 0.007 5.855 6.077 mp_alltoall_z22v 2059 16.4 5.266 5.921 5.266 5.921 qmmm_el_coupling 6 3.8 0.000 0.000 5.516 5.598 qmmm_elec_with_gaussian 6 4.8 0.018 0.021 5.515 5.596 potential_pw2rs 119 12.1 0.007 0.008 5.417 5.436 grid_collocate_task_list 119 9.3 3.649 3.855 3.649 3.855 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.791 3.827 transfer_pw2rs 500 12.8 0.005 0.006 3.709 3.727 x_to_yz 1095 15.8 0.645 0.738 3.300 3.648 yz_to_x 964 15.0 0.449 0.516 3.060 3.428 grid_integrate_task_list 119 12.1 3.059 3.313 3.059 3.313 mp_waitany 4028 12.8 2.834 3.151 2.834 3.151 transfer_rs2pw 488 10.2 0.007 0.007 2.906 3.141 qmmm_forces_gaussian_low_G 6 6.8 3.089 3.122 3.089 3.122 qs_scf_new_mos 113 7.2 0.001 0.001 2.844 2.884 qs_scf_loop_do_ot 113 8.2 0.001 0.001 2.843 2.883 pw_restrict_s3 18 5.8 1.363 1.388 2.633 2.751 ot_scf_mini 113 9.2 0.001 0.001 2.736 2.741 transfer_pw2rs_150 125 13.9 0.681 0.789 2.525 2.559 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.341 2.448 dbcsr_multiply_generic 2598 12.3 0.066 0.067 2.207 2.272 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.181 2.263 pw_prolongate_s3 18 6.8 1.130 1.167 2.181 2.263 transfer_rs2pw_150 125 11.2 0.497 0.538 1.954 2.211 qs_ks_ddapc 119 10.1 0.003 0.003 1.891 1.979 qmmm_elec_gaussian_low_G 6 6.8 1.808 1.919 1.808 1.919 init_scf_loop 6 6.8 0.000 0.000 1.853 1.853 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.569 1.570 mp_sum_dm3 33 5.7 1.473 1.550 1.473 1.550 mp_waitall_1 178435 16.4 1.352 1.466 1.352 1.466 pw_copy 2027 12.4 1.290 1.416 1.290 1.416 mp_sum_d 5830 12.2 1.150 1.411 1.150 1.411 ot_mini 113 10.2 0.001 0.001 1.393 1.397 pw_derive 1089 13.4 1.237 1.348 1.237 1.348 pw_gather_p 964 14.0 1.161 1.348 1.161 1.348 pw_poisson_solve 125 9.9 0.003 0.004 1.230 1.321 pw_integral_ab_r3d_r3d_rs 2481 7.4 0.887 0.966 1.057 1.140 qs_ot_get_derivative 113 11.2 0.001 0.001 1.090 1.095 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="MQAE_single_node", label="MQAE_single_node", y=161.232, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="MQAE_single_node", label="MQAE_single_node", y=54.541, 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=38.257999999999996, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=47.165, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=21.434, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=19.781, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=19.565, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.268, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.409, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.352, 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=30.913999999999998, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.808, 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=0.612, 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=3.649, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.059, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.089, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=6.144, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.266, yerr=0.0 Summary: Performance test took 48 minutes. Status: OK ---> Removed intermediate container 61f75236d915 ---> 3046b836e806 Step 42/43 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 82cb886ef36d ---> Removed intermediate container 82cb886ef36d ---> 259b30402eeb Step 43/43 : ENTRYPOINT [] ---> Running in ab4d88c92b00 ---> Removed intermediate container ab4d88c92b00 ---> 5701ed766247 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 5701ed766247 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: 2026-08-18 07:43:06+00:00