StartDate: 2026-09-17 15:17:10+00:00 Worker: hzdr0 Memory: 96g CpuId: 32x AMD EPYC (1st Gen) (Naples ZP-B2) [Zen], 14nm SpackCache: ready CommitSHA: 9f069f633be13c1c79ba46ce1b73cefa745b7a09 CommitTime: 2026-09-17 16:49:35 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Update nodepool in cp2k-ci.config (#6044) STEP 1/44: FROM ubuntu:26.04 STEP 2/44: ENV "PYTHON_CPU_COUNT"="32" --> Using cache e2bcdc4b14ae9cc8516dad5730c9d891f993df032dfffa3430a5d22046fa30d4 --> e2bcdc4b14ae STEP 3/44: WORKDIR /opt/cp2k-toolchain --> Using cache 13828e1aac144c636df47c44f23d2b19739b507e372370eedfc7e969210d7434 --> 13828e1aac14 STEP 4/44: COPY ./tools/toolchain/install_requirements*.sh ./ --> Using cache fe7c1c7ed5a8eba00e7c789e2ebafd95fee97268c94a83d9b83f26a151cd379b --> fe7c1c7ed5a8 STEP 5/44: RUN ./install_requirements.sh ubuntu:26.04 --> Using cache 0167a115ddab2e62a38b4abe10cd97bf4152d96162e46e950948bca598190b94 --> 0167a115ddab STEP 6/44: RUN mkdir scripts --> Using cache be1d2dceb34a743f7bce0e8e9236b8bb5fa4d0f562e4d5686d903de116ea85a1 --> be1d2dceb34a STEP 7/44: COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ --> Using cache 29e570a5d07ed1e341af851c2204e338a858b9416a8df07dd2ce5d9aa987f5c8 --> 29e570a5d07e STEP 8/44: COPY ./tools/toolchain/install_cp2k_toolchain.sh . --> Using cache b2b52edbef45661f50471c3a7fbf614f5d0ebc0830299c293f38671ce1a41a61 --> b2b52edbef45 STEP 9/44: RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run --> Using cache e1e1911d4befc52246d4e206f02a9ca48ceda8d4477b97cb1aec191abfe83f17 --> e1e1911d4bef STEP 10/44: COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ --> Using cache 6f18beb3e56c70403e24fe3961763d457a1b9d095e606ac8bb29655b5d346b95 --> 6f18beb3e56c STEP 11/44: RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build --> Using cache 1d5cb84aac0dc981cd508e16fa7ccdaeb7b61aeed4bb4917670092bfcf28aa29 --> 1d5cb84aac0d STEP 12/44: COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ --> Using cache e673756123b2ba96103c28cdb072c70f3716184ae99f0785ed72e06af86a7ac5 --> e673756123b2 STEP 13/44: RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build --> Using cache ec441b3da57c4b7dbbef2da6665ee74505337c34b4b0930aa24a5294c1e38fe8 --> ec441b3da57c STEP 14/44: COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ --> Using cache c7f11158b99e768f0209bee4ceab503150efc2f7e99157ce80a1ae9e1794af83 --> c7f11158b99e STEP 15/44: RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build --> Using cache 98532de45b4e83e76fa7dbd1bc1cd4c82763c2b3478246994542a3ccfe3c9012 --> 98532de45b4e STEP 16/44: COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ --> Using cache 3ea67f40c6ddcada02a948fd19e31f466bf31d317d4c021821f6e9bc1ed3059a --> 3ea67f40c6dd STEP 17/44: RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build --> Using cache cfbdbcdbc0f1d4f8decfa048728ee698ab0b0d14c91f89f803324c882d31fdd6 --> cfbdbcdbc0f1 STEP 18/44: COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ --> Using cache 4ac099d2ad13aadaf9f5cc00cc1e48ba3a95ed15de834502ac18ccea18fffcce --> 4ac099d2ad13 STEP 19/44: RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build --> Using cache e30035c93bf7b1ae7d41098493b13a7c1f63f849aa3d4a173144f2bfac3845be --> e30035c93bf7 STEP 20/44: COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ --> Using cache 9ee25260a0a3ed452512fa5b80ff4da23afbb98efe296d8ba4bb5db7256558b1 --> 9ee25260a0a3 STEP 21/44: RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build --> Using cache 81ef553337ad9060d9481cb28104e243f6d4055cb402fbe231776f4e75b77ae4 --> 81ef553337ad STEP 22/44: COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ --> Using cache 4f4b6edce1252476a552ca611140b05462ea8bc3df5df03360620aa2215c1fc8 --> 4f4b6edce125 STEP 23/44: RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build --> Using cache 81e3cb0182c3fe8d7e8e3a149ea710861c5603bbb5f8e82150d03738d75559ae --> 81e3cb0182c3 STEP 24/44: COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ --> Using cache e3459f56baaf75e36156dc3b29b1da949e20f3e027e115809acaee49491c5c02 --> e3459f56baaf STEP 25/44: RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build --> Using cache be80e3cdd593e7029cf3b9ff934b3fdb260e6752f324a630e092be6863b5ff6e --> be80e3cdd593 STEP 26/44: COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ --> Using cache 33b16cabcadf4e5ea666641dc99dda5423588682b651114c78f0857e79a801d9 --> 33b16cabcadf STEP 27/44: RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build --> Using cache 5d30d9e49eaf6c8dc194a6dea502bd043e06d1e5cba9a8ba25359ee8d6112d13 --> 5d30d9e49eaf STEP 28/44: COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ --> Using cache 3a3817a67deaf0ebef587b2606bf35f17819ead0739cb08a66ab0d200a5e3527 --> 3a3817a67dea STEP 29/44: RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build --> Using cache 46df2e6c1016c2436771b2c0c9e7ed088868b82c2e7a455406ea99d9d3b446a9 --> 46df2e6c1016 STEP 30/44: WORKDIR /opt/cp2k --> Using cache 851d45e2d6d6e4f2bebb69c63fb272570b8ff92368be5211c581a6b278c8084c --> 851d45e2d6d6 STEP 31/44: COPY ./src ./src --> Using cache bad7a7ba83f902bfffffa8ffe444f55e0cd9f82a2099a5e345dcf3e96b6faf90 --> bad7a7ba83f9 STEP 32/44: COPY ./data ./data --> Using cache 85a92fe1657d021a472a1f1d59405a89b8f7a3432d70f1a79ef8d0a07803a4c8 --> 85a92fe1657d STEP 33/44: COPY ./tools/build_utils ./tools/build_utils --> Using cache 3cbaf3cc29d813771e002095a7d3206633cf7c59de8f34329c922c8c46521386 --> 3cbaf3cc29d8 STEP 34/44: COPY ./cmake ./cmake --> Using cache 279fb690b190b67373bce7352e3a38faa24a3e2bde5a7da9927da2ba83243ff6 --> 279fb690b190 STEP 35/44: COPY ./CMakeLists.txt . --> Using cache e0278018667700762fcd44f21867fd3613d989aef8135266b2b55b5afbb64448 --> e02780186677 STEP 36/44: COPY ./CMakePresets.json . --> Using cache 97712ee000ea833185bc07b8edaa35bdfebc1ccc068a2100ac77079c692765e9 --> 97712ee000ea STEP 37/44: COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ --> Using cache a9fbbe80e7600a40c771c39e4cd8af23e1125c19dbf3bd226bc12fd24c5632a8 --> a9fbbe80e760 STEP 38/44: RUN ./build_cp2k.sh toolchain psmp ==================== 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 (9.5s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done --> 8fb833bcc214 STEP 39/44: COPY ./benchmarks ./benchmarks --> 2cc1a716a3e2 STEP 40/44: COPY ./tools/regtesting ./tools/regtesting --> aebd467ebb1c STEP 41/44: COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ --> 5a049c9cef0b STEP 42/44: RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ============== 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 86 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 0.016 0.016 108.172 108.172 qs_mol_dyn_low 1 2.0 0.005 0.005 107.677 107.677 qs_forces 11 3.9 0.002 0.002 107.628 107.628 qs_energies 11 4.9 0.001 0.001 99.617 99.617 scf_env_do_scf 11 5.9 0.001 0.001 84.712 84.712 velocity_verlet 10 3.0 0.003 0.003 71.308 71.308 scf_env_do_scf_inner_loop 108 6.5 0.021 0.021 69.164 69.164 dbcsr_multiply_generic 2286 12.5 0.250 0.250 27.577 27.577 qs_scf_new_mos 108 7.5 0.001 0.001 26.474 26.474 qs_scf_loop_do_ot 108 8.5 0.001 0.001 26.473 26.473 rebuild_ks_matrix 119 8.3 0.001 0.001 26.181 26.181 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.024 26.180 26.180 ot_scf_mini 108 9.5 0.003 0.003 24.502 24.502 qs_ks_update_qs_env 119 7.6 0.002 0.002 23.915 23.915 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.517 23.517 calculate_rho_elec 119 8.7 1.039 1.039 23.516 23.516 make_m2s 4572 13.5 0.062 0.062 17.119 17.119 grid_collocate_task_list 119 9.7 16.973 16.973 16.973 16.973 sum_up_and_integrate 119 10.3 0.004 0.004 16.677 16.677 integrate_v_rspace 119 11.3 0.184 0.184 16.617 16.617 init_scf_loop 11 6.9 0.001 0.001 15.298 15.298 ot_mini 108 10.5 0.001 0.001 14.703 14.703 grid_integrate_task_list 119 12.3 13.395 13.395 13.395 13.395 make_images 4572 14.5 3.089 3.089 12.991 12.991 prepare_preconditioner 11 7.9 0.000 0.000 11.547 11.547 make_preconditioner 11 8.9 0.000 0.000 11.547 11.547 make_full_inverse_cholesky 11 9.9 0.022 0.022 10.377 10.377 fft_wrap_pw1pw2 1201 11.6 0.013 0.013 9.408 9.408 hybrid_alltoall_any 4725 16.4 8.613 8.613 8.913 8.913 qs_ot_get_derivative 108 11.5 0.002 0.002 8.851 8.851 make_images_data 4572 15.5 0.047 0.047 8.790 8.790 fft_wrap_pw1pw2_140 487 12.2 0.603 0.603 8.049 8.049 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.957 7.957 dbcsr_copy 2102 12.0 0.329 0.329 5.982 5.982 ot_diis_step 108 11.5 0.006 0.006 5.837 5.837 dbcsr_copy_into_existing 22 7.9 5.635 5.635 5.635 5.635 init_scf_run 11 5.9 0.000 0.000 5.521 5.521 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.518 5.518 density_rs2pw 119 9.7 0.006 0.006 5.504 5.504 multiply_cannon 2286 13.5 0.370 0.370 5.456 5.456 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.990 4.990 apply_single 119 13.6 0.001 0.001 4.990 4.990 dbcsr_make_dense_low 5837 15.5 0.040 0.040 4.911 4.911 wfi_extrapolate 11 7.9 0.001 0.001 4.882 4.882 make_dense_data 5837 16.5 4.010 4.010 4.855 4.855 multiply_cannon_loop 2286 14.5 0.076 0.076 4.766 4.766 multiply_cannon_multrec 2286 15.5 4.592 4.592 4.689 4.689 qs_ot_get_p 119 10.4 0.002 0.002 4.658 4.658 fft3d_s 1202 13.6 4.637 4.637 4.643 4.643 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.338 4.338 cp_fm_cholesky_invert 11 10.9 4.310 4.310 4.310 4.310 dbcsr_complete_redistribute 329 12.2 1.644 1.644 3.942 3.942 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.892 3.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.668 3.668 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.661 3.661 dbcsr_make_images_dense 3978 14.8 0.021 0.021 3.620 3.620 qs_create_task_list 11 7.9 0.000 0.000 3.132 3.132 generate_qs_task_list 11 8.9 1.894 1.894 3.132 3.132 potential_pw2rs 119 12.3 0.073 0.073 3.038 3.038 copy_dbcsr_to_fm 153 11.3 0.005 0.005 2.983 2.983 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 2.685 2.685 cp_fm_cholesky_decompose 22 10.9 2.677 2.677 2.677 2.677 dbcsr_finalize 5048 13.8 0.201 0.201 2.671 2.671 pw_scatter_s 595 14.2 2.596 2.596 2.596 2.596 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.592 2.592 qs_ot_p2m_diag 50 11.0 0.159 0.159 2.514 2.514 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.396 2.396 copy_fm_to_dbcsr 176 11.2 0.002 0.002 2.391 2.391 calculate_dm_sparse 119 9.5 0.001 0.001 2.308 2.308 pw_poisson_solve 119 10.3 0.003 0.003 2.271 2.271 dbcsr_dot 1205 11.9 2.175 2.175 2.185 2.185 ------------------------------------------------------------------------------- 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 0.019 0.023 45.409 45.409 qs_mol_dyn_low 1 2.0 0.003 0.004 45.235 45.239 qs_forces 11 3.9 0.002 0.002 45.194 45.194 qs_energies 11 4.9 0.001 0.002 42.540 42.543 scf_env_do_scf 11 5.9 0.001 0.001 39.130 39.131 scf_env_do_scf_inner_loop 108 6.5 0.004 0.025 35.581 35.581 velocity_verlet 10 3.0 0.001 0.004 26.788 26.789 dbcsr_multiply_generic 2286 12.5 0.082 0.088 16.409 16.783 rebuild_ks_matrix 119 8.3 0.001 0.001 15.118 15.344 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.025 15.117 15.343 qs_scf_new_mos 108 7.5 0.001 0.001 13.538 13.716 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.537 13.715 qs_ks_update_qs_env 119 7.6 0.002 0.002 13.463 13.670 ot_scf_mini 108 9.5 0.002 0.003 12.843 13.001 multiply_cannon 2286 13.5 0.152 0.170 11.867 12.984 multiply_cannon_loop 2286 14.5 0.074 0.078 11.112 11.992 qs_rho_update_rho_low 119 7.7 0.001 0.001 10.941 10.947 calculate_rho_elec 119 8.7 0.032 0.033 10.940 10.946 sum_up_and_integrate 119 10.3 0.004 0.005 10.385 10.427 integrate_v_rspace 119 11.3 0.005 0.006 10.366 10.408 mp_waitall_1 158411 16.6 8.097 9.608 8.097 9.608 multiply_cannon_metrocomm3 18288 15.5 0.034 0.036 6.085 7.665 ot_mini 108 10.5 0.001 0.001 7.267 7.444 grid_collocate_task_list 119 9.7 7.062 7.298 7.062 7.298 grid_integrate_task_list 119 12.3 6.820 6.983 6.820 6.983 multiply_cannon_multrec 18288 15.5 3.546 4.262 3.555 4.271 qs_ot_get_derivative 108 11.5 0.001 0.001 3.860 4.021 density_rs2pw 119 9.7 0.006 0.007 3.481 3.884 init_scf_loop 11 6.9 0.000 0.000 3.530 3.531 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.292 3.506 apply_single 119 13.6 0.000 0.001 3.292 3.506 ot_diis_step 108 11.5 0.005 0.005 3.375 3.376 multiply_cannon_metrocomm4 16002 15.5 0.033 0.034 1.203 3.214 mp_irecv_dv 46315 16.1 1.156 3.163 1.156 3.163 make_m2s 4572 13.5 0.042 0.043 2.955 3.092 potential_pw2rs 119 12.3 0.006 0.006 3.021 3.049 fft_wrap_pw1pw2 1201 11.6 0.013 0.015 2.654 2.732 transfer_rs2pw 487 10.6 0.006 0.007 2.191 2.622 make_images 4572 14.5 0.100 0.103 2.515 2.612 init_scf_run 11 5.9 0.000 0.000 2.490 2.493 scf_env_initial_rho_setup 11 6.9 0.000 0.005 2.490 2.491 transfer_pw2rs 487 13.2 0.004 0.005 2.370 2.378 fft_wrap_pw1pw2_140 487 12.2 0.086 0.133 2.142 2.247 wfi_extrapolate 11 7.9 0.001 0.001 2.229 2.229 fft3d_ps 1201 13.6 0.860 0.984 2.051 2.204 qs_ot_get_p 119 10.4 0.001 0.002 1.978 2.166 mp_waitany 9880 13.7 1.299 2.005 1.299 2.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.796 1.818 prepare_preconditioner 11 7.9 0.000 0.000 1.758 1.790 make_preconditioner 11 8.9 0.000 0.000 1.758 1.790 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.628 1.654 make_images_data 4572 15.5 0.034 0.037 1.357 1.622 mp_sum_l 10898 13.6 1.085 1.534 1.085 1.534 transfer_rs2pw_140 130 11.5 0.214 0.300 1.071 1.491 hybrid_alltoall_any 4725 16.4 0.060 0.182 1.175 1.374 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.261 1.373 qs_ot_get_derivative_taylor 59 13.0 0.001 0.002 1.190 1.263 mp_alltoall_z22v 1201 15.6 1.033 1.230 1.033 1.230 transfer_pw2rs_140 130 13.9 0.283 0.374 1.128 1.177 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.116 1.119 mp_sum_d 4143 11.9 0.783 1.106 0.783 1.106 mp_alltoall_d11v 2130 13.8 0.857 1.035 0.857 1.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.944 1.008 transfer_pw2rs_50 119 14.3 0.355 0.418 0.930 0.987 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64", label="H2O-64", y=108.172, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64", label="H2O-64", y=45.409, 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=54.327, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.973, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.395, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.613, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=5.635, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="fft3d_s", label="fft3d_s", y=4.637, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.592, 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=18.525, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.062, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.82, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.06, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.546, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.097, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.299, 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 0.023 0.023 134.282 134.282 qs_mol_dyn_low 1 2.0 0.005 0.005 133.613 133.613 qs_forces 11 3.9 0.002 0.002 133.562 133.562 qs_energies 11 4.9 0.001 0.001 123.943 123.943 scf_env_do_scf 11 5.9 0.002 0.002 107.097 107.097 scf_env_do_scf_inner_loop 96 6.5 0.025 0.025 90.340 90.340 velocity_verlet 10 3.0 0.004 0.004 82.605 82.605 rebuild_ks_matrix 107 8.3 0.001 0.001 38.641 38.641 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 38.640 38.640 qs_ks_update_qs_env 107 7.6 0.002 0.002 35.121 35.121 qs_rho_update_rho_low 107 7.7 0.001 0.001 33.553 33.553 calculate_rho_elec 107 8.7 0.972 0.972 33.552 33.552 dbcsr_multiply_generic 1966 12.4 0.274 0.274 31.284 31.284 qs_scf_new_mos 96 7.5 0.001 0.001 29.393 29.393 qs_scf_loop_do_ot 96 8.5 0.001 0.001 29.392 29.392 sum_up_and_integrate 107 10.3 0.004 0.004 28.031 28.031 integrate_v_rspace 107 11.3 0.146 0.146 27.952 27.952 grid_collocate_task_list 107 9.7 27.324 27.324 27.324 27.324 ot_scf_mini 96 9.5 0.003 0.003 27.199 27.199 grid_integrate_task_list 107 12.3 24.778 24.778 24.778 24.778 make_m2s 3932 13.4 0.060 0.060 20.241 20.241 init_scf_loop 11 6.9 0.001 0.001 16.621 16.621 make_images 3932 14.4 3.315 3.315 15.795 15.795 ot_mini 96 10.5 0.001 0.001 14.874 14.874 prepare_preconditioner 11 7.9 0.000 0.000 11.606 11.606 make_preconditioner 11 8.9 0.000 0.000 11.606 11.606 hybrid_alltoall_any 4079 16.3 10.961 10.961 11.249 11.249 make_images_data 3932 15.4 0.045 0.045 11.124 11.124 make_full_inverse_cholesky 11 9.9 0.004 0.004 10.676 10.676 fft_wrap_pw1pw2 1081 11.6 0.012 0.012 9.132 9.132 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.652 8.652 qs_ot_get_derivative 96 11.5 0.002 0.002 7.942 7.942 fft_wrap_pw1pw2_140 439 12.2 0.530 0.530 7.831 7.831 init_scf_run 11 5.9 0.000 0.000 7.333 7.333 scf_env_initial_rho_setup 11 6.9 0.003 0.003 7.329 7.329 ot_diis_step 96 11.5 0.005 0.005 6.917 6.917 wfi_extrapolate 11 7.9 0.001 0.001 6.476 6.476 dbcsr_copy 1855 11.9 0.295 0.295 6.307 6.307 dbcsr_copy_into_existing 22 7.9 5.993 5.993 5.993 5.993 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.992 5.992 apply_single 107 13.6 0.001 0.001 5.992 5.992 multiply_cannon 1966 13.4 0.518 0.518 5.739 5.739 qs_ot_get_p 107 10.4 0.002 0.002 5.550 5.550 density_rs2pw 107 9.7 0.006 0.006 5.257 5.257 dbcsr_make_dense_low 4961 15.5 0.039 0.039 5.025 5.025 make_dense_data 4961 16.5 4.089 4.089 4.971 4.971 multiply_cannon_loop 1966 14.4 0.170 0.170 4.818 4.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.811 4.811 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.804 4.804 multiply_cannon_multrec 1966 15.4 4.553 4.553 4.647 4.647 fft3d_s 1082 13.6 4.529 4.529 4.557 4.557 cp_fm_cholesky_invert 11 10.9 4.529 4.529 4.529 4.529 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.316 4.316 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 3.918 3.918 dbcsr_make_images_dense 3386 14.7 0.020 0.020 3.797 3.797 qs_create_task_list 11 7.9 0.000 0.000 3.732 3.732 generate_qs_task_list 11 8.9 2.355 2.355 3.732 3.732 dbcsr_complete_redistribute 317 12.2 1.590 1.590 3.504 3.504 potential_pw2rs 107 12.3 0.069 0.069 3.028 3.028 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.972 2.972 dbcsr_finalize 4319 13.7 0.342 0.342 2.963 2.963 qs_ot_p2m_diag 44 11.0 0.142 0.142 2.865 2.865 cp_fm_cholesky_decompose 22 10.9 2.848 2.848 2.848 2.848 copy_dbcsr_to_fm 147 11.2 0.005 0.005 2.713 2.713 ------------------------------------------------------------------------------- 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 0.019 0.025 76.663 76.664 qs_mol_dyn_low 1 2.0 0.004 0.005 76.483 76.488 qs_forces 11 3.9 0.002 0.003 76.438 76.438 qs_energies 11 4.9 0.001 0.002 71.792 71.797 scf_env_do_scf 11 5.9 0.001 0.001 66.062 66.063 scf_env_do_scf_inner_loop 96 6.5 0.004 0.023 60.301 60.301 velocity_verlet 10 3.0 0.001 0.005 46.369 46.370 rebuild_ks_matrix 107 8.3 0.001 0.001 31.223 31.451 qs_ks_build_kohn_sham_matrix 107 9.3 0.024 0.028 31.223 31.451 qs_ks_update_qs_env 107 7.6 0.002 0.002 27.578 27.778 sum_up_and_integrate 107 10.3 0.004 0.006 25.963 26.008 integrate_v_rspace 107 11.3 0.005 0.007 25.940 25.989 qs_rho_update_rho_low 107 7.7 0.001 0.001 24.244 24.257 calculate_rho_elec 107 8.7 0.029 0.030 24.243 24.256 grid_integrate_task_list 107 12.3 20.872 21.734 20.872 21.734 grid_collocate_task_list 107 9.7 19.691 20.090 19.691 20.090 dbcsr_multiply_generic 1966 12.4 0.083 0.091 17.748 18.305 qs_scf_new_mos 96 7.5 0.001 0.001 14.185 14.333 qs_scf_loop_do_ot 96 8.5 0.001 0.001 14.184 14.332 multiply_cannon 1966 13.4 0.145 0.158 13.171 14.123 ot_scf_mini 96 9.5 0.002 0.003 13.443 13.583 multiply_cannon_loop 1966 14.4 0.074 0.082 12.383 13.456 mp_waitall_1 136719 16.5 9.024 11.120 9.024 11.120 multiply_cannon_metrocomm3 15728 15.4 0.032 0.034 6.800 8.786 ot_mini 96 10.5 0.001 0.001 7.708 7.876 init_scf_loop 11 6.9 0.000 0.001 5.736 5.737 multiply_cannon_multrec 15728 15.4 4.055 5.186 4.064 5.195 density_rs2pw 107 9.7 0.006 0.007 4.137 4.840 init_scf_run 11 5.9 0.000 0.000 4.403 4.405 scf_env_initial_rho_setup 11 6.9 0.000 0.006 4.402 4.403 qs_ot_get_derivative 96 11.5 0.001 0.001 3.970 4.114 wfi_extrapolate 11 7.9 0.001 0.002 3.951 3.951 apply_preconditioner_dbcsr 107 12.6 0.000 0.001 3.607 3.930 apply_single 107 13.6 0.000 0.001 3.606 3.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.797 3.825 ot_diis_step 96 11.5 0.005 0.006 3.702 3.703 potential_pw2rs 107 12.3 0.006 0.007 3.561 3.605 transfer_rs2pw 439 10.6 0.006 0.007 2.757 3.424 fft_wrap_pw1pw2 1081 11.6 0.014 0.021 3.064 3.169 make_m2s 3932 13.4 0.040 0.041 3.014 3.119 multiply_cannon_metrocomm4 13762 15.4 0.031 0.033 1.243 3.009 mp_irecv_dv 40283 16.0 1.210 2.993 1.210 2.993 transfer_pw2rs 439 13.2 0.005 0.007 2.764 2.774 make_images 3932 14.4 0.095 0.096 2.582 2.710 fft3d_ps 1081 13.6 1.013 1.151 2.398 2.621 mp_waitany 8968 13.7 1.840 2.557 1.840 2.557 fft_wrap_pw1pw2_140 439 12.2 0.114 0.146 2.466 2.540 mp_alltoall_d11v 1998 13.7 1.829 2.495 1.829 2.495 transfer_rs2pw_140 118 11.5 0.200 0.233 1.508 2.175 qs_ot_get_p 107 10.4 0.001 0.002 1.908 2.118 rs_gather_matrices 107 12.3 0.079 0.090 1.461 2.103 prepare_preconditioner 11 7.9 0.000 0.000 2.047 2.079 make_preconditioner 11 8.9 0.000 0.000 2.047 2.079 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.898 1.925 make_images_data 3932 15.4 0.032 0.037 1.407 1.666 mp_alltoall_z22v 1081 15.6 1.194 1.632 1.194 1.632 mp_sum_l 9346 13.5 1.059 1.558 1.059 1.558 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64_nonortho", label="H2O-64_nonortho", y=134.282, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64_nonortho", label="H2O-64_nonortho", y=76.663, 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=60.673000000000016, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.324, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=24.778, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=10.961, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=5.993, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.553, 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=21.180999999999997, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.691, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=20.872, 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="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.055, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=9.024, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.84, 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 0.030 0.030 165.060 165.060 qs_mol_dyn_low 1 2.0 0.005 0.005 164.162 164.162 qs_forces 11 3.9 0.002 0.002 164.114 164.114 qs_energies 11 4.9 0.001 0.001 150.609 150.609 scf_env_do_scf 11 5.9 0.005 0.005 134.381 134.381 velocity_verlet 10 3.0 0.003 0.003 126.595 126.595 scf_env_do_scf_inner_loop 106 6.8 0.023 0.023 115.250 115.250 rebuild_ks_matrix 117 8.5 0.001 0.001 74.635 74.635 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 74.634 74.634 qs_ks_update_qs_env 120 7.8 0.002 0.002 67.918 67.918 qs_rho_update_rho_low 117 7.9 0.001 0.001 44.223 44.223 calculate_rho_elec 117 8.9 1.618 1.618 44.222 44.222 fft_wrap_pw1pw2 2000 12.9 0.028 0.028 37.687 37.687 fft_wrap_pw1pw2_200 1298 14.3 2.170 2.170 35.262 35.262 grid_collocate_task_list 117 9.9 33.993 33.993 33.993 33.993 sum_up_and_integrate 117 10.5 0.004 0.004 32.740 32.740 qs_vxc_create 117 10.5 0.003 0.003 32.567 32.567 xc_vxc_pw_create 117 11.5 1.902 1.902 32.564 32.564 integrate_v_rspace 117 11.5 0.104 0.104 32.561 32.561 grid_integrate_task_list 117 12.5 27.475 27.475 27.475 27.475 xc_pw_derive 702 13.5 0.005 0.005 20.644 20.644 dbcsr_multiply_generic 2035 12.5 0.215 0.215 19.106 19.106 init_scf_loop 14 6.8 0.001 0.001 18.979 18.979 fft3d_s 2001 14.9 17.166 17.166 17.205 17.205 qs_scf_new_mos 106 7.8 0.001 0.001 16.857 16.857 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.855 16.855 xc_rho_set_and_dset_create 117 12.5 1.430 1.430 16.592 16.592 ot_scf_mini 106 9.8 0.003 0.003 15.433 15.433 xc_pw_divergence 117 12.5 0.002 0.002 13.866 13.866 pw_scatter_s 1053 15.2 12.883 12.883 12.883 12.883 make_m2s 4070 13.5 0.050 0.050 11.044 11.044 ot_mini 106 10.8 0.001 0.001 9.759 9.759 prepare_preconditioner 14 7.8 0.000 0.000 8.984 8.984 make_preconditioner 14 8.8 0.000 0.000 8.984 8.984 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.628 8.628 density_rs2pw 117 9.9 0.006 0.006 8.611 8.611 make_images 4070 14.5 1.765 1.765 8.280 8.280 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.720 7.720 init_scf_run 11 5.9 0.000 0.000 6.747 6.747 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.744 6.744 qs_ot_get_derivative 106 11.8 0.001 0.001 6.247 6.247 wfi_extrapolate 11 7.9 0.001 0.001 5.794 5.794 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.781 5.781 make_images_data 4070 15.5 0.036 0.036 5.628 5.628 hybrid_alltoall_any 4213 16.4 5.476 5.476 5.621 5.621 dbcsr_copy 4760 12.9 0.313 0.313 5.602 5.602 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.403 5.403 dbcsr_copy_into_existing 22 7.9 5.264 5.264 5.265 5.265 potential_pw2rs 117 12.5 0.113 0.113 4.982 4.982 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.507 4.507 multiply_cannon 2035 13.5 0.273 0.273 4.189 4.189 pw_poisson_solve 117 10.5 0.002 0.002 3.995 3.995 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.724 3.724 pw_gather_s 947 14.5 3.702 3.702 3.702 3.702 multiply_cannon_loop 2035 14.5 0.059 0.059 3.678 3.678 multiply_cannon_multrec 2035 15.5 3.541 3.541 3.618 3.618 ot_diis_step 106 11.8 0.005 0.005 3.496 3.496 dbcsr_make_dense_low 4890 15.6 0.033 0.033 3.400 3.400 make_dense_data 4890 16.6 2.746 2.746 3.356 3.356 xc_functional_eval 117 13.5 0.002 0.002 3.321 3.321 pbe_lda_eval 117 14.5 3.319 3.319 3.319 3.319 make_full_single_inverse 14 9.8 0.002 0.002 3.055 3.055 qs_create_task_list 11 7.9 0.000 0.000 3.014 3.014 generate_qs_task_list 11 8.9 2.109 2.109 3.014 3.014 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 3.012 3.012 pw_integral_ab_c1d_c1d_gs 117 11.5 2.889 2.889 2.889 2.889 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.746 2.746 apply_single 120 13.8 0.001 0.001 2.746 2.746 dbcsr_complete_redistribute 323 11.8 1.232 1.232 2.502 2.502 dbcsr_make_images_dense 3364 14.9 0.016 0.016 2.375 2.375 cp_fm_cholesky_invert 14 10.8 2.235 2.235 2.235 2.235 qs_ot_get_p 120 10.5 0.002 0.002 1.955 1.955 arnoldi_generalized_ev 14 10.8 0.000 0.000 1.928 1.928 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.877 1.877 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.034 1.856 1.856 cp_fm_cholesky_decompose 28 10.5 1.822 1.822 1.822 1.822 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.797 1.797 dbcsr_finalize 4628 13.9 0.160 0.160 1.768 1.768 pw_copy 1755 13.0 1.709 1.709 1.709 1.709 gev_build_subspace 23 11.5 0.011 0.011 1.699 1.699 pw_derive 1053 13.8 1.666 1.666 1.666 1.666 calculate_dm_sparse 117 9.7 0.001 0.001 1.648 1.648 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.625 1.625 dbcsr_dot 1125 12.2 1.553 1.553 1.562 1.562 fft_wrap_pw1pw2_70 234 13.2 0.059 0.059 1.536 1.536 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.492 1.492 dbcsr_sym_matrix_vector_mult_l 1269 13.5 1.476 1.476 1.485 1.485 build_core_ppl_forces 11 5.9 1.399 1.399 1.399 1.399 build_overlap_matrix_low 22 6.9 1.198 1.198 1.368 1.368 dbcsr_merge_all 4098 15.1 0.718 0.718 1.291 1.291 build_kinetic_matrix_low 22 6.9 1.144 1.144 1.271 1.271 dbcsr_make_undense 1526 14.1 0.957 0.957 1.090 1.090 dbcsr_make_dense 1526 14.1 0.006 0.006 1.075 1.075 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.031 1.031 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.019 1.019 pw_copy_from_array 1053 15.2 1.003 1.003 1.003 1.003 evaluate_core_matrix_traces 117 8.5 0.001 0.001 1.001 1.001 calculate_ptrace_kp 234 9.5 0.001 0.001 1.001 1.001 pw_axpy 1170 12.0 0.851 0.851 0.851 0.851 qs_ot_p2m_diag 19 11.0 0.062 0.062 0.824 0.824 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.818 0.818 qs_init_subsys 1 2.0 0.001 0.001 0.794 0.794 pw_poisson_set 118 11.5 0.003 0.003 0.787 0.787 qs_env_setup 1 3.0 0.000 0.000 0.780 0.780 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.780 0.780 pw_env_rebuild 1 5.0 0.000 0.000 0.780 0.780 pw_grid_setup 4 6.0 0.000 0.000 0.778 0.778 pw_grid_setup_internal 4 7.0 0.013 0.013 0.778 0.778 dbcsr_sort_indices 6887 16.5 0.750 0.750 0.750 0.750 compute_matrix_w 11 5.9 0.000 0.000 0.737 0.737 calculate_w_matrix_ot 11 6.9 0.012 0.012 0.737 0.737 dbcsr_add_d 1795 13.1 0.003 0.003 0.712 0.712 dbcsr_add_anytype 1795 14.1 0.258 0.258 0.709 0.709 pw_grid_sort 4 8.0 0.517 0.517 0.699 0.699 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.678 0.678 pw_copy_to_array 947 14.5 0.658 0.658 0.658 0.658 make_basis_sm 14 9.3 0.001 0.001 0.648 0.648 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.647 0.647 quick_finalize 4380 16.4 0.058 0.058 0.624 0.624 dbcsr_special_finalize 4070 15.5 0.010 0.010 0.620 0.620 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.599 0.599 cp_fm_diag_elpa_base 19 14.0 0.582 0.582 0.598 0.598 fft_wrap_pw1pw2_30 234 13.2 0.027 0.027 0.591 0.591 calculate_rho_core 11 7.9 0.303 0.303 0.587 0.587 dbcsr_iterator_start 35258 15.3 0.532 0.532 0.567 0.567 transfer_pw2rs 479 13.4 0.003 0.003 0.552 0.552 build_core_ppl 11 7.9 0.535 0.535 0.535 0.535 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.353 0.353 0.529 0.529 transfer_fm_to_dbcsr 14 9.8 0.001 0.001 0.526 0.526 grid_create_task_list 11 9.9 0.510 0.510 0.510 0.510 transfer_rs2pw 479 10.8 0.006 0.006 0.507 0.507 dbcsr_iterator_stop 35258 15.3 0.488 0.488 0.502 0.502 reorthogonalize_vectors 10 9.0 0.000 0.000 0.474 0.474 transfer_pw2rs_200 128 14.1 0.439 0.439 0.439 0.439 pw_zero 585 13.0 0.409 0.409 0.409 0.409 distribute_tasks 11 9.9 0.395 0.395 0.395 0.395 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.394 0.394 mp_alltoall_d11v 1899 13.8 0.394 0.394 0.394 0.394 transfer_rs2pw_200 128 11.7 0.387 0.387 0.387 0.387 ot_scf_init 14 7.8 0.002 0.002 0.374 0.374 parallel_gemm_fm_cosma 96 8.9 0.372 0.372 0.372 0.372 cp_fm_uplo_to_full 47 13.4 0.353 0.353 0.353 0.353 dbcsr_set 7009 14.0 0.005 0.005 0.350 0.350 dbcsr_zero 7009 15.0 0.345 0.345 0.345 0.345 dbcsr_create_new 25633 14.8 0.284 0.284 0.320 0.320 dbcsr_desymmetrize_deep 143 11.8 0.152 0.152 0.315 0.315 dbcsr_data_copy_aa2 322 15.1 0.300 0.300 0.300 0.300 dbcsr_work_destroy_all 8478 15.8 0.186 0.186 0.292 0.292 dbcsr_reserve_blocks 1093 14.3 0.251 0.251 0.289 0.289 dbcsr_data_new 194713 15.4 0.288 0.288 0.288 0.288 dbcsr_make_index_list 4070 14.5 0.277 0.277 0.277 0.277 copy_fm_to_dbcsr_bc 180 11.8 0.111 0.111 0.274 0.274 dbcsr_make_untransposed_blocks 2481 13.4 0.227 0.227 0.273 0.273 fft_wrap_pw1pw2_10 234 13.2 0.006 0.006 0.270 0.270 calculate_first_density_matrix 1 7.0 0.000 0.000 0.250 0.250 dbcsr_add_wm_from_matrix 446 13.1 0.183 0.183 0.229 0.229 dbcsr_work_create 8478 14.9 0.088 0.088 0.224 0.224 qs_ot_p2m_taylor 101 11.6 0.001 0.001 0.223 0.223 copy_dbcsr_to_fm_bc 143 11.8 0.213 0.213 0.221 0.221 build_core_ppnl_forces 11 5.9 0.209 0.209 0.209 0.209 tree_to_linear_d 323 14.8 0.207 0.207 0.207 0.207 build_neighbor_lists_sab_all 11 7.9 0.205 0.205 0.205 0.205 arnoldi_normal_ev 134 12.4 0.003 0.003 0.186 0.186 dbcsr_data_release 257153 16.0 0.182 0.182 0.182 0.182 sort_shells 4 9.0 0.181 0.181 0.181 0.181 dbcsr_new_transposed 836 13.4 0.041 0.041 0.170 0.170 ------------------------------------------------------------------------------- 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 0.031 0.044 107.201 107.201 qs_mol_dyn_low 1 2.0 0.004 0.010 106.926 106.932 qs_forces 11 3.9 0.002 0.003 106.881 106.883 qs_energies 11 4.9 0.001 0.002 98.953 98.958 scf_env_do_scf 11 5.9 0.001 0.007 92.414 92.415 velocity_verlet 10 3.0 0.001 0.003 84.319 84.320 scf_env_do_scf_inner_loop 106 6.8 0.005 0.026 82.986 82.986 rebuild_ks_matrix 117 8.5 0.001 0.001 55.030 55.142 qs_ks_build_kohn_sham_matrix 117 9.5 0.031 0.038 55.029 55.142 qs_ks_update_qs_env 120 7.8 0.002 0.003 48.826 48.925 sum_up_and_integrate 117 10.5 0.009 0.013 35.176 35.210 integrate_v_rspace 117 11.5 0.007 0.009 35.099 35.153 qs_rho_update_rho_low 117 7.9 0.001 0.001 34.362 34.369 calculate_rho_elec 117 8.9 0.052 0.056 34.361 34.368 grid_integrate_task_list 117 12.5 25.887 26.724 25.887 26.724 grid_collocate_task_list 117 9.9 24.402 25.602 24.402 25.602 fft_wrap_pw1pw2 2000 12.9 0.043 0.056 16.189 17.143 fft_wrap_pw1pw2_200 1298 14.3 0.491 0.604 14.956 15.626 qs_vxc_create 117 10.5 0.004 0.005 14.619 14.771 xc_vxc_pw_create 117 11.5 0.131 0.162 14.615 14.766 fft3d_ps 2000 14.9 5.126 6.239 12.804 14.650 dbcsr_multiply_generic 2035 12.5 0.081 0.091 12.754 12.993 density_rs2pw 117 9.9 0.008 0.008 9.446 10.925 xc_pw_derive 702 13.5 0.010 0.012 9.527 10.300 mp_alltoall_z22v 2000 16.9 6.754 9.718 6.754 9.718 qs_scf_new_mos 106 7.8 0.001 0.001 9.639 9.715 qs_scf_loop_do_ot 106 8.8 0.001 0.001 9.638 9.714 multiply_cannon 2035 13.5 0.147 0.170 9.044 9.657 init_scf_loop 14 6.8 0.001 0.001 9.404 9.404 ot_scf_mini 106 9.8 0.002 0.003 9.054 9.132 multiply_cannon_loop 2035 14.5 0.069 0.073 8.484 8.992 xc_rho_set_and_dset_create 117 12.5 0.139 0.164 8.007 8.243 transfer_rs2pw 479 10.8 0.009 0.009 6.645 8.166 mp_waitall_1 142145 16.6 7.063 8.026 7.063 8.026 potential_pw2rs 117 12.5 0.009 0.011 7.255 7.317 mp_waitany 9728 13.9 5.229 7.133 5.229 7.133 xc_pw_divergence 117 12.5 0.004 0.005 6.179 6.723 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.308 6.322 transfer_rs2pw_200 128 11.7 0.569 0.649 4.658 6.181 x_to_yz 936 16.2 0.460 0.615 3.976 5.670 transfer_pw2rs 479 13.4 0.007 0.008 5.609 5.636 multiply_cannon_metrocomm3 16280 15.5 0.030 0.031 4.522 5.588 ot_mini 106 10.8 0.001 0.001 5.388 5.468 init_scf_run 11 5.9 0.000 0.000 4.900 4.904 scf_env_initial_rho_setup 11 6.9 0.000 0.005 4.900 4.901 yz_to_x 830 15.8 0.373 0.508 3.592 4.701 wfi_extrapolate 11 7.9 0.001 0.002 4.160 4.160 transfer_pw2rs_200 128 14.1 1.093 1.300 3.198 3.391 qs_ot_get_derivative 106 11.8 0.001 0.001 3.244 3.321 multiply_cannon_multrec 16280 15.5 2.802 3.299 2.811 3.307 xc_functional_eval 117 13.5 0.003 0.004 2.706 2.914 pbe_lda_eval 117 14.5 2.704 2.911 2.704 2.911 mp_alltoall_d11v 2144 13.6 2.210 2.676 2.210 2.676 prepare_preconditioner 14 7.8 0.000 0.000 2.535 2.552 make_preconditioner 14 8.8 0.000 0.000 2.535 2.552 make_m2s 4070 13.5 0.040 0.043 2.379 2.495 rs_gather_matrices 117 12.5 0.057 0.065 1.924 2.393 multiply_cannon_metrocomm4 14245 15.5 0.029 0.031 0.912 2.366 mp_irecv_dv 42207 16.1 0.882 2.318 0.882 2.318 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.082 2.201 apply_single 120 13.8 0.000 0.001 2.081 2.201 make_images 4070 14.5 0.101 0.106 2.018 2.115 ot_diis_step 106 11.8 0.005 0.006 2.110 2.111 transfer_pw2rs_70 117 14.5 0.626 0.822 1.862 2.059 mp_sum_d 3833 11.6 1.090 1.659 1.090 1.659 qs_ot_get_derivative_taylor 89 12.9 0.002 0.003 1.550 1.631 mp_sendrecv_dv 10881 12.9 1.484 1.601 1.484 1.601 pw_copy 1755 13.0 1.114 1.566 1.114 1.566 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.477 1.565 pw_derive 1053 13.8 1.012 1.546 1.012 1.546 transfer_rs2pw_70 117 11.9 0.369 0.465 1.473 1.497 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.436 1.439 pw_poisson_solve 117 10.5 0.003 0.003 1.014 1.367 pw_gather_p 947 14.5 1.005 1.354 1.005 1.354 make_full_single_inverse 14 9.8 0.001 0.002 1.282 1.299 qs_ot_get_p 120 10.5 0.001 0.002 1.152 1.263 pw_scatter_p 1053 15.2 1.140 1.259 1.140 1.259 make_full_inverse_cholesky 14 9.8 0.000 0.001 1.182 1.201 mp_sum_l 9540 13.6 0.902 1.170 0.902 1.170 make_images_data 4070 15.5 0.031 0.036 1.022 1.153 fft_wrap_pw1pw2_70 234 13.2 0.026 0.037 0.908 1.145 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.036 1.040 hybrid_alltoall_any 4213 16.4 0.049 0.142 0.875 0.985 pw_poisson_set 118 11.5 0.003 0.004 0.591 0.945 build_core_ppl_forces 11 5.9 0.801 0.895 0.801 0.895 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.837 0.886 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.705 0.778 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.646 0.722 qs_ot_get_orbitals 106 10.8 0.000 0.001 0.693 0.707 cp_fm_cholesky_invert 14 10.8 0.681 0.693 0.681 0.693 calculate_dm_sparse 117 9.7 0.000 0.001 0.661 0.672 mp_irecv_dm3 1536 13.9 0.254 0.657 0.254 0.657 rs_grid_zero 139 14.6 0.406 0.602 0.406 0.602 mp_allgather_i34 2035 14.5 0.268 0.593 0.268 0.593 pw_axpy 1170 12.0 0.472 0.592 0.472 0.592 calculate_rho_core 11 7.9 0.014 0.017 0.505 0.576 make_images_pack 4070 15.5 0.416 0.543 0.424 0.551 pw_copy_to_array 947 14.5 0.376 0.535 0.376 0.535 make_basis_sm 14 9.3 0.001 0.001 0.502 0.506 mp_isendrecv_dv 10881 15.5 0.283 0.495 0.283 0.495 transfer_pw2rs_30 117 14.5 0.151 0.173 0.460 0.494 arnoldi_generalized_ev 14 10.8 0.000 0.000 0.468 0.471 make_images_sizes 4070 15.5 0.004 0.004 0.352 0.468 dbcsr_sym_matrix_vector_mult 1269 12.5 0.013 0.017 0.460 0.468 dbcsr_dot 1125 12.2 0.090 0.106 0.364 0.467 mp_alltoall_i44 4070 16.5 0.348 0.465 0.348 0.465 parallel_gemm_fm_cosma 96 8.9 0.446 0.451 0.446 0.451 build_overlap_matrix_low 22 6.9 0.407 0.432 0.413 0.439 transfer_rs2pw_30 117 11.9 0.093 0.104 0.418 0.437 pw_copy_from_array 1053 15.2 0.296 0.424 0.296 0.424 gev_build_subspace 23 11.5 0.003 0.004 0.423 0.423 build_kinetic_matrix_low 22 6.9 0.382 0.411 0.387 0.417 qs_ot_get_derivative_diag 17 12.0 0.000 0.001 0.392 0.410 dbcsr_complete_redistribute 323 11.8 0.070 0.079 0.357 0.395 copy_dbcsr_to_fm 143 10.8 0.003 0.004 0.344 0.385 cp_fm_cholesky_decompose 28 10.5 0.377 0.384 0.377 0.384 build_core_ppl 11 7.9 0.316 0.369 0.316 0.369 mp_alltoall_i22 633 13.6 0.254 0.343 0.254 0.343 dbcsr_make_dense_low 6572 15.7 0.024 0.025 0.303 0.336 rs_scatter_matrices 128 9.9 0.064 0.088 0.274 0.334 dbcsr_make_images_dense 3364 14.9 0.019 0.020 0.289 0.322 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.316 0.317 pw_zero 585 13.0 0.226 0.303 0.226 0.303 integrate_v_core_rspace 11 7.9 0.013 0.016 0.272 0.302 make_dense_data 6572 16.7 0.242 0.274 0.269 0.301 ot_scf_init 14 7.8 0.001 0.001 0.294 0.295 reorthogonalize_vectors 10 9.0 0.000 0.000 0.288 0.291 pw_integral_ab_c1d_c1d_gs 117 11.5 0.085 0.095 0.174 0.288 calculate_first_density_matrix 1 7.0 0.000 0.000 0.259 0.272 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.260 0.261 fft_wrap_pw1pw2_30 234 13.2 0.006 0.008 0.196 0.259 dbcsr_sym_matrix_vector_mult_l 1269 13.5 0.216 0.250 0.218 0.252 mp_sum_dv 7068 14.3 0.203 0.249 0.203 0.249 copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.209 0.247 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.240 0.241 calculate_ecore_overlap 22 5.9 0.000 0.001 0.144 0.240 cp_fm_diag_elpa_base 19 14.0 0.236 0.237 0.238 0.239 multiply_cannon_metrocomm1 16280 15.5 0.015 0.015 0.087 0.220 qs_create_task_list 11 7.9 0.000 0.001 0.194 0.210 generate_qs_task_list 11 8.9 0.072 0.085 0.193 0.209 arnoldi_normal_ev 134 12.4 0.003 0.003 0.187 0.199 dbcsr_desymmetrize_deep 143 11.8 0.013 0.016 0.161 0.196 compute_matrix_w 11 5.9 0.000 0.000 0.181 0.183 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.181 0.183 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.154 0.169 build_core_ppnl_forces 11 5.9 0.133 0.147 0.133 0.147 arnoldi_extremal 120 11.5 0.002 0.002 0.128 0.139 dbcsr_copy 4760 12.9 0.072 0.094 0.101 0.122 buffer_matrices_ensure_size 4070 14.5 0.049 0.122 0.049 0.122 multiply_cannon_metrocomm2 12210 15.5 0.024 0.030 0.084 0.120 pw_multiply_with 117 11.5 0.088 0.116 0.088 0.116 distribute_tasks 11 9.9 0.018 0.020 0.102 0.113 transfer_dbcsr_to_fm 14 10.8 0.000 0.001 0.106 0.112 dbcsr_rep_row_to_rep_col_vec 1269 13.5 0.010 0.011 0.091 0.112 build_subspace 137 13.3 0.003 0.003 0.111 0.111 dbcsr_new_transposed 836 13.4 0.007 0.008 0.085 0.109 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64PBE", label="w64PBE", y=165.06, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64PBE", label="w64PBE", y=107.201, 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=68.067, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=33.993, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.475, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_s", label="fft3d_s", y=17.166, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=12.883, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.476, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_waitany", label="mp_waitany", 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=37.81699999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=24.402, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=25.887, 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="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.049, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=6.754, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.063, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_waitany", label="mp_waitany", y=5.229, 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 0.031 0.031 424.317 424.317 qs_mol_dyn_low 1 2.0 0.004 0.004 421.816 421.816 qs_forces 11 3.9 0.002 0.002 421.774 421.774 qs_energies 11 4.9 0.001 0.001 388.551 388.551 scf_env_do_scf 11 5.9 0.002 0.002 362.607 362.607 velocity_verlet 10 3.0 0.002 0.002 339.448 339.448 scf_env_do_scf_inner_loop 106 6.8 0.020 0.020 327.633 327.633 rebuild_ks_matrix 117 8.5 0.001 0.001 241.719 241.719 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 241.719 241.719 qs_ks_update_qs_env 119 7.8 0.002 0.002 214.627 214.627 fft_wrap_pw1pw2 3053 12.6 0.061 0.061 172.024 172.024 fft_wrap_pw1pw2_400 1649 13.9 24.553 24.553 163.130 163.130 qs_rho_update_rho_low 117 7.9 0.002 0.002 136.404 136.404 calculate_rho_elec 234 8.9 9.398 9.398 136.402 136.402 qs_vxc_create 117 10.5 0.003 0.003 133.122 133.122 xc_vxc_pw_create 117 11.5 5.506 5.506 133.119 133.119 fft3d_s 3054 14.6 83.659 83.659 83.673 83.673 sum_up_and_integrate 117 10.5 0.006 0.006 82.844 82.844 integrate_v_rspace 234 11.5 0.222 0.222 82.425 82.425 xc_pw_derive 702 13.5 0.008 0.008 76.274 76.274 xc_rho_set_and_dset_create 117 12.5 3.807 3.807 73.695 73.695 grid_collocate_task_list 234 9.9 71.612 71.612 71.612 71.612 density_rs2pw 234 9.9 0.014 0.014 55.393 55.393 xc_pw_divergence 117 12.5 0.004 0.004 53.292 53.292 grid_integrate_task_list 234 12.5 50.417 50.417 50.417 50.417 pw_scatter_s 1521 15.1 35.254 35.254 35.254 35.254 init_scf_loop 13 6.8 0.001 0.001 34.839 34.839 xc_functional_eval 234 13.5 0.004 0.004 33.088 33.088 libxc_spin_unpolarized_eval 234 14.5 33.078 33.078 33.084 33.084 potential_pw2rs 234 12.5 0.571 0.571 31.786 31.786 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 28.042 28.042 pw_gather_s 1532 14.1 19.158 19.158 19.158 19.158 dbcsr_multiply_generic 2100 12.6 0.233 0.233 18.479 18.479 init_scf_run 11 5.9 0.000 0.000 16.593 16.593 scf_env_initial_rho_setup 11 6.9 0.001 0.001 16.592 16.592 qs_scf_new_mos 106 7.8 0.001 0.001 16.314 16.314 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.312 16.312 wfi_extrapolate 11 7.9 0.001 0.001 15.020 15.020 ot_scf_mini 106 9.8 0.003 0.003 14.947 14.947 pw_poisson_solve 117 10.5 0.003 0.003 12.098 12.098 make_m2s 4200 13.6 0.047 0.047 10.732 10.732 ot_mini 106 10.8 0.001 0.001 9.595 9.595 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.434 8.434 make_images 4200 14.6 1.960 1.960 8.244 8.244 prepare_preconditioner 13 7.8 0.000 0.000 7.671 7.671 make_preconditioner 13 8.8 0.000 0.000 7.671 7.671 pw_integral_ab_c1d_c1d_gs 117 11.5 7.648 7.648 7.648 7.648 pw_derive 1053 13.8 6.213 6.213 6.213 6.213 qs_ot_get_derivative 106 11.8 0.001 0.001 6.168 6.168 fft_wrap_pw1pw2_140 468 13.2 0.315 0.315 5.937 5.937 pw_copy_from_array 1521 15.1 5.794 5.794 5.794 5.794 pw_copy 2223 13.1 5.654 5.654 5.654 5.654 make_images_data 4200 15.6 0.033 0.033 5.462 5.462 hybrid_alltoall_any 4338 16.5 5.319 5.319 5.461 5.461 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.177 5.177 dbcsr_copy 4666 12.8 0.273 0.273 5.020 5.020 dbcsr_copy_into_existing 22 7.9 4.724 4.724 4.724 4.724 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.422 4.422 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.331 4.331 multiply_cannon 2100 13.6 0.299 0.299 3.860 3.860 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.762 3.762 ot_diis_step 106 11.8 0.005 0.005 3.414 3.414 multiply_cannon_loop 2100 14.6 0.053 0.053 3.318 3.318 pw_poisson_set 118 11.5 0.003 0.003 3.292 3.292 multiply_cannon_multrec 2100 15.6 3.195 3.195 3.265 3.265 pw_axpy 1638 11.7 3.167 3.167 3.167 3.167 dbcsr_make_dense_low 5108 15.7 0.032 0.032 3.045 3.045 make_dense_data 5108 16.7 2.417 2.417 3.002 3.002 pw_copy_to_array 1532 14.1 2.984 2.984 2.984 2.984 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.861 2.861 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.842 2.842 make_full_single_inverse 13 9.8 0.002 0.002 2.779 2.779 transfer_pw2rs 947 13.5 0.007 0.007 2.714 2.714 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.656 2.656 apply_single 119 13.8 0.001 0.001 2.656 2.656 dbcsr_complete_redistribute 312 11.8 1.159 1.159 2.655 2.655 transfer_rs2pw 947 10.9 0.014 0.014 2.505 2.505 qs_init_subsys 1 2.0 0.001 0.001 2.399 2.399 qs_env_setup 1 3.0 0.000 0.000 2.385 2.385 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.385 2.385 pw_env_rebuild 1 5.0 0.000 0.000 2.385 2.385 pw_grid_setup 4 6.0 0.000 0.000 2.383 2.383 pw_grid_setup_internal 4 7.0 0.038 0.038 2.383 2.383 dbcsr_finalize 4788 14.0 0.206 0.206 2.215 2.215 qs_create_task_list 11 7.9 0.000 0.000 2.215 2.215 generate_qs_task_list 11 8.9 1.431 1.431 2.214 2.214 transfer_pw2rs_400 245 14.3 2.179 2.179 2.179 2.179 pw_grid_sort 4 8.0 1.614 1.614 2.170 2.170 dbcsr_make_images_dense 3508 14.9 0.016 0.016 2.104 2.104 fft_wrap_pw1pw2_50 468 13.2 0.199 0.199 2.099 2.099 calculate_rho_core 11 7.9 0.796 0.796 2.022 2.022 transfer_rs2pw_400 245 11.8 1.955 1.955 1.955 1.955 cp_fm_cholesky_invert 13 10.8 1.936 1.936 1.936 1.936 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.919 1.919 qs_ot_get_p 119 10.6 0.002 0.002 1.880 1.880 arnoldi_generalized_ev 13 10.8 0.000 0.000 1.731 1.731 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.696 1.696 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.691 1.691 dbcsr_merge_all 4261 15.2 1.124 1.124 1.676 1.676 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 1.670 1.670 calculate_dm_sparse 117 9.7 0.001 0.001 1.581 1.581 gev_build_subspace 22 11.5 0.010 0.010 1.530 1.530 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.503 1.503 dbcsr_dot 1134 12.2 1.487 1.487 1.495 1.495 dbcsr_sym_matrix_vector_mult_l 1206 13.5 1.325 1.325 1.336 1.336 pw_zero 702 12.6 1.319 1.319 1.319 1.319 cp_fm_cholesky_decompose 26 10.6 1.243 1.243 1.243 1.243 build_core_ppl_forces 11 5.9 1.157 1.157 1.157 1.157 build_overlap_matrix_low 22 6.9 1.034 1.034 1.149 1.149 build_kinetic_matrix_low 22 6.9 0.972 0.972 1.072 1.072 dbcsr_make_undense 1600 14.2 0.933 0.933 1.065 1.065 dbcsr_make_dense 1600 14.2 0.006 0.006 0.991 0.991 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 0.949 0.949 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.948 0.948 calculate_ptrace_kp 234 9.5 0.001 0.001 0.947 0.947 compute_matrix_w 11 5.9 0.000 0.000 0.806 0.806 calculate_w_matrix_ot 11 6.9 0.012 0.012 0.806 0.806 fft_wrap_pw1pw2_20 468 13.2 0.036 0.036 0.798 0.798 qs_ot_p2m_diag 19 11.0 0.061 0.061 0.781 0.781 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.741 0.741 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.726 0.726 dbcsr_add_d 1902 13.1 0.003 0.003 0.711 0.711 dbcsr_add_anytype 1902 14.1 0.243 0.243 0.709 0.709 dbcsr_sort_indices 6981 16.6 0.692 0.692 0.692 0.692 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.619 0.619 pw_scale 585 11.9 0.617 0.617 0.617 0.617 quick_finalize 4507 16.5 0.056 0.056 0.573 0.573 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.570 0.570 cp_fm_diag_elpa_base 19 14.0 0.554 0.554 0.570 0.570 dbcsr_special_finalize 4200 15.6 0.009 0.009 0.567 0.567 sort_shells 4 9.0 0.556 0.556 0.556 0.556 dbcsr_iterator_start 35388 15.4 0.512 0.512 0.539 0.539 make_basis_sm 13 9.4 0.001 0.001 0.525 0.525 grid_create_task_list 11 9.9 0.507 0.507 0.507 0.507 dbcsr_iterator_stop 35388 15.4 0.481 0.481 0.492 0.492 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.469 0.469 dbcsr_create_new 26164 14.9 0.424 0.424 0.459 0.459 build_core_ppl 11 7.9 0.456 0.456 0.456 0.456 transfer_rs2pw_140 234 11.9 0.432 0.432 0.432 0.432 transfer_pw2rs_140 234 14.5 0.429 0.429 0.429 0.429 ------------------------------------------------------------------------------- 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 0.049 0.061 225.044 225.044 qs_mol_dyn_low 1 2.0 0.003 0.006 224.635 224.640 qs_forces 11 3.9 0.002 0.002 224.591 224.592 qs_energies 11 4.9 0.001 0.002 204.497 204.499 scf_env_do_scf 11 5.9 0.001 0.006 195.607 195.608 velocity_verlet 10 3.0 0.001 0.003 180.129 180.130 scf_env_do_scf_inner_loop 106 6.8 0.004 0.025 177.774 177.774 rebuild_ks_matrix 117 8.5 0.000 0.001 145.707 145.752 qs_ks_build_kohn_sham_matrix 117 9.5 0.031 0.035 145.706 145.752 qs_ks_update_qs_env 119 7.8 0.002 0.002 126.825 126.869 sum_up_and_integrate 117 10.5 0.011 0.014 71.458 71.516 integrate_v_rspace 234 11.5 0.014 0.016 71.190 71.311 qs_rho_update_rho_low 117 7.9 0.001 0.002 65.182 65.185 calculate_rho_elec 234 8.9 0.298 0.309 65.181 65.183 fft_wrap_pw1pw2 3053 12.6 0.066 0.079 61.253 65.035 qs_vxc_create 117 10.5 0.005 0.006 63.878 64.358 xc_vxc_pw_create 117 11.5 0.319 0.417 63.874 64.354 fft_wrap_pw1pw2_400 1649 13.9 2.092 3.289 56.128 60.649 fft3d_ps 3053 14.6 21.597 25.610 46.726 51.737 grid_integrate_task_list 234 12.5 44.964 46.092 44.964 46.092 xc_rho_set_and_dset_create 117 12.5 0.369 0.507 43.909 45.775 grid_collocate_task_list 234 9.9 35.456 36.451 35.456 36.451 xc_pw_derive 702 13.5 0.013 0.015 28.289 32.472 xc_functional_eval 234 13.5 0.004 0.006 29.399 31.299 libxc_spin_unpolarized_eval 234 14.5 29.387 31.288 29.395 31.295 density_rs2pw 234 9.9 0.016 0.018 28.272 29.780 mp_alltoall_z22v 3053 16.6 20.414 29.689 20.414 29.689 potential_pw2rs 234 12.5 0.027 0.029 24.267 24.381 xc_pw_divergence 117 12.5 0.005 0.007 19.043 22.616 yz_to_x 1532 15.1 2.474 3.394 13.226 19.324 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 18.958 18.963 init_scf_loop 13 6.8 0.000 0.001 17.814 17.815 x_to_yz 1521 16.1 2.177 2.726 11.839 15.904 transfer_pw2rs 947 13.5 0.015 0.017 14.040 14.083 mp_waitany 35424 14.1 10.232 12.961 10.232 12.961 transfer_rs2pw 947 10.9 0.019 0.021 10.782 11.802 dbcsr_multiply_generic 2100 12.6 0.067 0.071 9.806 9.894 transfer_pw2rs_400 245 14.3 3.094 3.852 8.304 9.043 pw_gather_p 1532 14.1 5.530 8.936 5.530 8.936 qs_scf_new_mos 106 7.8 0.001 0.001 7.604 7.651 qs_scf_loop_do_ot 106 8.8 0.001 0.001 7.603 7.650 transfer_rs2pw_400 245 11.8 2.341 2.911 6.650 7.613 mp_waitall_1 152250 16.6 6.222 7.330 6.222 7.330 init_scf_run 11 5.9 0.000 0.000 7.233 7.236 scf_env_initial_rho_setup 11 6.9 0.000 0.004 7.232 7.233 ot_scf_mini 106 9.8 0.002 0.002 7.146 7.190 multiply_cannon 2100 13.6 0.126 0.133 6.835 7.144 multiply_cannon_loop 2100 14.6 0.064 0.068 6.353 6.579 wfi_extrapolate 11 7.9 0.001 0.001 6.577 6.577 fft_wrap_pw1pw2_140 468 13.2 0.086 0.098 4.375 5.780 pw_scatter_p 1521 15.1 4.037 4.479 4.037 4.479 ot_mini 106 10.8 0.001 0.001 4.276 4.324 transfer_pw2rs_140 234 14.5 0.842 1.052 3.595 4.223 pw_derive 1053 13.8 3.217 4.158 3.217 4.158 pw_poisson_solve 117 10.5 0.003 0.004 3.493 4.155 multiply_cannon_metrocomm3 16800 15.6 0.029 0.030 3.258 3.650 pw_copy 2223 13.1 2.955 3.481 2.955 3.481 mp_alltoall_d11v 2347 13.5 2.258 3.406 2.258 3.406 mp_sum_d 3893 11.5 2.016 3.288 2.016 3.288 rs_gather_matrices 234 12.5 0.084 0.109 1.907 3.041 pw_poisson_set 118 11.5 0.006 0.007 2.140 2.802 qs_ot_get_derivative 106 11.8 0.001 0.001 2.618 2.663 multiply_cannon_multrec 16800 15.6 2.252 2.469 2.258 2.476 transfer_rs2pw_140 234 11.9 0.745 0.929 2.294 2.361 rs_grid_zero 490 15.3 1.670 2.172 1.670 2.172 pw_copy_to_array 1532 14.1 1.608 2.038 1.608 2.038 make_m2s 4200 13.6 0.036 0.038 1.939 2.003 transfer_pw2rs_50 234 14.5 0.426 0.495 1.643 1.920 prepare_preconditioner 13 7.8 0.000 0.000 1.896 1.903 make_preconditioner 13 8.8 0.000 0.000 1.896 1.902 mp_irecv_dm3 4768 14.1 0.778 1.716 0.778 1.716 make_images 4200 14.6 0.095 0.097 1.625 1.681 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 1.620 1.674 apply_single 119 13.8 0.000 0.000 1.620 1.674 ot_diis_step 106 11.8 0.003 0.004 1.636 1.636 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.507 1.508 mp_sendrecv_dv 14508 12.9 1.452 1.500 1.452 1.500 pw_copy_from_array 1521 15.1 1.076 1.481 1.076 1.481 mp_irecv_dv 65702 15.5 0.734 1.450 0.734 1.450 multiply_cannon_metrocomm4 14700 15.6 0.029 0.030 0.642 1.394 pw_axpy 1638 11.7 1.189 1.386 1.189 1.386 transfer_rs2pw_50 234 11.9 0.263 0.300 1.351 1.385 qs_ot_get_derivative_taylor 89 12.9 0.002 0.002 1.287 1.326 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.035 1.101 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.996 1.041 make_images_data 4200 15.6 0.030 0.033 0.848 1.014 qs_ot_get_p 119 10.6 0.001 0.001 0.912 0.978 pw_integral_ab_c1d_c1d_gs 117 11.5 0.333 0.375 0.680 0.966 make_full_single_inverse 13 9.8 0.001 0.001 0.951 0.957 pw_zero 702 12.6 0.732 0.952 0.732 0.952 make_full_inverse_cholesky 13 9.8 0.000 0.000 0.892 0.910 calculate_rho_core 11 7.9 0.034 0.044 0.802 0.848 hybrid_alltoall_any 4338 16.5 0.039 0.088 0.727 0.835 mp_sum_l 9876 13.7 0.657 0.804 0.657 0.804 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.001 0.727 0.729 fft_wrap_pw1pw2_50 468 13.2 0.024 0.029 0.524 0.704 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.606 0.629 build_core_ppl_forces 11 5.9 0.492 0.563 0.492 0.563 cp_fm_cholesky_invert 13 10.8 0.540 0.547 0.540 0.547 qs_ot_get_orbitals 106 10.8 0.000 0.001 0.541 0.547 calculate_dm_sparse 117 9.7 0.000 0.000 0.515 0.523 build_core_hamiltonian_matrix 11 6.9 0.001 0.005 0.456 0.521 rs_scatter_matrices 256 9.9 0.108 0.138 0.448 0.510 transfer_pw2rs_20 234 14.5 0.166 0.196 0.484 0.504 transfer_rs2pw_20 234 11.9 0.103 0.120 0.468 0.481 integrate_v_core_rspace 11 7.9 0.028 0.037 0.398 0.438 mp_allgather_i34 2100 14.6 0.180 0.423 0.180 0.423 mp_isendrecv_dv 14508 15.5 0.259 0.405 0.259 0.405 make_images_pack 4200 15.6 0.317 0.386 0.324 0.394 dbcsr_sym_matrix_vector_mult 1206 12.5 0.013 0.015 0.380 0.383 arnoldi_generalized_ev 13 10.8 0.000 0.000 0.380 0.382 gev_build_subspace 22 11.5 0.002 0.004 0.348 0.349 build_overlap_matrix_low 22 6.9 0.320 0.338 0.325 0.343 make_images_sizes 4200 15.6 0.003 0.004 0.253 0.338 mp_alltoall_i44 4200 16.6 0.249 0.335 0.249 0.335 build_kinetic_matrix_low 22 6.9 0.307 0.331 0.311 0.335 pw_scale 585 11.9 0.225 0.333 0.225 0.333 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.321 0.331 pw_multiply_with 117 11.5 0.253 0.329 0.253 0.329 dbcsr_dot 1134 12.2 0.073 0.081 0.253 0.308 make_basis_sm 13 9.4 0.000 0.000 0.287 0.290 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.277 0.278 dbcsr_make_dense_low 6862 15.8 0.024 0.024 0.253 0.277 cp_fm_cholesky_decompose 26 10.6 0.270 0.276 0.270 0.276 dbcsr_complete_redistribute 312 11.8 0.049 0.054 0.245 0.275 dbcsr_make_images_dense 3508 14.9 0.018 0.019 0.248 0.273 parallel_gemm_fm_cosma 95 8.9 0.266 0.270 0.266 0.270 copy_dbcsr_to_fm 138 10.8 0.002 0.003 0.231 0.264 build_core_ppl 11 7.9 0.205 0.245 0.205 0.245 make_dense_data 6862 16.8 0.192 0.216 0.220 0.243 cp_dbcsr_syevd 19 12.0 0.001 0.001 0.230 0.230 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64SCAN", label="w64SCAN", y=424.317, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64SCAN", label="w64SCAN", y=225.044, 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=150.29700000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft3d_s", label="fft3d_s", y=83.659, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=71.612, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=50.417, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=35.254, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=33.078, 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=73.226, 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=35.456, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=44.964, 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="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=29.387, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.414, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=21.597, yerr=0.0 Running ZnO.inp with 1 threads and 32 ranks... done. Running ZnO.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/ZnO_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.126 0.126 91.473 91.473 qs_energies 1 2.0 0.001 0.001 90.792 90.792 scf_env_do_scf 1 3.0 0.000 0.000 48.199 48.199 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 48.199 48.199 qs_scf_new_mos_kp 10 5.0 0.000 0.000 46.212 46.212 do_general_diag_kp 10 6.0 0.000 0.000 46.212 46.212 do_general_diag_kp_omp 10 7.0 15.271 15.271 46.212 46.212 wfs_update 1 3.0 0.648 0.648 41.942 41.942 rskp_transform 9000 4.0 26.891 26.891 26.891 26.891 kpoint_density_transform 10 8.0 3.781 3.781 25.699 25.699 transform_dmat 90000 9.0 21.563 21.563 21.563 21.563 copy_dbcsr_to_fm 18000 4.0 0.155 0.155 10.632 10.632 dbcsr_complete_redistribute 18000 5.0 1.697 1.697 7.663 7.663 cp_cfm_geeig_local 2963 8.0 4.839 4.839 4.839 4.839 dbcsr_finalize 61172 5.7 0.439 0.439 4.816 4.816 dbcsr_merge_all 18000 7.0 1.997 1.997 3.360 3.360 ------------------------------------------------------------------------------- From /workspace/artifacts/ZnO_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.032 702.527 702.528 qs_energies 1 2.0 0.001 0.001 701.731 701.739 scf_env_do_scf 1 3.0 0.000 0.000 678.065 678.065 scf_env_do_scf_inner_loop 10 4.0 0.003 0.004 678.065 678.065 qs_scf_new_mos_kp 10 5.0 0.000 0.000 670.823 671.302 do_general_diag_kp 10 6.0 0.052 0.059 670.823 671.302 kpoint_operator_start 22500 7.0 0.191 0.219 456.990 457.473 kpoint_operator_launch 180000 8.0 0.359 0.432 456.791 457.274 mp_alltoall_i22 1314000 11.2 374.040 410.089 374.040 410.089 kpoint_operator_densify 180000 9.0 0.755 0.836 407.349 409.572 dbcsr_desymmetrize_deep 756000 10.2 6.590 7.527 275.123 293.716 dbcsr_complete_redistribute 558000 10.2 11.017 13.258 242.538 253.764 rskp_transform 189000 9.7 17.236 228.423 17.236 228.423 copy_dbcsr_to_fm 378000 9.7 2.600 2.761 164.917 171.014 kpoint_density_transform 10 7.0 0.387 0.425 153.328 153.599 copy_fm_to_dbcsr 180000 8.0 0.639 0.686 123.263 130.211 transform_dmat 90000 8.0 6.880 90.345 6.880 90.345 cp_fm_start_copy_general 558000 8.5 4.391 7.564 73.531 75.540 cp_cfm_geeig 11250 7.0 0.065 0.071 53.125 54.036 mp_cart_sub 756005 11.7 50.990 52.679 50.990 52.679 cp_cfm_heevd 11250 8.0 0.013 0.016 44.548 45.467 cp_cfm_heevd_base 11250 9.0 44.535 45.453 44.535 45.453 mp_allgather_i 1116000 9.5 39.707 43.577 39.707 43.577 mp_alltoall_d11v 3942000 11.8 16.104 43.147 16.104 43.147 mp_bcast_iv 2232001 9.5 22.218 26.437 22.218 26.437 mp_cart_create 378006 11.7 21.779 22.796 21.779 22.796 wfs_update 1 3.0 0.068 0.075 22.588 22.595 mp_alltoall_i11v 2430000 11.2 11.429 21.385 11.429 21.385 hybrid_alltoall_any 756000 11.2 2.074 2.290 6.337 16.921 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="ZnO", label="ZnO", y=91.473, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="ZnO", label="ZnO", y=702.527, yerr=0.0 Plot: name="ZnO_timings_32omp", title="Timings of ZnO with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="ZnO_timings_32omp", name="rest", label="rest", y=19.128, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="rskp_transform", label="rskp_transform", y=26.891, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="transform_dmat", label="transform_dmat", y=21.563, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="do_general_diag_kp_omp", label="do_general_diag_kp_omp", y=15.271, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=4.839, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="kpoint_density_transform", label="kpoint_density_transform", y=3.781, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_allgather_i", label="mp_allgather_i", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_cart_sub", label="mp_cart_sub", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_alltoall_i22", label="mp_alltoall_i22", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_bcast_iv", label="mp_bcast_iv", y=0.0, yerr=0.0 Plot: name="ZnO_timings_32mpi", title="Timings of ZnO with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="ZnO_timings_32mpi", name="rest", label="rest", y=146.534, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="rskp_transform", label="rskp_transform", y=17.236, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="transform_dmat", label="transform_dmat", y=6.88, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="do_general_diag_kp_omp", label="do_general_diag_kp_omp", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="kpoint_density_transform", label="kpoint_density_transform", y=0.387, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_allgather_i", label="mp_allgather_i", y=39.707, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=44.535, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_cart_sub", label="mp_cart_sub", y=50.99, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_alltoall_i22", label="mp_alltoall_i22", y=374.04, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_bcast_iv", label="mp_bcast_iv", y=22.218, 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 0.315 0.315 109.346 109.346 qs_energies 1 2.0 0.000 0.000 108.444 108.444 scf_env_do_scf 1 3.0 0.000 0.000 106.652 106.652 qs_ks_update_qs_env 8 5.0 0.000 0.000 98.817 98.817 rebuild_ks_matrix 7 6.0 0.000 0.000 98.737 98.737 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 98.737 98.737 hfx_ks_matrix 7 8.0 0.000 0.000 83.599 83.599 integrate_four_center 7 9.0 0.914 0.914 83.539 83.539 integrate_four_center_main 7 10.0 0.422 0.422 76.704 76.704 integrate_four_center_bin 446 11.0 76.282 76.282 76.282 76.282 scf_env_do_scf_inner_loop 7 4.0 0.002 0.002 58.768 58.768 init_scf_loop 1 4.0 0.000 0.000 47.866 47.866 integrate_four_center_load 7 10.0 0.001 0.001 5.689 5.689 hfx_load_balance 1 11.0 0.002 0.002 5.688 5.688 qs_vxc_create 14 8.0 0.001 0.001 5.511 5.511 xc_vxc_pw_create 14 9.0 0.151 0.151 5.510 5.510 fft_wrap_pw1pw2 237 10.7 0.004 0.004 4.215 4.215 fft_wrap_pw1pw2_140 150 12.1 0.789 0.789 4.057 4.057 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 3.985 3.985 calculate_rho_elec 15 7.4 0.128 0.128 3.579 3.579 xc_rho_set_and_dset_create 14 10.0 0.160 0.160 3.446 3.446 dbcsr_multiply_generic 165 10.0 0.042 0.042 3.428 3.428 prepare_preconditioner 1 5.0 0.000 0.000 3.196 3.196 make_preconditioner 1 6.0 0.000 0.000 3.196 3.196 hfx_load_balance_count 1 12.0 2.843 2.843 2.843 2.843 hfx_load_balance_bin 1 12.0 2.826 2.826 2.826 2.826 xc_pw_derive 84 11.0 0.001 0.001 2.738 2.738 qs_scf_new_mos 7 5.0 0.000 0.000 2.689 2.689 qs_scf_loop_do_ot 7 6.0 0.000 0.000 2.689 2.689 grid_collocate_task_list 15 8.4 2.613 2.613 2.613 2.613 ot_scf_mini 7 7.0 0.000 0.000 2.555 2.555 sum_up_and_integrate 7 8.0 0.001 0.001 2.440 2.440 integrate_v_rspace 14 9.0 0.017 0.017 2.412 2.412 ------------------------------------------------------------------------------- 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 0.376 0.454 90.732 90.732 qs_energies 1 2.0 0.000 0.000 89.987 89.989 scf_env_do_scf 1 3.0 0.000 0.000 89.627 89.627 qs_ks_update_qs_env 8 5.0 0.000 0.000 87.471 87.471 rebuild_ks_matrix 7 6.0 0.000 0.000 87.462 87.462 qs_ks_build_kohn_sham_matrix 7 7.0 0.002 0.002 87.462 87.462 hfx_ks_matrix 7 8.0 0.000 0.001 82.292 82.299 integrate_four_center 7 9.0 0.060 0.315 82.282 82.283 integrate_four_center_main 7 10.0 0.004 0.004 71.999 74.301 integrate_four_center_bin 448 11.0 71.996 74.297 71.996 74.297 scf_env_do_scf_inner_loop 7 4.0 0.000 0.002 49.274 49.274 init_scf_loop 1 4.0 0.000 0.000 40.351 40.351 integrate_four_center_load 7 10.0 0.000 0.000 5.778 5.779 hfx_load_balance 1 11.0 0.001 0.001 5.777 5.779 mp_sync 56 11.2 3.881 5.238 3.881 5.238 hfx_load_balance_count 1 12.0 2.755 2.916 2.755 2.916 hfx_load_balance_bin 1 12.0 2.749 2.858 2.749 2.858 qs_vxc_create 14 8.0 0.001 0.001 2.069 2.069 xc_vxc_pw_create 14 9.0 0.007 0.008 2.068 2.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-hyb", label="H2O-hyb", y=109.346, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-hyb", label="H2O-hyb", y=90.732, 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=23.55300000000001, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=76.282, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.843, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.826, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=2.613, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=0.914, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.315, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=8.915000000000006, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=71.996, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.755, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.749, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.06, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.376, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=3.881, 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 0.009 0.009 115.591 115.591 qs_energies 1 2.0 0.000 0.000 115.204 115.204 mp2_main 1 3.0 0.000 0.000 110.720 110.720 mp2_gpw_main 1 4.0 0.000 0.000 110.589 110.589 rpa_ri_compute_en 1 5.0 0.000 0.000 106.556 106.556 rpa_num_int 1 6.0 0.001 0.001 106.551 106.551 compute_mat_P_omega 1 7.0 0.005 0.005 93.085 93.085 compute_mat_P_omega_contract 10 8.0 9.877 9.877 92.726 92.726 dbt_total 2336 9.6 0.023 0.023 80.531 80.531 dbt_contract 787 11.0 0.221 0.221 68.645 68.645 dbt_tas_total 1149 12.2 0.894 0.894 65.435 65.435 dbt_tas_multiply 807 12.1 0.003 0.003 63.904 63.904 dbt_tas_dbm 807 14.1 0.006 0.006 52.269 52.269 dbm_multiply 807 16.1 52.251 52.251 52.251 52.251 dbt_tas_mm_1N 524 15.1 0.003 0.003 38.715 38.715 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 35.339 35.339 compute_mat_P_omega_calc_M_occ 250 9.0 9.885 9.885 25.431 25.431 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 13.448 13.448 dbt_tas_mm_2 251 15.0 0.003 0.003 11.092 11.092 dbt_copy 1103 10.7 0.419 0.419 10.325 10.325 compute_QP_energies 1 7.0 0.000 0.000 8.391 8.391 compute_self_energy_cubic_gw 1 8.0 0.174 0.174 8.389 8.389 contract_cubic_gw 21 9.0 0.000 0.000 6.118 6.118 dbm_reserve_blocks 3628 15.3 6.096 6.096 6.096 6.096 dbt_tas_reserve_blocks_index 3261 14.3 0.115 0.115 5.909 5.909 dbt_reserve_blocks_index 2280 13.1 0.073 0.073 4.757 4.757 dbt_reserve_blocks_index_array 2222 12.2 0.010 0.010 4.627 4.627 dbt_crop 1042 12.0 2.201 2.201 4.368 4.368 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 4.023 4.023 dbt_reshape 278 11.9 2.325 2.325 3.677 3.677 convert_to_new_pgrid 2421 14.1 0.785 0.785 3.509 3.509 scf_env_do_scf 1 3.0 0.000 0.000 3.499 3.499 scf_env_do_scf_inner_loop 17 4.0 0.003 0.003 3.498 3.498 dbt_tas_copy 574 11.4 2.094 2.094 3.272 3.272 dbt_tas_reshape 367 15.0 0.107 0.107 3.206 3.206 dbm_copy 1614 15.1 2.724 2.724 2.724 2.724 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 2.615 2.615 reshape_mm_small 367 14.1 0.049 0.049 2.547 2.547 dbt_tas_replicate 367 14.1 1.863 1.863 2.323 2.323 ------------------------------------------------------------------------------- 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 0.016 0.021 33.832 33.832 qs_energies 1 2.0 0.000 0.000 33.651 33.652 mp2_main 1 3.0 0.000 0.000 32.417 32.418 mp2_gpw_main 1 4.0 0.000 0.000 32.363 32.365 rpa_ri_compute_en 1 5.0 0.000 0.000 31.068 31.069 rpa_num_int 1 6.0 0.000 0.001 31.067 31.068 dbt_total 2336 9.6 0.019 0.022 27.552 27.558 compute_mat_P_omega 1 7.0 0.001 0.004 25.557 25.573 compute_mat_P_omega_contract 10 8.0 0.357 0.401 25.332 25.343 dbt_contract 787 11.0 0.042 0.047 20.137 20.144 dbt_tas_total 1149 12.2 0.093 0.103 17.868 17.869 dbt_tas_multiply 807 12.1 0.002 0.003 17.835 17.846 dbt_tas_dbm 807 14.1 0.004 0.004 12.458 12.459 dbm_multiply 807 16.1 9.359 10.657 9.359 10.657 mp_sync 8688 11.6 5.826 8.304 5.826 8.304 compute_mat_P_omega_calc_M_occ 250 9.0 0.347 0.393 7.733 7.734 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.401 7.403 dbt_copy 1149 10.8 0.016 0.019 6.125 6.731 dbt_reshape 1136 11.8 2.140 2.404 5.663 6.235 dbt_tas_mm_2 251 15.0 0.002 0.003 5.662 5.662 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.033 5.034 dbt_tas_mm_1N 524 15.1 0.002 0.002 4.308 4.948 compute_QP_energies 1 7.0 0.000 0.000 3.475 3.475 compute_self_energy_cubic_gw 1 8.0 0.006 0.009 3.474 3.474 mp_waitall_2 3812 15.3 3.073 3.311 3.073 3.311 dbt_communicate_buffer 1136 12.8 0.058 0.064 2.796 3.095 contract_cubic_gw 21 9.0 0.000 0.000 2.565 2.565 dbm_reserve_blocks 3752 15.4 1.607 2.209 1.607 2.209 dbt_reserve_blocks_index 2887 13.1 0.082 0.091 1.616 2.179 dbt_tas_reserve_blocks_index 3347 14.5 0.067 0.071 1.568 2.134 dbt_reserve_blocks_index_array 2829 12.2 0.008 0.010 1.601 2.132 dbt_tas_replicate 405 14.1 0.582 0.762 1.391 1.545 dbt_crop 1042 12.0 0.690 0.769 1.176 1.378 mp2_ri_gpw_compute_in 1 5.0 0.003 0.005 1.293 1.294 scf_env_do_scf 1 3.0 0.000 0.000 1.189 1.189 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 1.189 1.189 convert_to_new_pgrid 2421 14.1 0.017 0.019 0.821 1.178 dbm_copy 1608 15.1 0.799 1.155 0.799 1.155 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.002 1.097 1.098 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.052 1.053 compute_W_cubic_GW 10 7.0 0.001 0.001 0.946 0.959 parallel_gemm_fm_cosma 64 7.6 0.848 0.865 0.848 0.865 mp_max_i 2087 9.5 0.550 0.805 0.550 0.805 mp_sum_l 5765 13.7 0.547 0.774 0.547 0.774 dbm_add 807 14.1 0.537 0.732 0.537 0.732 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 0.682 0.682 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=115.591, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=33.832, 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=32.43299999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=52.251, 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=9.885, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=9.877, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=6.096, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=2.724, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=2.325, 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=10.324000000000002, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.359, 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=0.347, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.357, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.607, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=0.799, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.14, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.073, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=5.826, 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 0.015 0.015 340.615 340.615 qs_forces 1 2.0 0.000 0.000 340.129 340.129 rebuild_ks_matrix 7 6.6 0.000 0.000 338.168 338.168 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 338.168 338.168 hfx_ks_matrix 7 8.6 0.000 0.000 334.809 334.809 dbt_total 849 11.0 0.010 0.010 277.213 277.213 hfx_ri_update_ks 7 9.6 0.000 0.000 265.933 265.933 hfx_ri_update_ks_Pmat 7 10.6 32.612 32.612 265.866 265.866 dbt_contract 207 12.4 0.223 0.223 238.405 238.405 dbt_tas_total 369 13.4 0.508 0.508 238.405 238.405 qs_energies 1 3.0 0.000 0.000 234.824 234.824 scf_env_do_scf 1 4.0 0.000 0.000 234.457 234.457 qs_ks_update_qs_env 8 6.0 0.000 0.000 232.941 232.941 dbt_tas_multiply 216 13.5 0.001 0.001 232.713 232.713 dbt_tas_dbm 216 15.5 0.002 0.002 216.560 216.560 dbm_multiply 216 17.5 216.554 216.554 216.554 216.554 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 197.598 197.598 dbt_tas_mm_2 91 16.5 0.002 0.002 191.770 191.770 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 151.184 151.184 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 105.239 105.239 init_scf_loop 2 5.0 0.000 0.000 83.271 83.271 hfx_ri_update_forces 1 7.0 1.683 1.683 68.537 68.537 hfx_ri_forces_Pmat_3c 1 8.0 5.287 5.287 41.281 41.281 dbt_copy 423 11.8 0.740 0.740 33.102 33.102 dbt_reshape 132 13.2 17.916 17.916 23.650 23.650 precalc_derivatives 1 8.0 2.903 2.903 22.288 22.288 dbt_tas_mm_3T 77 17.1 0.001 0.001 14.385 14.385 build_3c_derivatives 3 9.0 2.446 2.446 13.531 13.531 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 11.553 11.553 dbt_tas_mm_3N 37 15.4 0.000 0.000 9.785 9.785 hfx_ri_pre_scf_Pmat 1 12.0 0.008 0.008 8.921 8.921 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 8.717 8.717 dbm_reserve_blocks 1491 16.2 8.638 8.638 8.638 8.638 dbt_tas_reserve_blocks_index 1323 15.4 0.218 0.218 8.439 8.439 dbt_tas_reshape 168 14.5 0.061 0.061 7.613 7.613 ------------------------------------------------------------------------------- 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 0.017 0.022 39.774 39.777 qs_forces 1 2.0 0.000 0.000 39.459 39.460 rebuild_ks_matrix 7 6.6 0.000 0.000 38.326 38.327 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.003 38.326 38.327 hfx_ks_matrix 7 8.6 0.000 0.001 37.485 37.485 dbt_total 849 11.0 0.007 0.008 33.447 33.450 dbt_contract 207 12.4 0.027 0.029 24.679 24.687 dbt_tas_total 369 13.4 0.045 0.048 22.056 22.056 dbt_tas_multiply 216 13.5 0.001 0.001 21.714 21.715 hfx_ri_update_ks 7 9.6 0.000 0.000 20.085 20.085 hfx_ri_update_ks_Pmat 7 10.6 1.065 1.192 20.083 20.083 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 19.820 19.820 qs_energies 1 3.0 0.000 0.000 19.630 19.631 scf_env_do_scf 1 4.0 0.000 0.000 19.318 19.318 qs_ks_update_qs_env 8 6.0 0.000 0.000 18.508 18.509 hfx_ri_update_forces 1 7.0 0.050 0.059 17.399 17.399 dbt_tas_dbm 216 15.5 0.001 0.002 16.852 16.853 dbm_multiply 216 17.5 14.538 15.235 14.538 15.235 hfx_ri_forces_Pmat_3c 1 8.0 0.144 0.159 11.737 11.752 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 10.686 10.686 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 8.861 8.862 init_scf_loop 2 5.0 0.000 0.000 8.631 8.631 mp_sync 2901 12.8 5.623 7.703 5.623 7.703 dbt_tas_mm_2 91 16.5 0.001 0.001 7.617 7.619 dbt_copy 539 12.5 0.011 0.013 6.619 7.172 dbt_reshape 393 13.9 2.558 2.696 5.159 5.654 precalc_derivatives 1 8.0 0.083 0.093 4.610 4.610 dbt_tas_mm_3N 37 15.4 0.000 0.000 3.804 4.101 dbt_tas_mm_3T 77 17.1 0.000 0.000 3.512 3.827 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 3.761 3.761 build_3c_derivatives 3 9.0 0.138 0.158 3.120 3.127 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 2.808 2.808 dbt_tas_reserve_blocks_index 1471 15.8 0.139 0.143 1.979 2.584 dbm_reserve_blocks 1641 16.6 1.967 2.572 1.967 2.572 mp_waitall_2 1318 16.2 2.337 2.519 2.337 2.519 dbt_reserve_blocks_index 1107 14.8 0.124 0.131 1.797 2.383 dbt_reserve_blocks_index_array 1077 13.9 0.004 0.005 1.783 2.365 dbt_crop 372 13.7 1.336 1.379 1.770 1.869 dbt_communicate_buffer 393 14.9 0.014 0.015 1.565 1.690 dbt_tas_replicate 170 15.1 0.641 0.684 1.441 1.545 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.467 1.470 convert_to_new_pgrid 648 15.5 0.034 0.066 1.074 1.254 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.243 1.244 dbm_copy 452 16.3 0.913 1.077 0.913 1.077 dbt_tas_copy 146 12.6 0.527 0.590 0.806 0.952 dbt_tas_communicate_buffer 370 16.3 0.013 0.014 0.865 0.948 mp_sum_l 5985 14.5 0.588 0.946 0.588 0.946 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=340.615, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=39.774, 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=59.608000000000004, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=216.554, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=32.612, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=17.916, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.638, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=5.287, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=11.542000000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=14.538, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.065, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.558, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.967, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.144, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.337, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=5.623, yerr=0.0 Running RI-MP2_ammonia.inp with 1 threads and 32 ranks... done. Running RI-MP2_ammonia.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.013 236.479 236.479 qs_energies 1 2.0 0.000 0.000 236.240 236.240 mp2_main 1 3.0 0.001 0.001 229.625 229.625 mp2_gpw_main 1 4.0 0.001 0.001 228.981 228.981 mp2_ri_gpw_compute_in 1 5.0 0.223 0.223 188.514 188.514 mp2_ri_gpw_compute_in_loop 1 6.0 0.019 0.019 174.816 174.816 mp2_eri_3c_integrate_gpw 2656 7.0 0.030 0.030 132.231 132.231 integrate_v_rspace 2666 8.0 1.145 1.145 114.809 114.809 grid_integrate_task_list 2666 9.0 109.886 109.886 109.886 109.886 mp2_ri_gpw_compute_en 1 5.0 0.011 0.011 40.448 40.448 mp2_ri_gpw_compute_en_RI_loop 1 6.0 5.174 5.174 39.225 39.225 dbcsr_multiply_generic 5322 8.0 0.321 0.321 35.183 35.183 ao_to_mo_and_store_B_mult_1 2656 7.0 0.030 0.030 35.175 35.175 mp2_ri_gpw_compute_en_expansio 2080 7.0 1.521 1.521 24.312 24.312 local_gemm 2080 8.0 22.790 22.790 22.790 22.790 fft_wrap_pw1pw2 53228 10.4 0.139 0.139 20.343 20.343 make_m2s 10644 9.0 0.095 0.095 18.757 18.757 make_images 10644 10.0 4.288 4.288 18.279 18.279 fft_wrap_pw1pw2_20 21271 11.4 1.602 1.602 14.944 14.944 multiply_cannon 5322 9.0 0.784 0.784 13.784 13.784 get_2c_integrals 1 6.0 0.000 0.000 13.474 13.474 compute_2c_integrals 1 7.0 0.007 0.007 12.874 12.874 compute_2c_integrals_loop_lm 1 8.0 0.006 0.006 12.863 12.863 mp2_eri_2c_integrate_gpw 1 9.0 1.174 1.174 12.858 12.858 collocate_function 2656 8.0 6.936 6.936 12.857 12.857 fft3d_s 53229 12.4 12.205 12.205 12.260 12.260 hybrid_alltoall_any 13323 11.6 11.724 11.724 12.188 12.188 make_images_data 10644 11.0 0.123 0.123 12.170 12.170 multiply_cannon_loop 5322 10.0 0.128 0.128 12.027 12.027 multiply_cannon_multrec 5322 11.0 9.379 9.379 9.442 9.442 mp2_ri_gpw_compute_en_ener 2080 7.0 7.766 7.766 7.766 7.766 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.790 2.790 7.289 7.289 potential_pw2rs 5322 10.0 0.211 0.211 7.209 7.209 scf_env_do_scf 1 3.0 0.000 0.000 6.219 6.219 scf_env_do_scf_inner_loop 10 4.0 0.002 0.002 6.219 6.219 collocate_single_gaussian 2656 10.0 0.151 0.151 5.846 5.846 mp2_eri_2c_integrate_gpw_pot_l 2656 10.0 0.007 0.007 5.727 5.727 copy_dbcsr_to_fm 2679 8.0 0.068 0.068 5.236 5.236 fft_wrap_pw1pw2_10 31893 11.5 0.230 0.230 4.937 4.937 calc_potential_gpw 5312 9.5 0.024 0.024 4.737 4.737 ------------------------------------------------------------------------------- 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 0.016 0.019 31.521 31.521 qs_energies 1 2.0 0.000 0.000 31.280 31.281 mp2_main 1 3.0 0.000 0.001 28.894 28.895 mp2_gpw_main 1 4.0 0.001 0.001 28.728 28.728 mp2_ri_gpw_compute_in 1 5.0 0.019 0.023 14.754 15.044 mp2_ri_gpw_compute_en 1 5.0 0.009 0.015 13.915 14.222 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 13.778 14.067 mp2_ri_gpw_compute_en_RI_loop 1 6.0 0.381 0.646 13.268 13.343 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 11.590 11.817 integrate_v_rspace 93 8.1 0.128 0.159 11.502 11.730 mp2_ri_gpw_compute_en_expansio 65 7.0 0.063 0.090 9.891 11.659 local_gemm 65 8.0 9.828 11.612 9.828 11.612 grid_integrate_task_list 93 9.1 11.209 11.432 11.209 11.432 mp2_ri_gpw_compute_en_comm 17 7.0 0.037 0.045 2.665 3.428 mp_sendrecv_dm3 1054 8.0 2.312 3.143 2.312 3.143 dbcsr_multiply_generic 176 8.0 0.011 0.013 1.930 2.210 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.002 1.908 2.188 scf_env_do_scf 1 3.0 0.000 0.000 2.164 2.166 scf_env_do_scf_inner_loop 10 4.0 0.000 0.001 2.164 2.166 qs_scf_new_mos 10 5.0 0.000 0.000 1.328 1.330 multiply_cannon 176 9.0 0.025 0.030 1.196 1.311 eigensolver 11 5.8 0.001 0.002 1.289 1.290 multiply_cannon_loop 176 10.0 0.002 0.003 1.129 1.241 multiply_cannon_multrec 246 11.0 0.913 0.987 0.918 0.993 cp_fm_diag_elpa 11 6.8 0.000 0.000 0.990 0.991 cp_fm_diag_elpa_base 11 7.8 0.977 0.982 0.988 0.988 get_2c_integrals 1 6.0 0.000 0.000 0.946 0.960 make_m2s 352 9.0 0.003 0.004 0.685 0.861 make_images 352 10.0 0.040 0.041 0.675 0.851 compute_2c_integrals 1 7.0 0.004 0.007 0.678 0.692 mp_min_d 2 7.0 0.338 0.668 0.338 0.668 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=236.479, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=31.521, 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=70.49500000000003, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=109.886, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.79, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="fft3d_s", label="fft3d_s", y=12.205, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.724, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.379, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", 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=6.282000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.209, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=9.828, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.913, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=2.312, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.977, 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 0.047 0.047 114.353 114.353 qs_energies 1 2.0 0.000 0.000 113.260 113.260 scf_env_do_scf 1 3.0 0.000 0.000 106.989 106.989 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 106.989 106.989 qs_scf_new_mos 15 5.0 0.001 0.001 43.919 43.919 qs_ks_update_qs_env 15 5.0 0.000 0.000 43.584 43.584 rebuild_ks_matrix 15 6.0 0.000 0.000 43.329 43.329 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 43.328 43.328 eigensolver 15 6.0 0.002 0.002 37.655 37.655 qs_vxc_create 15 8.0 0.007 0.007 29.289 29.289 fft_wrap_pw1pw2 1056 10.6 0.021 0.021 28.807 28.807 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.138 28.138 cp_fm_diag_elpa_base 15 8.0 27.187 27.187 28.138 28.138 calculate_dispersion_nonloc 15 9.0 0.451 0.451 24.470 24.470 fft_wrap_pw1pw2_150 735 11.8 4.509 4.509 21.786 21.786 qs_rho_update_rho_low 16 5.0 0.000 0.000 14.500 14.500 calculate_rho_elec 16 6.0 0.240 0.240 14.500 14.500 fft3d_s 1057 12.5 14.415 14.415 14.490 14.490 grid_collocate_task_list 16 7.0 12.934 12.934 12.934 12.934 sum_up_and_integrate 15 8.0 0.001 0.001 12.920 12.920 integrate_v_rspace 15 9.0 0.023 0.023 12.910 12.910 grid_integrate_task_list 15 10.0 12.149 12.149 12.149 12.149 vdW_theta_forward 15 10.0 0.408 0.408 9.876 9.876 vdW_theta_inverse 15 10.0 0.273 0.273 8.757 8.757 cp_fm_cholesky_restore 45 7.0 8.539 8.539 8.539 8.539 fft_wrap_pw1pw2_200 197 11.3 1.101 1.101 6.721 6.721 pw_scatter_s 555 12.6 6.333 6.333 6.333 6.333 gspace_mixing 14 5.0 0.179 0.179 5.641 5.641 broyden_mixing 14 6.0 5.065 5.065 5.066 5.066 xc_vxc_pw_create 15 9.0 0.220 0.220 4.812 4.812 dbcsr_complete_redistribute 46 8.3 1.601 1.601 4.032 4.032 copy_dbcsr_to_fm 16 5.9 0.001 0.001 3.798 3.798 xc_pw_derive 90 11.0 0.001 0.001 3.391 3.391 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.204 3.204 calculate_dm_sparse 15 6.0 0.021 0.021 2.822 2.822 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 2.685 2.685 init_scf_run 1 3.0 0.000 0.000 2.643 2.643 xc_pw_divergence 15 10.0 0.000 0.000 2.291 2.291 xc_rho_set_and_dset_create 15 10.0 0.165 0.165 2.290 2.290 ------------------------------------------------------------------------------- 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 0.028 0.038 51.271 51.271 qs_energies 1 2.0 0.000 0.000 50.873 50.877 scf_env_do_scf 1 3.0 0.000 0.000 45.697 45.698 scf_env_do_scf_inner_loop 15 4.0 0.001 0.005 45.697 45.698 qs_ks_update_qs_env 15 5.0 0.000 0.000 18.328 18.347 rebuild_ks_matrix 15 6.0 0.000 0.000 18.289 18.308 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.005 18.289 18.308 qs_scf_new_mos 15 5.0 0.001 0.001 14.882 14.907 eigensolver 15 6.0 0.002 0.003 13.763 13.856 qs_rho_update_rho_low 16 5.0 0.000 0.000 12.752 12.754 calculate_rho_elec 16 6.0 0.007 0.007 12.752 12.754 sum_up_and_integrate 15 8.0 0.001 0.002 12.388 12.410 integrate_v_rspace 15 9.0 0.001 0.001 12.381 12.405 grid_collocate_task_list 16 7.0 11.472 12.147 11.472 12.147 grid_integrate_task_list 15 10.0 11.502 11.839 11.502 11.839 cp_fm_diag_elpa 15 7.0 0.000 0.000 9.646 9.670 cp_fm_diag_elpa_base 15 8.0 9.519 9.597 9.642 9.663 qs_vxc_create 15 8.0 0.001 0.001 5.565 5.571 fft_wrap_pw1pw2 1056 10.6 0.014 0.018 5.128 5.327 fft3d_ps 1056 12.6 1.762 2.011 4.079 4.450 cp_fm_cholesky_restore 45 7.0 3.991 4.065 3.991 4.065 calculate_dispersion_nonloc 15 9.0 0.137 0.150 4.010 4.033 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 3.939 3.941 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 3.342 3.766 fft_wrap_pw1pw2_150 735 11.8 0.057 0.073 3.069 3.158 build_core_ppnl 1 5.0 2.495 2.924 2.495 2.924 mp_alltoall_z22v 1056 14.6 1.962 2.613 1.962 2.613 transfer_rs2pw 82 8.0 0.001 0.001 1.229 2.167 mp_waitany 520 11.3 1.160 2.140 1.160 2.140 fft_wrap_pw1pw2_200 197 11.3 0.071 0.088 1.921 2.007 transfer_rs2pw_200 18 8.8 0.031 0.039 0.980 1.808 xc_vxc_pw_create 15 9.0 0.015 0.020 1.554 1.582 density_rs2pw 16 7.0 0.001 0.001 1.156 1.506 x_to_yz 555 13.6 0.138 0.164 1.165 1.465 yz_to_x 501 13.5 0.202 0.229 1.137 1.426 vdW_theta_inverse 15 10.0 0.070 0.081 1.366 1.372 qs_env_update_s_mstruct 1 4.0 0.000 0.000 0.560 1.285 vdW_theta_forward 15 10.0 0.098 0.122 1.248 1.253 calculate_rho_core 1 5.0 0.013 0.024 0.480 1.198 xc_pw_derive 90 11.0 0.001 0.001 0.981 1.045 init_scf_run 1 3.0 0.000 0.000 1.024 1.030 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="diag_cu144_broy", label="diag_cu144_broy", y=114.353, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="diag_cu144_broy", label="diag_cu144_broy", y=51.271, 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=39.12899999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.187, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=14.415, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=12.934, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.149, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=8.539, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="build_core_ppnl", label="build_core_ppnl", 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=12.292000000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=9.519, 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="grid_collocate_task_list", label="grid_collocate_task_list", y=11.472, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.502, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.991, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="build_core_ppnl", label="build_core_ppnl", y=2.495, 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 1.593 1.593 203.057 203.057 qs_energies 1 2.0 0.000 0.000 201.400 201.400 ls_scf 1 3.0 0.000 0.000 190.524 190.524 ls_scf_main 1 4.0 0.001 0.001 179.389 179.389 density_matrix_trs4 5 5.0 0.003 0.003 101.452 101.452 ls_scf_dm_to_ks 5 5.0 0.000 0.000 75.887 75.887 matrix_ls_to_qs 5 6.0 0.000 0.000 51.047 51.047 dbcsr_multiply_generic 95 6.2 0.553 0.553 50.406 50.406 arnoldi_extremal 6 6.2 0.000 0.000 43.777 43.777 arnoldi_normal_ev 6 7.2 0.008 0.008 43.777 43.777 build_subspace 12 8.2 0.045 0.045 43.020 43.020 dbcsr_matrix_vector_mult 310 9.0 0.112 0.112 42.187 42.187 dbcsr_matrix_vector_mult_local 310 10.0 41.008 41.008 41.014 41.014 dbcsr_copy 443 8.0 0.756 0.756 33.660 33.660 dbcsr_copy_into_existing 5 8.0 32.893 32.893 32.893 32.893 qs_ks_update_qs_env 6 6.2 0.000 0.000 29.978 29.978 multiply_cannon 95 7.2 0.279 0.279 29.806 29.806 rebuild_ks_matrix 6 7.2 0.000 0.000 29.654 29.654 build_dftb_ks_matrix 6 8.2 0.001 0.001 29.654 29.654 build_dftb_coulomb 6 9.2 1.180 1.180 29.274 29.274 tb_ewald_overlap 6 10.2 27.971 27.971 27.971 27.971 multiply_cannon_loop 95 8.2 0.211 0.211 24.914 24.914 dbcsr_complete_redistribute 11 7.5 15.053 15.053 19.776 19.776 matrix_decluster 5 7.0 0.000 0.000 18.154 18.154 make_m2s 190 7.2 0.010 0.010 17.450 17.450 make_images 190 8.2 3.398 3.398 16.311 16.311 multiply_cannon_multrec 95 9.2 13.656 13.656 13.686 13.686 calculate_norms 190 9.2 11.016 11.016 11.016 11.016 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.791 10.791 ls_scf_init_scf 1 4.0 0.000 0.000 10.230 10.230 build_qs_neighbor_lists 1 4.0 0.000 0.000 9.963 9.963 build_neighbor_lists_sab_tbe 1 5.0 9.692 9.692 9.692 9.692 make_images_data 190 9.2 0.005 0.005 8.471 8.471 hybrid_alltoall_any 201 10.0 7.831 7.831 7.970 7.970 dbcsr_finalize 277 7.6 0.237 0.237 7.672 7.672 dbcsr_merge_all 247 8.6 1.936 1.936 6.864 6.864 dbcsr_sort_indices 443 10.1 5.740 5.740 5.740 5.740 ls_scf_initial_guess 1 5.0 0.000 0.000 5.185 5.185 ls_scf_qs_atomic_guess 1 6.0 0.000 0.000 5.184 5.184 ls_scf_init_matrix_S 1 5.0 0.000 0.000 5.045 5.045 dbcsr_dot 66 6.3 5.020 5.020 5.022 5.022 quick_finalize 203 10.1 0.103 0.103 4.749 4.749 setup_rec_index_2d 190 8.2 4.565 4.565 4.565 4.565 dbcsr_special_finalize 190 9.2 0.002 0.002 4.387 4.387 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 4.366 4.366 ------------------------------------------------------------------------------- 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 0.060 0.074 33.071 33.073 qs_energies 1 2.0 0.000 0.004 32.834 32.836 ls_scf 1 3.0 0.000 0.000 32.188 32.193 ls_scf_main 1 4.0 0.000 0.005 29.150 29.151 dbcsr_multiply_generic 95 6.2 0.028 0.029 27.402 27.553 density_matrix_trs4 5 5.0 0.003 0.003 27.302 27.391 multiply_cannon 95 7.2 0.020 0.022 21.956 22.962 multiply_cannon_loop 95 8.2 0.066 0.075 21.007 21.974 multiply_cannon_multrec 760 9.2 14.570 16.387 14.687 16.497 mp_waitall_1 6128 10.4 4.702 7.753 4.702 7.753 multiply_cannon_metrocomm3 760 9.2 0.006 0.006 3.407 6.313 mp_sum_l 421 7.0 2.133 3.114 2.133 3.114 make_m2s 190 7.2 0.018 0.019 2.994 3.021 make_images 190 8.2 0.240 0.261 2.941 2.967 calculate_norms 1520 9.2 2.197 2.577 2.197 2.577 dbcsr_multiply_generic_mpsum_f 71 7.2 0.000 0.000 1.664 2.516 ls_scf_init_scf 1 4.0 0.000 0.000 2.348 2.353 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.176 2.192 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 1.985 1.988 ls_scf_dm_to_ks 5 5.0 0.000 0.000 1.711 1.802 make_images_data 190 9.2 0.004 0.005 1.291 1.460 multiply_cannon_metrocomm4 665 9.2 0.006 0.008 0.498 1.431 mp_irecv_dv 2149 10.7 0.487 1.401 0.487 1.401 arnoldi_extremal 6 6.2 0.000 0.000 1.334 1.341 arnoldi_normal_ev 6 7.2 0.001 0.002 1.334 1.340 build_subspace 12 8.2 0.009 0.010 1.279 1.282 hybrid_alltoall_any 201 10.0 0.087 0.450 1.066 1.138 qs_ks_update_qs_env 6 6.2 0.000 0.000 0.991 1.047 dbcsr_matrix_vector_mult 310 9.0 0.008 0.026 0.984 1.019 dbcsr_complete_redistribute 11 7.5 0.510 0.569 0.905 1.008 matrix_ls_to_qs 5 6.0 0.000 0.000 0.872 0.975 make_images_pack 190 9.2 0.706 0.939 0.707 0.941 matrix_decluster 5 7.0 0.000 0.000 0.808 0.912 rebuild_ks_matrix 6 7.2 0.000 0.000 0.898 0.899 build_dftb_ks_matrix 6 8.2 0.000 0.001 0.898 0.899 build_dftb_coulomb 6 9.2 0.042 0.045 0.878 0.879 mp_sum_d 892 5.6 0.621 0.873 0.621 0.873 dbcsr_matrix_vector_mult_local 310 10.0 0.783 0.815 0.783 0.816 tb_ewald_overlap 6 10.2 0.756 0.801 0.756 0.801 ls_scf_post 1 4.0 0.000 0.000 0.690 0.691 ls_scf_store_result 1 5.0 0.000 0.000 0.647 0.688 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="bench_dftb", label="bench_dftb", y=203.057, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="bench_dftb", label="bench_dftb", y=33.071, 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=61.45999999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=41.008, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=32.893, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="tb_ewald_overlap", label="tb_ewald_overlap", y=27.971, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=15.053, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=13.656, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=11.016, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", 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=7.419999999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=0.783, 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="tb_ewald_overlap", label="tb_ewald_overlap", y=0.756, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=0.51, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=14.57, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=2.197, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.702, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.133, 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 0.006 0.006 32.323 32.323 lib_test 1 2.0 0.000 0.000 32.317 32.317 dbcsr_run_tests 3 3.0 0.001 0.001 32.317 32.317 test_multiplies_multiproc 3 4.0 0.002 0.002 18.755 18.755 dbcsr_multiply_generic 9 5.0 0.009 0.009 15.127 15.127 dbcsr_make_random_matrix 9 4.0 10.907 10.907 13.550 13.550 multiply_cannon 9 6.0 0.024 0.024 10.749 10.749 multiply_cannon_loop 9 7.0 0.004 0.004 10.427 10.427 multiply_cannon_multrec 9 8.0 10.423 10.423 10.423 10.423 dbcsr_finalize 27 5.7 0.010 0.010 4.047 4.047 dbcsr_merge_all 18 6.5 1.296 1.296 3.880 3.880 dbcsr_redistribute 9 5.0 2.144 2.144 3.124 3.124 make_m2s 18 6.0 0.001 0.001 2.704 2.704 make_images 18 7.0 0.406 0.406 2.626 2.626 make_images_data 18 8.0 0.001 0.001 2.068 2.068 hybrid_alltoall_any 18 9.0 2.033 2.033 2.033 2.033 tree_to_linear_d 9 7.0 1.841 1.841 1.841 1.841 mp_alltoall_d11v 27 6.0 0.906 0.906 0.906 0.906 dbcsr_data_copy_aa2 9 7.0 0.708 0.708 0.708 0.708 ------------------------------------------------------------------------------- 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 0.012 0.015 14.266 14.266 lib_test 1 2.0 0.000 0.000 14.236 14.242 dbcsr_run_tests 3 3.0 0.000 0.001 14.234 14.239 test_multiplies_multiproc 3 4.0 0.000 0.003 13.568 13.624 dbcsr_multiply_generic 9 5.0 0.001 0.001 12.647 12.664 multiply_cannon 9 6.0 0.002 0.002 10.888 11.359 multiply_cannon_loop 9 7.0 0.003 0.003 10.652 11.123 multiply_cannon_multrec 72 8.0 9.651 10.224 9.652 10.225 mp_waitall_1 576 9.2 1.115 1.759 1.115 1.759 mp_sum_l 70 5.1 0.993 1.556 0.993 1.556 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.988 1.551 multiply_cannon_metrocomm1 72 8.0 0.001 0.002 0.819 1.530 dbcsr_make_random_matrix 9 4.0 0.531 0.644 0.651 0.775 make_m2s 18 6.0 0.001 0.001 0.540 0.581 make_images 18 7.0 0.016 0.018 0.537 0.579 dbcsr_redistribute 9 5.0 0.160 0.204 0.424 0.448 dbcsr_finalize 27 5.7 0.000 0.001 0.301 0.386 dbcsr_merge_all 18 6.5 0.055 0.100 0.292 0.375 make_images_data 18 8.0 0.001 0.001 0.257 0.322 mp_irecv_dv 207 9.4 0.103 0.306 0.103 0.306 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.073 0.293 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="dbcsr", label="dbcsr", y=32.323, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="dbcsr", label="dbcsr", y=14.266, 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=4.975000000000001, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=10.907, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.423, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=2.144, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=2.033, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="tree_to_linear_d", label="tree_to_linear_d", y=1.841, 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=1.8160000000000007, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.531, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.651, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.16, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="tree_to_linear_d", label="tree_to_linear_d", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.993, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=1.115, 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 0.020 0.020 144.767 144.767 qs_mol_dyn_low 1 2.0 0.005 0.005 143.559 143.559 qs_forces 6 3.8 0.001 0.001 86.299 86.299 qs_energies 6 4.8 0.001 0.001 82.636 82.636 scf_env_do_scf 6 5.8 0.001 0.001 80.415 80.415 scf_env_do_scf_inner_loop 113 6.2 0.022 0.022 76.935 76.935 velocity_verlet 5 3.0 0.004 0.004 70.761 70.761 rebuild_ks_matrix 119 8.1 0.001 0.001 60.576 60.576 qs_ks_build_kohn_sham_matrix 119 9.1 0.027 0.027 60.575 60.575 qs_ks_update_qs_env 119 7.3 0.002 0.002 57.363 57.363 qmmm_el_coupling 6 3.8 0.000 0.000 49.274 49.274 qmmm_elec_with_gaussian 6 4.8 0.014 0.014 49.271 49.271 fft_wrap_pw1pw2 2059 12.4 0.037 0.037 49.211 49.211 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 48.652 48.652 qmmm_elec_gaussian_low_G 6 6.8 47.653 47.653 47.653 47.653 fft_wrap_pw1pw2_150 1321 13.9 8.275 8.275 47.491 47.491 qs_vxc_create 119 10.1 0.003 0.003 37.441 37.441 xc_vxc_pw_create 119 11.1 1.823 1.823 37.438 37.438 xc_pw_derive 714 13.1 0.007 0.007 27.762 27.762 fft3d_s 2060 14.4 24.267 24.267 24.282 24.282 xc_pw_divergence 119 12.1 0.003 0.003 19.551 19.551 qs_rho_update_rho_low 119 7.3 0.001 0.001 18.677 18.677 calculate_rho_elec 119 8.3 1.554 1.554 18.676 18.676 xc_rho_set_and_dset_create 119 12.1 1.451 1.451 15.929 15.929 pw_scatter_s 1095 14.8 11.234 11.234 11.234 11.234 density_rs2pw 119 9.3 0.006 0.006 9.768 9.768 sum_up_and_integrate 119 10.1 0.005 0.005 9.586 9.586 integrate_v_rspace 119 11.1 0.041 0.041 9.475 9.475 qs_ks_ddapc 119 10.1 0.003 0.003 7.624 7.624 grid_collocate_task_list 119 9.3 7.354 7.354 7.354 7.354 potential_pw2rs 119 12.1 0.070 0.070 6.194 6.194 pw_integral_ab_c1d_c1d_gs 280 11.0 4.985 4.985 4.985 4.985 qs_scf_new_mos 113 7.2 0.001 0.001 4.767 4.767 qs_scf_loop_do_ot 113 8.2 0.001 0.001 4.766 4.766 qmmm_forces 6 3.8 0.002 0.002 4.677 4.677 ot_scf_mini 113 9.2 0.002 0.002 4.555 4.555 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 4.401 4.401 cp_ddapc_apply_CD 119 11.1 0.035 0.035 4.127 4.127 dbcsr_multiply_generic 2598 12.3 0.124 0.124 4.104 4.104 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.644 3.644 pw_gather_s 964 14.0 3.628 3.628 3.628 3.628 pw_poisson_solve 125 9.9 0.003 0.003 3.530 3.530 init_scf_loop 6 6.8 0.000 0.000 3.475 3.475 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.259 3.259 grid_integrate_task_list 119 12.1 3.239 3.239 3.239 3.239 fist_calc_energy_force 6 3.8 0.002 0.002 3.049 3.049 ot_mini 113 10.2 0.001 0.001 3.042 3.042 qmmm_forces_gaussian_low_G 6 6.8 2.928 2.928 2.928 2.928 ------------------------------------------------------------------------------- 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 0.020 0.023 43.922 43.922 qs_mol_dyn_low 1 2.0 0.003 0.006 42.692 42.745 qs_forces 6 3.8 0.001 0.001 32.146 32.146 qs_energies 6 4.8 0.001 0.001 30.621 30.622 scf_env_do_scf 6 5.8 0.000 0.001 29.824 29.825 scf_env_do_scf_inner_loop 113 6.2 0.004 0.027 28.448 28.450 rebuild_ks_matrix 119 8.1 0.000 0.000 19.959 19.970 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.029 19.959 19.970 qs_ks_update_qs_env 119 7.3 0.002 0.002 18.703 18.714 velocity_verlet 5 3.0 0.002 0.005 17.971 17.974 fft_wrap_pw1pw2 2059 12.4 0.029 0.035 11.682 12.237 fft_wrap_pw1pw2_150 1321 13.9 0.378 0.520 11.098 11.509 fft3d_ps 2059 14.4 4.528 5.545 9.236 10.185 qs_vxc_create 119 10.1 0.002 0.003 9.529 9.532 xc_vxc_pw_create 119 11.1 0.116 0.192 9.527 9.529 qs_rho_update_rho_low 119 7.3 0.001 0.001 7.944 7.945 calculate_rho_elec 119 8.3 0.051 0.057 7.943 7.944 sum_up_and_integrate 119 10.1 0.007 0.009 7.394 7.408 integrate_v_rspace 119 11.1 0.005 0.006 7.340 7.373 xc_pw_derive 714 13.1 0.006 0.009 6.826 7.071 qmmm_forces 6 3.8 0.002 0.003 5.904 5.904 qmmm_forces_with_gaussian 6 4.8 0.021 0.028 5.605 5.819 mp_alltoall_z22v 2059 16.4 3.993 5.427 3.993 5.427 xc_rho_set_and_dset_create 119 12.1 0.290 0.399 4.975 5.184 density_rs2pw 119 9.3 0.006 0.008 4.717 4.918 xc_pw_divergence 119 12.1 0.003 0.004 4.251 4.420 potential_pw2rs 119 12.1 0.006 0.007 4.242 4.267 qmmm_el_coupling 6 3.8 0.000 0.000 4.069 4.193 qmmm_elec_with_gaussian 6 4.8 0.011 0.015 4.067 4.191 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.313 3.359 grid_collocate_task_list 119 9.3 3.041 3.267 3.041 3.267 transfer_pw2rs 500 12.8 0.004 0.005 3.202 3.214 x_to_yz 1095 15.8 0.334 0.430 2.454 3.168 qs_scf_new_mos 113 7.2 0.001 0.001 3.109 3.119 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.109 3.118 grid_integrate_task_list 119 12.1 2.848 3.053 2.848 3.053 ot_scf_mini 113 9.2 0.001 0.002 3.002 3.011 yz_to_x 964 15.0 0.348 0.482 2.221 2.871 transfer_rs2pw 488 10.2 0.006 0.008 2.488 2.678 qmmm_forces_gaussian_low_G 6 6.8 2.604 2.653 2.604 2.653 dbcsr_multiply_generic 2598 12.3 0.066 0.069 2.359 2.404 mp_waitany 4028 12.8 1.694 2.291 1.694 2.291 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.059 2.096 transfer_pw2rs_150 125 13.9 0.527 0.729 1.963 2.047 pw_restrict_s3 18 5.8 0.941 0.990 1.659 1.859 mp_sum_d 5830 12.2 0.948 1.704 0.948 1.704 qs_ks_ddapc 119 10.1 0.002 0.002 1.571 1.656 mp_waitall_1 178435 16.4 1.274 1.650 1.274 1.650 transfer_rs2pw_150 125 11.2 0.462 0.641 1.421 1.611 qmmm_elec_gaussian_low_G 6 6.8 1.515 1.550 1.515 1.550 ot_mini 113 10.2 0.001 0.001 1.523 1.530 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 1.337 1.466 pw_prolongate_s3 18 6.8 0.769 0.800 1.337 1.466 init_scf_loop 6 6.8 0.000 0.000 1.371 1.371 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.277 1.277 mp_sum_dm3 33 5.7 1.134 1.228 1.134 1.228 qs_ot_get_p 119 10.2 0.001 0.001 1.192 1.201 qs_ot_get_derivative 113 11.2 0.001 0.001 1.179 1.187 pw_copy 2027 12.4 0.834 1.169 0.834 1.169 qmmm_env_create 1 2.0 0.016 0.022 1.133 1.139 transfer_pw2rs_40 119 14.1 0.247 0.308 0.988 1.108 pw_scatter_p 1095 14.8 0.967 1.031 0.967 1.031 multiply_cannon 2598 13.3 0.136 0.145 0.940 1.017 mp_sendrecv_dv 11067 12.3 0.869 0.936 0.869 0.936 pw_gather_p 964 14.0 0.682 0.933 0.682 0.933 pw_derive 1089 13.4 0.623 0.915 0.623 0.915 xc_functional_eval 238 13.1 0.003 0.004 0.771 0.893 transfer_rs2pw_40 119 11.3 0.152 0.190 0.835 0.879 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="MQAE_single_node", label="MQAE_single_node", y=144.767, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="MQAE_single_node", label="MQAE_single_node", y=43.922, 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=39.81699999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=47.653, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=24.267, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=11.234, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=8.275, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.354, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.239, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=2.928, 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=25.014999999999997, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.515, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.378, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.041, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=2.848, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=2.604, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.528, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.993, yerr=0.0 Summary: Performance test took 62 minutes. Status: OK --> 6ee92013cd0d STEP 43/44: CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' --> e70c6656185c STEP 44/44: ENTRYPOINT [] COMMIT run-cp2k-perf-openmp-943f145d --> 0495541884aa [Warning] one or more build args were not consumed: [GIT_COMMIT_SHA] Successfully tagged localhost/run-cp2k-perf-openmp-943f145d:latest 0495541884aad394127b03332f5018f280373853352fc2e071eadb5a7eecc958 Uploading artifacts... EndState: SUCCEEDED EndDate: 2026-09-17 16:28:54+00:00