StartDate: 2026-10-17 00:03:18+00:00 Worker: hzdr10 Memory: 64g CpuId: 32x AMD EPYC (1st Gen) (Naples ZP-B2) [Zen], 14nm SpackCache: ready CommitSHA: 0e878435791a2db5017b174dc90756ed5486064c CommitTime: 2026-10-16 23:14:31 +0200 CommitAuthor: Ritaj Tyagi CommitSubject: RI-RS: Report Σ^c occupation at first time point in RI-RS GW (#6297) STEP 1/44: FROM docker.io/ubuntu:26.04 STEP 2/44: ENV "PYTHON_CPU_COUNT"="32" --> Using cache d8b047f49c8ecaa1f27ea4af42bbd8301e9a68d6e464dae3d8a546e0eacfad1d --> d8b047f49c8e STEP 3/44: WORKDIR /opt/cp2k-toolchain --> Using cache a908f3696303aaf77768cf10923f8416aabb22bc518082de60681f9c419afc2a --> a908f3696303 STEP 4/44: COPY ./tools/toolchain/install_requirements*.sh ./ --> Using cache 42857755c894ecfb91fb643f45197d0d204e3099b6a2eb0762b561ccaf5cb1ec --> 42857755c894 STEP 5/44: RUN ./install_requirements.sh ubuntu:26.04 --> Using cache 87f051f272f4df448879a4110378598cb28db0c3b82f6bc5d1cb47a601a6a46f --> 87f051f272f4 STEP 6/44: RUN mkdir scripts --> Using cache ad76fc97e93bec9601a98ff2d607a00eb2b78aba7977418812576a841fe0c5e4 --> ad76fc97e93b 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 2f99b5dc091b9c7b507e4986ec938ab89c15555f2930469f2a7f495de5f7de58 --> 2f99b5dc091b STEP 8/44: COPY ./tools/toolchain/install_cp2k_toolchain.sh . --> Using cache 6c0874578954cd1102c4d1f1a658a557cfb82dbe4fd3284b4f0595bd3d254be2 --> 6c0874578954 STEP 9/44: RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run --> Using cache ee276532571e6bb8e88b6f4d39cb184ee6eb94462a33d662b7adf75ec51d9fa6 --> ee276532571e STEP 10/44: COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ --> Using cache 466b9582eed380b01a9b05f28dc5cc418b9c3290400ced99550056e856cd10cd --> 466b9582eed3 STEP 11/44: RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 15.2.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Installing CMake ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 4.00 seconds. ==================== Installing Ninja ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz ninja-v1.13.1.tar.gz: OK Checksum of ninja-v1.13.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.13.1 Step ninja took 6.00 seconds. --> Using cache e58c6d7c7bcd23f60b098f5ef193eaf968ebced48d3842a0c785ac3b6bc1b393 --> e58c6d7c7bcd STEP 12/44: COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ --> Using cache 0b489fc811e9475f9fac173ac52216230550aefe4b1381306379ca9a696b2187 --> 0b489fc811e9 STEP 13/44: RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ==================== Installing MPICH ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/mpich-5.0.2.tar.gz -O mpich-5.0.2.tar.gz mpich-5.0.2.tar.gz: OK Checksum of mpich-5.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.2 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.2/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.2/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.2/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.2/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.2/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.2/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.2/bin/mpifort Step mpich took 306.00 seconds. --> Using cache e12a97b35b23a01f868615b41d1ad8ed873f25db995236659c885cd9f84c2577 --> e12a97b35b23 STEP 14/44: COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ --> Using cache da9042f28675253d35d76568e02778b7c384dc57d6a6ae5073d29e239dfa74c9 --> da9042f28675 STEP 15/44: RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ==================== Installing OpenBLAS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.34.tar.gz -O OpenBLAS-0.3.34.tar.gz OpenBLAS-0.3.34.tar.gz: OK Checksum of OpenBLAS-0.3.34.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.34 Installing OpenBLAS library for native target Step openblas took 132.00 seconds. ==================== Installing GMP ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 35.00 seconds. --> Using cache b382f754ed56a78f0ed90176999fa0ec97b16d7fd9b73968fc4e2c02565f2ba0 --> b382f754ed56 STEP 16/44: COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ --> Using cache d442050416a3cfeb53a940dc2b2f8079d0843009ed380c2e706c8b7f438da121 --> d442050416a3 STEP 17/44: RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ==================== Installing FFTW ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 107.00 seconds. ==================== Installing Eigen ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 3.00 seconds. ==================== Installing LIBINT ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 127.00 seconds. ==================== Installing LIBXC ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxc-7.1.2.tar.bz2 -O libxc-7.1.2.tar.bz2 libxc-7.1.2.tar.bz2: OK Checksum of libxc-7.1.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.1.2 Installing CPU-only libxc into /opt/cp2k-toolchain/install/libxc-7.1.2 Step libxc took 75.00 seconds. ==================== Installing GreenX ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 4.00 seconds. --> 32a161480292 STEP 18/44: COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ --> 81df1d2fd7eb STEP 19/44: RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ==================== Installing Libxsmm ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxsmm-2.1.0.tar.gz -O libxsmm-2.1.0.tar.gz libxsmm-2.1.0.tar.gz: OK Checksum of libxsmm-2.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.1.0 Step libxsmm took 9.00 seconds. ==================== Installing LIBXS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 5.00 seconds. Step libxstream took 0.00 seconds. Step libGint took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 14.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --tries=5 --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --tries=5 --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 21.00 seconds. --> 14892ee8ac00 STEP 20/44: COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ --> bc8efd124b0e STEP 21/44: RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ==================== Installing ELPA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.002.tar.gz -O elpa-2026.02.002.tar.gz elpa-2026.02.002.tar.gz: OK Checksum of elpa-2026.02.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu Step elpa took 130.00 seconds. ==================== Installing Skala model ==================== Downloading skala model... wget --tries=5 --quiet https://huggingface.co/microsoft/skala-1.1/resolve/main/skala-1.1-rev1.fun -O skala-1.1-rev1.fun skala-1.1-rev1.fun: OK Checksum of skala-1.1-rev1.fun Ok skala-1.1-rev1.fun: OK Installing skala model to /opt/cp2k-toolchain/install/skala-1.1... Skala model installed successfully to /opt/cp2k-toolchain/install/skala-1.1 Step skala took 1.00 seconds. --> 6f35b6570b12 STEP 22/44: COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ --> c8870ade640d STEP 23/44: RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ==================== Installing GSL ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 66.00 seconds. ==================== Installing PLUMED ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/plumed-src-2.10.1.tgz -O plumed-src-2.10.1.tgz plumed-src-2.10.1.tgz: OK Checksum of plumed-src-2.10.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.10.1 Step plumed took 142.00 seconds. ==================== Installing libtorch ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-2.7.1 Step libtorch took 8.00 seconds. Step ftorch took 0.00 seconds. ==================== Installing GauXC ==================== wget --tries=5 --quiet https://github.com/wavefunction91/GauXC/archive/2c236c4ac9133dc70a7d668af5750eb6017a2aa4.tar.gz -O GauXC-2c236c4ac9133dc70a7d668af5750eb6017a2aa4.tar.gz GauXC-2c236c4ac9133dc70a7d668af5750eb6017a2aa4.tar.gz: OK Checksum of 2c236c4ac9133dc70a7d668af5750eb6017a2aa4.tar.gz Ok wget --tries=5 --quiet https://github.com/nlohmann/json/releases/download/v3.12.0/include.zip -O nlohmann-json-3.12.0-include.zip nlohmann-json-3.12.0-include.zip: OK Checksum of include.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/gauxc-1.1-skala-cp2k-fixes Step gauxc took 76.00 seconds. ==================== Installing DeePMD ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.1.0.tar.gz -O deepmd-kit-3.1.0.tar.gz deepmd-kit-3.1.0.tar.gz: OK Checksum of deepmd-kit-3.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.1.0 Step deepmd took 114.00 seconds. ==================== Installing Ace ======================= wget --tries=5 --quiet https://www.cp2k.org/static/downloads/ace-2025.12.4.p1.tar.gz -O ace-2025.12.4.p1.tar.gz ace-2025.12.4.p1.tar.gz: OK Checksum of ace-2025.12.4.p1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2025.12.4.p1 Step ace took 20.00 seconds. --> 1c40fca05cc6 STEP 24/44: COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ --> 06e37bcf38e4 STEP 25/44: RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ==================== Installing HDF5 ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 72.00 seconds. ==================== Installing libvdwxc ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 18.00 seconds. ==================== Installing Spglib ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/spglib-2.8.0.tar.gz -O spglib-2.8.0.tar.gz spglib-2.8.0.tar.gz: OK Checksum of spglib-2.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.8.0 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 9.00 seconds. ==================== Installing libwignernj ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libwignernj-0.8.0.tar.gz -O libwignernj-0.8.0.tar.gz libwignernj-0.8.0.tar.gz: OK Checksum of libwignernj-0.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libwignernj-0.8.0 Step libwignernj took 1.00 seconds. ==================== Installing libsmeagol ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libsmeagol-1.2.tar.gz -O libsmeagol-1.2.tar.gz libsmeagol-1.2.tar.gz: OK Checksum of libsmeagol-1.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libsmeagol-1.2 Step libsmeagol took 22.00 seconds. ==================== Installing libfci ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libfci-0.1.0.tar.gz -O libfci-0.1.0.tar.gz libfci-0.1.0.tar.gz: OK Checksum of libfci-0.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libfci-0.1.0 Step libfci took 5.00 seconds. ==================== Installing fmt ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 7.00 seconds. --> 57f57448a533 STEP 26/44: COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ --> fa0b130132dc STEP 27/44: RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 31.00 seconds. ==================== Installing pugixml ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 6.00 seconds. ==================== Installing SpFFT ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 7.00 seconds. ==================== Installing SpLA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.12.0.tar.gz -O SIRIUS-7.12.0.tar.gz SIRIUS-7.12.0.tar.gz: OK Checksum of SIRIUS-7.12.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.12.0 Step sirius took 134.00 seconds. ==================== Installing TREXIO ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/trexio-2.6.1.tar.gz -O trexio-2.6.1.tar.gz trexio-2.6.1.tar.gz: OK Checksum of trexio-2.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.6.1 Step trexio took 19.00 seconds. ==================== Installing MCL ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/mcl-3.0.0.tar.gz -O mcl-3.0.0.tar.gz mcl-3.0.0.tar.gz: OK Checksum of mcl-3.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mcl-3.0.0 Step MCL took 14.00 seconds. --> efaf6ae0a335 STEP 28/44: COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ --> 8a218465c458 STEP 29/44: RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ==================== Installing DBCSR ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Step DBCSR took 52.00 seconds. --> a91f5c76cb56 STEP 30/44: WORKDIR /opt/cp2k --> 0de9426d3355 STEP 31/44: COPY ./src ./src --> 4ae128821685 STEP 32/44: COPY ./data ./data --> 9cc8042f4a9a STEP 33/44: COPY ./tools/build_utils ./tools/build_utils --> ff016ffb6e8d STEP 34/44: COPY ./cmake ./cmake --> 278ae4e9de97 STEP 35/44: COPY ./CMakeLists.txt . --> ad14bdf5649a STEP 36/44: COPY ./CMakePresets.json . --> 6f714b7a0d21 STEP 37/44: COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ --> 2c3cc5554cca 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 -- Found CPU Libxc (7.1.2) -- 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-2.8.0/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 -- Found SCALAPACK: 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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - GauXC - Package directory: /opt/cp2k-toolchain/install/gauxc-1.1-skala-cp2k-fixes/lib/cmake/gauxc - OneDFT gradient fix: ON - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.8.0/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 - 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 - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - 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 - Skala/FTorch - OpenPMD After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (11.3s) -- Generating done (1.1s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done --> a0fe77e76588 STEP 39/44: COPY ./benchmarks ./benchmarks --> b5a89193d2d2 STEP 40/44: COPY ./tools/regtesting ./tools/regtesting --> 06b31d8985ed STEP 41/44: COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ --> 5bca4bc76060 STEP 42/44: RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft gauxc_onedft_gradients gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace deepmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius sirius_dftd3 sirius_dftd4 sirius_vcsqnm libvori libbqb libtorch mimic libvdwxc hdf5 trexio libfci libsmeagol greenx libwignernj ========== Checking Benchmark Inputs ========= Found 89 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 0.022 0.022 114.950 114.950 qs_mol_dyn_low 1 2.0 0.006 0.006 114.410 114.410 qs_forces 11 3.9 0.002 0.002 114.356 114.356 qs_energies 11 4.9 0.002 0.002 106.418 106.418 scf_env_do_scf 11 5.9 0.002 0.002 84.776 84.776 velocity_verlet 10 3.0 0.004 0.004 72.731 72.731 scf_env_do_scf_inner_loop 108 6.5 0.023 0.023 70.902 70.902 dbcsr_multiply_generic 2319 12.5 0.307 0.307 32.040 32.040 qs_scf_new_mos 108 7.5 0.001 0.001 29.241 29.241 qs_scf_loop_do_ot 108 8.5 0.001 0.001 29.239 29.239 ot_scf_mini 108 9.5 0.003 0.003 27.188 27.188 rebuild_ks_matrix 119 8.3 0.001 0.001 26.000 26.000 qs_ks_build_kohn_sham_matrix 119 9.3 0.028 0.028 25.999 25.999 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.327 23.327 calculate_rho_elec 119 8.7 1.041 1.041 23.326 23.326 qs_ks_update_qs_env 119 7.6 0.002 0.002 22.860 22.860 make_m2s 4638 13.5 0.061 0.061 19.479 19.479 grid_collocate_task_list 119 9.7 17.225 17.225 17.225 17.225 sum_up_and_integrate 119 10.3 0.003 0.003 16.282 16.282 integrate_v_rspace 119 11.3 0.212 0.212 16.247 16.247 make_images 4638 14.5 3.035 3.035 14.902 14.902 ot_mini 108 10.5 0.001 0.001 14.596 14.596 init_scf_loop 11 6.9 0.001 0.001 13.750 13.750 grid_integrate_task_list 119 12.3 13.400 13.400 13.400 13.400 init_scf_run 11 5.9 0.000 0.000 11.740 11.740 scf_env_initial_rho_setup 11 6.9 0.003 0.003 11.737 11.737 wfi_extrapolate 11 7.9 0.002 0.002 11.022 11.022 prepare_preconditioner 11 7.9 0.000 0.000 10.750 10.750 make_preconditioner 11 8.9 0.000 0.000 10.750 10.750 make_images_data 4638 15.5 0.043 0.043 10.714 10.714 hybrid_alltoall_any 4638 16.5 10.534 10.534 10.546 10.546 make_full_inverse_cholesky 11 9.9 0.003 0.003 9.898 9.898 fft_wrap_pw1pw2 1201 11.6 0.011 0.011 8.489 8.489 qs_ot_get_derivative 108 11.5 0.001 0.001 8.430 8.430 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.541 7.541 fft_wrap_pw1pw2_140 487 12.2 0.631 0.631 7.323 7.323 ot_diis_step 108 11.5 0.006 0.006 6.156 6.156 parallel_gemm_fm_cosma 81 9.0 6.127 6.127 6.127 6.127 multiply_cannon 2319 13.5 0.715 0.715 6.073 6.073 qs_ot_get_p 119 10.4 0.002 0.002 5.992 5.992 dbcsr_copy 2168 12.0 0.275 0.275 5.790 5.790 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 5.543 5.543 apply_single 119 13.6 0.001 0.001 5.542 5.542 dbcsr_copy_into_existing 22 7.9 5.497 5.497 5.498 5.498 dbcsr_make_dense_low 5870 15.5 0.038 0.038 5.326 5.326 make_dense_data 5870 16.5 4.122 4.122 5.271 5.271 density_rs2pw 119 9.7 0.006 0.006 5.060 5.060 multiply_cannon_loop 2319 14.5 0.186 0.186 4.844 4.844 multiply_cannon_multrec 2319 15.5 4.548 4.548 4.657 4.657 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.556 4.556 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.458 4.458 fft3d_s 1202 13.6 4.337 4.337 4.355 4.355 cp_fm_cholesky_invert 11 10.9 4.288 4.288 4.288 4.288 dbcsr_make_images_dense 4000 14.8 0.020 0.020 3.788 3.788 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.633 3.633 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.537 3.537 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.377 3.377 dbcsr_finalize 4961 13.9 0.381 0.381 3.129 3.129 qs_create_task_list 11 7.9 0.000 0.000 3.035 3.035 cp_fm_cholesky_decompose 22 10.9 3.035 3.035 3.035 3.035 generate_qs_task_list 11 8.9 1.917 1.917 3.035 3.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.740 2.740 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.705 2.705 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 2.683 2.683 qs_ot_p2m_diag 50 11.0 0.159 0.159 2.674 2.674 dbcsr_complete_redistribute 318 12.2 1.072 1.072 2.636 2.636 potential_pw2rs 119 12.3 0.070 0.070 2.635 2.635 pw_scatter_s 595 14.2 2.593 2.593 2.593 2.593 calculate_dm_sparse 119 9.5 0.001 0.001 2.371 2.371 dbcsr_merge_all 4574 15.0 1.796 1.796 2.354 2.354 ------------------------------------------------------------------------------- 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 0.023 0.031 59.088 59.089 qs_mol_dyn_low 1 2.0 0.004 0.008 58.833 58.839 qs_forces 11 3.9 0.002 0.003 58.790 58.793 qs_energies 11 4.9 0.002 0.002 55.594 55.599 scf_env_do_scf 11 5.9 0.001 0.001 50.424 50.427 scf_env_do_scf_inner_loop 108 6.5 0.005 0.026 45.819 45.820 velocity_verlet 10 3.0 0.001 0.004 33.954 33.955 dbcsr_multiply_generic 2319 12.5 0.089 0.101 23.937 24.217 qs_scf_new_mos 108 7.5 0.001 0.002 19.257 19.449 qs_scf_loop_do_ot 108 8.5 0.001 0.002 19.256 19.447 rebuild_ks_matrix 119 8.3 0.001 0.001 18.882 19.063 qs_ks_build_kohn_sham_matrix 119 9.3 0.031 0.043 18.881 19.063 multiply_cannon 2319 13.5 0.160 0.189 17.873 18.887 ot_scf_mini 108 9.5 0.003 0.004 18.352 18.556 multiply_cannon_loop 2319 14.5 0.083 0.098 16.857 17.499 qs_ks_update_qs_env 119 7.6 0.002 0.002 16.925 17.085 mp_waitall_1 160523 16.6 13.671 16.528 13.671 16.528 multiply_cannon_metrocomm3 18552 15.5 0.036 0.040 10.456 12.934 qs_rho_update_rho_low 119 7.7 0.001 0.001 12.612 12.636 calculate_rho_elec 119 8.7 0.032 0.034 12.611 12.636 sum_up_and_integrate 119 10.3 0.004 0.007 12.074 12.135 integrate_v_rspace 119 11.3 0.006 0.010 12.053 12.112 ot_mini 108 10.5 0.001 0.001 10.506 10.741 grid_collocate_task_list 119 9.7 7.084 7.427 7.084 7.427 grid_integrate_task_list 119 12.3 6.913 7.252 6.913 7.252 multiply_cannon_multrec 18552 15.5 4.148 6.090 4.158 6.102 qs_ot_get_derivative 108 11.5 0.001 0.001 5.526 5.734 density_rs2pw 119 9.7 0.007 0.011 5.000 5.297 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.777 4.952 apply_single 119 13.6 0.000 0.001 4.777 4.952 mp_irecv_dv 46832 16.1 1.738 4.936 1.738 4.936 ot_diis_step 108 11.5 0.005 0.007 4.930 4.930 multiply_cannon_metrocomm4 16233 15.5 0.036 0.038 1.755 4.763 init_scf_loop 11 6.9 0.001 0.001 4.586 4.587 potential_pw2rs 119 12.3 0.006 0.008 4.203 4.262 make_m2s 4638 13.5 0.044 0.048 3.880 4.149 transfer_rs2pw 487 10.6 0.007 0.011 3.555 3.907 init_scf_run 11 5.9 0.000 0.000 3.810 3.813 scf_env_initial_rho_setup 11 6.9 0.000 0.004 3.810 3.811 make_images 4638 14.5 0.105 0.112 3.403 3.586 fft_wrap_pw1pw2 1201 11.6 0.013 0.019 3.346 3.483 transfer_pw2rs 487 13.2 0.004 0.007 3.374 3.390 fft3d_ps 1201 13.6 0.947 1.296 2.957 3.219 wfi_extrapolate 11 7.9 0.001 0.002 3.188 3.188 mp_waitany 9880 13.7 2.126 2.958 2.126 2.958 qs_ot_get_p 119 10.4 0.001 0.002 2.571 2.872 fft_wrap_pw1pw2_140 487 12.2 0.107 0.183 2.644 2.750 mp_sum_l 11052 13.6 1.632 2.429 1.632 2.429 prepare_preconditioner 11 7.9 0.000 0.000 2.281 2.317 make_preconditioner 11 8.9 0.000 0.000 2.281 2.316 mp_alltoall_z22v 1201 15.6 1.822 2.316 1.822 2.316 make_images_data 4638 15.5 0.036 0.043 1.853 2.293 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.158 2.179 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.116 2.155 mp_sum_d 4145 11.9 1.358 2.125 1.358 2.125 transfer_rs2pw_140 130 11.5 0.225 0.376 1.763 2.114 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.806 1.947 hybrid_alltoall_any 4638 16.5 0.068 0.210 1.497 1.937 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 1.717 1.856 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.668 1.673 transfer_pw2rs_140 130 13.9 0.291 0.559 1.471 1.590 mp_sendrecv_dv 11067 12.7 1.397 1.560 1.397 1.560 transfer_pw2rs_50 119 14.3 0.473 0.702 1.406 1.546 mp_alltoall_d11v 1715 13.8 1.320 1.512 1.320 1.512 multiply_cannon_metrocomm1 18552 15.5 0.018 0.020 0.263 1.498 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.416 1.487 make_images_pack 4638 15.5 0.844 1.381 0.853 1.390 transfer_rs2pw_50 119 11.7 0.294 0.442 1.301 1.368 yz_to_x 487 14.3 0.070 0.107 0.973 1.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64", label="H2O-64", y=114.95, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64", label="H2O-64", y=59.088, 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=57.619, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.225, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.4, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=10.534, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=6.127, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=5.497, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.548, 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=25.078000000000003, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.084, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.913, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.068, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=0.0, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.148, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=13.671, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.126, 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 0.020 0.020 124.410 124.410 qs_mol_dyn_low 1 2.0 0.005 0.005 123.768 123.768 qs_forces 11 3.9 0.002 0.002 123.719 123.719 qs_energies 11 4.9 0.002 0.002 114.385 114.385 scf_env_do_scf 11 5.9 0.001 0.001 93.394 93.394 velocity_verlet 10 3.0 0.003 0.003 82.505 82.505 scf_env_do_scf_inner_loop 96 6.5 0.020 0.020 78.323 78.323 rebuild_ks_matrix 107 8.3 0.001 0.001 34.296 34.296 qs_ks_build_kohn_sham_matrix 107 9.3 0.025 0.025 34.295 34.295 qs_rho_update_rho_low 107 7.7 0.001 0.001 31.260 31.260 calculate_rho_elec 107 8.7 0.944 0.944 31.259 31.259 qs_ks_update_qs_env 107 7.6 0.001 0.001 29.568 29.568 dbcsr_multiply_generic 1999 12.5 0.218 0.218 26.677 26.677 grid_collocate_task_list 107 9.7 25.593 25.593 25.593 25.593 sum_up_and_integrate 107 10.3 0.004 0.004 25.043 25.043 integrate_v_rspace 107 11.3 0.131 0.131 24.935 24.935 qs_scf_new_mos 96 7.5 0.001 0.001 24.070 24.070 qs_scf_loop_do_ot 96 8.5 0.001 0.001 24.069 24.069 ot_scf_mini 96 9.5 0.003 0.003 22.152 22.152 grid_integrate_task_list 107 12.3 21.864 21.864 21.864 21.864 make_m2s 3998 13.5 0.058 0.058 16.647 16.647 init_scf_loop 11 6.9 0.001 0.001 14.931 14.931 ot_mini 96 10.5 0.001 0.001 13.005 13.005 make_images 3998 14.5 2.391 2.391 12.824 12.824 prepare_preconditioner 11 7.9 0.000 0.000 10.859 10.859 make_preconditioner 11 8.9 0.000 0.000 10.859 10.859 init_scf_run 11 5.9 0.000 0.000 10.728 10.728 scf_env_initial_rho_setup 11 6.9 0.002 0.002 10.725 10.725 wfi_extrapolate 11 7.9 0.002 0.002 9.950 9.950 make_full_inverse_cholesky 11 9.9 0.004 0.004 9.944 9.944 make_images_data 3998 15.5 0.040 0.040 9.441 9.441 hybrid_alltoall_any 3998 16.5 9.264 9.264 9.276 9.276 fft_wrap_pw1pw2 1081 11.6 0.010 0.010 8.441 8.441 qs_ot_get_derivative 96 11.5 0.002 0.002 8.106 8.106 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.819 7.819 fft_wrap_pw1pw2_140 439 12.2 0.587 0.587 7.045 7.045 parallel_gemm_fm_cosma 81 9.0 6.038 6.038 6.038 6.038 dbcsr_copy 1921 12.0 0.296 0.296 5.268 5.268 multiply_cannon 1999 13.5 0.351 0.351 5.082 5.082 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.975 4.975 dbcsr_copy_into_existing 22 7.9 4.955 4.955 4.956 4.956 ot_diis_step 96 11.5 0.005 0.005 4.890 4.890 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.753 4.753 apply_single 107 13.6 0.001 0.001 4.753 4.753 density_rs2pw 107 9.7 0.006 0.006 4.723 4.723 cp_fm_cholesky_invert 11 10.9 4.590 4.590 4.590 4.590 dbcsr_make_dense_low 4994 15.5 0.034 0.034 4.569 4.569 make_dense_data 4994 16.5 3.677 3.677 4.520 4.520 fft3d_s 1082 13.6 4.444 4.444 4.450 4.450 multiply_cannon_loop 1999 14.5 0.074 0.074 4.429 4.429 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.354 4.354 multiply_cannon_multrec 1999 15.5 4.259 4.259 4.354 4.354 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.061 4.061 qs_ot_get_p 107 10.4 0.002 0.002 3.741 3.741 qs_create_task_list 11 7.9 0.000 0.000 3.583 3.583 generate_qs_task_list 11 8.9 2.362 2.362 3.582 3.582 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 3.377 3.377 dbcsr_make_images_dense 3408 14.7 0.018 0.018 3.335 3.335 potential_pw2rs 107 12.3 0.071 0.071 2.941 2.941 cp_fm_cholesky_decompose 22 10.9 2.771 2.771 2.771 2.771 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.712 2.712 calculate_dm_sparse 107 9.5 0.001 0.001 2.573 2.573 ------------------------------------------------------------------------------- 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 0.021 0.028 76.461 76.461 qs_mol_dyn_low 1 2.0 0.004 0.004 76.214 76.214 qs_forces 11 3.9 0.002 0.003 76.172 76.173 qs_energies 11 4.9 0.002 0.002 71.669 71.674 scf_env_do_scf 11 5.9 0.001 0.001 65.583 65.586 scf_env_do_scf_inner_loop 96 6.5 0.004 0.020 59.734 59.734 velocity_verlet 10 3.0 0.001 0.004 45.403 45.404 rebuild_ks_matrix 107 8.3 0.001 0.001 28.995 29.192 qs_ks_build_kohn_sham_matrix 107 9.3 0.028 0.037 28.994 29.191 qs_ks_update_qs_env 107 7.6 0.002 0.002 25.679 25.857 sum_up_and_integrate 107 10.3 0.004 0.006 22.949 22.994 integrate_v_rspace 107 11.3 0.006 0.008 22.929 22.977 qs_rho_update_rho_low 107 7.7 0.001 0.001 22.833 22.849 calculate_rho_elec 107 8.7 0.029 0.030 22.833 22.848 dbcsr_multiply_generic 1999 12.5 0.079 0.092 21.006 21.373 grid_integrate_task_list 107 12.3 18.273 18.642 18.273 18.642 grid_collocate_task_list 107 9.7 18.091 18.505 18.091 18.505 multiply_cannon 1999 13.5 0.143 0.167 15.914 16.905 qs_scf_new_mos 96 7.5 0.001 0.001 16.493 16.784 qs_scf_loop_do_ot 96 8.5 0.001 0.002 16.492 16.783 ot_scf_mini 96 9.5 0.002 0.004 15.732 16.036 multiply_cannon_loop 1999 14.5 0.073 0.083 15.032 16.010 mp_waitall_1 138831 16.5 11.840 14.534 11.840 14.534 multiply_cannon_metrocomm3 15992 15.5 0.031 0.034 9.119 11.701 ot_mini 96 10.5 0.001 0.001 8.999 9.332 init_scf_loop 11 6.9 0.001 0.001 5.832 5.833 multiply_cannon_multrec 15992 15.5 3.860 5.031 3.869 5.040 qs_ot_get_derivative 96 11.5 0.001 0.001 4.662 4.971 density_rs2pw 107 9.7 0.006 0.008 4.314 4.795 init_scf_run 11 5.9 0.000 0.000 4.760 4.760 scf_env_initial_rho_setup 11 6.9 0.000 0.004 4.759 4.760 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.240 4.451 apply_single 107 13.6 0.000 0.001 4.240 4.451 wfi_extrapolate 11 7.9 0.001 0.002 4.299 4.299 ot_diis_step 96 11.5 0.004 0.006 4.298 4.298 mp_irecv_dv 40800 16.0 1.613 4.191 1.613 4.191 multiply_cannon_metrocomm4 13993 15.5 0.031 0.034 1.630 4.188 potential_pw2rs 107 12.3 0.006 0.007 3.666 3.722 transfer_rs2pw 439 10.6 0.007 0.009 3.088 3.629 make_m2s 3998 13.5 0.038 0.042 3.328 3.520 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.484 3.505 make_images 3998 14.5 0.093 0.097 2.911 3.094 transfer_pw2rs 439 13.2 0.004 0.006 2.989 2.997 fft_wrap_pw1pw2 1081 11.6 0.012 0.016 2.835 2.983 mp_waitany 8968 13.7 1.893 2.792 1.893 2.792 fft3d_ps 1081 13.6 0.845 1.027 2.479 2.784 qs_ot_get_p 107 10.4 0.001 0.002 2.103 2.499 prepare_preconditioner 11 7.9 0.000 0.000 2.319 2.363 make_preconditioner 11 8.9 0.000 0.000 2.319 2.363 mp_sum_l 9500 13.5 1.280 2.306 1.280 2.306 fft_wrap_pw1pw2_140 439 12.2 0.091 0.129 2.248 2.297 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.170 2.216 transfer_rs2pw_140 118 11.5 0.197 0.275 1.543 2.074 make_images_data 3998 15.5 0.032 0.036 1.585 2.014 mp_alltoall_z22v 1081 15.6 1.465 1.947 1.465 1.947 mp_alltoall_d11v 1601 13.7 1.325 1.899 1.325 1.899 mp_sum_d 3715 11.8 1.086 1.772 1.086 1.772 hybrid_alltoall_any 3998 16.5 0.059 0.196 1.279 1.676 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.639 1.646 qs_ot_get_derivative_diag 43 12.0 0.001 0.001 1.483 1.634 qs_ot_get_derivative_taylor 53 13.0 0.001 0.002 1.415 1.572 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64_nonortho", label="H2O-64_nonortho", y=124.41, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64_nonortho", label="H2O-64_nonortho", y=76.461, 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=52.437, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=25.593, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.864, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.264, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=6.038, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=4.955, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.259, 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=22.445, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=18.091, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=18.273, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.059, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="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=3.86, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=11.84, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.893, 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 0.022 0.022 161.048 161.048 qs_mol_dyn_low 1 2.0 0.005 0.005 160.122 160.122 qs_forces 11 3.9 0.002 0.002 160.074 160.074 qs_energies 11 4.9 0.002 0.002 146.328 146.328 velocity_verlet 10 3.0 0.004 0.004 127.003 127.003 scf_env_do_scf 11 5.9 0.005 0.005 126.447 126.447 scf_env_do_scf_inner_loop 106 6.8 0.024 0.024 109.647 109.647 rebuild_ks_matrix 117 8.5 0.001 0.001 68.497 68.497 qs_ks_build_kohn_sham_matrix 117 9.5 0.029 0.029 68.497 68.497 qs_ks_update_qs_env 120 7.8 0.002 0.002 60.935 60.935 qs_rho_update_rho_low 117 7.9 0.001 0.001 43.894 43.894 calculate_rho_elec 117 8.9 1.650 1.650 43.893 43.893 fft_wrap_pw1pw2 2000 12.9 0.029 0.029 34.887 34.887 grid_collocate_task_list 117 9.9 34.198 34.198 34.198 34.198 fft_wrap_pw1pw2_200 1298 14.3 2.088 2.088 32.931 32.931 sum_up_and_integrate 117 10.5 0.006 0.006 30.897 30.897 integrate_v_rspace 117 11.5 0.074 0.074 30.788 30.788 qs_vxc_create 117 10.5 0.003 0.003 29.080 29.080 xc_vxc_pw_create 117 11.5 1.784 1.784 29.077 29.077 grid_integrate_task_list 117 12.5 26.683 26.683 26.683 26.683 dbcsr_multiply_generic 2077 12.5 0.198 0.198 18.842 18.842 xc_pw_derive 702 13.5 0.004 0.004 18.793 18.793 qs_scf_new_mos 106 7.8 0.001 0.001 16.946 16.946 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.945 16.945 fft3d_s 2001 14.9 16.800 16.800 16.840 16.840 init_scf_loop 14 6.8 0.001 0.001 16.730 16.730 xc_rho_set_and_dset_create 117 12.5 1.285 1.285 15.457 15.457 ot_scf_mini 106 9.8 0.003 0.003 15.299 15.299 pw_scatter_s 1053 15.2 13.037 13.037 13.037 13.037 xc_pw_divergence 117 12.5 0.002 0.002 11.733 11.733 make_m2s 4154 13.5 0.050 0.050 10.764 10.764 init_scf_run 11 5.9 0.000 0.000 9.793 9.793 scf_env_initial_rho_setup 11 6.9 0.002 0.002 9.790 9.790 ot_mini 106 10.8 0.001 0.001 9.239 9.239 wfi_extrapolate 11 7.9 0.002 0.002 9.027 9.027 make_images 4154 14.5 1.808 1.808 8.163 8.163 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.111 8.111 density_rs2pw 117 9.9 0.006 0.006 8.045 8.045 prepare_preconditioner 14 7.8 0.000 0.000 7.967 7.967 make_preconditioner 14 8.8 0.000 0.000 7.967 7.967 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 7.718 7.718 qs_ot_get_derivative 106 11.8 0.001 0.001 6.228 6.228 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 6.023 6.023 make_images_data 4154 15.5 0.034 0.034 5.456 5.456 hybrid_alltoall_any 4154 16.5 5.301 5.301 5.309 5.309 dbcsr_copy 4844 12.9 0.295 0.295 5.267 5.267 parallel_gemm_fm_cosma 96 8.9 5.091 5.091 5.091 5.091 dbcsr_copy_into_existing 22 7.9 4.948 4.948 4.949 4.949 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.551 4.551 potential_pw2rs 117 12.5 0.106 0.106 4.031 4.031 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.000 4.000 multiply_cannon 2077 13.5 0.221 0.221 3.933 3.933 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.686 3.686 pw_poisson_solve 117 10.5 0.002 0.002 3.676 3.676 multiply_cannon_loop 2077 14.5 0.050 0.050 3.502 3.502 multiply_cannon_multrec 2077 15.5 3.371 3.371 3.451 3.451 dbcsr_make_dense_low 4932 15.7 0.033 0.033 3.267 3.267 make_dense_data 4932 16.7 2.619 2.619 3.222 3.222 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 3.069 3.069 qs_create_task_list 11 7.9 0.001 0.001 3.038 3.038 generate_qs_task_list 11 8.9 2.121 2.121 3.038 3.038 ot_diis_step 106 11.8 0.005 0.005 3.001 3.001 make_full_single_inverse 14 9.8 0.002 0.002 2.913 2.913 pw_integral_ab_c1d_c1d_gs 117 11.5 2.757 2.757 2.757 2.757 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.677 2.677 apply_single 120 13.8 0.001 0.001 2.676 2.676 qs_ot_get_p 120 10.5 0.002 0.002 2.400 2.400 xc_functional_eval 117 13.5 0.002 0.002 2.318 2.318 pbe_lda_eval 117 14.5 2.316 2.316 2.316 2.316 dbcsr_make_images_dense 3392 14.9 0.016 0.016 2.248 2.248 cp_fm_cholesky_invert 14 10.8 2.235 2.235 2.235 2.235 calculate_dm_sparse 117 9.7 0.001 0.001 1.894 1.894 compute_matrix_w 11 5.9 0.000 0.000 1.863 1.863 calculate_w_matrix_ot 11 6.9 0.014 0.014 1.863 1.863 arnoldi_generalized_ev 14 10.8 0.000 0.000 1.819 1.819 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.034 1.740 1.740 dbcsr_complete_redistribute 309 11.8 0.896 0.896 1.709 1.709 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.682 1.682 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.596 1.596 gev_build_subspace 23 11.5 0.011 0.011 1.586 1.586 build_core_ppl_forces 11 5.9 1.556 1.556 1.556 1.556 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.463 1.463 dbcsr_finalize 4569 14.0 0.153 0.153 1.449 1.449 dbcsr_sym_matrix_vector_mult_l 1269 13.5 1.364 1.364 1.374 1.374 pw_gather_s 947 14.5 1.365 1.365 1.365 1.365 fft_wrap_pw1pw2_70 234 13.2 0.065 0.065 1.362 1.362 pw_copy 1755 13.0 1.361 1.361 1.361 1.361 cp_fm_cholesky_decompose 28 10.5 1.344 1.344 1.344 1.344 copy_dbcsr_to_fm 143 10.8 0.097 0.097 1.282 1.282 make_basis_sm 14 9.3 0.001 0.001 1.282 1.282 build_overlap_matrix_low 22 6.9 1.110 1.110 1.263 1.263 build_kinetic_matrix_low 22 6.9 1.123 1.123 1.254 1.254 qs_ot_p2m_diag 19 11.0 0.062 0.062 1.249 1.249 pw_derive 1053 13.8 1.187 1.187 1.187 1.187 dbcsr_make_undense 1540 14.1 1.035 1.035 1.168 1.168 cp_dbcsr_syevd 19 12.0 0.002 0.002 1.080 1.080 dbcsr_make_dense 1540 14.1 0.005 0.005 1.067 1.067 dbcsr_merge_all 4154 15.2 0.675 0.675 0.980 0.980 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.968 0.968 cp_fm_diag_elpa_base 19 14.0 0.951 0.951 0.968 0.968 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.935 0.935 reorthogonalize_vectors 10 9.0 0.000 0.000 0.917 0.917 pw_copy_from_array 1053 15.2 0.894 0.894 0.894 0.894 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.834 0.834 qs_init_subsys 1 2.0 0.001 0.001 0.827 0.827 qs_env_setup 1 3.0 0.000 0.000 0.813 0.813 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.813 0.813 pw_env_rebuild 1 5.0 0.000 0.000 0.813 0.813 pw_grid_setup 4 6.0 0.000 0.000 0.811 0.811 pw_grid_setup_internal 4 7.0 0.015 0.015 0.797 0.797 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.767 0.767 dbcsr_add_d 1879 13.1 0.003 0.003 0.715 0.715 pw_grid_sort 4 8.0 0.530 0.530 0.714 0.714 dbcsr_add_anytype 1879 14.1 0.257 0.257 0.713 0.713 dbcsr_sort_indices 6846 16.6 0.697 0.697 0.697 0.697 transfer_dbcsr_to_fm 14 10.8 0.011 0.011 0.654 0.654 pw_poisson_set 118 11.5 0.003 0.003 0.637 0.637 pw_axpy 1170 12.0 0.630 0.630 0.630 0.630 dbcsr_iterator_start 35347 15.3 0.571 0.571 0.609 0.609 pw_copy_to_array 947 14.5 0.592 0.592 0.592 0.592 dbcsr_special_finalize 4154 15.5 0.009 0.009 0.589 0.589 quick_finalize 4349 16.6 0.059 0.059 0.576 0.576 dbcsr_iterator_stop 35347 15.3 0.556 0.556 0.570 0.570 calculate_rho_core 11 7.9 0.280 0.280 0.547 0.547 transfer_pw2rs 479 13.4 0.003 0.003 0.543 0.543 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.367 0.367 0.543 0.543 build_core_ppl 11 7.9 0.534 0.534 0.534 0.534 grid_create_task_list 11 9.9 0.512 0.512 0.512 0.512 transfer_fm_to_dbcsr 14 9.8 0.001 0.001 0.502 0.502 transfer_rs2pw 479 10.8 0.007 0.007 0.500 0.500 dbcsr_to_fm_plan_create 14 12.8 0.328 0.328 0.453 0.453 transfer_pw2rs_200 128 14.1 0.428 0.428 0.428 0.428 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.423 0.423 fft_wrap_pw1pw2_30 234 13.2 0.027 0.027 0.416 0.416 distribute_tasks 11 9.9 0.405 0.405 0.405 0.405 transfer_rs2pw_200 128 11.7 0.376 0.376 0.376 0.376 dbcsr_make_untransposed_blocks 2537 13.5 0.249 0.249 0.375 0.375 dbcsr_set 7009 14.0 0.005 0.005 0.372 0.372 dbcsr_zero 7009 15.0 0.367 0.367 0.367 0.367 cp_fm_uplo_to_full 47 13.4 0.358 0.358 0.358 0.358 ot_scf_init 14 7.8 0.002 0.002 0.349 0.349 mp_alltoall_d11v 1526 13.9 0.341 0.341 0.341 0.341 dbcsr_data_new 196781 15.4 0.320 0.320 0.320 0.320 dbcsr_work_destroy_all 8503 15.9 0.193 0.193 0.308 0.308 pw_zero 585 13.0 0.301 0.301 0.301 0.301 calculate_first_density_matrix 1 7.0 0.000 0.000 0.298 0.298 dbcsr_reserve_blocks 1093 14.3 0.252 0.252 0.286 0.286 copy_fm_to_dbcsr_bc 180 11.8 0.106 0.106 0.254 0.254 dbcsr_dot 1125 12.2 0.220 0.220 0.253 0.253 dbcsr_create_new 25753 14.9 0.213 0.213 0.248 0.248 dbcsr_add_wm_from_matrix 460 13.1 0.196 0.196 0.248 0.248 dbcsr_make_index_list 4154 14.5 0.241 0.241 0.241 0.241 build_neighbor_lists_sab_all 11 7.9 0.228 0.228 0.228 0.228 qs_ot_p2m_taylor 101 11.6 0.001 0.001 0.228 0.228 dbcsr_work_create 8503 14.9 0.086 0.086 0.214 0.214 build_core_ppnl_forces 11 5.9 0.213 0.213 0.213 0.213 arnoldi_normal_ev 134 12.4 0.003 0.003 0.185 0.185 dbcsr_new_transposed 892 13.5 0.046 0.046 0.185 0.185 sort_shells 4 9.0 0.183 0.183 0.183 0.183 dbcsr_data_release 259500 16.1 0.173 0.173 0.173 0.173 ------------------------------------------------------------------------------- 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 0.025 0.035 106.102 106.102 qs_mol_dyn_low 1 2.0 0.004 0.006 105.915 105.920 qs_forces 11 3.9 0.002 0.003 105.866 105.867 qs_energies 11 4.9 0.001 0.002 97.923 97.928 scf_env_do_scf 11 5.9 0.001 0.006 91.445 91.447 velocity_verlet 10 3.0 0.001 0.003 83.922 83.923 scf_env_do_scf_inner_loop 106 6.8 0.005 0.024 81.836 81.836 rebuild_ks_matrix 117 8.5 0.001 0.001 53.751 53.891 qs_ks_build_kohn_sham_matrix 117 9.5 0.037 0.047 53.750 53.891 qs_ks_update_qs_env 120 7.8 0.002 0.002 47.723 47.847 sum_up_and_integrate 117 10.5 0.010 0.019 34.630 34.692 integrate_v_rspace 117 11.5 0.007 0.010 34.558 34.651 qs_rho_update_rho_low 117 7.9 0.001 0.001 31.787 31.812 calculate_rho_elec 117 8.9 0.053 0.057 31.786 31.811 grid_integrate_task_list 117 12.5 24.989 25.435 24.989 25.435 grid_collocate_task_list 117 9.9 22.256 22.740 22.256 22.740 fft_wrap_pw1pw2 2000 12.9 0.039 0.058 15.916 17.151 fft3d_ps 2000 14.9 4.433 6.594 14.096 16.399 dbcsr_multiply_generic 2077 12.5 0.074 0.083 15.547 15.714 fft_wrap_pw1pw2_200 1298 14.3 0.414 0.673 14.654 15.541 mp_alltoall_z22v 2000 16.9 8.861 13.685 8.861 13.685 qs_vxc_create 117 10.5 0.004 0.007 13.129 13.455 xc_vxc_pw_create 117 11.5 0.122 0.182 13.125 13.452 multiply_cannon 2077 13.5 0.136 0.148 11.446 12.023 mp_waitall_1 144833 16.6 9.912 11.932 9.912 11.932 qs_scf_new_mos 106 7.8 0.001 0.001 11.635 11.778 qs_scf_loop_do_ot 106 8.8 0.001 0.001 11.634 11.777 multiply_cannon_loop 2077 14.5 0.071 0.078 10.848 11.311 ot_scf_mini 106 9.8 0.002 0.003 10.988 11.143 xc_pw_derive 702 13.5 0.008 0.012 9.217 9.981 init_scf_loop 14 6.8 0.001 0.001 9.589 9.589 density_rs2pw 117 9.9 0.008 0.012 8.928 9.476 potential_pw2rs 117 12.5 0.009 0.013 7.843 7.943 multiply_cannon_metrocomm3 16616 15.5 0.030 0.033 6.595 7.742 x_to_yz 936 16.2 0.387 0.644 5.126 7.321 xc_rho_set_and_dset_create 117 12.5 0.121 0.186 6.942 7.144 ot_mini 106 10.8 0.001 0.001 6.603 6.769 yz_to_x 830 15.8 0.330 0.493 4.430 6.678 transfer_rs2pw 479 10.8 0.010 0.014 6.020 6.603 transfer_pw2rs 479 13.4 0.007 0.011 6.303 6.339 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 6.144 6.159 xc_pw_divergence 117 12.5 0.004 0.005 5.671 6.072 mp_waitany 9728 13.9 4.000 5.675 4.000 5.675 init_scf_run 11 5.9 0.000 0.000 4.914 4.918 scf_env_initial_rho_setup 11 6.9 0.000 0.004 4.914 4.914 wfi_extrapolate 11 7.9 0.001 0.001 4.491 4.491 qs_ot_get_derivative 106 11.8 0.001 0.001 3.977 4.129 transfer_rs2pw_200 128 11.7 0.666 1.020 3.378 3.970 multiply_cannon_multrec 16616 15.5 2.788 3.787 2.796 3.795 transfer_pw2rs_200 128 14.1 0.833 1.387 3.333 3.638 prepare_preconditioner 14 7.8 0.000 0.000 2.812 2.836 make_preconditioner 14 8.8 0.000 0.000 2.812 2.836 multiply_cannon_metrocomm4 14539 15.5 0.030 0.032 1.134 2.775 mp_irecv_dv 42865 16.1 1.122 2.772 1.122 2.772 make_m2s 4154 13.5 0.038 0.041 2.624 2.757 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.608 2.712 apply_single 120 13.8 0.000 0.000 2.607 2.712 transfer_pw2rs_70 117 14.5 0.714 1.183 2.275 2.619 ot_diis_step 106 11.8 0.004 0.005 2.593 2.593 mp_alltoall_d11v 1771 13.7 2.015 2.544 2.015 2.544 mp_sum_d 3835 11.6 1.513 2.543 1.513 2.543 make_images 4154 14.5 0.098 0.104 2.259 2.365 mp_sendrecv_dv 10881 12.9 2.074 2.287 2.074 2.287 rs_gather_matrices 117 12.5 0.030 0.040 1.692 2.231 qs_ot_get_derivative_taylor 89 12.9 0.002 0.003 1.962 2.108 transfer_rs2pw_70 117 11.9 0.403 0.663 1.951 1.984 xc_functional_eval 117 13.5 0.002 0.004 1.794 1.951 pbe_lda_eval 117 14.5 1.792 1.947 1.792 1.947 pw_copy 1755 13.0 1.012 1.819 1.012 1.819 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.599 1.740 pw_derive 1053 13.8 0.803 1.576 0.803 1.576 make_images_data 4154 15.5 0.031 0.034 1.198 1.564 pw_poisson_solve 117 10.5 0.003 0.004 1.034 1.532 mp_sum_l 9736 13.6 1.032 1.527 1.032 1.527 qs_ot_get_p 120 10.5 0.001 0.001 1.280 1.448 make_full_single_inverse 14 9.8 0.001 0.002 1.381 1.406 make_full_inverse_cholesky 14 9.8 0.000 0.000 1.358 1.378 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.242 1.242 fft_wrap_pw1pw2_70 234 13.2 0.026 0.036 0.942 1.232 hybrid_alltoall_any 4154 16.5 0.050 0.149 0.971 1.164 cp_dbcsr_sm_fm_multiply 46 9.3 0.001 0.002 1.154 1.157 build_core_ppl_forces 11 5.9 0.925 1.069 0.925 1.069 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 0.987 1.025 pw_poisson_set 118 11.5 0.003 0.005 0.526 1.025 parallel_gemm_fm_cosma 96 8.9 0.849 0.852 0.849 0.852 mp_irecv_dm3 1536 13.9 0.328 0.849 0.328 0.849 qs_ot_get_orbitals 106 10.8 0.000 0.001 0.838 0.849 make_images_pack 4154 15.5 0.490 0.762 0.498 0.770 cp_fm_cholesky_invert 14 10.8 0.752 0.764 0.752 0.764 calculate_dm_sparse 117 9.7 0.000 0.001 0.725 0.750 rs_grid_zero 139 14.6 0.421 0.744 0.421 0.744 mp_allgather_i34 2077 14.5 0.319 0.729 0.319 0.729 pw_gather_p 947 14.5 0.410 0.724 0.410 0.724 mp_isendrecv_dv 10881 15.5 0.319 0.666 0.319 0.666 transfer_pw2rs_30 117 14.5 0.186 0.245 0.592 0.641 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.592 0.636 pw_axpy 1170 12.0 0.389 0.622 0.389 0.622 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.585 0.621 transfer_rs2pw_30 117 11.9 0.117 0.152 0.574 0.603 pw_copy_to_array 947 14.5 0.316 0.571 0.316 0.571 dbcsr_dot 1125 12.2 0.089 0.128 0.404 0.567 pw_scatter_p 1053 15.2 0.355 0.557 0.355 0.557 make_images_sizes 4154 15.5 0.004 0.004 0.347 0.541 mp_alltoall_i44 4154 16.5 0.343 0.538 0.343 0.538 make_basis_sm 14 9.3 0.001 0.001 0.522 0.526 dbcsr_complete_redistribute 309 11.8 0.048 0.056 0.384 0.506 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.468 0.497 pw_copy_from_array 1053 15.2 0.253 0.488 0.253 0.488 copy_dbcsr_to_fm 143 10.8 0.012 0.016 0.389 0.470 pw_zero 585 13.0 0.242 0.467 0.242 0.467 multiply_cannon_metrocomm1 16616 15.5 0.015 0.017 0.137 0.456 calculate_rho_core 11 7.9 0.010 0.012 0.411 0.446 dbcsr_sym_matrix_vector_mult 1269 12.5 0.013 0.016 0.426 0.432 arnoldi_generalized_ev 14 10.8 0.000 0.000 0.428 0.431 build_kinetic_matrix_low 22 6.9 0.407 0.427 0.411 0.431 mp_alltoall_i22 504 14.0 0.246 0.408 0.246 0.408 pw_integral_ab_c1d_c1d_gs 117 11.5 0.076 0.089 0.265 0.400 cp_fm_cholesky_decompose 28 10.5 0.389 0.394 0.389 0.394 rs_scatter_matrices 128 9.9 0.068 0.133 0.307 0.389 gev_build_subspace 23 11.5 0.003 0.004 0.388 0.389 build_overlap_matrix_low 22 6.9 0.359 0.377 0.364 0.383 reorthogonalize_vectors 10 9.0 0.000 0.000 0.375 0.378 dbcsr_make_dense_low 6628 15.7 0.024 0.026 0.306 0.368 ot_scf_init 14 7.8 0.001 0.001 0.361 0.363 dbcsr_make_images_dense 3392 14.9 0.019 0.020 0.296 0.353 build_core_ppl 11 7.9 0.299 0.336 0.299 0.336 make_dense_data 6628 16.7 0.245 0.306 0.272 0.333 integrate_v_core_rspace 11 7.9 0.006 0.008 0.291 0.330 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.324 0.325 compute_matrix_w 11 5.9 0.000 0.000 0.301 0.307 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.301 0.307 calculate_ecore_overlap 22 5.9 0.000 0.001 0.181 0.287 cp_dbcsr_syevd 19 12.0 0.001 0.002 0.267 0.268 fft_wrap_pw1pw2_30 234 13.2 0.006 0.008 0.197 0.266 multiply_cannon_metrocomm2 12462 15.5 0.025 0.026 0.116 0.259 copy_fm_to_dbcsr 180 10.8 0.001 0.001 0.217 0.252 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.252 0.252 cp_fm_diag_elpa_base 19 14.0 0.247 0.248 0.250 0.250 mp_sum_dv 7068 14.3 0.184 0.237 0.184 0.237 dbcsr_sym_matrix_vector_mult_l 1269 13.5 0.203 0.222 0.205 0.224 arnoldi_normal_ev 134 12.4 0.003 0.003 0.191 0.209 transfer_dbcsr_to_fm 14 10.8 0.000 0.001 0.199 0.204 qs_create_task_list 11 7.9 0.001 0.001 0.168 0.180 generate_qs_task_list 11 8.9 0.070 0.078 0.168 0.180 dbcsr_copy 4844 12.9 0.079 0.138 0.108 0.170 dbcsr_to_fm_plan_create 14 12.8 0.124 0.138 0.162 0.168 cp_dbcsr_plus_fm_fm_t 22 8.9 0.000 0.001 0.160 0.166 arnoldi_extremal 120 11.5 0.002 0.002 0.132 0.147 build_core_ppnl_forces 11 5.9 0.129 0.142 0.129 0.142 buffer_matrices_ensure_size 4154 14.5 0.050 0.142 0.050 0.142 dbcsr_new_transposed 892 13.5 0.006 0.007 0.099 0.131 pw_multiply_with 117 11.5 0.074 0.128 0.074 0.128 calculate_first_density_matrix 1 7.0 0.000 0.000 0.122 0.123 transfer_rs2pw_10 117 11.9 0.037 0.048 0.107 0.118 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.114 0.117 dbcsr_redistribute 195 14.8 0.005 0.006 0.084 0.116 calculate_ptrace_kp 234 9.5 0.001 0.001 0.114 0.116 build_subspace 137 13.3 0.003 0.003 0.113 0.114 mp_isend_dv 42879 16.1 0.086 0.110 0.086 0.110 dbcsr_create_new 31603 15.0 0.071 0.077 0.100 0.109 mp_sum_dm 505 5.3 0.084 0.108 0.084 0.108 transfer_pw2rs_10 117 14.5 0.021 0.025 0.096 0.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64PBE", label="w64PBE", y=161.048, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64PBE", label="w64PBE", y=106.102, 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=65.029, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=34.198, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=26.683, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_s", label="fft3d_s", y=16.8, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=13.037, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.301, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="w64PBE_timings_32mpi", title="Timings of w64PBE with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_32mpi", name="rest", label="rest", y=35.601, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=22.256, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=24.989, 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=0.05, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.433, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=9.912, yerr=0.0 PlotPoint: plot="w64PBE_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=8.861, 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 0.036 0.036 474.387 474.387 qs_mol_dyn_low 1 2.0 0.004 0.004 471.724 471.724 qs_forces 11 3.9 0.002 0.002 471.679 471.679 qs_energies 11 4.9 0.002 0.002 435.822 435.822 scf_env_do_scf 11 5.9 0.002 0.002 403.114 403.114 velocity_verlet 10 3.0 0.002 0.002 380.766 380.766 scf_env_do_scf_inner_loop 106 6.8 0.021 0.021 363.427 363.427 rebuild_ks_matrix 117 8.5 0.001 0.001 269.779 269.779 qs_ks_build_kohn_sham_matrix 117 9.5 0.033 0.033 269.778 269.778 qs_ks_update_qs_env 119 7.8 0.002 0.002 239.947 239.947 fft_wrap_pw1pw2 3053 12.6 0.072 0.072 194.564 194.564 fft_wrap_pw1pw2_400 1649 13.9 29.241 29.241 183.199 183.199 qs_vxc_create 117 10.5 0.004 0.004 154.481 154.481 xc_vxc_pw_create 117 11.5 5.730 5.730 154.477 154.477 qs_rho_update_rho_low 117 7.9 0.002 0.002 148.308 148.308 calculate_rho_elec 234 8.9 9.506 9.506 148.306 148.306 fft3d_s 3054 14.6 98.494 98.494 98.545 98.545 xc_rho_set_and_dset_create 117 12.5 4.398 4.398 88.308 88.308 xc_pw_derive 702 13.5 0.010 0.010 85.899 85.899 sum_up_and_integrate 117 10.5 0.008 0.008 85.556 85.556 integrate_v_rspace 234 11.5 0.188 0.188 84.918 84.918 grid_collocate_task_list 234 9.9 75.849 75.849 75.849 75.849 density_rs2pw 234 9.9 0.018 0.018 62.951 62.951 xc_pw_divergence 117 12.5 0.005 0.005 59.541 59.541 grid_integrate_task_list 234 12.5 48.490 48.490 48.490 48.490 pw_scatter_s 1521 15.1 41.382 41.382 41.382 41.382 xc_functional_eval 234 13.5 0.005 0.005 41.093 41.093 libxc_spin_unpolarized_eval 234 14.5 41.081 41.081 41.088 41.088 init_scf_loop 13 6.8 0.001 0.001 39.560 39.560 potential_pw2rs 234 12.5 0.744 0.744 36.239 36.239 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 30.018 30.018 dbcsr_multiply_generic 2139 12.6 0.252 0.252 23.210 23.210 init_scf_run 11 5.9 0.000 0.000 21.126 21.126 scf_env_initial_rho_setup 11 6.9 0.001 0.001 21.125 21.125 qs_scf_new_mos 106 7.8 0.001 0.001 19.492 19.492 qs_scf_loop_do_ot 106 8.8 0.001 0.001 19.491 19.491 wfi_extrapolate 11 7.9 0.002 0.002 19.477 19.477 ot_scf_mini 106 9.8 0.003 0.003 17.967 17.967 pw_gather_s 1532 14.1 13.901 13.901 13.901 13.901 pw_poisson_solve 117 10.5 0.004 0.004 13.587 13.587 make_m2s 4278 13.6 0.056 0.056 13.446 13.446 ot_mini 106 10.8 0.001 0.001 11.337 11.337 make_images 4278 14.6 2.149 2.149 10.347 10.347 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.787 9.787 prepare_preconditioner 13 7.8 0.000 0.000 8.572 8.572 make_preconditioner 13 8.8 0.000 0.000 8.572 8.572 pw_integral_ab_c1d_c1d_gs 117 11.5 8.504 8.504 8.504 8.504 qs_ot_get_derivative 106 11.8 0.002 0.002 7.658 7.658 pw_derive 1053 13.8 7.309 7.309 7.309 7.309 pw_copy_from_array 1521 15.1 7.272 7.272 7.272 7.272 make_images_data 4278 15.6 0.043 0.043 7.226 7.226 hybrid_alltoall_any 4278 16.6 7.039 7.039 7.049 7.049 fft_wrap_pw1pw2_140 468 13.2 0.445 0.445 7.022 7.022 pw_copy 2223 13.1 6.626 6.626 6.626 6.626 dbcsr_copy 4744 12.9 0.394 0.394 6.573 6.573 dbcsr_copy_into_existing 22 7.9 6.151 6.151 6.152 6.152 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.834 5.834 parallel_gemm_fm_cosma 95 8.9 5.093 5.093 5.093 5.093 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.909 4.909 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.819 4.819 multiply_cannon 2139 13.6 0.469 0.469 4.728 4.728 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.463 4.463 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 4.194 4.194 pw_axpy 1638 11.7 4.009 4.009 4.009 4.009 multiply_cannon_loop 2139 14.6 0.104 0.104 3.911 3.911 pw_poisson_set 118 11.5 0.005 0.005 3.840 3.840 multiply_cannon_multrec 2139 15.6 3.716 3.716 3.806 3.806 ot_diis_step 106 11.8 0.006 0.006 3.669 3.669 dbcsr_make_dense_low 5147 15.7 0.036 0.036 3.647 3.647 make_dense_data 5147 16.7 2.799 2.799 3.598 3.598 pw_copy_to_array 1532 14.1 3.479 3.479 3.479 3.479 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 3.295 3.295 apply_single 119 13.8 0.001 0.001 3.294 3.294 make_full_single_inverse 13 9.8 0.002 0.002 3.239 3.239 transfer_pw2rs 947 13.5 0.009 0.009 3.220 3.220 transfer_rs2pw 947 10.9 0.016 0.016 2.944 2.944 fft_wrap_pw1pw2_50 468 13.2 0.238 0.238 2.838 2.838 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.678 2.678 transfer_pw2rs_400 245 14.3 2.528 2.528 2.528 2.528 dbcsr_make_images_dense 3534 14.9 0.018 0.018 2.496 2.496 qs_init_subsys 1 2.0 0.001 0.001 2.495 2.495 qs_env_setup 1 3.0 0.000 0.000 2.481 2.481 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.481 2.481 pw_env_rebuild 1 5.0 0.000 0.000 2.481 2.481 pw_grid_setup 4 6.0 0.000 0.000 2.479 2.479 pw_grid_setup_internal 4 7.0 0.037 0.037 2.443 2.443 cp_fm_cholesky_invert 13 10.8 2.411 2.411 2.411 2.411 qs_create_task_list 11 7.9 0.001 0.001 2.296 2.296 generate_qs_task_list 11 8.9 1.449 1.449 2.295 2.295 qs_ot_get_p 119 10.6 0.002 0.002 2.253 2.253 transfer_rs2pw_400 245 11.8 2.240 2.240 2.240 2.240 pw_grid_sort 4 8.0 1.655 1.655 2.226 2.226 dbcsr_finalize 4728 14.0 0.216 0.216 2.126 2.126 calculate_rho_core 11 7.9 0.740 0.740 2.056 2.056 dbcsr_complete_redistribute 299 11.7 0.946 0.946 2.008 2.008 arnoldi_generalized_ev 13 10.8 0.000 0.000 1.903 1.903 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 1.793 1.793 qs_ot_get_orbitals 106 10.8 0.001 0.001 1.780 1.780 calculate_dm_sparse 117 9.7 0.001 0.001 1.779 1.779 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.759 1.759 compute_matrix_w 11 5.9 0.000 0.000 1.663 1.663 calculate_w_matrix_ot 11 6.9 0.014 0.014 1.663 1.663 gev_build_subspace 22 11.5 0.012 0.012 1.639 1.639 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.624 1.624 pw_zero 702 12.6 1.567 1.567 1.567 1.567 dbcsr_merge_all 4313 15.2 1.177 1.177 1.542 1.542 cp_fm_cholesky_decompose 26 10.6 1.459 1.459 1.459 1.459 fft_wrap_pw1pw2_20 468 13.2 0.045 0.045 1.432 1.432 copy_dbcsr_to_fm 138 10.8 0.108 0.108 1.425 1.425 dbcsr_sym_matrix_vector_mult_l 1206 13.5 1.406 1.406 1.418 1.418 make_basis_sm 13 9.4 0.001 0.001 1.402 1.402 dbcsr_make_undense 1613 14.2 1.133 1.133 1.347 1.347 build_core_ppl_forces 11 5.9 1.290 1.290 1.290 1.290 dbcsr_make_dense 1613 14.2 0.006 0.006 1.205 1.205 build_overlap_matrix_low 22 6.9 1.026 1.026 1.204 1.204 build_kinetic_matrix_low 22 6.9 1.051 1.051 1.184 1.184 reorthogonalize_vectors 10 9.0 0.000 0.000 1.126 1.126 pw_scale 585 11.9 0.911 0.911 0.911 0.911 dbcsr_iterator_start 35462 15.4 0.788 0.788 0.833 0.833 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.832 0.832 qs_ot_p2m_diag 19 11.0 0.063 0.063 0.826 0.826 dbcsr_add_d 1980 13.1 0.003 0.003 0.805 0.805 dbcsr_add_anytype 1980 14.1 0.280 0.280 0.802 0.802 dbcsr_sort_indices 6937 16.6 0.750 0.750 0.750 0.750 dbcsr_iterator_stop 35462 15.4 0.686 0.686 0.701 0.701 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.650 0.650 transfer_dbcsr_to_fm 13 10.8 0.006 0.006 0.648 0.648 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.646 0.646 dbcsr_special_finalize 4278 15.6 0.010 0.010 0.638 0.638 quick_finalize 4473 16.6 0.066 0.066 0.624 0.624 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.390 0.390 0.575 0.575 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.572 0.572 cp_fm_diag_elpa_base 19 14.0 0.554 0.554 0.572 0.572 sort_shells 4 9.0 0.571 0.571 0.571 0.571 grid_create_task_list 11 9.9 0.550 0.550 0.550 0.550 transfer_rs2pw_140 234 11.9 0.544 0.544 0.544 0.544 transfer_pw2rs_140 234 14.5 0.531 0.531 0.531 0.531 transfer_fm_to_dbcsr 13 9.8 0.002 0.002 0.515 0.515 dbcsr_to_fm_plan_create 13 12.8 0.408 0.408 0.492 0.492 dbcsr_create_new 26265 14.9 0.441 0.441 0.481 0.481 ------------------------------------------------------------------------------- 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 0.051 0.066 263.616 263.618 qs_mol_dyn_low 1 2.0 0.003 0.005 263.171 263.177 qs_forces 11 3.9 0.003 0.004 263.120 263.120 qs_energies 11 4.9 0.002 0.002 240.372 240.376 scf_env_do_scf 11 5.9 0.001 0.006 229.646 229.648 velocity_verlet 10 3.0 0.001 0.004 211.997 211.998 scf_env_do_scf_inner_loop 106 6.8 0.005 0.030 208.512 208.513 rebuild_ks_matrix 117 8.5 0.001 0.001 170.908 171.084 qs_ks_build_kohn_sham_matrix 117 9.5 0.041 0.056 170.907 171.084 qs_ks_update_qs_env 119 7.8 0.002 0.003 149.565 149.724 fft_wrap_pw1pw2 3053 12.6 0.088 0.135 77.081 85.345 fft3d_ps 3053 14.6 25.155 35.628 66.638 80.473 qs_vxc_create 117 10.5 0.005 0.008 78.814 79.799 xc_vxc_pw_create 117 11.5 0.351 0.596 78.809 79.795 sum_up_and_integrate 117 10.5 0.016 0.029 78.003 78.195 integrate_v_rspace 234 11.5 0.020 0.031 77.572 78.045 fft_wrap_pw1pw2_400 1649 13.9 2.334 4.021 70.347 76.171 qs_rho_update_rho_low 117 7.9 0.002 0.002 73.162 73.169 calculate_rho_elec 234 8.9 0.301 0.316 73.161 73.168 mp_alltoall_z22v 3053 16.6 36.372 60.850 36.372 60.850 xc_rho_set_and_dset_create 117 12.5 0.423 0.713 52.808 54.703 grid_integrate_task_list 234 12.5 41.718 43.368 41.718 43.368 xc_pw_derive 702 13.5 0.015 0.021 36.524 41.724 density_rs2pw 234 9.9 0.021 0.030 37.850 38.778 xc_functional_eval 234 13.5 0.005 0.008 34.287 36.219 libxc_spin_unpolarized_eval 234 14.5 34.274 36.205 34.282 36.214 yz_to_x 1532 15.1 2.440 4.006 21.553 35.099 grid_collocate_task_list 234 9.9 32.913 34.972 32.913 34.972 potential_pw2rs 234 12.5 0.034 0.047 32.035 32.575 xc_pw_divergence 117 12.5 0.007 0.010 24.491 29.052 x_to_yz 1521 16.1 2.596 4.758 19.855 28.324 mp_waitany 35424 14.1 16.931 23.407 16.931 23.407 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 21.448 21.464 init_scf_loop 13 6.8 0.001 0.001 21.112 21.113 transfer_pw2rs 947 13.5 0.017 0.025 19.387 19.501 transfer_rs2pw 947 10.9 0.026 0.041 16.297 17.609 dbcsr_multiply_generic 2139 12.6 0.079 0.092 14.030 14.388 mp_waitall_1 154746 16.6 10.696 13.416 10.696 13.416 transfer_pw2rs_400 245 14.3 2.930 4.804 10.172 11.761 transfer_rs2pw_400 245 11.8 2.256 3.298 9.938 11.192 qs_scf_new_mos 106 7.8 0.001 0.001 10.776 10.865 multiply_cannon 2139 13.6 0.145 0.168 9.989 10.865 qs_scf_loop_do_ot 106 8.8 0.001 0.001 10.775 10.864 ot_scf_mini 106 9.8 0.002 0.003 10.183 10.284 multiply_cannon_loop 2139 14.6 0.072 0.079 9.311 10.099 init_scf_run 11 5.9 0.000 0.000 8.628 8.631 scf_env_initial_rho_setup 11 6.9 0.000 0.005 8.628 8.629 transfer_pw2rs_140 234 14.5 0.912 1.512 5.654 7.975 wfi_extrapolate 11 7.9 0.001 0.002 7.900 7.900 fft_wrap_pw1pw2_140 468 13.2 0.126 0.188 5.534 7.614 mp_sum_d 3895 11.5 4.174 7.143 4.174 7.143 pw_derive 1053 13.8 4.333 6.698 4.333 6.698 ot_mini 106 10.8 0.001 0.002 6.180 6.297 multiply_cannon_metrocomm3 17112 15.6 0.031 0.034 5.359 6.277 pw_poisson_solve 117 10.5 0.004 0.006 4.659 6.240 pw_copy 2223 13.1 3.733 5.748 3.733 5.748 mp_alltoall_d11v 1985 13.5 4.244 5.459 4.244 5.459 rs_gather_matrices 234 12.5 0.098 0.196 3.743 4.991 pw_gather_p 1532 14.1 2.707 4.579 2.707 4.579 pw_poisson_set 118 11.5 0.007 0.009 2.746 4.328 mp_irecv_dm3 4768 14.1 1.345 4.148 1.345 4.148 qs_ot_get_derivative 106 11.8 0.001 0.001 3.822 3.928 pw_copy_to_array 1532 14.1 2.107 3.567 2.107 3.567 multiply_cannon_multrec 17112 15.6 2.673 3.490 2.682 3.501 transfer_rs2pw_140 234 11.9 0.855 1.341 3.317 3.463 transfer_pw2rs_50 234 14.5 0.494 0.745 2.722 3.199 mp_irecv_dv 66313 15.5 1.098 2.909 1.098 2.909 multiply_cannon_metrocomm4 14973 15.6 0.030 0.032 0.924 2.768 rs_grid_zero 490 15.3 1.758 2.735 1.758 2.735 mp_sendrecv_dv 14508 12.9 2.525 2.714 2.525 2.714 pw_scatter_p 1521 15.1 1.815 2.701 1.815 2.701 make_m2s 4278 13.6 0.040 0.045 2.465 2.610 prepare_preconditioner 13 7.8 0.000 0.000 2.486 2.503 make_preconditioner 13 8.8 0.000 0.000 2.486 2.503 pw_axpy 1638 11.7 1.693 2.425 1.693 2.425 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.231 2.414 apply_single 119 13.8 0.000 0.000 2.231 2.413 ot_diis_step 106 11.8 0.004 0.006 2.321 2.321 transfer_rs2pw_50 234 11.9 0.339 0.543 2.208 2.277 make_images 4278 14.6 0.101 0.107 2.123 2.245 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.999 2.089 pw_copy_from_array 1521 15.1 1.233 1.952 1.233 1.952 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.767 1.767 pw_zero 702 12.6 0.970 1.702 0.970 1.702 mp_sum_l 10058 13.7 1.131 1.578 1.131 1.578 pw_integral_ab_c1d_c1d_gs 117 11.5 0.349 0.425 1.095 1.558 qs_ot_get_p 119 10.6 0.001 0.001 1.271 1.412 make_images_data 4278 15.6 0.032 0.039 1.064 1.304 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.245 1.284 fft_wrap_pw1pw2_50 468 13.2 0.025 0.035 0.883 1.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.155 1.241 make_full_inverse_cholesky 13 9.8 0.000 0.001 1.215 1.232 make_full_single_inverse 13 9.8 0.001 0.002 1.206 1.223 calculate_rho_core 11 7.9 0.026 0.031 1.060 1.109 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.002 1.033 1.037 hybrid_alltoall_any 4278 16.6 0.048 0.191 0.842 1.019 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 0.849 0.926 parallel_gemm_fm_cosma 95 8.9 0.896 0.902 0.896 0.902 transfer_pw2rs_20 234 14.5 0.234 0.324 0.821 0.859 transfer_rs2pw_20 234 11.9 0.152 0.208 0.808 0.842 rs_scatter_matrices 256 9.9 0.145 0.206 0.639 0.827 qs_ot_get_orbitals 106 10.8 0.000 0.001 0.764 0.775 calculate_dm_sparse 117 9.7 0.000 0.001 0.670 0.686 cp_fm_cholesky_invert 13 10.8 0.675 0.684 0.675 0.684 make_images_pack 4278 15.6 0.436 0.666 0.444 0.675 build_core_ppl_forces 11 5.9 0.581 0.668 0.581 0.668 integrate_v_core_rspace 11 7.9 0.017 0.027 0.502 0.639 mp_isendrecv_dv 14508 15.5 0.358 0.626 0.358 0.626 dbcsr_dot 1134 12.2 0.081 0.106 0.426 0.602 pw_scale 585 11.9 0.305 0.586 0.305 0.586 make_images_sizes 4278 15.6 0.004 0.004 0.394 0.583 mp_allgather_i34 2139 14.6 0.329 0.581 0.329 0.581 mp_alltoall_i44 4278 16.6 0.390 0.580 0.390 0.580 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 0.458 0.518 dbcsr_complete_redistribute 299 11.7 0.047 0.058 0.390 0.494 make_basis_sm 13 9.4 0.001 0.001 0.467 0.471 pw_multiply_with 117 11.5 0.275 0.467 0.275 0.467 qs_ot_get_derivative_diag 17 12.0 0.000 0.000 0.431 0.452 copy_dbcsr_to_fm 138 10.8 0.011 0.014 0.385 0.449 multiply_cannon_metrocomm1 17112 15.6 0.016 0.017 0.161 0.444 mp_alltoall_i22 494 14.0 0.273 0.421 0.273 0.421 dbcsr_sym_matrix_vector_mult 1206 12.5 0.013 0.016 0.406 0.411 arnoldi_generalized_ev 13 10.8 0.000 0.000 0.406 0.411 gev_build_subspace 22 11.5 0.003 0.004 0.368 0.369 build_kinetic_matrix_low 22 6.9 0.337 0.353 0.341 0.358 reorthogonalize_vectors 10 9.0 0.000 0.000 0.355 0.357 cp_fm_cholesky_decompose 26 10.6 0.348 0.353 0.348 0.353 dbcsr_make_dense_low 6914 15.8 0.025 0.027 0.279 0.333 build_overlap_matrix_low 22 6.9 0.305 0.322 0.311 0.327 qs_ot_p2m_diag 19 11.0 0.002 0.002 0.319 0.319 dbcsr_make_images_dense 3534 14.9 0.019 0.020 0.269 0.318 compute_matrix_w 11 5.9 0.000 0.000 0.313 0.317 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.312 0.317 ot_scf_init 13 7.8 0.001 0.001 0.298 0.299 make_dense_data 6914 16.8 0.215 0.265 0.243 0.294 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="w64SCAN", label="w64SCAN", y=474.387, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="w64SCAN", label="w64SCAN", y=263.616, 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=169.091, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="fft3d_s", label="fft3d_s", y=98.494, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=75.849, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=48.49, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=41.382, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32omp", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=41.081, 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=93.18399999999997, 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=32.913, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=41.718, 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=34.274, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=36.372, yerr=0.0 PlotPoint: plot="w64SCAN_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=25.155, 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 0.029 0.029 32.516 32.516 qs_energies 1 2.0 0.001 0.001 31.913 31.913 scf_env_do_scf 1 3.0 0.000 0.000 31.309 31.309 scf_env_do_scf_inner_loop 10 4.0 0.006 0.006 31.309 31.309 qs_scf_new_mos_kp 10 5.0 0.000 0.000 24.579 24.579 do_general_diag_kp 10 6.0 7.629 7.629 24.579 24.579 kpoint_density_transform 10 7.0 0.022 0.022 10.845 10.845 kpoint_density_transform_batch 10 8.0 10.805 10.805 10.821 10.821 cp_cfm_geeig_local 2926 7.0 5.694 5.694 5.694 5.694 self_consistency_check 10 5.0 0.005 0.005 5.020 5.020 cp_sm_mix 4430 6.0 4.893 4.893 4.999 4.999 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.162 1.162 rebuild_ks_matrix 10 6.0 0.000 0.000 0.702 0.702 qs_ks_build_kohn_sham_matrix 10 7.0 0.007 0.007 0.702 0.702 ------------------------------------------------------------------------------- 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 0.027 0.035 29.702 29.702 qs_energies 1 2.0 0.001 0.002 29.074 29.074 scf_env_do_scf 1 3.0 0.000 0.000 28.203 28.203 scf_env_do_scf_inner_loop 10 4.0 0.003 0.006 28.203 28.203 qs_scf_new_mos_kp 10 5.0 0.000 0.000 22.935 23.266 do_general_diag_kp 10 6.0 3.842 4.684 22.935 23.266 kpoint_density_transform 10 7.0 0.004 0.005 8.683 8.755 kpoint_density_transform_regul 10 8.0 0.060 0.083 8.589 8.590 qs_ks_update_qs_env 10 5.0 0.000 0.000 0.738 5.163 transfer_rs2pw 45 8.0 0.001 0.001 4.752 5.121 mp_sendrecv_dv 1395 10.0 4.741 5.111 4.741 5.111 transfer_rs2pw_200 12 8.8 0.007 0.009 4.736 5.105 kpoint_operator_prepare 11 7.0 0.001 0.002 4.705 5.052 rebuild_ks_matrix 10 6.0 0.000 0.000 0.484 4.910 qs_ks_build_kohn_sham_matrix 10 7.0 0.006 0.008 0.484 4.910 sum_up_and_integrate 10 8.0 0.000 0.000 0.413 4.828 integrate_v_rspace 10 9.0 0.001 0.012 0.413 4.828 qs_rho_update_rho_low 11 5.0 0.000 0.000 4.793 4.798 calculate_rho_elec 11 6.0 0.002 0.016 4.793 4.798 density_rs2pw 11 7.0 0.000 0.001 4.454 4.792 mp_min_i 42 8.2 4.430 4.762 4.430 4.762 grid_integrate_task_list 10 10.0 0.330 4.745 0.330 4.745 grid_collocate_task_list 11 7.0 0.335 4.677 0.335 4.677 mp_sum_dm 8868 9.0 3.477 3.856 3.477 3.856 cp_cfm_geeig_local 2820 7.0 3.321 3.421 3.321 3.421 kpoint_set_mo_occupation 10 7.0 0.021 0.026 2.182 3.282 mp_sum_dm3 10 8.0 2.161 3.265 2.161 3.265 copy_fm_to_dbcsr 8860 9.0 0.034 0.037 1.841 2.550 cp_fm_start_copy_general 8860 9.0 0.087 1.304 1.386 2.507 dbcsr_complete_redistribute 8860 10.0 0.144 0.218 1.554 2.226 kp_density_fft 10 9.0 0.403 0.595 1.367 1.383 mp_allgather_i 17720 10.0 0.767 1.279 0.767 1.279 mp_alltoall_i22 8860 11.0 0.947 1.191 0.947 1.191 mp_alltoall_d11v 26580 11.0 0.211 1.167 0.211 1.167 mp_alltoall_z11v 102 11.4 0.564 0.797 0.564 0.797 mp_alltoall_i11v 26580 11.0 0.121 0.661 0.121 0.661 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="ZnO", label="ZnO", y=32.516, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="ZnO", label="ZnO", y=29.702, 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=3.4659999999999975, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="kpoint_density_transform_batch", label="kpoint_density_transform_batch", y=10.805, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="do_general_diag_kp", label="do_general_diag_kp", y=7.629, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=5.694, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="cp_sm_mix", label="cp_sm_mix", y=4.893, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="CP2K", label="CP2K", y=0.029, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_sum_dm", label="mp_sum_dm", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_sendrecv_dv", label="mp_sendrecv_dv", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32omp", name="mp_min_i", label="mp_min_i", 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=9.864, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="kpoint_density_transform_batch", label="kpoint_density_transform_batch", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="do_general_diag_kp", label="do_general_diag_kp", y=3.842, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=3.321, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="cp_sm_mix", label="cp_sm_mix", y=0.0, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="CP2K", label="CP2K", y=0.027, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_sum_dm", label="mp_sum_dm", y=3.477, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_sendrecv_dv", label="mp_sendrecv_dv", y=4.741, yerr=0.0 PlotPoint: plot="ZnO_timings_32mpi", name="mp_min_i", label="mp_min_i", y=4.43, 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 0.189 0.189 123.576 123.576 qs_energies 1 2.0 0.000 0.000 122.764 122.764 scf_env_do_scf 1 3.0 0.000 0.000 121.246 121.246 qs_ks_update_qs_env 8 5.0 0.000 0.000 113.647 113.647 rebuild_ks_matrix 7 6.0 0.000 0.000 113.632 113.632 qs_ks_build_kohn_sham_matrix 7 7.0 0.003 0.003 113.632 113.632 scf_env_do_scf_inner_loop 7 4.0 0.002 0.002 77.718 77.718 hfx_ks_matrix 7 8.0 0.000 0.000 71.181 71.181 integrate_four_center 7 9.0 0.888 0.888 70.243 70.243 integrate_four_center_main 7 10.0 0.449 0.449 66.100 66.100 integrate_four_center_bin 447 11.0 65.651 65.651 65.651 65.651 init_scf_loop 1 4.0 0.000 0.000 43.515 43.515 parallel_gemm_fm_cosma 129 10.3 30.527 30.527 30.527 30.527 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 19.565 19.565 admm_fit_mo_coeffs 7 9.0 0.000 0.000 17.721 17.721 admm_mo_merge_derivs 7 8.0 0.000 0.000 15.000 15.000 merge_mo_derivs_diag 7 9.0 0.030 0.030 15.000 15.000 purify_mo_diag 7 10.0 0.001 0.001 9.117 9.117 fit_mo_coeffs 1 10.0 0.000 0.000 8.604 8.604 fft_wrap_pw1pw2 237 10.7 0.003 0.003 3.842 3.842 calculate_rho_elec 15 7.4 0.130 0.130 3.746 3.746 qs_vxc_create 14 8.0 0.001 0.001 3.732 3.732 xc_vxc_pw_create 14 9.0 0.148 0.148 3.732 3.732 fft_wrap_pw1pw2_140 150 12.1 0.423 0.423 3.396 3.396 qs_scf_new_mos 7 5.0 0.000 0.000 3.367 3.367 qs_scf_loop_do_ot 7 6.0 0.000 0.000 3.367 3.367 ot_scf_mini 7 7.0 0.000 0.000 3.215 3.215 integrate_four_center_load 7 10.0 0.009 0.009 3.028 3.028 hfx_load_balance 1 11.0 0.023 0.023 3.019 3.019 sum_up_and_integrate 7 8.0 0.001 0.001 2.983 2.983 integrate_v_rspace 14 9.0 0.013 0.013 2.914 2.914 hfx_load_balance_count 1 12.0 2.861 2.861 2.861 2.861 dbcsr_multiply_generic 168 10.0 0.036 0.036 2.860 2.860 grid_collocate_task_list 15 8.4 2.783 2.783 2.783 2.783 ------------------------------------------------------------------------------- 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 0.248 0.273 75.769 75.769 qs_energies 1 2.0 0.000 0.000 75.213 75.218 scf_env_do_scf 1 3.0 0.000 0.000 74.628 74.629 qs_ks_update_qs_env 8 5.0 0.000 0.000 72.283 72.283 rebuild_ks_matrix 7 6.0 0.000 0.000 72.271 72.271 qs_ks_build_kohn_sham_matrix 7 7.0 0.003 0.003 72.271 72.271 hfx_ks_matrix 7 8.0 0.001 0.001 66.290 66.297 integrate_four_center 7 9.0 0.036 0.240 66.279 66.282 integrate_four_center_main 7 10.0 0.004 0.005 60.766 62.127 integrate_four_center_bin 448 11.0 60.762 62.122 60.762 62.122 scf_env_do_scf_inner_loop 7 4.0 0.000 0.002 45.192 45.192 init_scf_loop 1 4.0 0.000 0.000 29.435 29.435 mp_sync 56 11.2 2.001 3.747 2.001 3.747 integrate_four_center_load 7 10.0 0.000 0.000 2.852 2.854 hfx_load_balance 1 11.0 0.001 0.001 2.852 2.853 hfx_load_balance_count 1 12.0 2.774 2.827 2.774 2.827 parallel_gemm_fm_cosma 129 10.3 2.054 2.062 2.054 2.062 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 1.750 1.755 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-hyb", label="H2O-hyb", y=123.576, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-hyb", label="H2O-hyb", y=75.769, 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=20.676999999999992, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=65.651, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=30.527, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.861, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=2.783, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=0.888, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.189, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=7.8940000000000055, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=60.762, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=2.054, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.774, 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=0.036, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.248, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=2.001, yerr=0.0 Running GW_PBE_4benzene.inp with 1 threads and 32 ranks... done. Running GW_PBE_4benzene.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.012 220.790 220.790 qs_energies 1 2.0 0.000 0.000 220.436 220.436 mp2_main 1 3.0 0.001 0.001 216.180 216.180 mp2_gpw_main 1 4.0 0.000 0.000 215.531 215.531 rpa_ri_compute_en 1 5.0 0.000 0.000 210.312 210.312 rpa_num_int 1 6.0 0.001 0.001 210.308 210.308 compute_mat_P_omega 1 7.0 0.004 0.004 127.579 127.579 compute_mat_P_omega_contract 10 8.0 11.398 11.398 126.428 126.428 dbt_total 2336 9.6 0.026 0.026 110.947 110.947 dbt_contract 787 11.0 0.388 0.388 95.406 95.406 dbt_tas_total 1149 12.2 1.513 1.513 89.285 89.285 dbt_tas_multiply 807 12.1 0.004 0.004 87.599 87.599 parallel_gemm_fm_cosma 105 8.6 71.817 71.817 71.817 71.817 dbt_tas_dbm 807 14.1 0.007 0.007 68.559 68.559 dbm_multiply 807 16.1 68.538 68.538 68.538 68.538 dbt_tas_mm_1N 524 15.1 0.003 0.003 51.235 51.235 compute_W_cubic_GW 10 7.0 0.001 0.001 49.060 49.060 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 46.561 46.561 compute_mat_P_omega_calc_M_occ 250 9.0 11.306 11.306 38.152 38.152 rpa_num_int_RPA_matrix_operati 10 7.0 0.001 0.001 23.119 23.119 contract_P_omega_with_mat_L 10 8.0 0.001 0.001 22.285 22.285 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 18.369 18.369 dbt_tas_mm_2 251 15.0 0.003 0.003 14.708 14.708 dbt_copy 1103 10.7 0.806 0.806 13.820 13.820 compute_QP_energies 1 7.0 0.000 0.000 9.298 9.298 compute_self_energy_cubic_gw 1 8.0 0.162 0.162 9.296 9.296 dbm_reserve_blocks 3628 15.3 8.603 8.603 8.603 8.603 dbt_tas_reserve_blocks_index 3261 14.3 0.119 0.119 8.224 8.224 dbt_crop 1042 12.0 3.720 3.720 7.229 7.229 contract_cubic_gw 21 9.0 0.000 0.000 6.702 6.702 dbt_reserve_blocks_index 2280 13.1 0.085 0.085 6.213 6.213 dbt_reserve_blocks_index_array 2222 12.2 0.016 0.016 6.123 6.123 convert_to_new_pgrid 2421 14.1 1.802 1.802 5.961 5.961 dbt_tas_copy 574 11.4 3.158 3.158 5.501 5.501 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 5.212 5.212 dbt_tas_reshape 367 15.0 0.276 0.276 4.729 4.729 ------------------------------------------------------------------------------- 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 0.020 0.025 43.421 43.421 qs_energies 1 2.0 0.000 0.000 43.199 43.202 mp2_main 1 3.0 0.000 0.000 41.478 41.481 mp2_gpw_main 1 4.0 0.000 0.000 41.399 41.402 rpa_ri_compute_en 1 5.0 0.000 0.000 40.113 40.117 rpa_num_int 1 6.0 0.000 0.001 40.112 40.115 dbt_total 2336 9.6 0.023 0.029 33.662 33.663 compute_mat_P_omega 1 7.0 0.001 0.006 31.752 31.769 compute_mat_P_omega_contract 10 8.0 0.432 0.548 31.474 31.489 dbt_contract 787 11.0 0.053 0.068 24.588 24.611 dbt_tas_multiply 807 12.1 0.003 0.004 21.793 21.830 dbt_tas_total 1149 12.2 0.117 0.149 21.825 21.825 dbt_tas_dbm 807 14.1 0.005 0.006 14.997 15.000 mp_sync 8688 11.6 8.335 13.064 8.335 13.064 dbm_multiply 807 16.1 10.694 12.661 10.694 12.661 compute_mat_P_omega_calc_M_occ 250 9.0 0.420 0.528 9.774 9.775 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.981 8.983 dbt_copy 1149 10.8 0.021 0.028 7.123 8.298 dbt_reshape 1136 11.8 2.366 3.139 6.672 7.803 dbt_tas_mm_2 251 15.0 0.003 0.004 6.716 6.716 dbt_tas_mm_1N 524 15.1 0.002 0.003 4.911 6.333 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.002 6.243 6.244 compute_QP_energies 1 7.0 0.000 0.000 4.030 4.031 compute_self_energy_cubic_gw 1 8.0 0.006 0.007 4.030 4.030 exchange_matrix_buffers 1137 12.8 0.091 0.165 3.568 3.836 mp_waitall_1 4551 12.7 3.439 3.643 3.439 3.643 parallel_gemm_fm_cosma 105 8.6 3.400 3.417 3.400 3.417 contract_cubic_gw 21 9.0 0.000 0.000 2.979 2.979 dbm_reserve_blocks 3752 15.4 1.656 2.415 1.656 2.415 compute_W_cubic_GW 10 7.0 0.001 0.001 2.374 2.393 dbt_reserve_blocks_index 2887 13.1 0.089 0.107 1.646 2.387 dbt_reserve_blocks_index_array 2829 12.2 0.011 0.016 1.642 2.378 dbt_tas_reserve_blocks_index 3347 14.5 0.070 0.081 1.595 2.326 dbt_crop 1042 12.0 0.767 0.946 1.326 1.802 dbt_tas_replicate 405 14.1 0.619 0.835 1.568 1.758 scf_env_do_scf 1 3.0 0.000 0.000 1.665 1.665 scf_env_do_scf_inner_loop 17 4.0 0.001 0.004 1.665 1.665 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.001 1.498 1.498 convert_to_new_pgrid 2421 14.1 0.022 0.028 0.951 1.481 dbm_copy 1608 15.1 0.922 1.446 0.922 1.446 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 1.384 1.385 contract_P_omega_with_mat_L 10 8.0 0.000 0.001 1.294 1.297 mp2_ri_gpw_compute_in 1 5.0 0.004 0.006 1.283 1.283 mp_sum_l 5765 13.7 0.837 1.276 0.837 1.276 mp_max_i 2147 9.3 0.829 1.275 0.829 1.275 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 1.273 1.274 dbm_add 807 14.1 0.643 0.945 0.643 0.945 qs_scf_new_mos 17 5.0 0.001 0.001 0.879 0.881 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=220.79, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=43.421, 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=49.128000000000014, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=71.817, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=68.538, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=11.398, 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=11.306, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.603, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=12.678999999999998, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=3.4, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=10.694, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.432, 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=0.42, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.656, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=8.335, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.439, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.366, 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 0.014 0.014 250.695 250.695 qs_forces 1 2.0 0.000 0.000 250.185 250.185 rebuild_ks_matrix 7 6.6 0.000 0.000 248.346 248.346 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 248.346 248.346 hfx_ks_matrix 7 8.6 0.000 0.000 246.114 246.114 hfx_ri_update_ks 7 9.6 0.000 0.000 206.523 206.523 hfx_ri_update_ks_Pmat 7 10.6 31.210 31.210 206.521 206.521 dbt_total 849 11.0 0.009 0.009 191.409 191.409 qs_energies 1 3.0 0.000 0.000 182.383 182.383 scf_env_do_scf 1 4.0 0.001 0.001 181.912 181.912 qs_ks_update_qs_env 8 6.0 0.000 0.000 180.608 180.608 dbt_tas_total 369 13.4 0.573 0.573 175.941 175.941 dbt_contract 207 12.4 0.354 0.354 174.853 174.853 dbt_tas_multiply 216 13.5 0.001 0.001 169.915 169.915 dbt_tas_dbm 216 15.5 0.002 0.002 157.632 157.632 dbm_multiply 216 17.5 157.625 157.625 157.625 157.625 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 151.150 151.150 dbt_tas_mm_2 91 16.5 0.001 0.001 144.002 144.002 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 114.418 114.418 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 67.739 67.739 init_scf_loop 2 5.0 0.000 0.000 67.492 67.492 hfx_ri_update_forces 1 7.0 1.984 1.984 39.587 39.587 hfx_ri_forces_Pmat_3c 1 8.0 4.949 4.949 23.659 23.659 precalc_derivatives 1 8.0 3.036 3.036 11.621 11.621 dbt_copy 423 11.8 0.093 0.093 10.518 10.518 hfx_ri_pre_scf_Pmat 1 12.0 0.001 0.001 9.941 9.941 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 8.548 8.548 dbt_tas_mm_3T 77 17.1 0.000 0.000 7.546 7.546 dbm_reserve_blocks 1491 16.2 6.930 6.930 6.930 6.930 dbt_tas_reserve_blocks_index 1323 15.4 0.193 0.193 6.671 6.671 dbt_tas_reshape 168 14.5 0.052 0.052 6.102 6.102 dbt_reshape 132 13.2 4.161 4.161 6.031 6.031 dbt_tas_mm_3N 37 15.4 0.000 0.000 5.613 5.613 build_3c_derivatives 3 9.0 1.809 1.809 5.310 5.310 dbt_reserve_blocks_index 846 14.4 0.114 0.114 5.310 5.310 dbt_reserve_blocks_index_array 816 13.5 0.008 0.008 5.158 5.158 ------------------------------------------------------------------------------- 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 0.025 0.033 48.071 48.071 qs_forces 1 2.0 0.000 0.000 47.718 47.718 rebuild_ks_matrix 7 6.6 0.000 0.000 46.493 46.494 qs_ks_build_kohn_sham_matrix 7 7.6 0.003 0.004 46.493 46.494 hfx_ks_matrix 7 8.6 0.000 0.000 45.470 45.471 dbt_total 849 11.0 0.009 0.012 40.600 40.600 dbt_contract 207 12.4 0.032 0.041 31.129 31.149 dbt_tas_total 369 13.4 0.054 0.067 27.622 27.622 dbt_tas_multiply 216 13.5 0.001 0.001 27.188 27.192 hfx_ri_update_ks 7 9.6 0.000 0.000 26.342 26.342 hfx_ri_update_ks_Pmat 7 10.6 1.223 1.506 26.340 26.340 qs_energies 1 3.0 0.000 0.000 25.415 25.415 scf_env_do_scf 1 4.0 0.000 0.001 25.233 25.234 qs_ks_update_qs_env 8 6.0 0.000 0.000 24.203 24.204 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 22.292 22.292 dbt_tas_dbm 216 15.5 0.002 0.003 20.784 20.786 dbm_multiply 216 17.5 16.094 19.266 16.094 19.266 hfx_ri_update_forces 1 7.0 0.050 0.058 19.127 19.128 hfx_ri_forces_Pmat_3c 1 8.0 0.164 0.220 14.327 14.370 mp_sync 2901 12.8 8.799 14.235 8.799 14.235 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 13.893 13.893 init_scf_loop 2 5.0 0.000 0.000 11.339 11.340 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 10.865 10.866 dbt_tas_mm_2 91 16.5 0.001 0.002 8.942 8.942 dbt_copy 539 12.5 0.014 0.019 7.389 8.626 dbt_reshape 393 13.9 2.982 3.929 5.707 6.560 dbt_tas_mm_3T 77 17.1 0.000 0.001 4.217 5.506 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 5.221 5.221 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.007 5.046 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.846 3.846 precalc_derivatives 1 8.0 0.083 0.097 3.627 3.627 dbt_crop 372 13.7 1.596 1.922 2.104 2.636 dbt_tas_reserve_blocks_index 1471 15.8 0.135 0.142 1.765 2.511 dbm_reserve_blocks 1641 16.6 1.738 2.510 1.738 2.510 mp_waitall_1 11588 14.8 2.160 2.416 2.160 2.416 exchange_matrix_buffers 393 14.9 0.082 0.133 2.081 2.262 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 2.172 2.181 dbt_reserve_blocks_index 1107 14.8 0.122 0.136 1.524 2.072 dbt_reserve_blocks_index_array 1077 13.9 0.005 0.007 1.510 2.058 build_3c_derivatives 3 9.0 0.140 0.153 1.984 1.993 convert_to_new_pgrid 648 15.5 0.044 0.085 1.267 1.970 dbt_tas_replicate 170 15.1 0.690 0.933 1.576 1.880 mp_sum_l 6013 14.5 1.099 1.812 1.099 1.812 dbm_copy 452 16.3 1.115 1.801 1.115 1.801 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.001 1.631 1.631 dbt_tas_copy 146 12.6 0.613 0.842 0.950 1.336 mp_max_i 961 6.7 0.791 1.183 0.791 1.183 dbt_tas_communicate_buffer 370 16.3 0.014 0.017 1.047 1.150 mp_waitall_2 740 17.3 0.995 1.086 0.995 1.086 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=250.695, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=48.071, 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=45.81999999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=157.625, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=31.21, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=6.93, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.949, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=4.161, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", 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=14.910999999999994, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=16.094, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.223, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.738, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.164, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.982, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=2.16, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=8.799, 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 0.020 0.020 270.060 270.060 qs_energies 1 2.0 0.000 0.000 269.863 269.863 mp2_main 1 3.0 0.001 0.001 263.765 263.765 mp2_gpw_main 1 4.0 0.001 0.001 263.374 263.374 mp2_ri_gpw_compute_in 1 5.0 0.168 0.168 223.978 223.978 mp2_ri_gpw_compute_in_loop 1 6.0 0.018 0.018 212.004 212.004 mp2_eri_3c_integrate_gpw 2656 7.0 0.025 0.025 129.935 129.935 integrate_v_rspace 2666 8.0 1.875 1.875 110.320 110.320 grid_integrate_task_list 2666 9.0 104.974 104.974 104.974 104.974 dbcsr_multiply_generic 5322 8.0 0.296 0.296 74.421 74.421 ao_to_mo_and_store_B_mult_1 2656 7.0 0.024 0.024 74.400 74.400 make_m2s 10644 9.0 0.088 0.088 56.002 56.002 make_images 10644 10.0 8.912 8.912 55.133 55.133 make_images_data 10644 11.0 0.125 0.125 44.746 44.746 hybrid_alltoall_any 10644 12.0 44.189 44.189 44.280 44.280 mp2_ri_gpw_compute_en 1 5.0 0.010 0.010 39.376 39.376 mp2_ri_gpw_compute_en_RI_loop 1 6.0 4.911 4.911 38.277 38.277 mp2_ri_gpw_compute_en_expansio 2080 7.0 1.319 1.319 23.983 23.983 local_gemm 2080 8.0 22.664 22.664 22.664 22.664 fft_wrap_pw1pw2 53228 10.4 0.140 0.140 19.712 19.712 multiply_cannon 5322 9.0 0.923 0.923 15.135 15.135 collocate_function 2656 8.0 6.798 6.798 14.145 14.145 fft_wrap_pw1pw2_20 21271 11.4 1.318 1.318 13.919 13.919 multiply_cannon_loop 5322 10.0 0.197 0.197 13.163 13.163 fft3d_s 53229 12.4 11.919 11.919 11.946 11.946 get_2c_integrals 1 6.0 0.001 0.001 11.804 11.804 compute_2c_integrals 1 7.0 0.005 0.005 11.303 11.303 compute_2c_integrals_loop_lm 1 8.0 0.010 0.010 11.287 11.287 mp2_eri_2c_integrate_gpw 1 9.0 1.088 1.088 11.277 11.277 multiply_cannon_multrec 5322 11.0 10.141 10.141 10.184 10.184 mp2_ri_gpw_compute_en_ener 2080 7.0 7.669 7.669 7.669 7.669 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.936 2.936 7.551 7.551 potential_pw2rs 5322 10.0 0.199 0.199 6.466 6.466 scf_env_do_scf 1 3.0 0.000 0.000 5.698 5.698 scf_env_do_scf_inner_loop 10 4.0 0.002 0.002 5.698 5.698 ------------------------------------------------------------------------------- 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 0.014 0.024 28.473 28.474 qs_energies 1 2.0 0.000 0.000 28.293 28.293 mp2_main 1 3.0 0.000 0.001 26.002 26.003 mp2_gpw_main 1 4.0 0.001 0.001 25.841 25.841 mp2_ri_gpw_compute_in 1 5.0 0.018 0.023 14.003 14.426 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.002 13.131 13.553 mp2_ri_gpw_compute_en 1 5.0 0.012 0.015 11.787 12.147 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 11.215 11.609 integrate_v_rspace 93 8.1 0.070 0.094 11.199 11.574 grid_integrate_task_list 93 9.1 10.962 11.333 10.962 11.333 mp2_ri_gpw_compute_en_RI_loop 1 6.0 0.360 0.472 11.074 11.106 mp2_ri_gpw_compute_en_expansio 65 7.0 0.055 0.081 9.189 9.349 local_gemm 65 8.0 9.135 9.275 9.135 9.275 scf_env_do_scf 1 3.0 0.000 0.000 2.170 2.172 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 2.170 2.172 dbcsr_multiply_generic 176 8.0 0.011 0.012 1.692 1.921 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.002 1.672 1.900 mp2_ri_gpw_compute_en_comm 17 7.0 0.031 0.037 1.255 1.469 qs_scf_new_mos 10 5.0 0.000 0.000 1.312 1.332 eigensolver 11 5.8 0.001 0.001 1.259 1.261 multiply_cannon 176 9.0 0.024 0.026 1.091 1.177 mp_sendrecv_dm3 1054 8.0 0.916 1.172 0.916 1.172 multiply_cannon_loop 176 10.0 0.002 0.003 1.029 1.108 cp_fm_diag_elpa 11 6.8 0.000 0.000 0.984 0.985 cp_fm_diag_elpa_base 11 7.8 0.970 0.975 0.982 0.982 multiply_cannon_multrec 246 11.0 0.856 0.894 0.861 0.899 get_2c_integrals 1 6.0 0.000 0.000 0.838 0.854 mp_min_d 2 7.0 0.449 0.815 0.449 0.815 mp2_ri_get_integ_group_size 1 6.0 0.000 0.001 0.427 0.787 make_m2s 352 9.0 0.003 0.004 0.557 0.702 make_images 352 10.0 0.040 0.041 0.548 0.692 compute_2c_integrals 1 7.0 0.004 0.006 0.592 0.599 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=270.06, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=28.473, 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=76.173, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=104.974, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=44.189, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.664, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="fft3d_s", label="fft3d_s", y=11.919, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.141, 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=5.634, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.962, 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="local_gemm", label="local_gemm", y=9.135, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.856, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.916, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.97, 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 0.040 0.040 96.905 96.905 qs_energies 1 2.0 0.000 0.000 95.843 95.843 scf_env_do_scf 1 3.0 0.000 0.000 90.750 90.750 scf_env_do_scf_inner_loop 15 4.0 0.003 0.003 90.750 90.750 qs_scf_new_mos 15 5.0 0.001 0.001 45.512 45.512 eigensolver 15 6.0 0.002 0.002 40.668 40.668 qs_ks_update_qs_env 15 5.0 0.000 0.000 34.134 34.134 rebuild_ks_matrix 15 6.0 0.000 0.000 34.077 34.077 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 34.077 34.077 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.966 29.966 cp_fm_diag_elpa_base 15 8.0 29.027 29.027 29.966 29.966 qs_vxc_create 15 8.0 0.002 0.002 24.454 24.454 fft_wrap_pw1pw2 1071 10.6 0.017 0.017 22.775 22.775 calculate_vxc_nlvdw 15 9.0 0.261 0.261 16.755 16.755 fft_wrap_pw1pw2_150 735 11.9 1.013 1.013 16.513 16.513 fft3d_s 1072 12.6 13.380 13.380 13.390 13.390 qs_rho_update_rho_low 16 5.0 0.000 0.000 10.576 10.576 calculate_rho_elec 16 6.0 0.258 0.258 10.575 10.575 cp_fm_cholesky_restore 45 7.0 9.865 9.865 9.865 9.865 grid_collocate_task_list 16 7.0 9.194 9.194 9.194 9.194 vdW_theta_inverse 15 10.0 0.568 0.568 8.718 8.718 sum_up_and_integrate 15 8.0 0.001 0.001 8.634 8.634 integrate_v_rspace 15 9.0 0.024 0.024 8.609 8.609 grid_integrate_task_list 15 10.0 8.030 8.030 8.030 8.030 fft_wrap_pw1pw2_200 212 11.3 0.330 0.330 5.984 5.984 pw_scatter_s 555 12.7 5.870 5.870 5.870 5.870 vdW_theta_forward 15 10.0 0.424 0.424 5.789 5.789 xc_vxc_pw_create 15 9.0 0.291 0.291 4.559 4.559 calculate_dm_sparse 15 6.0 0.022 0.022 4.296 4.296 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 4.166 4.166 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.993 2.993 xc_pw_derive 90 11.0 0.001 0.001 2.888 2.888 prepare_nlvdw_density 15 9.0 0.111 0.111 2.328 2.328 dbcsr_multiply_generic 15 8.0 0.026 0.026 2.322 2.322 xc_rho_set_and_dset_create 15 10.0 0.199 0.199 2.233 2.233 ------------------------------------------------------------------------------- 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 0.034 40.371 40.372 qs_energies 1 2.0 0.000 0.000 39.956 39.962 scf_env_do_scf 1 3.0 0.000 0.000 36.501 36.501 scf_env_do_scf_inner_loop 15 4.0 0.001 0.005 36.501 36.501 qs_scf_new_mos 15 5.0 0.001 0.002 14.220 14.363 qs_ks_update_qs_env 15 5.0 0.000 0.000 13.647 13.677 rebuild_ks_matrix 15 6.0 0.000 0.000 13.605 13.635 qs_ks_build_kohn_sham_matrix 15 7.0 0.005 0.008 13.605 13.635 eigensolver 15 6.0 0.002 0.002 13.440 13.471 cp_fm_diag_elpa 15 7.0 0.000 0.000 9.474 9.492 cp_fm_diag_elpa_base 15 8.0 9.350 9.403 9.470 9.488 qs_rho_update_rho_low 16 5.0 0.000 0.000 8.594 8.596 calculate_rho_elec 16 6.0 0.007 0.007 8.594 8.596 sum_up_and_integrate 15 8.0 0.001 0.002 8.503 8.535 integrate_v_rspace 15 9.0 0.001 0.001 8.497 8.532 grid_collocate_task_list 16 7.0 7.559 7.815 7.559 7.815 grid_integrate_task_list 15 10.0 7.439 7.692 7.439 7.692 qs_vxc_create 15 8.0 0.001 0.001 4.780 4.785 fft_wrap_pw1pw2 1071 10.6 0.011 0.016 4.417 4.609 fft3d_ps 1071 12.6 1.603 1.845 3.935 4.294 cp_fm_cholesky_restore 45 7.0 3.866 3.935 3.866 3.935 calculate_vxc_nlvdw 15 9.0 0.107 0.119 2.945 2.948 mp_alltoall_z22v 1071 14.6 1.994 2.746 1.994 2.746 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.658 2.660 fft_wrap_pw1pw2_150 735 11.9 0.043 0.061 2.556 2.622 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.175 2.546 fft_wrap_pw1pw2_200 212 11.3 0.058 0.082 1.747 1.848 build_core_ppnl 1 5.0 1.384 1.564 1.384 1.564 yz_to_x 516 13.6 0.217 0.302 1.174 1.491 x_to_yz 555 13.7 0.109 0.128 1.146 1.469 mp_waitany 520 11.3 0.769 1.369 0.769 1.369 transfer_rs2pw 82 8.0 0.001 0.001 0.863 1.339 xc_vxc_pw_create 15 9.0 0.013 0.019 1.224 1.253 transfer_rs2pw_200 18 8.8 0.032 0.041 0.602 1.114 vdW_theta_inverse 15 10.0 0.055 0.065 1.107 1.113 density_rs2pw 16 7.0 0.001 0.001 0.920 1.081 vdW_theta_forward 15 10.0 0.068 0.085 1.055 1.057 mp_alltoall_d11v 137 9.5 0.787 0.935 0.787 0.935 xc_pw_derive 90 11.0 0.001 0.001 0.811 0.869 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="diag_cu144_broy", label="diag_cu144_broy", y=96.905, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="diag_cu144_broy", label="diag_cu144_broy", y=40.371, 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=27.408999999999992, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=29.027, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=13.38, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=9.865, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.194, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.03, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=10.163000000000004, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=9.35, 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="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.866, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.559, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.439, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=1.994, 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 1.617 1.617 207.192 207.192 qs_energies 1 2.0 0.000 0.000 205.507 205.507 ls_scf 1 3.0 0.000 0.000 193.308 193.308 ls_scf_main 1 4.0 0.001 0.001 182.238 182.238 density_matrix_trs4 5 5.0 0.003 0.003 108.866 108.866 ls_scf_dm_to_ks 5 5.0 0.000 0.000 71.183 71.183 dbcsr_multiply_generic 95 6.2 0.740 0.740 53.397 53.397 arnoldi_extremal 6 6.2 0.000 0.000 47.966 47.966 arnoldi_normal_ev 6 7.2 0.008 0.008 47.966 47.966 build_subspace 12 8.2 0.048 0.048 47.081 47.081 matrix_ls_to_qs 5 6.0 0.000 0.000 46.728 46.728 dbcsr_matrix_vector_mult 310 9.0 0.121 0.121 45.113 45.113 dbcsr_matrix_vector_mult_local 310 10.0 42.239 42.239 42.244 42.244 multiply_cannon 95 7.2 0.642 0.642 30.818 30.818 dbcsr_copy 443 8.0 1.095 1.095 30.159 30.159 qs_ks_update_qs_env 6 6.2 0.000 0.000 29.784 29.784 rebuild_ks_matrix 6 7.2 0.000 0.000 29.763 29.763 build_dftb_ks_matrix 6 8.2 0.001 0.001 29.763 29.763 build_dftb_coulomb 6 9.2 1.240 1.240 29.402 29.402 dbcsr_copy_into_existing 5 8.0 29.052 29.052 29.052 29.052 tb_ewald_overlap 6 10.2 28.030 28.030 28.030 28.030 multiply_cannon_loop 95 8.2 0.381 0.381 25.432 25.432 dbcsr_complete_redistribute 11 7.5 14.714 14.714 19.292 19.292 matrix_decluster 5 7.0 0.000 0.000 17.675 17.675 make_m2s 190 7.2 0.010 0.010 17.283 17.283 make_images 190 8.2 4.066 4.066 15.908 15.908 multiply_cannon_multrec 95 9.2 13.469 13.469 13.504 13.504 dbcsr_finalize 277 7.6 2.089 2.089 12.812 12.812 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 12.091 12.091 calculate_norms 190 9.2 11.547 11.547 11.547 11.547 build_qs_neighbor_lists 1 4.0 0.000 0.000 11.172 11.172 build_neighbor_lists_sab_tbe 1 5.0 10.863 10.863 10.863 10.863 ls_scf_init_scf 1 4.0 0.000 0.000 10.124 10.124 dbcsr_merge_all 247 8.6 4.762 4.762 9.985 9.985 dbcsr_add_d 130 6.0 0.001 0.001 9.066 9.066 dbcsr_add_anytype 130 7.0 1.562 1.562 9.065 9.065 make_images_data 190 9.2 0.006 0.006 7.317 7.317 hybrid_alltoall_any 201 10.0 6.759 6.759 7.042 7.042 dbcsr_sort_indices 441 10.1 5.802 5.802 5.802 5.802 ls_scf_initial_guess 1 5.0 0.000 0.000 5.375 5.375 ls_scf_qs_atomic_guess 1 6.0 0.000 0.000 5.375 5.375 quick_finalize 203 10.1 0.112 0.112 4.820 4.820 ls_scf_init_matrix_S 1 5.0 0.000 0.000 4.748 4.748 setup_rec_index_2d 190 8.2 4.694 4.694 4.694 4.694 dbcsr_special_finalize 190 9.2 0.002 0.002 4.465 4.465 ------------------------------------------------------------------------------- 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 0.064 0.078 30.034 30.036 qs_energies 1 2.0 0.000 0.000 29.791 29.795 ls_scf 1 3.0 0.000 0.000 29.241 29.243 ls_scf_main 1 4.0 0.000 0.006 26.241 26.244 dbcsr_multiply_generic 95 6.2 0.026 0.031 24.661 24.846 density_matrix_trs4 5 5.0 0.003 0.003 24.396 24.484 multiply_cannon 95 7.2 0.021 0.023 19.166 20.849 multiply_cannon_loop 95 8.2 0.057 0.071 18.306 19.961 multiply_cannon_multrec 760 9.2 12.684 15.057 12.789 15.169 mp_waitall_1 6128 10.4 4.287 6.579 4.287 6.579 multiply_cannon_metrocomm3 760 9.2 0.005 0.006 3.012 5.215 mp_sum_l 421 7.0 2.393 4.599 2.393 4.599 dbcsr_multiply_generic_mpsum_f 71 7.2 0.000 0.000 1.930 3.841 make_m2s 190 7.2 0.017 0.019 2.807 2.842 make_images 190 8.2 0.234 0.251 2.758 2.791 ls_scf_init_scf 1 4.0 0.000 0.000 2.413 2.415 calculate_norms 1520 9.2 1.804 2.336 1.804 2.336 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.229 2.246 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 2.061 2.064 ls_scf_dm_to_ks 5 5.0 0.000 0.000 1.714 1.870 make_images_data 190 9.2 0.004 0.005 1.208 1.479 multiply_cannon_metrocomm4 665 9.2 0.005 0.007 0.426 1.261 arnoldi_extremal 6 6.2 0.000 0.001 1.251 1.261 arnoldi_normal_ev 6 7.2 0.000 0.002 1.250 1.261 hybrid_alltoall_any 201 10.0 0.078 0.439 0.961 1.240 mp_irecv_dv 2149 10.7 0.432 1.240 0.432 1.240 build_subspace 12 8.2 0.008 0.010 1.196 1.199 qs_ks_update_qs_env 6 6.2 0.000 0.000 1.062 1.102 multiply_cannon_metrocomm1 760 9.2 0.003 0.004 0.174 1.078 make_images_pack 190 9.2 0.633 1.055 0.634 1.056 dbcsr_complete_redistribute 11 7.5 0.487 0.532 0.843 0.976 rebuild_ks_matrix 6 7.2 0.000 0.000 0.969 0.970 build_dftb_ks_matrix 6 8.2 0.000 0.001 0.969 0.970 dbcsr_matrix_vector_mult 310 9.0 0.008 0.025 0.912 0.953 build_dftb_coulomb 6 9.2 0.041 0.047 0.950 0.951 matrix_ls_to_qs 5 6.0 0.000 0.000 0.813 0.946 matrix_decluster 5 7.0 0.000 0.000 0.750 0.883 tb_ewald_overlap 6 10.2 0.750 0.864 0.750 0.864 mp_sum_d 894 5.6 0.573 0.816 0.573 0.816 dbcsr_matrix_vector_mult_local 310 10.0 0.709 0.753 0.710 0.754 buffer_matrices_ensure_size 190 8.2 0.424 0.663 0.424 0.663 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="bench_dftb", label="bench_dftb", y=207.192, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="bench_dftb", label="bench_dftb", y=30.034, 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=68.14100000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=42.239, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=29.052, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="tb_ewald_overlap", label="tb_ewald_overlap", y=28.03, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=14.714, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=13.469, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=11.547, 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=6.920000000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=0.709, 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=0.75, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=0.487, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=12.684, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=1.804, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.287, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.393, 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 0.009 0.009 32.773 32.773 lib_test 1 2.0 0.000 0.000 32.763 32.763 dbcsr_run_tests 3 3.0 0.001 0.001 32.763 32.763 test_multiplies_multiproc 3 4.0 0.002 0.002 18.900 18.900 dbcsr_multiply_generic 9 5.0 0.007 0.007 14.970 14.970 dbcsr_make_random_matrix 9 4.0 10.654 10.654 13.852 13.852 multiply_cannon 9 6.0 0.050 0.050 10.306 10.306 multiply_cannon_loop 9 7.0 0.021 0.021 9.966 9.966 multiply_cannon_multrec 9 8.0 9.945 9.945 9.945 9.945 dbcsr_finalize 27 5.7 0.043 0.043 4.902 4.902 dbcsr_merge_all 18 6.5 1.552 1.552 4.692 4.692 dbcsr_redistribute 9 5.0 2.029 2.029 2.937 2.937 make_m2s 18 6.0 0.001 0.001 2.659 2.659 make_images 18 7.0 0.412 0.412 2.546 2.546 make_images_data 18 8.0 0.001 0.001 1.976 1.976 hybrid_alltoall_any 18 9.0 1.938 1.938 1.938 1.938 tree_to_linear_d 9 7.0 1.840 1.840 1.840 1.840 dbcsr_data_copy_aa2 9 7.0 1.246 1.246 1.246 1.246 mp_alltoall_d11v 27 6.0 0.828 0.828 0.828 0.828 dbcsr_checksum 6 5.0 0.735 0.735 0.735 0.735 ------------------------------------------------------------------------------- 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 0.014 13.180 13.181 lib_test 1 2.0 0.000 0.000 13.150 13.156 dbcsr_run_tests 3 3.0 0.000 0.002 13.146 13.152 test_multiplies_multiproc 3 4.0 0.000 0.003 12.492 12.575 dbcsr_multiply_generic 9 5.0 0.001 0.001 11.540 11.558 multiply_cannon 9 6.0 0.002 0.002 10.167 10.500 multiply_cannon_loop 9 7.0 0.002 0.003 9.957 10.251 multiply_cannon_multrec 72 8.0 9.184 9.817 9.185 9.818 mp_waitall_1 576 9.2 0.910 1.542 0.910 1.542 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 0.681 1.225 mp_sum_l 70 5.1 0.650 0.990 0.650 0.990 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.646 0.986 dbcsr_make_random_matrix 9 4.0 0.539 0.676 0.638 0.815 make_m2s 18 6.0 0.001 0.001 0.512 0.559 make_images 18 7.0 0.015 0.016 0.510 0.556 dbcsr_redistribute 9 5.0 0.142 0.197 0.408 0.466 make_images_data 18 8.0 0.000 0.001 0.250 0.358 dbcsr_finalize 27 5.7 0.000 0.000 0.269 0.354 dbcsr_merge_all 18 6.5 0.056 0.096 0.261 0.343 mp_cart_create 9 5.7 0.240 0.335 0.240 0.335 dbcsr_mp_make_env 6 4.5 0.000 0.000 0.224 0.308 hybrid_alltoall_any 18 9.0 0.020 0.083 0.208 0.296 make_images_pack 18 8.0 0.187 0.287 0.187 0.288 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="dbcsr", label="dbcsr", y=32.773, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="dbcsr", label="dbcsr", y=13.18, 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=6.367000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=10.654, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.945, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=2.029, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=1.938, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="tree_to_linear_d", label="tree_to_linear_d", y=1.84, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_cart_create", label="mp_cart_create", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=1.495000000000001, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.539, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.184, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.142, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.02, 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_waitall_1", label="mp_waitall_1", y=0.91, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_cart_create", label="mp_cart_create", y=0.24, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.65, 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 0.021 0.021 143.302 143.302 qs_mol_dyn_low 1 2.0 0.005 0.005 142.111 142.111 qs_forces 6 3.8 0.001 0.001 84.265 84.265 qs_energies 6 4.8 0.001 0.001 80.451 80.451 scf_env_do_scf 6 5.8 0.001 0.001 77.890 77.890 scf_env_do_scf_inner_loop 113 6.2 0.021 0.021 74.091 74.091 velocity_verlet 5 3.0 0.004 0.004 72.875 72.875 rebuild_ks_matrix 119 8.1 0.001 0.001 58.930 58.930 qs_ks_build_kohn_sham_matrix 119 9.1 0.028 0.028 58.929 58.929 qs_ks_update_qs_env 119 7.3 0.002 0.002 55.620 55.620 qmmm_el_coupling 6 3.8 0.000 0.000 49.483 49.483 qmmm_elec_with_gaussian 6 4.8 0.015 0.015 49.465 49.465 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 48.092 48.092 qmmm_elec_gaussian_low_G 6 6.8 46.982 46.982 46.982 46.982 fft_wrap_pw1pw2 2059 12.4 0.036 0.036 45.733 45.733 fft_wrap_pw1pw2_150 1321 13.9 9.001 9.001 43.878 43.878 qs_vxc_create 119 10.1 0.003 0.003 35.918 35.918 xc_vxc_pw_create 119 11.1 1.865 1.865 35.915 35.915 xc_pw_derive 714 13.1 0.005 0.005 26.017 26.017 fft3d_s 2060 14.4 22.367 22.367 22.380 22.380 xc_pw_divergence 119 12.1 0.003 0.003 18.034 18.034 qs_rho_update_rho_low 119 7.3 0.001 0.001 17.377 17.377 calculate_rho_elec 119 8.3 1.559 1.559 17.376 17.376 xc_rho_set_and_dset_create 119 12.1 1.429 1.429 15.780 15.780 pw_scatter_s 1095 14.8 11.304 11.304 11.304 11.304 sum_up_and_integrate 119 10.1 0.005 0.005 9.387 9.387 integrate_v_rspace 119 11.1 0.048 0.048 9.198 9.198 density_rs2pw 119 9.3 0.006 0.006 8.731 8.731 qs_ks_ddapc 119 10.1 0.002 0.002 7.438 7.438 grid_collocate_task_list 119 9.3 7.086 7.086 7.086 7.086 potential_pw2rs 119 12.1 0.064 0.064 5.985 5.985 qmmm_forces 6 3.8 0.003 0.003 5.115 5.115 pw_integral_ab_c1d_c1d_gs 280 11.0 4.882 4.882 4.882 4.882 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 4.812 4.812 qs_scf_new_mos 113 7.2 0.001 0.001 4.775 4.775 qs_scf_loop_do_ot 113 8.2 0.001 0.001 4.774 4.774 ot_scf_mini 113 9.2 0.002 0.002 4.561 4.561 dbcsr_multiply_generic 2616 12.3 0.138 0.138 4.507 4.507 cp_ddapc_apply_CD 119 11.1 0.036 0.036 4.073 4.073 init_scf_loop 6 6.8 0.000 0.000 3.795 3.795 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.689 3.689 pw_poisson_solve 125 9.9 0.003 0.003 3.442 3.442 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.369 3.369 grid_integrate_task_list 119 12.1 3.165 3.165 3.165 3.165 ot_mini 113 10.2 0.001 0.001 3.072 3.072 fist_calc_energy_force 6 3.8 0.002 0.002 2.986 2.986 qmmm_forces_gaussian_low_G 6 6.8 2.921 2.921 2.921 2.921 ------------------------------------------------------------------------------- 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 0.017 0.024 42.508 42.509 qs_mol_dyn_low 1 2.0 0.004 0.007 41.162 41.213 qs_forces 6 3.8 0.001 0.001 30.660 30.661 qs_energies 6 4.8 0.001 0.001 29.261 29.262 scf_env_do_scf 6 5.8 0.000 0.001 28.475 28.475 scf_env_do_scf_inner_loop 113 6.2 0.004 0.030 27.061 27.064 rebuild_ks_matrix 119 8.1 0.000 0.001 18.271 18.286 qs_ks_build_kohn_sham_matrix 119 9.1 0.027 0.035 18.271 18.286 velocity_verlet 5 3.0 0.003 0.005 17.483 17.486 qs_ks_update_qs_env 119 7.3 0.001 0.002 17.159 17.174 fft_wrap_pw1pw2 2059 12.4 0.026 0.039 10.165 10.719 fft3d_ps 2059 14.4 4.032 5.021 9.086 10.153 fft_wrap_pw1pw2_150 1321 13.9 0.303 0.435 9.591 10.000 qs_vxc_create 119 10.1 0.003 0.004 8.193 8.196 xc_vxc_pw_create 119 11.1 0.097 0.147 8.190 8.194 qs_rho_update_rho_low 119 7.3 0.001 0.001 7.949 7.953 calculate_rho_elec 119 8.3 0.051 0.058 7.949 7.952 sum_up_and_integrate 119 10.1 0.006 0.008 7.003 7.032 integrate_v_rspace 119 11.1 0.005 0.006 6.956 7.002 xc_pw_derive 714 13.1 0.005 0.008 5.812 6.104 mp_alltoall_z22v 2059 16.4 4.428 5.914 4.428 5.914 qmmm_forces 6 3.8 0.004 0.007 5.864 5.866 qmmm_forces_with_gaussian 6 4.8 0.019 0.027 5.462 5.750 density_rs2pw 119 9.3 0.006 0.008 4.753 5.066 xc_rho_set_and_dset_create 119 12.1 0.279 0.364 4.422 4.623 qmmm_el_coupling 6 3.8 0.000 0.000 4.039 4.169 qmmm_elec_with_gaussian 6 4.8 0.010 0.013 4.036 4.164 potential_pw2rs 119 12.1 0.006 0.008 3.990 4.019 xc_pw_divergence 119 12.1 0.003 0.004 3.482 3.665 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.321 3.387 x_to_yz 1095 15.8 0.267 0.369 2.608 3.254 qs_scf_new_mos 113 7.2 0.001 0.001 3.232 3.249 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.232 3.249 grid_collocate_task_list 119 9.3 2.957 3.234 2.957 3.234 yz_to_x 964 15.0 0.330 0.484 2.418 3.199 transfer_pw2rs 500 12.8 0.004 0.005 3.154 3.172 ot_scf_mini 113 9.2 0.002 0.002 3.119 3.134 transfer_rs2pw 488 10.2 0.005 0.007 2.621 2.977 grid_integrate_task_list 119 12.1 2.731 2.877 2.731 2.877 mp_waitany 4028 12.8 1.813 2.726 1.813 2.726 qmmm_forces_gaussian_low_G 6 6.8 2.607 2.649 2.607 2.649 dbcsr_multiply_generic 2616 12.3 0.068 0.072 2.526 2.577 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.065 2.126 transfer_pw2rs_150 125 13.9 0.444 0.697 1.783 1.908 mp_sum_d 5834 12.2 1.212 1.870 1.212 1.870 transfer_rs2pw_150 125 11.2 0.356 0.567 1.423 1.770 pw_restrict_s3 18 5.8 0.915 1.004 1.524 1.720 mp_waitall_1 179587 16.4 1.444 1.715 1.444 1.715 ot_mini 113 10.2 0.001 0.001 1.613 1.628 qmmm_elec_gaussian_low_G 6 6.8 1.515 1.565 1.515 1.565 qs_ks_ddapc 119 10.1 0.002 0.002 1.455 1.546 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 1.284 1.417 pw_prolongate_s3 18 6.8 0.756 0.782 1.284 1.417 init_scf_loop 6 6.8 0.000 0.000 1.408 1.409 transfer_pw2rs_40 119 14.1 0.260 0.342 1.086 1.372 qmmm_env_create 1 2.0 0.016 0.021 1.243 1.257 qs_ot_get_derivative 113 11.2 0.001 0.001 1.241 1.256 qs_ot_get_p 119 10.2 0.001 0.001 1.204 1.219 mp_sum_dm3 33 5.7 1.137 1.200 1.137 1.200 pw_copy 2027 12.4 0.780 1.182 0.780 1.182 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.132 1.133 multiply_cannon 2616 13.3 0.136 0.140 0.999 1.073 mp_sendrecv_dv 11067 12.3 0.987 1.064 0.987 1.064 transfer_rs2pw_40 119 11.3 0.165 0.225 0.939 0.976 fist_init 1 3.0 0.000 0.000 0.910 0.911 xc_functional_eval 238 13.1 0.003 0.005 0.760 0.909 pw_poisson_solve 125 9.9 0.002 0.003 0.728 0.868 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="MQAE_single_node", label="MQAE_single_node", y=143.302, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="MQAE_single_node", label="MQAE_single_node", y=42.508, 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=40.476, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=46.982, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=22.367, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=11.304, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=9.001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.086, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.165, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=2.921, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", 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=23.935000000000002, 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=0.303, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=2.957, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=2.731, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=2.607, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.428, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=4.032, yerr=0.0 Summary: Performance test took 52 minutes. Status: OK --> c912a061ddaa STEP 43/44: CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' --> 884749ddd921 STEP 44/44: ENTRYPOINT [] COMMIT cp2k-perf-openmp-4e3ed15f --> 9f7f92081b54 [Warning] one or more build args were not consumed: [GIT_COMMIT_SHA] Successfully tagged localhost/cp2k-perf-openmp-4e3ed15f:latest 9f7f92081b54fabb45a9c6c52b6563e07ccb7e936f8bf394b0d5245afa22e326 Container build took 5622 seconds. Uploading artifacts... EndState: DONE EndDate: 2026-10-17 01:37:06+00:00