StartDate: 2024-03-06 08:41:48+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 0833382a821d2a82ff86511df71b97b2f014239a CommitTime: 2024-03-05 11:23:13 +0100 CommitAuthor: marcella CommitSubject: projection on reference in RTP (#3298) #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=0833382a821d2a82ff86511df71b97b2f014239a Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 393.7MB Step 1/42 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu bccd10f490ab: Pulling fs layer bccd10f490ab: Verifying Checksum bccd10f490ab: Download complete bccd10f490ab: Pull complete Digest: sha256:77906da86b60585ce12215807090eb327e7386c8fafb5402369e421f44eff17e Status: Downloaded newer image for ubuntu:22.04 ---> ca2b0f26964c Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Running in c19977d65462 Removing intermediate container c19977d65462 ---> 3535a5830ff0 Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> dc58a68147af Step 4/42 : RUN ./install_requirements.sh ubuntu:22.04 ---> Running in c926a0fcf161 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.10-minimal:amd64. (Reading database ... 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Setting up libctf-nobfd0:amd64 (2.38-4ubuntu2.6) ... Setting up file (1:5.41-3ubuntu0.1) ... Setting up libgomp1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.3) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.15) ... Setting up libasan6:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up libquadmath0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2ubuntu0.22.04.3) ... Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up nano (6.2-1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up git-man (1:2.34.1-1ubuntu1.10) ... Setting up libbinutils:amd64 (2.38-4ubuntu2.6) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.6) ... Setting up openssl (3.0.2-0ubuntu1.15) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libitm1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.6) ... Setting up cpp-11 (11.4.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.16+dfsg-0ubuntu0.22.04.2) ... Setting up libpython3.10-stdlib:amd64 (3.10.12-1~22.04.3) ... Setting up ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 137 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.6) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.4) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-6build2) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up binutils-x86-64-linux-gnu (2.38-4ubuntu2.6) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.3) ... Setting up python3.10 (3.10.12-1~22.04.3) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.15) ... Setting up python3 (3.10.6-1~22.04) ... Setting up binutils (2.38-4ubuntu2.6) ... Setting up perl (5.34.0-3ubuntu1.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.2) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.4.0-1ubuntu1~22.04) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.4.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up liberror-perl (0.17029-1) ... Setting up pkg-config (0.29.2-1ubuntu3) ... Setting up git (1:2.34.1-1ubuntu1.10) ... Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Processing triggers for libc-bin (2.35-0ubuntu3.6) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container c926a0fcf161 ---> fc6105135c6f Step 5/42 : RUN mkdir scripts ---> Running in a0f6ee5012fd Removing intermediate container a0f6ee5012fd ---> 5792c71cd827 Step 6/42 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> 1705787017ac Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> f882003bc97e Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Running in ec38f8f623de WARNING: (./install_cp2k_toolchain.sh, line 341) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container ec38f8f623de ---> 05f6dd1360df Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 7f9121dce29c Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 00304eab414e ==================== 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 Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.25.tar.gz OpenBLAS-0.3.25.tar.gz: OK Checksum of OpenBLAS-0.3.25.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.28.1-linux-x86_64.sh cmake-3.28.1-linux-x86_64.sh: OK Checksum of cmake-3.28.1-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.28.1 Step cmake took 5.00 seconds. Removing intermediate container 00304eab414e ---> 7b0ec433f917 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> d23033fa10d5 Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in c9ba115d9039 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.0.3.tar.gz mpich-4.0.3.tar.gz: OK Checksum of mpich-4.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.0.3 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/bin Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/lib Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 265.00 seconds. Removing intermediate container c9ba115d9039 ---> c4db9481c81e Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 152b2c4ecfb2 Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 7e9b33fe785a ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.25.tar.gz OpenBLAS-0.3.25.tar.gz: OK Checksum of OpenBLAS-0.3.25.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.25 Installing OpenBLAS library for target ZEN Step openblas took 74.00 seconds. Removing intermediate container 7e9b33fe785a ---> 5f6a2baa10cc Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 617f4cbcc612 Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 02465f8f072b ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 39.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 261.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 51.00 seconds. ==================== Installing LIBGRPP ==================== wget --quiet https://www.cp2k.org/static/downloads/libgrpp-main-20231215.zip libgrpp-main-20231215.zip: OK Checksum of libgrpp-main-20231215.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libgrpp-main-20231215 Step libgrpp took 10.00 seconds. Removing intermediate container 02465f8f072b ---> 9baf998b6af6 Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> b2f42867dc07 Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in be2b596c2c9b ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 10.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 13.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz Tiled-MM-v2.2.tar.gz: OK Checksum of Tiled-MM-v2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 20.00 seconds. Removing intermediate container be2b596c2c9b ---> 85190bf87a30 Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> d340201e9e05 Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in d08096361be2 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2023.05.001.tar.gz elpa-2023.05.001.tar.gz: OK Checksum of elpa-2023.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2023.05.001/cpu Step elpa took 55.00 seconds. ==================== Installing PT-Scotch ==================== wget --quiet https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 5.00 seconds. ==================== Installing SuperLU_DIST ==================== wget --quiet https://www.cp2k.org/static/downloads/superlu_dist_6.1.0.tar.gz superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 7.00 seconds. ==================== Installing PEXSI ==================== wget --quiet https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 56.00 seconds. Removing intermediate container d08096361be2 ---> 22c46c76f98d Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 0314094eb535 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 17b1586630ca ==================== Installing QUIP ==================== wget --quiet https://www.cp2k.org/static/downloads/QUIP-0.9.10.tar.gz QUIP-0.9.10.tar.gz: OK Checksum of QUIP-0.9.10.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz: OK Checksum of fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-0.9.10 Step quip took 206.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 41.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.0.tgz plumed-src-2.9.0.tgz: OK Checksum of plumed-src-2.9.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.0 Step plumed took 63.00 seconds. ==================== Installing DeePMD ==================== Installing from scratch into /opt/cp2k-toolchain/install/libdeepmd_c-2.2.7 Step deepmd took 9.00 seconds. Removing intermediate container 17b1586630ca ---> 2e003aa133d7 Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 9358e8c250e3 Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 7d544008e97c ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 123.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 20.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-1.16.2.tar.gz spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 6.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/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 15.00 seconds. ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-1.12.1 Step libtorch took 14.00 seconds. Removing intermediate container 7d544008e97c ---> fe6f80e557e8 Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a1691d07cc78 Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 93813166eb34 ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 6.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.5.5.tar.gz SpLA-1.5.5.tar.gz: OK Checksum of SpLA-1.5.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.5 Step spla took 5.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz SIRIUS-7.5.2.tar.gz: OK Checksum of SIRIUS-7.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.5.2 Step sirius took 84.00 seconds. Removing intermediate container 93813166eb34 ---> b58df1c5c2e8 Step 27/42 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 0ed88bccad5d Step 28/42 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in e9e9e487d349 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container e9e9e487d349 ---> 165545040c44 Step 29/42 : WORKDIR /opt/cp2k ---> Running in 36cba8e0ae52 Removing intermediate container 36cba8e0ae52 ---> 4648aa1a0e2d Step 30/42 : COPY ./Makefile . ---> 5b80c9f8616a Step 31/42 : COPY ./src ./src ---> 1ea9beec45eb Step 32/42 : COPY ./exts ./exts ---> 235a0738b172 Step 33/42 : COPY ./tools/build_utils ./tools/build_utils ---> 63abee8b00ef Step 34/42 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in 485a429efa29 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Removing intermediate container 485a429efa29 ---> 795b5b735b2f Step 35/42 : COPY ./data ./data ---> d74d4bf7ce60 Step 36/42 : COPY ./tests ./tests ---> 19fe7de7d16d Step 37/42 : COPY ./tools/regtesting ./tools/regtesting ---> 052ea54184eb Step 38/42 : COPY ./benchmarks ./benchmarks ---> ee742a990de8 Step 39/42 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> a9d26cb968f2 Step 40/42 : RUN ./test_performance.sh "local" 2>&1 | tee report.log ---> Running in e3f283802643 ========== Compiling CP2K ========== Compiling cp2k... done. Checking benchmark inputs... Found 75 input files and 0 errors. ========== Running Performance Test ========== Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.032 85.423 85.423 qs_mol_dyn_low 1 2.0 0.003 0.003 84.860 84.860 qs_forces 11 3.9 0.001 0.001 84.818 84.818 qs_energies 11 4.9 0.001 0.001 78.832 78.832 scf_env_do_scf 11 5.9 0.002 0.002 67.678 67.678 velocity_verlet 10 3.0 0.002 0.002 54.646 54.646 scf_env_do_scf_inner_loop 108 6.5 0.013 0.013 54.247 54.247 qs_scf_new_mos 108 7.5 0.001 0.001 20.225 20.225 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.225 20.225 dbcsr_multiply_generic 2286 12.5 0.160 0.160 20.092 20.092 rebuild_ks_matrix 119 8.3 0.001 0.001 20.077 20.077 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 20.076 20.076 qs_rho_update_rho_low 119 7.7 0.001 0.001 19.468 19.468 calculate_rho_elec 119 8.7 0.954 0.954 19.468 19.468 ot_scf_mini 108 9.5 0.003 0.003 18.933 18.933 qs_ks_update_qs_env 119 7.6 0.001 0.001 18.358 18.358 grid_collocate_task_list 119 9.7 14.787 14.787 14.787 14.787 init_scf_loop 11 6.9 0.000 0.000 13.319 13.319 sum_up_and_integrate 119 10.3 0.001 0.001 13.144 13.144 integrate_v_rspace 119 11.3 0.103 0.103 13.080 13.080 ot_mini 108 10.5 0.001 0.001 12.132 12.132 make_m2s 4572 13.5 0.047 0.047 10.864 10.864 prepare_preconditioner 11 7.9 0.000 0.000 10.836 10.836 make_preconditioner 11 8.9 0.000 0.000 10.835 10.835 grid_integrate_task_list 119 12.3 10.745 10.745 10.745 10.745 make_full_inverse_cholesky 11 9.9 0.028 0.028 9.645 9.645 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.864 6.864 fft_wrap_pw1pw2 1201 11.6 0.009 0.009 6.651 6.651 qs_ot_get_derivative 108 11.5 0.001 0.001 6.380 6.380 ot_diis_step 108 11.5 0.003 0.003 5.750 5.750 fft_wrap_pw1pw2_140 487 12.2 1.100 1.100 5.723 5.723 multiply_cannon 2286 13.5 0.213 0.213 5.607 5.607 make_images 4572 14.5 2.266 2.266 5.607 5.607 dbcsr_make_dense_low 5837 15.5 0.077 0.077 5.584 5.584 make_dense_data 5837 16.5 5.000 5.000 5.492 5.492 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 5.301 5.301 apply_single 119 13.6 0.000 0.000 5.301 5.301 multiply_cannon_loop 2286 14.5 0.049 0.049 5.031 5.031 multiply_cannon_multrec 2286 15.5 4.934 4.934 4.982 4.982 dbcsr_make_images_dense 3978 14.8 0.017 0.017 4.923 4.923 density_rs2pw 119 9.7 0.004 0.004 3.727 3.727 init_scf_run 11 5.9 0.003 0.003 3.727 3.727 scf_env_initial_rho_setup 11 6.9 0.002 0.002 3.724 3.724 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.662 3.662 dbcsr_copy 2102 12.0 0.221 0.221 3.507 3.507 dbcsr_complete_redistribute 329 12.2 1.741 1.741 3.453 3.453 qs_ot_get_p 119 10.4 0.001 0.001 3.423 3.423 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 3.319 3.319 dbcsr_copy_into_existing 22 7.9 3.252 3.252 3.252 3.252 wfi_extrapolate 11 7.9 0.001 0.001 3.247 3.247 qs_create_task_list 11 7.9 0.000 0.000 3.194 3.194 generate_qs_task_list 11 8.9 1.945 1.945 3.194 3.194 copy_dbcsr_to_fm 153 11.3 0.002 0.002 2.823 2.823 fft3d_s 1202 13.6 2.807 2.807 2.812 2.812 build_core_hamiltonian_matrix 11 6.9 0.000 0.000 2.788 2.788 cp_fm_cholesky_invert 11 10.9 2.754 2.754 2.754 2.754 cp_fm_cholesky_decompose 22 10.9 2.751 2.751 2.751 2.751 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.665 2.665 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 2.277 2.277 potential_pw2rs 119 12.3 0.047 0.047 2.232 2.232 dbcsr_data_release 279532 16.0 2.230 2.230 2.230 2.230 qs_ot_p2m_diag 50 11.0 0.154 0.154 2.034 2.034 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.019 2.019 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.932 1.932 pw_poisson_solve 119 10.3 0.002 0.002 1.848 1.848 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.834 1.834 cp_fm_upper_to_full 72 14.2 1.773 1.773 1.773 1.773 ------------------------------------------------------------------------------- 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 0.008 0.027 47.167 47.179 qs_mol_dyn_low 1 2.0 0.003 0.004 47.040 47.045 qs_forces 11 3.9 0.001 0.002 46.998 46.998 qs_energies 11 4.9 0.001 0.001 43.986 43.988 scf_env_do_scf 11 5.9 0.000 0.002 40.440 40.441 scf_env_do_scf_inner_loop 108 6.5 0.003 0.020 37.188 37.188 velocity_verlet 10 3.0 0.001 0.003 28.119 28.120 rebuild_ks_matrix 119 8.3 0.000 0.001 17.112 17.146 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.019 17.111 17.146 qs_ks_update_qs_env 119 7.6 0.001 0.001 15.220 15.250 dbcsr_multiply_generic 2286 12.5 0.074 0.079 14.701 14.780 qs_rho_update_rho_low 119 7.7 0.001 0.001 12.845 12.854 calculate_rho_elec 119 8.7 0.031 0.032 12.845 12.853 sum_up_and_integrate 119 10.3 0.002 0.003 12.540 12.549 integrate_v_rspace 119 11.3 0.004 0.005 12.517 12.528 qs_scf_new_mos 108 7.5 0.001 0.001 11.820 11.860 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.819 11.859 ot_scf_mini 108 9.5 0.002 0.003 11.144 11.180 multiply_cannon 2286 13.5 0.143 0.156 10.984 11.128 multiply_cannon_loop 2286 14.5 0.120 0.134 10.369 10.519 grid_collocate_task_list 119 9.7 8.835 9.130 8.835 9.130 grid_integrate_task_list 119 12.3 8.491 8.631 8.491 8.631 mp_waitall_1 158411 16.6 8.242 8.536 8.242 8.536 multiply_cannon_metrocomm3 18288 15.5 0.057 0.062 6.392 6.624 ot_mini 108 10.5 0.001 0.001 6.403 6.442 density_rs2pw 119 9.7 0.006 0.008 3.587 4.001 multiply_cannon_multrec 18288 15.5 3.533 3.677 3.545 3.690 potential_pw2rs 119 12.3 0.007 0.009 3.453 3.461 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.286 3.333 apply_single 119 13.6 0.000 0.000 3.286 3.332 fft_wrap_pw1pw2 1201 11.6 0.018 0.020 3.268 3.330 init_scf_loop 11 6.9 0.000 0.000 3.236 3.236 qs_ot_get_derivative 108 11.5 0.001 0.001 3.181 3.215 ot_diis_step 108 11.5 0.003 0.003 3.202 3.202 fft_wrap_pw1pw2_140 487 12.2 0.152 0.158 2.751 2.843 make_m2s 4572 13.5 0.047 0.058 2.595 2.646 transfer_pw2rs 487 13.2 0.007 0.008 2.558 2.561 init_scf_run 11 5.9 0.000 0.005 2.508 2.508 scf_env_initial_rho_setup 11 6.9 0.000 0.004 2.508 2.508 transfer_rs2pw 487 10.6 0.007 0.009 2.016 2.425 fft3d_ps 1201 13.6 1.227 1.322 2.332 2.415 make_images 4572 14.5 0.117 0.122 2.245 2.307 wfi_extrapolate 11 7.9 0.001 0.001 2.294 2.294 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.029 2.039 mp_waitany 9880 13.7 1.501 1.912 1.501 1.912 qs_ot_get_p 119 10.4 0.001 0.001 1.550 1.625 transfer_rs2pw_140 130 11.5 0.214 0.234 1.108 1.520 prepare_preconditioner 11 7.9 0.000 0.000 1.366 1.390 make_preconditioner 11 8.9 0.000 0.000 1.366 1.390 make_images_data 4572 15.5 0.039 0.048 1.256 1.354 transfer_pw2rs_140 130 13.9 0.443 0.463 1.305 1.320 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.240 1.264 hybrid_alltoall_any 4725 16.4 0.074 0.209 1.118 1.229 mp_alltoall_d11v 2130 13.8 0.865 1.089 0.865 1.089 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.992 1.018 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.013 1.014 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 0.969 0.993 transfer_pw2rs_50 119 14.3 0.363 0.386 0.955 0.979 mp_alltoall_z22v 1201 15.6 0.826 0.949 0.826 0.949 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.948 ------------------------------------------------------------------------------- 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=46.705, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=14.787, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.745, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=5.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.934, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=3.252, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=16.564999999999998, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.835, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.491, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.533, 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="mp_waitall_1", label="mp_waitall_1", y=8.242, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.501, 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 0.037 0.037 109.994 109.994 qs_mol_dyn_low 1 2.0 0.003 0.003 109.334 109.334 qs_forces 11 3.9 0.001 0.001 109.292 109.292 qs_energies 11 4.9 0.001 0.001 101.588 101.588 scf_env_do_scf 11 5.9 0.002 0.002 88.498 88.498 scf_env_do_scf_inner_loop 96 6.5 0.012 0.012 73.145 73.145 velocity_verlet 10 3.0 0.002 0.002 70.080 70.080 rebuild_ks_matrix 107 8.3 0.001 0.001 33.700 33.700 qs_ks_build_kohn_sham_matrix 107 9.3 0.012 0.012 33.700 33.700 qs_rho_update_rho_low 107 7.7 0.001 0.001 31.744 31.744 calculate_rho_elec 107 8.7 0.862 0.862 31.743 31.743 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.283 30.283 grid_collocate_task_list 107 9.7 27.235 27.235 27.235 27.235 sum_up_and_integrate 107 10.3 0.001 0.001 26.539 26.539 integrate_v_rspace 107 11.3 0.083 0.083 26.498 26.498 grid_integrate_task_list 107 12.3 24.354 24.354 24.354 24.354 dbcsr_multiply_generic 1966 12.4 0.139 0.139 18.501 18.501 qs_scf_new_mos 96 7.5 0.000 0.000 18.205 18.205 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.205 18.205 ot_scf_mini 96 9.5 0.002 0.002 17.058 17.058 init_scf_loop 11 6.9 0.000 0.000 15.225 15.225 ot_mini 96 10.5 0.001 0.001 11.152 11.152 prepare_preconditioner 11 7.9 0.000 0.000 10.882 10.882 make_preconditioner 11 8.9 0.000 0.000 10.882 10.882 make_m2s 3932 13.4 0.041 0.041 10.049 10.049 make_full_inverse_cholesky 11 9.9 0.034 0.034 9.692 9.692 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.957 6.957 fft_wrap_pw1pw2 1081 11.6 0.009 0.009 6.405 6.405 qs_ot_get_derivative 96 11.5 0.001 0.001 5.747 5.747 fft_wrap_pw1pw2_140 439 12.2 0.996 0.996 5.501 5.501 init_scf_run 11 5.9 0.003 0.003 5.448 5.448 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.445 5.445 ot_diis_step 96 11.5 0.003 0.003 5.401 5.401 multiply_cannon 1966 13.4 0.210 0.210 5.244 5.244 dbcsr_make_dense_low 4961 15.5 0.099 0.099 5.205 5.205 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 5.122 5.122 apply_single 107 13.6 0.000 0.000 5.122 5.122 make_images 3932 14.4 2.073 2.073 5.098 5.098 make_dense_data 4961 16.5 4.568 4.568 5.094 5.094 multiply_cannon_loop 1966 14.4 0.055 0.055 4.763 4.763 wfi_extrapolate 11 7.9 0.001 0.001 4.752 4.752 multiply_cannon_multrec 1966 15.4 4.662 4.662 4.708 4.708 dbcsr_make_images_dense 3386 14.7 0.015 0.015 4.605 4.605 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.277 4.277 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.112 4.112 qs_create_task_list 11 7.9 0.000 0.000 3.654 3.654 generate_qs_task_list 11 8.9 2.389 2.389 3.653 3.653 density_rs2pw 107 9.7 0.003 0.003 3.646 3.646 dbcsr_complete_redistribute 317 12.2 1.755 1.755 3.603 3.603 dbcsr_copy 1855 11.9 0.197 0.197 3.436 3.436 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.425 3.425 dbcsr_copy_into_existing 22 7.9 3.191 3.191 3.191 3.191 copy_dbcsr_to_fm 147 11.2 0.002 0.002 2.958 2.958 qs_ot_get_p 107 10.4 0.001 0.001 2.922 2.922 cp_fm_cholesky_invert 11 10.9 2.747 2.747 2.747 2.747 fft3d_s 1082 13.6 2.741 2.741 2.746 2.746 cp_fm_cholesky_decompose 22 10.9 2.693 2.693 2.693 2.693 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.433 2.433 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 2.327 2.327 pw_poisson_solve 107 10.3 0.002 0.002 2.215 2.215 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_nonortho_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.034 72.306 72.322 qs_mol_dyn_low 1 2.0 0.003 0.005 72.175 72.179 qs_forces 11 3.9 0.002 0.002 72.130 72.131 qs_energies 11 4.9 0.001 0.001 67.333 67.335 scf_env_do_scf 11 5.9 0.000 0.002 62.347 62.348 scf_env_do_scf_inner_loop 96 6.5 0.003 0.020 57.600 57.601 velocity_verlet 10 3.0 0.001 0.003 42.720 42.722 rebuild_ks_matrix 107 8.3 0.000 0.001 31.060 31.100 qs_ks_build_kohn_sham_matrix 107 9.3 0.015 0.017 31.060 31.100 qs_ks_update_qs_env 107 7.6 0.001 0.001 27.369 27.410 sum_up_and_integrate 107 10.3 0.002 0.003 26.870 26.881 integrate_v_rspace 107 11.3 0.004 0.005 26.848 26.860 qs_rho_update_rho_low 107 7.7 0.001 0.001 25.357 25.368 calculate_rho_elec 107 8.7 0.028 0.029 25.356 25.368 grid_integrate_task_list 107 12.3 22.738 23.089 22.738 23.089 grid_collocate_task_list 107 9.7 21.678 22.075 21.678 22.075 dbcsr_multiply_generic 1966 12.4 0.066 0.069 13.314 13.399 qs_scf_new_mos 96 7.5 0.001 0.001 10.581 10.608 qs_scf_loop_do_ot 96 8.5 0.001 0.001 10.580 10.607 ot_scf_mini 96 9.5 0.002 0.002 10.011 10.041 multiply_cannon 1966 13.4 0.128 0.136 9.712 9.906 multiply_cannon_loop 1966 14.4 0.107 0.113 9.157 9.375 mp_waitall_1 136719 16.5 7.197 7.516 7.197 7.516 ot_mini 96 10.5 0.001 0.001 6.009 6.041 multiply_cannon_metrocomm3 15728 15.4 0.050 0.054 5.529 5.780 init_scf_loop 11 6.9 0.000 0.000 4.730 4.731 init_scf_run 11 5.9 0.000 0.006 3.901 3.902 scf_env_initial_rho_setup 11 6.9 0.000 0.004 3.901 3.902 density_rs2pw 107 9.7 0.005 0.005 3.295 3.900 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.830 3.836 wfi_extrapolate 11 7.9 0.001 0.001 3.551 3.552 multiply_cannon_multrec 15728 15.4 3.235 3.347 3.246 3.358 potential_pw2rs 107 12.3 0.006 0.007 3.181 3.191 qs_ot_get_derivative 96 11.5 0.001 0.001 3.135 3.171 fft_wrap_pw1pw2 1081 11.6 0.016 0.017 2.999 3.032 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.959 3.013 apply_single 107 13.6 0.000 0.000 2.959 3.013 ot_diis_step 96 11.5 0.003 0.003 2.855 2.855 fft_wrap_pw1pw2_140 439 12.2 0.135 0.140 2.519 2.589 transfer_rs2pw 439 10.6 0.006 0.007 1.896 2.490 make_m2s 3932 13.4 0.042 0.052 2.415 2.479 transfer_pw2rs 439 13.2 0.006 0.008 2.351 2.355 mp_waitany 8968 13.7 1.584 2.200 1.584 2.200 fft3d_ps 1081 13.6 1.105 1.152 2.144 2.192 make_images 3932 14.4 0.105 0.111 2.107 2.172 mp_alltoall_d11v 1998 13.7 1.207 1.926 1.207 1.926 transfer_rs2pw_140 118 11.5 0.170 0.192 1.157 1.756 rs_gather_matrices 107 12.3 0.066 0.075 0.886 1.597 ------------------------------------------------------------------------------- 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=45.98400000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=27.235, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=24.354, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.662, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.568, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=3.191, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=15.873999999999995, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=21.678, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=22.738, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.235, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.584, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.197, 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 0.228 0.228 133.938 133.938 qs_energies 1 2.0 0.000 0.000 133.105 133.105 scf_env_do_scf 1 3.0 0.000 0.000 131.901 131.901 qs_ks_update_qs_env 8 5.0 0.000 0.000 127.011 127.011 rebuild_ks_matrix 7 6.0 0.000 0.000 126.954 126.954 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 126.954 126.954 hfx_ks_matrix 7 8.0 0.000 0.000 117.472 117.472 integrate_four_center 7 9.0 1.686 1.686 117.394 117.394 integrate_four_center_main 7 10.0 0.786 0.786 103.594 103.594 integrate_four_center_bin 436 11.0 102.808 102.808 102.808 102.808 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 75.599 75.599 init_scf_loop 1 4.0 0.000 0.000 56.289 56.289 integrate_four_center_load 7 10.0 0.001 0.001 11.828 11.828 hfx_load_balance 1 11.0 0.001 0.001 11.827 11.827 hfx_load_balance_bin 1 12.0 5.909 5.909 5.909 5.909 hfx_load_balance_count 1 12.0 5.900 5.900 5.900 5.900 qs_vxc_create 14 8.0 0.000 0.000 3.737 3.737 xc_vxc_pw_create 14 9.0 0.122 0.122 3.737 3.737 ------------------------------------------------------------------------------- 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 0.200 0.228 128.491 128.504 qs_energies 1 2.0 0.000 0.000 128.095 128.107 scf_env_do_scf 1 3.0 0.000 0.000 127.750 127.752 qs_ks_update_qs_env 8 5.0 0.000 0.000 125.641 125.643 rebuild_ks_matrix 7 6.0 0.000 0.000 125.633 125.634 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 125.633 125.634 hfx_ks_matrix 7 8.0 0.000 0.000 120.214 120.216 integrate_four_center 7 9.0 0.049 0.336 120.205 120.208 integrate_four_center_main 7 10.0 0.003 0.004 100.920 107.413 integrate_four_center_bin 448 11.0 100.916 107.410 100.916 107.410 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 75.672 75.673 init_scf_loop 1 4.0 0.000 0.000 52.077 52.078 mp_sync 56 11.2 6.598 12.017 6.598 12.017 integrate_four_center_load 7 10.0 0.000 0.000 12.014 12.015 hfx_load_balance 1 11.0 0.001 0.001 12.014 12.015 hfx_load_balance_bin 1 12.0 5.797 6.010 5.797 6.010 hfx_load_balance_count 1 12.0 5.791 5.991 5.791 5.991 ------------------------------------------------------------------------------- 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=16.620999999999967, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=102.808, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.909, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.9, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=1.686, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=0.786, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.228, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=9.137000000000015, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=100.916, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.797, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.791, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.049, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_main", label="integrate_four_center_main", y=0.003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.2, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=6.598, 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 0.016 0.016 84.772 84.772 qs_energies 1 2.0 0.000 0.000 84.396 84.396 mp2_main 1 3.0 0.000 0.000 81.470 81.470 mp2_gpw_main 1 4.0 0.000 0.000 81.371 81.371 rpa_ri_compute_en 1 5.0 0.000 0.000 77.833 77.833 rpa_num_int 1 6.0 0.002 0.002 77.827 77.827 compute_mat_P_omega 1 7.0 0.004 0.004 68.764 68.764 compute_mat_P_omega_contract 10 8.0 8.927 8.927 68.561 68.561 dbt_total 2336 9.6 0.014 0.014 54.997 54.997 dbt_contract 787 11.0 0.041 0.041 47.857 47.857 dbt_tas_total 1149 12.2 0.303 0.303 46.663 46.663 dbt_tas_multiply 807 12.1 0.002 0.002 45.315 45.315 dbt_tas_dbm 807 14.1 0.003 0.003 38.643 38.643 dbm_multiply 807 16.1 38.635 38.635 38.635 38.635 dbt_tas_mm_1N 524 15.1 0.001 0.001 30.477 30.477 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 29.354 29.354 compute_mat_P_omega_calc_M_occ 250 9.0 8.947 8.947 16.725 16.725 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.768 7.768 dbt_tas_mm_2 251 15.0 0.001 0.001 6.682 6.682 dbt_copy 1103 10.7 0.122 0.122 5.773 5.773 compute_QP_energies 1 7.0 0.000 0.000 5.250 5.250 compute_self_energy_cubic_gw 1 8.0 0.054 0.054 5.249 5.249 contract_cubic_gw 21 9.0 0.000 0.000 4.291 4.291 dbt_tas_reserve_blocks_index 3261 14.3 0.476 0.476 3.696 3.696 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 3.531 3.531 dbm_reserve_blocks 3628 15.3 3.296 3.296 3.296 3.296 scf_env_do_scf 1 3.0 0.000 0.000 2.814 2.814 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.814 2.814 dbt_reserve_blocks_index 2280 13.1 0.053 0.053 2.802 2.802 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 2.747 2.747 dbt_crop 1042 12.0 1.430 1.430 2.418 2.418 convert_to_new_pgrid 2421 14.1 0.153 0.153 2.319 2.319 dbt_tas_copy 574 11.4 1.284 1.284 2.233 2.233 dbm_copy 1614 15.1 2.165 2.165 2.165 2.165 dbt_tas_reshape 367 15.0 0.007 0.007 2.059 2.059 dbt_reshape 278 11.9 1.075 1.075 1.937 1.937 ------------------------------------------------------------------------------- From /workspace/artifacts/GW_PBE_4benzene_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.039 33.836 33.854 qs_energies 1 2.0 0.000 0.001 33.689 33.691 mp2_main 1 3.0 0.000 0.001 32.680 32.682 mp2_gpw_main 1 4.0 0.000 0.001 32.587 32.590 rpa_ri_compute_en 1 5.0 0.000 0.000 31.269 31.270 rpa_num_int 1 6.0 0.000 0.003 31.268 31.270 dbt_total 2336 9.6 0.015 0.016 27.861 27.873 compute_mat_P_omega 1 7.0 0.001 0.007 26.802 26.823 compute_mat_P_omega_contract 10 8.0 0.413 0.424 26.657 26.660 dbt_contract 787 11.0 0.039 0.040 20.610 20.617 dbt_tas_total 1149 12.2 0.083 0.089 18.206 18.208 dbt_tas_multiply 807 12.1 0.002 0.002 18.138 18.140 dbt_tas_dbm 807 14.1 0.003 0.003 12.783 12.785 dbm_multiply 807 16.1 10.215 10.922 10.215 10.922 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.170 8.171 compute_mat_P_omega_calc_M_occ 250 9.0 0.400 0.410 7.646 7.647 dbt_copy 1149 10.8 0.014 0.026 6.318 6.497 dbt_tas_mm_2 251 15.0 0.001 0.002 6.231 6.233 dbt_reshape 1136 11.8 2.672 2.825 6.016 6.197 mp_sync 8688 11.6 4.449 5.461 4.449 5.461 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.368 5.371 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.464 4.812 compute_QP_energies 1 7.0 0.000 0.000 2.815 2.817 compute_self_energy_cubic_gw 1 8.0 0.003 0.003 2.814 2.815 mp_waitall_2 3812 15.3 2.418 2.646 2.418 2.646 dbt_communicate_buffer 1136 12.8 0.053 0.057 2.414 2.561 contract_cubic_gw 21 9.0 0.000 0.000 2.202 2.202 dbt_reserve_blocks_index 2887 13.1 0.066 0.072 1.759 1.926 dbt_reserve_blocks_index_array 2829 12.2 0.009 0.011 1.751 1.919 dbt_tas_reserve_blocks_index 3347 14.5 0.432 0.466 1.743 1.905 dbt_crop 1042 12.0 0.920 1.007 1.473 1.614 dbm_reserve_blocks 3752 15.4 1.403 1.543 1.403 1.543 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.273 1.274 dbt_tas_replicate 405 14.1 0.543 0.706 1.114 1.180 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.111 1.123 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.108 1.115 parallel_gemm_fm 105 8.4 0.000 0.000 0.966 0.984 parallel_gemm_fm_cosma 105 9.4 0.966 0.984 0.966 0.984 scf_env_do_scf 1 3.0 0.000 0.000 0.956 0.956 scf_env_do_scf_inner_loop 17 4.0 0.000 0.003 0.956 0.956 convert_to_new_pgrid 2421 14.1 0.027 0.031 0.810 0.914 dbm_copy 1608 15.1 0.777 0.882 0.777 0.882 mp_sum_l 6165 12.9 0.769 0.842 0.769 0.842 mp_max_i 2009 9.8 0.658 0.803 0.658 0.803 reshape_mm_compatible 807 14.1 0.018 0.019 0.766 0.779 dbt_tas_create_split 2550 15.2 0.004 0.004 0.754 0.763 compute_W_cubic_GW 10 7.0 0.001 0.001 0.753 0.761 dbt_tas_create_split_rows_or_c 2550 16.2 0.012 0.013 0.750 0.760 ------------------------------------------------------------------------------- Plot: name="GW_PBE_4benzene_timings_32omp", title="Timings of GW_PBE_4benzene with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="rest", label="rest", y=21.72700000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=38.635, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.947, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.927, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.296, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=2.165, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.075, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=11.088999999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=10.215, 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=0.4, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.413, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.403, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=0.777, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.672, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.418, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=4.449, 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 0.023 0.023 267.688 267.688 qs_forces 1 2.0 0.000 0.000 267.149 267.149 rebuild_ks_matrix 7 6.6 0.000 0.000 265.636 265.636 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 265.636 265.636 hfx_ks_matrix 7 8.6 0.000 0.000 263.290 263.290 hfx_ri_update_ks 7 9.6 0.000 0.000 222.993 222.993 hfx_ri_update_ks_Pmat 7 10.6 32.080 32.080 222.990 222.990 dbt_total 849 11.0 0.006 0.006 208.580 208.580 qs_energies 1 3.0 0.000 0.000 196.610 196.610 scf_env_do_scf 1 4.0 0.001 0.001 196.292 196.292 qs_ks_update_qs_env 8 6.0 0.000 0.000 195.147 195.147 dbt_contract 207 12.4 0.067 0.067 189.443 189.443 dbt_tas_total 369 13.4 1.513 1.513 188.542 188.542 dbt_tas_multiply 216 13.5 0.001 0.001 184.369 184.369 dbt_tas_dbm 216 15.5 0.001 0.001 173.207 173.207 dbm_multiply 216 17.5 173.204 173.204 173.204 173.204 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 167.500 167.500 dbt_tas_mm_2 91 16.5 0.001 0.001 159.418 159.418 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 125.144 125.144 init_scf_loop 2 5.0 0.000 0.000 71.147 71.147 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 70.492 70.492 hfx_ri_update_forces 1 7.0 1.600 1.600 40.293 40.293 hfx_ri_forces_Pmat_3c 1 8.0 4.757 4.757 23.437 23.437 dbt_copy 423 11.8 0.042 0.042 14.956 14.956 precalc_derivatives 1 8.0 2.208 2.208 13.043 13.043 dbt_reshape 132 13.2 6.374 6.374 10.456 10.456 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 9.276 9.276 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.246 9.246 dbt_tas_reserve_blocks_index 1323 15.4 1.045 1.045 7.803 7.803 build_3c_derivatives 3 9.0 2.767 2.767 7.199 7.199 dbm_reserve_blocks 1491 16.2 6.993 6.993 6.993 6.993 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 6.575 6.575 dbt_reserve_blocks_index 846 14.4 0.089 0.089 6.123 6.123 dbt_reserve_blocks_index_array 816 13.5 0.007 0.007 6.007 6.007 ------------------------------------------------------------------------------- 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 0.007 0.035 47.161 47.173 qs_forces 1 2.0 0.000 0.000 46.960 46.960 rebuild_ks_matrix 7 6.6 0.000 0.000 46.193 46.193 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 46.193 46.193 hfx_ks_matrix 7 8.6 0.000 0.000 45.148 45.156 dbt_total 849 11.0 0.006 0.006 40.139 40.150 dbt_contract 207 12.4 0.025 0.026 30.924 30.935 dbt_tas_total 369 13.4 0.075 0.209 27.555 27.557 dbt_tas_multiply 216 13.5 0.001 0.001 27.035 27.036 hfx_ri_update_ks 7 9.6 0.000 0.000 26.138 26.138 hfx_ri_update_ks_Pmat 7 10.6 1.229 1.290 26.135 26.135 qs_energies 1 3.0 0.000 0.000 24.637 24.637 scf_env_do_scf 1 4.0 0.000 0.001 24.489 24.489 qs_ks_update_qs_env 8 6.0 0.000 0.000 23.881 23.882 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 22.313 22.313 dbt_tas_dbm 216 15.5 0.001 0.001 21.036 21.053 dbm_multiply 216 17.5 19.208 19.747 19.208 19.747 hfx_ri_update_forces 1 7.0 0.060 0.062 19.009 19.017 hfx_ri_forces_Pmat_3c 1 8.0 0.164 0.187 14.087 14.174 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 13.604 13.604 hfx_ri_update_ks_Pmat_KS 63 11.6 0.000 0.001 11.775 11.778 init_scf_loop 2 5.0 0.000 0.000 10.884 10.884 dbt_tas_mm_2 91 16.5 0.001 0.001 9.430 9.441 dbt_copy 539 12.5 0.012 0.013 8.310 8.511 dbt_reshape 393 13.9 3.476 3.629 6.362 6.499 dbt_tas_mm_3T 77 17.1 0.000 0.000 5.829 6.210 mp_sync 2901 12.8 4.200 5.060 4.200 5.060 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.813 4.814 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.259 4.378 precalc_derivatives 1 8.0 0.087 0.093 3.515 3.515 dbt_tas_reserve_blocks_index 1471 15.8 0.888 0.925 3.041 3.298 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.227 3.227 mp_waitall_2 1318 16.2 2.717 2.785 2.717 2.785 dbt_reserve_blocks_index 1107 14.8 0.104 0.108 2.506 2.685 dbt_reserve_blocks_index_array 1077 13.9 0.006 0.007 2.480 2.662 dbm_reserve_blocks 1641 16.6 2.364 2.605 2.364 2.605 dbt_crop 372 13.7 1.686 1.742 2.451 2.540 build_3c_derivatives 3 9.0 0.223 0.241 1.936 1.942 dbt_communicate_buffer 393 14.9 0.014 0.015 1.862 1.932 dbt_tas_replicate 170 15.1 0.672 0.721 1.687 1.736 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.653 1.656 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.608 1.608 convert_to_new_pgrid 648 15.5 0.031 0.053 1.285 1.447 dbt_tas_copy 146 12.6 0.654 0.685 1.235 1.322 dbm_copy 452 16.3 1.132 1.301 1.132 1.301 dbt_tas_communicate_buffer 370 16.3 0.013 0.022 0.980 1.033 ------------------------------------------------------------------------------- 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=44.28, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=173.204, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=32.08, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=6.993, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=6.374, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.757, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=13.803000000000004, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=19.208, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.229, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.364, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=3.476, 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="mp_waitall_2", label="mp_waitall_2", y=2.717, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=4.2, 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 0.017 0.017 215.056 215.056 qs_energies 1 2.0 0.000 0.000 214.872 214.872 mp2_main 1 3.0 0.000 0.000 210.216 210.216 mp2_gpw_main 1 4.0 0.001 0.001 209.844 209.844 mp2_ri_gpw_compute_in 1 5.0 0.395 0.395 167.026 167.026 mp2_ri_gpw_compute_in_loop 1 6.0 0.010 0.010 158.103 158.103 mp2_eri_3c_integrate_gpw 2656 7.0 0.012 0.012 131.690 131.690 integrate_v_rspace 2666 8.0 0.605 0.605 118.377 118.377 grid_integrate_task_list 2666 9.0 115.259 115.259 115.259 115.259 mp2_ri_gpw_compute_en 1 5.0 0.089 0.089 42.794 42.794 mp2_ri_gpw_compute_en_RI_loop 1 6.0 9.320 9.320 40.911 40.911 mp2_ri_gpw_compute_en_expansio 2080 7.0 1.999 1.999 24.346 24.346 local_gemm 2080 8.0 22.348 22.348 22.348 22.348 dbcsr_multiply_generic 5322 8.0 0.168 0.168 20.365 20.365 ao_to_mo_and_store_B_mult_1 2656 7.0 0.010 0.010 20.343 20.343 fft_wrap_pw1pw2 53228 10.4 0.110 0.110 12.501 12.501 calculate_wavefunction 2656 8.0 7.904 7.904 11.813 11.813 multiply_cannon 5322 9.0 0.448 0.448 10.308 10.308 fft_wrap_pw1pw2_20 21271 11.4 1.022 1.022 8.980 8.980 multiply_cannon_loop 5322 10.0 0.183 0.183 8.964 8.964 get_2c_integrals 1 6.0 0.000 0.000 8.527 8.527 compute_2c_integrals 1 7.0 0.006 0.006 7.973 7.973 make_m2s 10644 9.0 0.060 0.060 7.961 7.961 compute_2c_integrals_loop_lm 1 8.0 0.011 0.011 7.960 7.960 mp2_eri_2c_integrate_gpw 1 9.0 0.824 0.824 7.949 7.949 make_images 10644 10.0 3.187 3.187 7.633 7.633 multiply_cannon_multrec 5322 11.0 7.396 7.396 7.437 7.437 fft3d_s 53229 12.4 7.016 7.016 7.052 7.052 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.380 2.380 5.954 5.954 mp2_ri_gpw_compute_en_ener 2080 7.0 5.459 5.459 5.459 5.459 potential_pw2rs 5322 10.0 0.143 0.143 4.626 4.626 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.034 36.691 36.703 qs_energies 1 2.0 0.000 0.000 36.542 36.542 mp2_main 1 3.0 0.000 0.001 34.601 34.602 mp2_gpw_main 1 4.0 0.001 0.002 34.506 34.506 mp2_ri_gpw_compute_in 1 5.0 0.042 0.043 18.129 18.647 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 16.888 17.409 mp2_ri_gpw_compute_en 1 5.0 0.277 0.282 16.316 16.508 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 14.828 15.163 integrate_v_rspace 93 8.1 0.100 0.107 14.716 15.032 mp2_ri_gpw_compute_en_RI_loop 1 6.0 2.308 2.473 14.932 14.938 grid_integrate_task_list 93 9.1 14.431 14.740 14.431 14.740 mp2_ri_gpw_compute_en_expansio 65 7.0 0.098 0.104 10.184 10.350 local_gemm 65 8.0 10.086 10.254 10.086 10.254 mp2_ri_gpw_compute_en_comm 17 7.0 0.106 0.124 2.119 2.588 mp_sendrecv_dm3 1054 8.0 1.498 2.038 1.498 2.038 dbcsr_multiply_generic 176 8.0 0.008 0.008 1.745 1.928 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.730 1.916 scf_env_do_scf 1 3.0 0.000 0.000 1.806 1.806 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 1.806 1.806 get_2c_integrals 1 6.0 0.003 0.009 1.181 1.203 multiply_cannon 176 9.0 0.017 0.022 1.024 1.100 multiply_cannon_loop 176 10.0 0.002 0.002 0.968 1.042 multiply_cannon_multrec 246 11.0 0.833 0.876 0.838 0.882 compute_2c_integrals 1 7.0 0.003 0.004 0.869 0.878 qs_scf_new_mos 10 5.0 0.000 0.000 0.839 0.843 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 0.794 0.805 mp2_eri_2c_integrate_gpw 1 9.0 0.215 0.219 0.794 0.804 make_m2s 352 9.0 0.003 0.003 0.686 0.796 eigensolver 11 5.8 0.001 0.002 0.788 0.789 make_images 352 10.0 0.051 0.053 0.674 0.784 mp_min_d 2 7.0 0.546 0.780 0.546 0.780 ------------------------------------------------------------------------------- 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=52.829000000000036, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=115.259, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.348, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=9.32, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="calculate_wavefunction", label="calculate_wavefunction", y=7.904, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.396, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=0.0, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_32mpi", title="Timings of RI-MP2_ammonia with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="rest", label="rest", y=7.535000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=14.431, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.086, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=2.308, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="calculate_wavefunction", label="calculate_wavefunction", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.833, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=1.498, 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 0.104 0.104 126.308 126.308 qs_energies 1 2.0 0.000 0.000 124.963 124.963 scf_env_do_scf 1 3.0 0.000 0.000 117.790 117.790 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 117.790 117.790 qs_ks_update_qs_env 15 5.0 0.000 0.000 52.587 52.587 rebuild_ks_matrix 15 6.0 0.000 0.000 52.378 52.378 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 52.378 52.378 qs_scf_new_mos 15 5.0 0.000 0.000 42.184 42.184 qs_vxc_create 15 8.0 0.046 0.046 36.861 36.861 eigensolver 15 6.0 0.002 0.002 34.550 34.550 calculate_dispersion_nonloc 15 9.0 6.609 6.609 32.817 32.817 fft_wrap_pw1pw2 1086 10.0 0.014 0.014 26.394 26.394 cp_fm_diag_elpa 15 7.0 0.000 0.000 21.519 21.519 cp_fm_diag_elpa_base 15 8.0 18.652 18.652 21.519 21.519 fft_wrap_pw1pw2_150 765 11.0 6.766 6.766 20.524 20.524 qs_rho_update_rho_low 16 5.0 0.000 0.000 19.959 19.959 calculate_rho_elec 16 6.0 0.216 0.216 19.959 19.959 grid_collocate_task_list 16 7.0 18.490 18.490 18.490 18.490 sum_up_and_integrate 15 8.0 0.000 0.000 14.627 14.627 integrate_v_rspace 15 9.0 0.019 0.019 14.616 14.616 grid_integrate_task_list 15 10.0 14.080 14.080 14.080 14.080 fft3d_s 1087 12.0 10.667 10.667 10.675 10.675 cp_fm_cholesky_restore 45 7.0 10.333 10.333 10.333 10.333 pw_scatter_s 585 12.1 6.394 6.394 6.394 6.394 cp_fm_upper_to_full 30 8.0 5.562 5.562 5.562 5.562 fft_wrap_pw1pw2_200 197 11.3 0.716 0.716 5.560 5.560 dbcsr_complete_redistribute 46 8.3 1.994 1.994 5.343 5.343 copy_dbcsr_to_fm 16 5.9 0.001 0.001 5.286 5.286 vdW_energy 15 10.0 4.260 4.260 4.260 4.260 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 4.193 4.193 gspace_mixing 14 5.0 0.171 0.171 4.142 4.142 xc_vxc_pw_create 15 9.0 0.205 0.205 3.998 3.998 broyden_mixing 14 6.0 3.622 3.622 3.622 3.622 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 3.011 3.011 calculate_dm_sparse 15 6.0 0.016 0.016 2.690 2.690 xc_pw_derive 90 11.0 0.001 0.001 2.649 2.649 cp_dbcsr_plus_fm_fm_t_native 15 7.0 0.000 0.000 2.613 2.613 ------------------------------------------------------------------------------- From /workspace/artifacts/diag_cu144_broy_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.037 58.692 58.704 qs_energies 1 2.0 0.000 0.000 58.362 58.370 scf_env_do_scf 1 3.0 0.000 0.001 54.208 54.208 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 54.208 54.208 qs_ks_update_qs_env 15 5.0 0.000 0.000 23.783 23.792 rebuild_ks_matrix 15 6.0 0.000 0.000 23.750 23.760 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 23.750 23.760 qs_rho_update_rho_low 16 5.0 0.000 0.000 18.305 18.307 calculate_rho_elec 16 6.0 0.007 0.007 18.305 18.307 grid_collocate_task_list 16 7.0 17.186 17.350 17.186 17.350 sum_up_and_integrate 15 8.0 0.000 0.001 14.361 14.405 integrate_v_rspace 15 9.0 0.001 0.001 14.353 14.401 grid_integrate_task_list 15 10.0 13.623 13.758 13.623 13.758 qs_scf_new_mos 15 5.0 0.000 0.000 12.640 12.667 eigensolver 15 6.0 0.001 0.002 11.630 11.650 qs_vxc_create 15 8.0 0.001 0.001 8.992 9.003 cp_fm_diag_elpa 15 7.0 0.000 0.000 8.240 8.243 cp_fm_diag_elpa_base 15 8.0 8.110 8.133 8.237 8.239 calculate_dispersion_nonloc 15 9.0 0.907 0.920 7.234 7.251 fft_wrap_pw1pw2 1086 10.0 0.022 0.025 6.591 6.670 fft3d_ps 1086 12.0 2.501 2.668 4.800 4.931 fft_wrap_pw1pw2_150 765 11.0 0.125 0.136 4.215 4.234 cp_fm_cholesky_restore 45 7.0 3.249 3.291 3.249 3.291 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.650 2.650 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.351 2.555 fft_wrap_pw1pw2_200 197 11.3 0.101 0.109 2.240 2.324 mp_alltoall_z22v 1086 14.0 1.676 2.030 1.676 2.030 xc_vxc_pw_create 15 9.0 0.015 0.020 1.758 1.782 build_core_ppnl 1 5.0 1.460 1.585 1.460 1.585 vdW_energy 15 10.0 1.264 1.414 1.264 1.414 x_to_yz 585 13.1 0.350 0.370 1.225 1.367 init_scf_run 1 3.0 0.000 0.001 1.279 1.280 yz_to_x 501 12.9 0.249 0.288 1.050 1.242 xc_pw_derive 90 11.0 0.002 0.002 1.156 1.231 ------------------------------------------------------------------------------- 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=54.08600000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=18.652, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=18.49, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=14.08, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=10.667, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=10.333, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=14.023000000000003, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=8.11, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.186, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.623, 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=3.249, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=2.501, yerr=0.0 Running bench_dftb.inp with 1 threads and 32 ranks... done. Running bench_dftb.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/bench_dftb_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.081 313.810 313.810 qs_energies 1 2.0 0.000 0.000 313.668 313.668 ls_scf 1 3.0 0.000 0.000 312.420 312.420 ls_scf_main 1 4.0 0.002 0.002 303.649 303.649 density_matrix_trs4 11 5.0 0.013 0.013 212.879 212.879 arnoldi_extremal 12 6.1 0.000 0.000 129.104 129.104 arnoldi_normal_ev 12 7.1 0.031 0.031 129.103 129.103 dbcsr_matrix_vector_mult 652 9.0 0.191 0.191 127.370 127.370 build_subspace 23 8.1 0.077 0.077 126.706 126.706 dbcsr_matrix_vector_mult_local 652 10.0 125.802 125.802 125.812 125.812 ls_scf_dm_to_ks 11 5.0 0.000 0.000 85.017 85.017 matrix_ls_to_qs 11 6.0 0.000 0.000 81.746 81.746 dbcsr_multiply_generic 185 6.1 0.815 0.815 72.600 72.600 multiply_cannon 185 7.1 0.421 0.421 43.963 43.963 dbcsr_copy_into_existing 11 7.0 43.289 43.289 43.289 43.289 dbcsr_complete_redistribute 23 7.5 31.093 31.093 42.259 42.259 matrix_decluster 11 7.0 0.000 0.000 38.456 38.456 multiply_cannon_loop 185 8.1 0.235 0.235 31.581 31.581 make_m2s 370 7.1 0.038 0.038 24.396 24.396 make_images 370 8.1 10.554 10.554 22.776 22.776 multiply_cannon_multrec 185 9.1 22.637 22.637 22.663 22.663 dbcsr_finalize 646 7.5 0.322 0.322 14.912 14.912 dbcsr_merge_all 597 8.5 2.211 2.211 13.565 13.565 setup_rec_index_2d 370 8.1 11.757 11.757 11.757 11.757 tree_to_linear_d 110 9.4 10.074 10.074 10.074 10.074 dbcsr_sort_indices 1103 9.9 10.068 10.068 10.068 10.068 quick_finalize 395 10.0 0.340 0.340 8.689 8.689 calculate_norms 370 9.1 8.682 8.682 8.682 8.682 ls_scf_init_scf 1 4.0 0.000 0.000 8.095 8.095 dbcsr_special_finalize 370 9.1 0.002 0.002 8.029 8.029 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.763 7.763 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.108 7.108 ------------------------------------------------------------------------------- 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 0.015 0.039 68.033 68.051 qs_energies 1 2.0 0.000 0.000 67.910 67.911 ls_scf 1 3.0 0.000 0.000 67.860 67.861 ls_scf_main 1 4.0 0.001 0.013 65.290 65.307 density_matrix_trs4 11 5.0 0.007 0.022 62.783 62.862 dbcsr_multiply_generic 185 6.1 0.059 0.073 59.633 59.824 multiply_cannon 185 7.1 0.036 0.038 49.267 49.829 multiply_cannon_loop 185 8.1 0.118 0.130 46.856 47.612 multiply_cannon_multrec 1480 9.1 28.623 30.936 28.874 31.185 mp_waitall_1 11936 10.3 15.862 17.780 15.862 17.780 multiply_cannon_metrocomm3 1480 9.1 0.016 0.018 12.088 14.167 make_m2s 370 7.1 0.035 0.040 6.828 6.880 make_images 370 8.1 0.624 0.677 6.699 6.753 calculate_norms 2960 9.1 4.721 5.155 4.721 5.155 mp_sum_l 1199 5.3 2.668 3.354 2.668 3.354 make_images_data 370 9.1 0.011 0.012 3.053 3.237 hybrid_alltoall_any 393 9.9 0.243 1.368 2.666 2.793 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 1.927 2.518 arnoldi_extremal 12 6.1 0.000 0.001 2.466 2.475 arnoldi_normal_ev 12 7.1 0.001 0.008 2.466 2.474 build_subspace 23 8.1 0.020 0.024 2.376 2.378 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.152 2.212 dbcsr_matrix_vector_mult 652 9.0 0.013 0.049 1.967 2.142 dbcsr_complete_redistribute 23 7.5 1.193 1.253 1.964 2.037 matrix_ls_to_qs 11 6.0 0.000 0.000 1.892 1.972 ls_scf_init_scf 1 4.0 0.000 0.000 1.949 1.949 ls_scf_init_matrix_S 1 5.0 0.000 0.000 1.923 1.929 multiply_cannon_metrocomm1 1480 9.1 0.006 0.007 1.017 1.870 dbcsr_matrix_vector_mult_local 652 10.0 1.601 1.847 1.602 1.849 matrix_decluster 11 7.0 0.000 0.000 1.759 1.836 make_images_pack 370 9.1 1.678 1.820 1.682 1.824 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.002 1.747 1.749 buffer_matrices_ensure_size 370 8.1 1.338 1.406 1.338 1.406 ------------------------------------------------------------------------------- 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=70.55000000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=125.802, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=43.289, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=31.093, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=22.637, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="setup_rec_index_2d", label="setup_rec_index_2d", y=11.757, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=8.682, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="make_images_pack", label="make_images_pack", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="bench_dftb_timings_32mpi", title="Timings of bench_dftb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32mpi", name="rest", label="rest", y=11.686999999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.601, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.193, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=28.623, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="setup_rec_index_2d", label="setup_rec_index_2d", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.721, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=1.678, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=2.668, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=15.862, 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 70.986 70.986 lib_test 1 2.0 0.000 0.000 70.975 70.975 dbcsr_run_tests 3 3.0 0.002 0.002 70.975 70.975 test_multiplies_multiproc 3 4.0 0.001 0.001 54.699 54.699 dbcsr_redistribute 9 5.0 35.534 35.534 37.149 37.149 dbcsr_make_random_matrix 9 4.0 13.111 13.111 16.165 16.165 dbcsr_multiply_generic 9 5.0 0.001 0.001 16.073 16.073 multiply_cannon 9 6.0 0.002 0.002 11.330 11.330 multiply_cannon_loop 9 7.0 0.020 0.020 10.974 10.974 multiply_cannon_multrec 9 8.0 10.954 10.954 10.954 10.954 dbcsr_finalize 27 5.7 0.026 0.026 5.565 5.565 dbcsr_merge_all 18 6.5 1.997 1.997 4.842 4.842 dbcsr_data_release 975 7.6 2.750 2.750 2.750 2.750 tree_to_linear_d 9 7.0 1.942 1.942 1.942 1.942 make_m2s 18 6.0 0.001 0.001 1.689 1.689 make_images 18 7.0 0.596 0.596 1.641 1.641 ------------------------------------------------------------------------------- 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 0.004 0.018 18.563 18.569 lib_test 1 2.0 0.000 0.000 18.528 18.547 dbcsr_run_tests 3 3.0 0.000 0.001 18.522 18.542 test_multiplies_multiproc 3 4.0 0.000 0.002 17.677 17.739 dbcsr_multiply_generic 9 5.0 0.001 0.001 16.297 16.387 multiply_cannon 9 6.0 0.002 0.002 14.297 14.717 multiply_cannon_loop 9 7.0 0.002 0.003 14.009 14.411 multiply_cannon_multrec 72 8.0 10.831 11.131 10.832 11.131 mp_waitall_1 576 9.2 3.507 4.217 3.507 4.217 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 3.086 3.629 mp_sum_l 470 2.5 0.769 1.214 0.769 1.214 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.686 1.131 dbcsr_make_random_matrix 9 4.0 0.667 0.678 0.812 0.830 make_m2s 18 6.0 0.001 0.001 0.751 0.806 make_images 18 7.0 0.021 0.021 0.748 0.803 dbcsr_data_release 444 7.6 0.564 0.673 0.564 0.673 dbcsr_destroy 111 5.9 0.000 0.000 0.494 0.586 dbcsr_finalize 27 5.7 0.000 0.000 0.518 0.580 dbcsr_redistribute 9 5.0 0.243 0.283 0.533 0.558 make_images_data 18 8.0 0.001 0.001 0.373 0.493 dbcsr_merge_all 18 6.5 0.080 0.092 0.446 0.489 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.087 0.394 hybrid_alltoall_any 18 9.0 0.035 0.154 0.307 0.384 ------------------------------------------------------------------------------- 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=6.640000000000001, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=35.534, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=13.111, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.954, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.75, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_merge_all", label="dbcsr_merge_all", y=1.997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=1.9019999999999975, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.243, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.667, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.831, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.564, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_merge_all", label="dbcsr_merge_all", y=0.08, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.769, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.507, 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 0.059 0.059 137.883 137.883 qs_mol_dyn_low 1 2.0 0.004 0.004 136.491 136.491 velocity_verlet 5 3.0 0.003 0.003 111.511 111.511 qmmm_el_coupling 6 3.8 0.000 0.000 90.099 90.099 qmmm_elec_with_gaussian 6 4.8 0.013 0.013 90.095 90.095 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 89.492 89.492 qmmm_elec_gaussian_low_G 6 6.8 88.617 88.617 88.617 88.617 qs_forces 6 3.8 0.001 0.001 37.907 37.907 qs_energies 6 4.8 0.000 0.000 33.685 33.685 scf_env_do_scf 6 5.8 0.001 0.001 31.143 31.143 scf_env_do_scf_inner_loop 39 6.8 0.004 0.004 27.168 27.168 rebuild_ks_matrix 45 8.4 0.000 0.000 26.302 26.302 qs_ks_build_kohn_sham_matrix 45 9.4 0.005 0.005 26.301 26.301 qs_ks_update_qs_env 45 7.8 0.000 0.000 22.511 22.511 fft_wrap_pw1pw2 801 12.6 0.011 0.011 21.255 21.255 fft_wrap_pw1pw2_150 507 14.2 5.499 5.499 20.632 20.632 qs_vxc_create 45 10.4 0.001 0.001 15.903 15.903 xc_vxc_pw_create 45 11.4 0.683 0.683 15.903 15.903 xc_pw_derive 270 13.4 0.002 0.002 11.682 11.682 fft3d_s 802 14.6 8.190 8.190 8.199 8.199 xc_pw_divergence 45 12.4 0.001 0.001 8.173 8.173 qs_rho_update_rho_low 45 7.9 0.000 0.000 7.860 7.860 calculate_rho_elec 45 8.9 0.565 0.565 7.860 7.860 xc_rho_set_and_dset_create 45 12.4 0.597 0.597 6.958 6.958 pw_scatter_s 429 14.8 5.818 5.818 5.818 5.818 qmmm_forces 6 3.8 0.001 0.001 5.373 5.373 qmmm_forces_with_gaussian 6 4.8 0.017 0.017 5.045 5.045 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.342 4.342 sum_up_and_integrate 45 10.4 0.000 0.000 4.214 4.214 integrate_v_rspace 45 11.4 0.019 0.019 4.134 4.134 density_rs2pw 45 9.9 0.002 0.002 4.006 4.006 init_scf_loop 6 6.8 0.000 0.000 3.971 3.971 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.798 3.798 qmmm_forces_gaussian_low_G 6 6.8 3.602 3.602 3.602 3.602 qs_ks_ddapc 45 10.4 0.001 0.001 3.539 3.539 grid_collocate_task_list 45 9.9 3.289 3.289 3.289 3.289 pw_integral_ab 2539 7.4 2.808 2.808 2.808 2.808 ------------------------------------------------------------------------------- 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 0.031 0.049 55.787 55.800 qs_mol_dyn_low 1 2.0 0.003 0.005 54.723 54.787 qs_forces 6 3.8 0.001 0.001 40.373 40.373 qs_energies 6 4.8 0.000 0.000 38.562 38.563 scf_env_do_scf 6 5.8 0.000 0.001 37.625 37.626 scf_env_do_scf_inner_loop 113 6.2 0.003 0.019 36.065 36.066 rebuild_ks_matrix 119 8.1 0.000 0.000 26.605 26.613 qs_ks_build_kohn_sham_matrix 119 9.1 0.015 0.017 26.605 26.613 qs_ks_update_qs_env 119 7.3 0.001 0.001 25.079 25.086 velocity_verlet 5 3.0 0.002 0.004 22.790 22.793 fft_wrap_pw1pw2 2059 12.4 0.040 0.049 16.339 16.755 fft_wrap_pw1pw2_150 1321 13.9 0.625 0.655 15.673 16.076 qs_vxc_create 119 10.1 0.002 0.002 13.112 13.117 xc_vxc_pw_create 119 11.1 0.148 0.203 13.110 13.116 fft3d_ps 2059 14.4 6.878 7.404 12.098 12.613 qs_rho_update_rho_low 119 7.3 0.000 0.001 10.268 10.269 calculate_rho_elec 119 8.3 0.050 0.062 10.268 10.268 xc_pw_derive 714 13.1 0.013 0.017 9.824 10.100 sum_up_and_integrate 119 10.1 0.002 0.002 9.316 9.356 integrate_v_rspace 119 11.1 0.004 0.004 9.264 9.312 qmmm_forces 6 3.8 0.002 0.002 7.241 7.241 qmmm_forces_with_gaussian 6 4.8 0.007 0.008 6.879 7.012 xc_pw_divergence 119 12.1 0.005 0.006 6.410 6.633 xc_rho_set_and_dset_create 119 12.1 0.356 0.432 6.344 6.494 qmmm_el_coupling 6 3.8 0.000 0.000 6.229 6.305 qmmm_elec_with_gaussian 6 4.8 0.003 0.003 6.227 6.303 density_rs2pw 119 9.3 0.006 0.007 5.804 6.100 potential_pw2rs 119 12.1 0.006 0.007 5.353 5.378 grid_collocate_task_list 119 9.3 4.304 4.494 4.304 4.494 mp_alltoall_z22v 2059 16.4 3.761 4.045 3.761 4.045 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.832 3.981 grid_integrate_task_list 119 12.1 3.732 3.829 3.732 3.829 transfer_pw2rs 500 12.8 0.006 0.007 3.716 3.748 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.409 3.429 qmmm_forces_gaussian_low_G 6 6.8 3.152 3.298 3.152 3.298 x_to_yz 1095 15.8 0.815 0.887 2.833 3.100 transfer_rs2pw 488 10.2 0.007 0.010 2.796 3.064 mp_waitany 4028 12.8 2.519 2.923 2.519 2.923 qmmm_elec_gaussian_low_G 6 6.8 2.817 2.833 2.817 2.833 pw_restrict_s3 18 5.8 1.332 1.376 2.489 2.636 yz_to_x 964 15.0 0.589 0.733 2.332 2.573 qs_scf_new_mos 113 7.2 0.000 0.000 2.523 2.531 qs_scf_loop_do_ot 113 8.2 0.000 0.001 2.522 2.531 transfer_pw2rs_150 125 13.9 0.860 0.916 2.434 2.477 ot_scf_mini 113 9.2 0.001 0.001 2.438 2.442 transfer_rs2pw_150 125 11.2 0.674 0.768 1.986 2.214 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.116 2.192 pw_prolongate_s3 18 6.8 1.137 1.166 2.116 2.192 qs_ks_ddapc 119 10.1 0.002 0.002 1.981 2.030 dbcsr_multiply_generic 2588 12.3 0.059 0.064 1.968 2.006 pw_scatter_p 1095 14.8 1.653 1.682 1.653 1.682 init_scf_loop 6 6.8 0.000 0.000 1.557 1.557 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.536 1.537 pw_gather_p 964 14.0 1.238 1.490 1.238 1.490 pw_integral_ab 2761 7.7 1.142 1.220 1.388 1.454 pw_poisson_solve 125 9.9 0.003 0.003 1.340 1.364 pw_derive 1089 13.4 1.297 1.356 1.297 1.356 pw_copy 2027 12.4 1.222 1.283 1.222 1.283 ot_mini 113 10.2 0.001 0.001 1.203 1.209 mp_sum_dm3 33 5.7 1.161 1.197 1.161 1.197 mp_waitall_1 177795 16.4 1.065 1.139 1.065 1.139 mp_sum_d 5826 12.2 0.806 1.128 0.806 1.128 ------------------------------------------------------------------------------- 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=22.86800000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=88.617, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=8.19, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=5.818, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=5.499, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.602, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.289, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", 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 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=30.518, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=2.817, 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=0.625, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.152, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.304, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.732, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=6.878, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.761, yerr=0.0 Summary: Performance test took 35 minutes. Status: OK Removing intermediate container e3f283802643 ---> dc68bcaea30d Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ce98de01c62b Removing intermediate container ce98de01c62b ---> 4248454bd6e6 Step 42/42 : ENTRYPOINT [] ---> Running in 379ad5836f58 Removing intermediate container 379ad5836f58 ---> e4010526924e [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built e4010526924e Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-openmp:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2024-03-06 09:55:43+00:00