StartDate: 2026-02-18 06:04:13+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 2064daf5fd3962f4cfa5dcce2bfa3d6108bed819 CommitTime: 2026-02-17 18:11:09 +0100 CommitAuthor: Mathieu Taillefumier CommitSubject: Add DBCSR cmake configuration check. Apply only to DBCSR > 2.9.1 #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=2064daf5fd3962f4cfa5dcce2bfa3d6108bed819 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 409.6MB Step 1/42 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 01d7766a2e4a: Pulling fs layer 01d7766a2e4a: Verifying Checksum 01d7766a2e4a: Download complete 01d7766a2e4a: Pull complete Digest: sha256:d1e2e92c075e5ca139d51a140fff46f84315c0fdce203eab2807c7e495eff4f9 Status: Downloaded newer image for ubuntu:24.04 ---> bbdabce66f1b Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Running in 4d1e5898d2f1 ---> Removed intermediate container 4d1e5898d2f1 ---> 6049e9649a31 Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> b25b88e90bc8 Step 4/42 : RUN ./install_requirements.sh ubuntu:24.04 ---> Running in 11df35575a18 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:amd64. (Reading database ... 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Preparing to unpack .../python3.12-minimal_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking python3.12-minimal (3.12.3-1ubuntu0.11) ... Setting up libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.11) ... Setting up libexpat1:amd64 (2.6.1-2ubuntu0.4) ... Setting up python3.12-minimal (3.12.3-1ubuntu0.11) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 4700 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3-minimal (3.12.3-0ubuntu2.1) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_10.1.0_all.deb ... Unpacking media-types (10.1.0) ... Selecting previously unselected package netbase. Preparing to unpack .../2-netbase_6.4_all.deb ... Unpacking netbase (6.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../3-tzdata_2025b-0ubuntu0.24.04.1_all.deb ... Unpacking tzdata (2025b-0ubuntu0.24.04.1) ... Selecting previously unselected package readline-common. Preparing to unpack .../4-readline-common_8.2-4build1_all.deb ... Unpacking readline-common (8.2-4build1) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../5-libreadline8t64_8.2-4build1_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.2-4build1) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../6-libsqlite3-0_3.45.1-1ubuntu2.5_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../7-libpython3.12-stdlib_3.12.3-1ubuntu0.11_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.11) ... 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Setting up media-types (10.1.0) ... Setting up libkeyutils1:amd64 (1.6.3-3build1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Setting up libmagic-mgc (1:5.45-3build1) ... Setting up unzip (6.0-28ubuntu4.1) ... Setting up libbrotli1:amd64 (1.1.0-2build2) ... Setting up libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Setting up libmagic1t64:amd64 (1:5.45-3build1) ... Setting up binutils-common:amd64 (2.42-4ubuntu2.8) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build1) ... Setting up libnghttp2-14:amd64 (1.59.0-1ubuntu0.2) ... Setting up less (590-2ubuntu2.1) ... Setting up linux-libc-dev:amd64 (6.8.0-100.100) ... Setting up libctf-nobfd0:amd64 (2.42-4ubuntu2.8) ... Setting up m4 (1.4.19-4build1) ... Setting up file (1:5.45-3build1) ... Setting up libgomp1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up bzip2 (1.0.8-5.1build0.1) ... Setting up libopts25:amd64 (1:5.18.16-5build1) ... Setting up xxd (2:9.1.0016-1ubuntu7.9) ... Setting up libsframe1:amd64 (2.42-4ubuntu2.8) ... Setting up ninja-build (1.11.1-2) ... Setting up libjansson4:amd64 (2.14-2build2) ... Setting up libkrb5support0:amd64 (1.20.1-6ubuntu2.6) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up tzdata (2025b-0ubuntu0.24.04.1) ... Current default time zone: 'Etc/UTC' Local time is now: Wed Feb 18 06:06:43 UTC 2026. Universal Time is now: Wed Feb 18 06:06:43 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... Setting up libpkgconf3:amd64 (1.8.1-2build1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... Setting up gcc-13-base:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up make (4.3-4.1build2) ... Setting up libmpfr6:amd64 (4.2.1-1build1.1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build7) ... Setting up xz-utils (5.6.1+really5.4.5-1ubuntu0.2) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) doesn't exist Setting up perl-modules-5.38 (5.38.2-3.2ubuntu0.2) ... Setting up libquadmath0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libmpc3:amd64 (1.3.1-1build1.1) ... Setting up libatomic1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up patch (2.7.6-7build3) ... Setting up pkgconf-bin (1.8.1-2build1) ... Setting up libk5crypto3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libgc1:amd64 (1:8.2.6-1build1) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up libgfortran5:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libubsan1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libicu74:amd64 (74.2-1ubuntu3.1) ... Setting up nano (7.2-2ubuntu0.1) ... 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 libhwasan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libcrypt-dev:amd64 (1:4.4.36-4build1) ... Setting up libasan8:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up git-man (1:2.43.0-1ubuntu7.3) ... Setting up netbase (6.4) ... Setting up libkrb5-3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2ubuntu0.2) ... Setting up libtsan2:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libbinutils:amd64 (2.42-4ubuntu2.8) ... Setting up libisl23:amd64 (0.26-3build1.1) ... Setting up libc-dev-bin (2.39-0ubuntu8.7) ... Setting up openssl (3.0.13-0ubuntu3.7) ... Setting up readline-common (8.2-4build1) ... Setting up libxml2:amd64 (2.9.14+dfsg-1.3ubuntu3.7) ... Setting up libcc1-0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libldap2:amd64 (2.6.10+dfsg-0ubuntu0.24.04.1) ... Setting up liblsan0:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libitm1:amd64 (14.2.0-4ubuntu2~24.04.1) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libctf0:amd64 (2.42-4ubuntu2.8) ... Setting up wget (1.21.4-1ubuntu4.1) ... Setting up libopts25-dev:amd64 (1:5.18.16-5build1) ... Setting up cpp-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up pkgconf:amd64 (1.8.1-2build1) ... Setting up ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up perl (5.38.2-3.2ubuntu0.2) ... Setting up libgprofng0:amd64 (2.42-4ubuntu2.8) ... Setting up libgssapi-krb5-2:amd64 (1.20.1-6ubuntu2.6) ... Setting up pkg-config:amd64 (1.8.1-2build1) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libssh-4:amd64 (0.10.6-2ubuntu0.2) ... Setting up autoconf (2.71-3) ... Setting up libreadline8t64:amd64 (8.2-4build1) ... Setting up libgcc-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.7) ... Setting up libgfortran-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up libstdc++-13-dev:amd64 (13.3.0-6ubuntu2~24.04.1) ... Setting up binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Setting up cpp-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up automake (1:1.16.5-1.3ubuntu1) ... 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 libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.11) ... Setting up cpp-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up guile-3.0-libs:amd64 (3.0.9-1build2) ... Setting up gcc-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up python3.12 (3.12.3-1ubuntu0.11) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.6) ... Setting up binutils (2.42-4ubuntu2.8) ... Setting up gfortran-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up autogen (1:5.18.16-5build1) ... Setting up liberror-perl (0.17029-2) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.11) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.4) ... Setting up gcc-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up git (1:2.43.0-1ubuntu7.3) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Setting up cpp (4:13.2.0-7ubuntu1) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up g++-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04.1) ... Setting up gcc-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up libtool (2.4.7-7build1) ... Setting up python3 (3.12.3-0ubuntu2.1) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.11) ... Setting up gfortran-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up python3-wheel (0.42.0-2) ... Setting up gcc (4:13.2.0-7ubuntu1) ... Setting up gfortran-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up python3.12-dev (3.12.3-1ubuntu0.11) ... Setting up g++-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.2) ... Setting up g++-13 (13.3.0-6ubuntu2~24.04.1) ... Setting up libtool-bin (2.4.7-7build1) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.2) ... Setting up gfortran (4:13.2.0-7ubuntu1) ... 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 Setting up python3-dev (3.12.3-0ubuntu2.1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.3) ... Setting up g++ (4:13.2.0-7ubuntu1) ... 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 Processing triggers for libc-bin (2.39-0ubuntu8.7) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container 11df35575a18 ---> 60a5a4e5cc1c Step 5/42 : RUN mkdir scripts ---> Running in 4ce3666d1676 ---> Removed intermediate container 4ce3666d1676 ---> f99c6b8be06d 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 ./tools/toolchain/scripts/generate_cmake_options.sh ./scripts/ ---> aad953d32d00 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 8fafa2e3fb32 Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run ---> Running in f9f3564444cc No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --install-all --mpi-mode=mpich --with-dbcsr --with-gcc=system --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 998) When using tblite, do not use standalone dft-d4. With --dry-run option, this script concludes with a report. The setup, toolchain env and conf files are written to ./install. System specifications: -j = 32 --target-cpu = native --gpu-ver = no --mpi-mode = mpich --math-mode = openblas --enable-tsan = __FALSE__ --enable-cuda = __FALSE__ --enable-hip = __FALSE__ --enable-opencl = __FALSE__ --enable-cray = __FALSE__ List of effective settings after resolving package conflicts: --with-gcc = __SYSTEM__ --with-intel = __DONTUSE__ --with-amd = __DONTUSE__ --with-cmake = __INSTALL__ --with-ninja = __INSTALL__ --with-mpich = __INSTALL__ --with-openmpi = __DONTUSE__ --with-intelmpi = __DONTUSE__ --with-mkl = __INSTALL__ --with-acml = __INSTALL__ --with-openblas = __INSTALL__ --with-fftw = __INSTALL__ --with-libint = __INSTALL__ --with-libxc = __INSTALL__ --with-libxsmm = __INSTALL__ --with-cosma = __INSTALL__ --with-scalapack = __INSTALL__ --with-elpa = __INSTALL__ --with-dbcsr = __INSTALL__ --with-cusolvermp = __INSTALL__ --with-plumed = __INSTALL__ --with-spfft = __INSTALL__ --with-spla = __INSTALL__ --with-gsl = __INSTALL__ --with-spglib = __INSTALL__ --with-hdf5 = __INSTALL__ --with-libvdwxc = __INSTALL__ --with-sirius = __INSTALL__ --with-libvori = __INSTALL__ --with-libtorch = __INSTALL__ --with-deepmd = __INSTALL__ --with-ace = __INSTALL__ --with-dftd4 = __DONTUSE__ --with-tblite = __INSTALL__ --with-pugixml = __INSTALL__ --with-libsmeagol = __INSTALL__ --with-trexio = __INSTALL__ --with-greenx = __INSTALL__ --with-gmp = __INSTALL__ --with-mcl = __INSTALL__ sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory sed: can't read //CMakeLists.txt: No such file or directory Suggested cmake command if toolchain is built with your options: cmake .. -DCMAKE_INSTALL_PREFIX=../install -DCP2K_DATA_DIR=//data -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF ---> Removed intermediate container f9f3564444cc ---> d0e93c82a212 Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> b1be46d8614d Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in c4ab2758a07e ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.31.tar.gz -O OpenBLAS-0.3.31.tar.gz OpenBLAS-0.3.31.tar.gz: OK Checksum of OpenBLAS-0.3.31.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 4.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz ninja-v1.13.1.tar.gz: OK Checksum of ninja-v1.13.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.13.1 Step ninja took 7.00 seconds. ---> Removed intermediate container c4ab2758a07e ---> 92dd53aea583 Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> e1e80fd59620 Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in fd342c288803 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.3.2.tar.gz -O mpich-4.3.2.tar.gz mpich-4.3.2.tar.gz: OK Checksum of mpich-4.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.3.2 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/bin Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/lib Found directory /opt/cp2k-toolchain/install/mpich-4.3.2/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.3.2/bin/mpifort Step mpich took 230.00 seconds. ---> Removed intermediate container fd342c288803 ---> f4316c6e944b Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 121a193e1b5c Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in d0e567399d15 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.31.tar.gz -O OpenBLAS-0.3.31.tar.gz OpenBLAS-0.3.31.tar.gz: OK Checksum of OpenBLAS-0.3.31.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.31 Installing OpenBLAS library for target ZEN Step openblas took 110.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 24.00 seconds. ---> Removed intermediate container d0e567399d15 ---> c224f2b0e751 Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> acf1229c313e Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 3c0c2047af29 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O 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 51.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O 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 287.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 349.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 5.00 seconds. ---> Removed intermediate container 3c0c2047af29 ---> 43ff50319d2a Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 89f70c763829 Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 32e612af105c ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 11.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.2.tar.gz -O scalapack-2.2.2.tar.gz scalapack-2.2.2.tar.gz: OK Checksum of scalapack-2.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.2 Step scalapack took 13.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.7.0.tar.gz -O COSMA-v2.7.0.tar.gz COSMA-v2.7.0.tar.gz: OK Checksum of COSMA-v2.7.0.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O 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-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.7.0 Step cosma took 20.00 seconds. ---> Removed intermediate container 32e612af105c ---> 926b5411b401 Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 547e991a6a6d Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in e04267ca5752 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2025.06.002.tar.gz -O elpa-2025.06.002.tar.gz elpa-2025.06.002.tar.gz: OK Checksum of elpa-2025.06.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu Step elpa took 213.00 seconds. ---> Removed intermediate container e04267ca5752 ---> b535e9d7aa45 Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> b80f64844f05 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 6779dee95aa3 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 47.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.10.0.tgz -O plumed-src-2.10.0.tgz plumed-src-2.10.0.tgz: OK Checksum of plumed-src-2.10.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.10.0 Step plumed took 75.00 seconds. ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-2.7.1 Step libtorch took 12.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.1.0.tar.gz -O deepmd-kit-3.1.0.tar.gz deepmd-kit-3.1.0.tar.gz: OK Checksum of deepmd-kit-3.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.1.0 Step deepmd took 127.00 seconds. ==================== Installing Ace ======================= wget --quiet https://www.cp2k.org/static/downloads/ace-2023.11.25.fix2.tar.gz -O ace-2023.11.25.fix2.tar.gz ace-2023.11.25.fix2.tar.gz: OK Checksum of ace-2023.11.25.fix2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2 Step ace took 20.00 seconds. ---> Removed intermediate container 6779dee95aa3 ---> 0f44c96dacb9 Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> f823b240b0e6 Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in b4389c591be4 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.6.tar.gz -O hdf5-1.14.6.tar.gz hdf5-1.14.6.tar.gz: OK Checksum of hdf5-1.14.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.6 Step hdf5 took 56.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O 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 21.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. ==================== Installing libsmeagol ==================== wget --quiet https://www.cp2k.org/static/downloads/libsmeagol-1.2.tar.gz -O libsmeagol-1.2.tar.gz libsmeagol-1.2.tar.gz: OK Checksum of libsmeagol-1.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libsmeagol-1.2 Step libsmeagol took 20.00 seconds. ---> Removed intermediate container b4389c591be4 ---> 2a60943d1617 Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 1eddef4e24fb Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 6c90a2780ab3 ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 7.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 5.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.1.tar.gz -O SIRIUS-7.7.1.tar.gz SIRIUS-7.7.1.tar.gz: OK Checksum of SIRIUS-7.7.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.1 Step sirius took 178.00 seconds. Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.6.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.6.0.tar.gz -O trexio-2.6.0.tar.gz trexio-2.6.0.tar.gz: OK Checksum of trexio-2.6.0.tar.gz Ok Step trexio took 27.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.5.0.tar.xz -O tblite-0.5.0.tar.xz tblite-0.5.0.tar.xz: OK Checksum of tblite-0.5.0.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.5.0 Step tblite took 28.00 seconds. ==================== Installing MCL ==================== wget --quiet https://www.cp2k.org/static/downloads/mcl-3.0.0.tar.gz -O mcl-3.0.0.tar.gz mcl-3.0.0.tar.gz: OK Checksum of mcl-3.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mcl-3.0.0 Step MCL took 9.00 seconds. ---> Removed intermediate container 6c90a2780ab3 ---> 75f539b8f189 Step 27/42 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 21cc1925516e Step 28/42 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 2ab698e7ad29 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.0.tar.gz -O dbcsr-2.9.0.tar.gz dbcsr-2.9.0.tar.gz: OK Checksum of dbcsr-2.9.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.0 Step DBCSR took 43.00 seconds. ---> Removed intermediate container 2ab698e7ad29 ---> 5afd7ca8b667 Step 29/42 : WORKDIR /opt/cp2k ---> Running in 71db895d7e3d ---> Removed intermediate container 71db895d7e3d ---> a553f34b7c69 Step 30/42 : COPY ./src ./src ---> 50c2890e96f9 Step 31/42 : COPY ./data ./data ---> c31f6071eb92 Step 32/42 : COPY ./tools/build_utils ./tools/build_utils ---> 585f91a65af3 Step 33/42 : COPY ./cmake ./cmake ---> 68dc99453619 Step 34/42 : COPY ./CMakeLists.txt . ---> 978290064647 Step 35/42 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> 25cdd7c2de8e Step 36/42 : RUN ./build_cp2k.sh toolchain psmp ---> Running in 6fdf051dbc6c ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.31 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "4.1") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found MPI: TRUE (found version "4.1") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k-toolchain/install/libsmeagol-1.2/lib/libsmeagol.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k-toolchain/install/plumed-2.10.0/include -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Checking for modules 'mclf;mcl' -- Package 'mclf', required by 'virtual:world', not found -- Package 'mcl', required by 'virtual:world', not found -- Found MiMiC: True -- Checking for module 'trexio' -- Found trexio, version 2.6.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so;-lm;-ldl -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-4.3.2/include - libraries: /opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-4.3.2/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - PLUMED - include directories: /opt/cp2k-toolchain/install/plumed-2.10.0/include - libraries: /opt/cp2k-toolchain/install/plumed-2.10.0/lib/libplumed.so - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1/include;/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla - libraries: $;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - MiMiC - include directories: /opt/cp2k-toolchain/install/mcl-3.0.0/include/MiMiC/ - libraries: /opt/cp2k-toolchain/install/mcl-3.0.0/lib/MiMiC/libmclf.so;/opt/cp2k-toolchain/install/mcl-3.0.0/lib/MiMiC/libmcl.so - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - LibSMEAGOL - include directories: /opt/cp2k-toolchain/install/libsmeagol-1.2/include - libraries: /opt/cp2k-toolchain/install/libsmeagol-1.2/lib/libsmeagol.a - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/GNU-13.3.0 - tblite libraries : - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.7.0/include - libraries: MPI::MPI_CXX;costa::costa;$;$;cosma::BLAS::blas;cosma::scalapack::scalapack - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/include/elpa_openmp-2025.06.002 - libraries: /opt/cp2k-toolchain/install/elpa-2025.06.002/cpu/lib/libelpa_openmp.so;/opt/cp2k-toolchain/install/scalapack-2.2.2/lib/libscalapack.a;:libopenblas.a - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: /opt/cp2k-toolchain/install/trexio-2.6.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.6/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - SIRIUS - openPMD - GPU acceleration is disabled - DLA-Future After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/build/bin psmp -- Configuring done (6.6s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 6fdf051dbc6c ---> 2420463d3cb0 Step 37/42 : COPY ./benchmarks ./benchmarks ---> 547898d0a411 Step 38/42 : COPY ./tools/regtesting ./tools/regtesting ---> b3cf95c31bdc Step 39/42 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 87aa30ebf3fd Step 40/42 : RUN ./test_performance.sh "toolchain" 2>&1 | tee report.log ---> Running in 071e38be3240 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma ace deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite libvori libbqb libtorch mimic hdf5 trexio libsmeagol greenx ========== Checking Benchmark Inputs ========= Found 77 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_32omp", title="Total Timings with 32 OpenMP Threads", ylabel="time [s]" Plot: name="total_timings_32mpi", title="Total Timings with 32 MPI Ranks", ylabel="time [s]" Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.031 88.934 88.934 qs_mol_dyn_low 1 2.0 0.003 0.003 88.358 88.358 qs_forces 11 3.9 0.002 0.002 88.318 88.318 qs_energies 11 4.9 0.001 0.001 82.519 82.519 scf_env_do_scf 11 5.9 0.001 0.001 71.036 71.036 velocity_verlet 10 3.0 0.002 0.002 57.393 57.393 scf_env_do_scf_inner_loop 108 6.5 0.013 0.013 57.049 57.049 dbcsr_multiply_generic 2286 12.5 0.175 0.175 25.006 25.006 qs_scf_new_mos 108 7.5 0.001 0.001 23.170 23.170 qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.170 23.170 ot_scf_mini 108 9.5 0.002 0.002 21.667 21.667 rebuild_ks_matrix 119 8.3 0.001 0.001 20.579 20.579 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 20.578 20.578 qs_ks_update_qs_env 119 7.6 0.001 0.001 19.192 19.192 qs_rho_update_rho_low 119 7.7 0.001 0.001 18.548 18.548 calculate_rho_elec 119 8.7 0.962 0.962 18.548 18.548 make_m2s 4572 13.5 0.047 0.047 15.839 15.839 ot_mini 108 10.5 0.001 0.001 14.467 14.467 grid_collocate_task_list 119 9.7 14.245 14.245 14.245 14.245 init_scf_loop 11 6.9 0.000 0.000 13.847 13.847 sum_up_and_integrate 119 10.3 0.001 0.001 12.453 12.453 integrate_v_rspace 119 11.3 0.096 0.096 12.406 12.406 prepare_preconditioner 11 7.9 0.000 0.000 10.996 10.996 make_preconditioner 11 8.9 0.000 0.000 10.996 10.996 make_images 4572 14.5 2.080 2.080 10.781 10.781 grid_integrate_task_list 119 12.3 10.152 10.152 10.152 10.152 make_full_inverse_cholesky 11 9.9 0.026 0.026 9.542 9.542 qs_ot_get_derivative 108 11.5 0.001 0.001 7.487 7.487 ot_diis_step 108 11.5 0.004 0.004 6.967 6.967 hybrid_alltoall_any 4725 16.4 6.517 6.517 6.918 6.918 make_images_data 4572 15.5 0.034 0.034 6.629 6.629 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.543 6.543 apply_single 119 13.6 0.000 0.000 6.543 6.543 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.298 6.298 fft_wrap_pw1pw2 1201 11.6 0.011 0.011 6.034 6.034 dbcsr_make_dense_low 5837 15.5 0.031 0.031 5.563 5.563 make_dense_data 5837 16.5 4.745 4.745 5.518 5.518 multiply_cannon 2286 13.5 0.230 0.230 5.069 5.069 fft_wrap_pw1pw2_140 487 12.2 0.831 0.831 5.061 5.061 dbcsr_make_images_dense 3978 14.8 0.016 0.016 4.689 4.689 multiply_cannon_loop 2286 14.5 0.061 0.061 4.617 4.617 multiply_cannon_multrec 2286 15.5 4.481 4.481 4.555 4.555 init_scf_run 11 5.9 0.000 0.000 4.519 4.519 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.517 4.517 dbcsr_complete_redistribute 329 12.2 2.063 2.063 4.420 4.420 wfi_extrapolate 11 7.9 0.001 0.001 4.011 4.011 copy_dbcsr_to_fm 153 11.3 0.003 0.003 3.909 3.909 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.391 3.391 dbcsr_copy 2102 12.0 0.230 0.230 3.377 3.377 density_rs2pw 119 9.7 0.004 0.004 3.341 3.341 dbcsr_copy_into_existing 22 7.9 3.134 3.134 3.135 3.135 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.067 3.067 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.034 3.034 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 2.971 2.971 qs_create_task_list 11 7.9 0.000 0.000 2.967 2.967 generate_qs_task_list 11 8.9 1.874 1.874 2.967 2.967 cp_fm_cholesky_invert 11 10.9 2.808 2.808 2.808 2.808 qs_ot_get_p 119 10.4 0.001 0.001 2.768 2.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.762 2.762 fft3d_s 1202 13.6 2.583 2.583 2.588 2.588 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.526 2.526 dbcsr_data_release 278921 16.0 2.503 2.503 2.503 2.503 dbcsr_finalize 5048 13.8 0.207 0.207 2.338 2.338 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.195 2.195 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.181 2.181 potential_pw2rs 119 12.3 0.047 0.047 2.158 2.158 cp_fm_cholesky_decompose 22 10.9 2.110 2.110 2.110 2.110 dbcsr_dot 1205 11.9 2.082 2.082 2.092 2.092 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.924 1.924 pw_poisson_solve 119 10.3 0.002 0.002 1.902 1.902 dbcsr_merge_all 4530 15.0 0.622 0.622 1.815 1.815 calculate_dm_sparse 119 9.5 0.001 0.001 1.780 1.780 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-64_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.013 48.957 48.958 qs_mol_dyn_low 1 2.0 0.003 0.003 48.815 48.819 qs_forces 11 3.9 0.002 0.002 48.763 48.764 qs_energies 11 4.9 0.001 0.001 45.627 45.629 scf_env_do_scf 11 5.9 0.001 0.002 41.679 41.680 scf_env_do_scf_inner_loop 108 6.5 0.003 0.020 38.186 38.187 velocity_verlet 10 3.0 0.001 0.003 28.067 28.068 rebuild_ks_matrix 119 8.3 0.000 0.001 17.175 17.212 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.018 17.175 17.212 qs_ks_update_qs_env 119 7.6 0.001 0.001 15.279 15.316 dbcsr_multiply_generic 2286 12.5 0.078 0.080 15.181 15.256 qs_scf_new_mos 108 7.5 0.001 0.001 12.967 13.008 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.967 13.007 qs_rho_update_rho_low 119 7.7 0.001 0.001 12.889 12.898 calculate_rho_elec 119 8.7 0.030 0.032 12.889 12.898 sum_up_and_integrate 119 10.3 0.002 0.002 12.368 12.387 integrate_v_rspace 119 11.3 0.005 0.012 12.344 12.366 ot_scf_mini 108 9.5 0.002 0.002 12.278 12.317 multiply_cannon 2286 13.5 0.145 0.153 10.861 11.285 multiply_cannon_loop 2286 14.5 0.098 0.111 10.249 10.445 mp_waitall_1 158411 16.6 8.564 8.891 8.564 8.891 grid_collocate_task_list 119 9.7 8.221 8.523 8.221 8.523 grid_integrate_task_list 119 12.3 7.894 8.139 7.894 8.139 ot_mini 108 10.5 0.001 0.001 6.854 6.894 multiply_cannon_metrocomm3 18288 15.5 0.042 0.047 6.397 6.688 density_rs2pw 119 9.7 0.005 0.006 4.164 4.386 qs_ot_get_derivative 108 11.5 0.001 0.001 3.708 3.748 potential_pw2rs 119 12.3 0.006 0.007 3.623 3.640 multiply_cannon_multrec 18288 15.5 3.449 3.601 3.460 3.612 init_scf_loop 11 6.9 0.000 0.000 3.476 3.476 fft_wrap_pw1pw2 1201 11.6 0.018 0.021 3.213 3.271 ot_diis_step 108 11.5 0.004 0.004 3.122 3.125 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.065 3.107 apply_single 119 13.6 0.000 0.001 3.065 3.107 transfer_rs2pw 487 10.6 0.007 0.008 2.681 2.921 make_m2s 4572 13.5 0.043 0.047 2.804 2.869 init_scf_run 11 5.9 0.000 0.000 2.808 2.811 scf_env_initial_rho_setup 11 6.9 0.000 0.004 2.808 2.810 transfer_pw2rs 487 13.2 0.006 0.008 2.732 2.741 fft_wrap_pw1pw2_140 487 12.2 0.131 0.151 2.611 2.733 wfi_extrapolate 11 7.9 0.001 0.001 2.563 2.565 fft3d_ps 1201 13.6 1.009 1.183 2.451 2.547 make_images 4572 14.5 0.108 0.117 2.466 2.536 mp_waitany 9880 13.7 2.134 2.364 2.134 2.364 qs_ot_get_p 119 10.4 0.001 0.001 2.303 2.327 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.059 2.065 transfer_rs2pw_140 130 11.5 0.193 0.234 1.530 1.767 prepare_preconditioner 11 7.9 0.000 0.000 1.471 1.485 make_preconditioner 11 8.9 0.000 0.000 1.471 1.485 make_images_data 4572 15.5 0.036 0.043 1.345 1.479 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.444 1.465 transfer_pw2rs_140 130 13.9 0.363 0.443 1.436 1.460 mp_alltoall_d11v 2130 13.8 1.184 1.450 1.184 1.450 mp_alltoall_z22v 1201 15.6 1.217 1.416 1.217 1.416 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.355 1.374 qs_ot_p2m_diag 50 11.0 0.006 0.006 1.323 1.324 hybrid_alltoall_any 4725 16.4 0.069 0.207 1.156 1.251 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.227 1.228 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.058 1.060 rs_gather_matrices 119 12.3 0.076 0.088 0.783 1.059 cp_fm_diag_elpa_base 50 14.0 1.050 1.053 1.053 1.055 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.051 1.055 mp_sum_l 10898 13.6 0.957 1.048 0.957 1.048 transfer_pw2rs_50 119 14.3 0.314 0.365 0.997 1.043 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 0.960 0.980 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64", label="H2O-64", y=88.934, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64", label="H2O-64", y=48.957, yerr=0.0 Plot: name="H2O-64_timings_32omp", title="Timings of H2O-64 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32omp", name="rest", label="rest", y=48.794, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=14.245, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.152, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=6.517, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.745, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.481, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=18.626, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.221, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.894, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.069, 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=3.449, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=8.564, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.134, 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 0.035 0.035 112.707 112.707 qs_mol_dyn_low 1 2.0 0.003 0.003 112.100 112.100 qs_forces 11 3.9 0.002 0.002 112.059 112.059 qs_energies 11 4.9 0.001 0.001 104.649 104.649 scf_env_do_scf 11 5.9 0.001 0.001 91.033 91.033 scf_env_do_scf_inner_loop 96 6.5 0.011 0.011 73.936 73.936 velocity_verlet 10 3.0 0.002 0.002 72.293 72.293 rebuild_ks_matrix 107 8.3 0.001 0.001 32.513 32.513 qs_ks_build_kohn_sham_matrix 107 9.3 0.013 0.013 32.513 32.513 qs_rho_update_rho_low 107 7.7 0.000 0.000 30.122 30.122 calculate_rho_elec 107 8.7 0.881 0.881 30.122 30.122 qs_ks_update_qs_env 107 7.6 0.001 0.001 29.434 29.434 grid_collocate_task_list 107 9.7 25.995 25.995 25.995 25.995 dbcsr_multiply_generic 1966 12.4 0.148 0.148 24.689 24.689 sum_up_and_integrate 107 10.3 0.001 0.001 24.035 24.035 integrate_v_rspace 107 11.3 0.106 0.106 23.996 23.996 grid_integrate_task_list 107 12.3 21.862 21.862 21.862 21.862 qs_scf_new_mos 96 7.5 0.001 0.001 21.041 21.041 qs_scf_loop_do_ot 96 8.5 0.001 0.001 21.040 21.040 ot_scf_mini 96 9.5 0.002 0.002 19.679 19.679 init_scf_loop 11 6.9 0.000 0.000 16.915 16.915 make_m2s 3932 13.4 0.042 0.042 16.252 16.252 ot_mini 96 10.5 0.001 0.001 12.529 12.529 prepare_preconditioner 11 7.9 0.000 0.000 12.431 12.431 make_preconditioner 11 8.9 0.000 0.000 12.431 12.431 make_images 3932 14.4 1.832 1.832 11.860 11.860 make_full_inverse_cholesky 11 9.9 0.038 0.038 10.878 10.878 hybrid_alltoall_any 4079 16.3 8.097 8.097 8.505 8.505 make_images_data 3932 15.4 0.030 0.030 8.197 8.197 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.795 6.795 ot_diis_step 96 11.5 0.003 0.003 6.583 6.583 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.468 6.468 apply_single 107 13.6 0.000 0.000 6.468 6.468 init_scf_run 11 5.9 0.000 0.000 6.087 6.087 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.085 6.085 qs_ot_get_derivative 96 11.5 0.001 0.001 5.934 5.934 fft_wrap_pw1pw2 1081 11.6 0.009 0.009 5.879 5.879 wfi_extrapolate 11 7.9 0.001 0.001 5.451 5.451 fft_wrap_pw1pw2_140 439 12.2 0.920 0.920 5.023 5.023 multiply_cannon 1966 13.4 0.278 0.278 4.772 4.772 dbcsr_make_dense_low 4961 15.5 0.026 0.026 4.635 4.635 make_dense_data 4961 16.5 4.069 4.069 4.596 4.596 dbcsr_complete_redistribute 317 12.2 2.042 2.042 4.480 4.480 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.318 4.318 multiply_cannon_loop 1966 14.4 0.048 0.048 4.258 4.258 multiply_cannon_multrec 1966 15.4 4.155 4.155 4.209 4.209 cp_fm_cholesky_invert 11 10.9 4.043 4.043 4.043 4.043 copy_dbcsr_to_fm 147 11.2 0.003 0.003 4.033 4.033 dbcsr_make_images_dense 3386 14.7 0.015 0.015 3.988 3.988 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.979 3.979 qs_create_task_list 11 7.9 0.000 0.000 3.550 3.550 generate_qs_task_list 11 8.9 2.462 2.462 3.550 3.550 dbcsr_copy 1855 11.9 0.199 0.199 3.374 3.374 density_rs2pw 107 9.7 0.004 0.004 3.245 3.245 dbcsr_copy_into_existing 22 7.9 3.162 3.162 3.162 3.162 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.125 3.125 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.090 3.090 dbcsr_data_release 237968 15.9 2.602 2.602 2.602 2.602 fft3d_s 1082 13.6 2.457 2.457 2.462 2.462 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.443 2.443 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.411 2.411 qs_ot_get_p 107 10.4 0.001 0.001 2.393 2.393 copy_fm_to_dbcsr 170 11.1 0.001 0.001 2.267 2.267 ------------------------------------------------------------------------------- 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 0.009 0.013 71.113 71.115 qs_mol_dyn_low 1 2.0 0.003 0.003 70.975 70.979 qs_forces 11 3.9 0.002 0.002 70.937 70.939 qs_energies 11 4.9 0.001 0.001 66.489 66.517 scf_env_do_scf 11 5.9 0.000 0.001 61.529 61.532 scf_env_do_scf_inner_loop 96 6.5 0.003 0.020 56.762 56.763 velocity_verlet 10 3.0 0.001 0.003 43.369 43.371 rebuild_ks_matrix 107 8.3 0.000 0.000 29.268 29.337 qs_ks_build_kohn_sham_matrix 107 9.3 0.015 0.018 29.267 29.336 qs_ks_update_qs_env 107 7.6 0.001 0.001 25.890 25.957 qs_rho_update_rho_low 107 7.7 0.001 0.001 25.034 25.040 calculate_rho_elec 107 8.7 0.027 0.029 25.034 25.039 sum_up_and_integrate 107 10.3 0.002 0.002 24.883 24.905 integrate_v_rspace 107 11.3 0.004 0.004 24.861 24.886 grid_collocate_task_list 107 9.7 20.416 20.877 20.416 20.877 grid_integrate_task_list 107 12.3 20.313 20.560 20.313 20.560 dbcsr_multiply_generic 1966 12.4 0.069 0.073 14.138 14.230 qs_scf_new_mos 96 7.5 0.001 0.001 11.286 11.322 qs_scf_loop_do_ot 96 8.5 0.001 0.001 11.285 11.322 ot_scf_mini 96 9.5 0.002 0.002 10.618 10.652 multiply_cannon 1966 13.4 0.128 0.144 9.910 10.318 multiply_cannon_loop 1966 14.4 0.088 0.099 9.276 9.513 mp_waitall_1 136719 16.5 7.943 8.332 7.943 8.332 multiply_cannon_metrocomm3 15728 15.4 0.037 0.043 5.876 6.245 ot_mini 96 10.5 0.001 0.001 6.193 6.228 density_rs2pw 107 9.7 0.005 0.006 4.211 4.748 init_scf_loop 11 6.9 0.000 0.000 4.716 4.716 init_scf_run 11 5.9 0.000 0.000 3.837 3.839 scf_env_initial_rho_setup 11 6.9 0.000 0.004 3.837 3.837 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.548 3.557 wfi_extrapolate 11 7.9 0.001 0.001 3.466 3.466 qs_ot_get_derivative 96 11.5 0.001 0.001 3.405 3.436 potential_pw2rs 107 12.3 0.006 0.006 3.402 3.423 transfer_rs2pw 439 10.6 0.006 0.007 2.846 3.387 multiply_cannon_multrec 15728 15.4 3.020 3.252 3.029 3.263 fft_wrap_pw1pw2 1081 11.6 0.016 0.018 2.919 2.974 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.745 2.796 apply_single 107 13.6 0.000 0.000 2.745 2.795 mp_waitany 8968 13.7 2.244 2.779 2.244 2.779 ot_diis_step 96 11.5 0.003 0.003 2.766 2.768 make_m2s 3932 13.4 0.038 0.045 2.635 2.721 transfer_pw2rs 439 13.2 0.006 0.009 2.616 2.623 fft_wrap_pw1pw2_140 439 12.2 0.119 0.136 2.375 2.459 make_images 3932 14.4 0.094 0.097 2.340 2.429 fft3d_ps 1081 13.6 0.925 1.048 2.234 2.336 transfer_rs2pw_140 118 11.5 0.170 0.202 1.637 2.181 mp_alltoall_d11v 1998 13.7 1.426 2.041 1.426 2.041 rs_gather_matrices 107 12.3 0.070 0.080 1.101 1.699 qs_ot_get_p 107 10.4 0.001 0.001 1.457 1.521 prepare_preconditioner 11 7.9 0.000 0.000 1.423 1.445 make_preconditioner 11 8.9 0.000 0.000 1.423 1.445 transfer_pw2rs_140 118 13.9 0.352 0.442 1.392 1.432 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-64_nonortho", label="H2O-64_nonortho", y=112.707, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-64_nonortho", label="H2O-64_nonortho", y=71.113, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32omp", title="Timings of H2O-64_nonortho with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="rest", label="rest", y=48.528999999999996, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=25.995, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.862, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.097, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.155, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.069, 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=17.177, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=20.416, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=20.313, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.02, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.244, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.943, 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 0.247 0.247 95.065 95.065 qs_energies 1 2.0 0.000 0.000 94.192 94.192 scf_env_do_scf 1 3.0 0.000 0.000 92.925 92.925 qs_ks_update_qs_env 8 5.0 0.000 0.000 87.562 87.562 rebuild_ks_matrix 7 6.0 0.000 0.000 87.482 87.482 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 87.482 87.482 hfx_ks_matrix 7 8.0 0.000 0.000 78.169 78.169 integrate_four_center 7 9.0 0.744 0.744 78.125 78.125 integrate_four_center_main 7 10.0 0.569 0.569 71.407 71.407 integrate_four_center_bin 445 11.0 70.838 70.838 70.838 70.838 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 48.425 48.425 init_scf_loop 1 4.0 0.000 0.000 44.484 44.484 integrate_four_center_load 7 10.0 0.000 0.000 5.756 5.756 hfx_load_balance 1 11.0 0.001 0.001 5.755 5.755 qs_vxc_create 14 8.0 0.000 0.000 3.650 3.650 xc_vxc_pw_create 14 9.0 0.133 0.133 3.650 3.650 hfx_load_balance_count 1 12.0 2.870 2.870 2.870 2.870 hfx_load_balance_bin 1 12.0 2.868 2.868 2.868 2.868 fft_wrap_pw1pw2 237 10.7 0.003 0.003 2.763 2.763 fft_wrap_pw1pw2_140 150 12.1 0.893 0.893 2.648 2.648 calculate_rho_elec 15 7.4 0.119 0.119 2.570 2.570 xc_rho_set_and_dset_create 14 10.0 0.123 0.123 2.341 2.341 prepare_preconditioner 1 5.0 0.000 0.000 2.247 2.247 make_preconditioner 1 6.0 0.000 0.000 2.247 2.247 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 2.080 2.080 dbcsr_multiply_generic 165 10.0 0.014 0.014 2.052 2.052 ------------------------------------------------------------------------------- From /workspace/artifacts/H2O-hyb_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.209 0.218 86.473 86.475 qs_energies 1 2.0 0.000 0.000 86.074 86.076 scf_env_do_scf 1 3.0 0.000 0.000 85.728 85.730 qs_ks_update_qs_env 8 5.0 0.000 0.000 83.575 83.578 rebuild_ks_matrix 7 6.0 0.000 0.000 83.566 83.568 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.002 83.566 83.568 hfx_ks_matrix 7 8.0 0.000 0.000 77.966 77.970 integrate_four_center 7 9.0 0.051 0.252 77.957 77.962 integrate_four_center_main 7 10.0 0.003 0.004 69.446 71.404 integrate_four_center_bin 448 11.0 69.443 71.401 69.443 71.401 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 45.141 45.143 init_scf_loop 1 4.0 0.000 0.000 40.585 40.586 integrate_four_center_load 7 10.0 0.000 0.000 5.493 5.494 hfx_load_balance 1 11.0 0.001 0.001 5.493 5.494 mp_sync 56 11.2 2.422 3.575 2.422 3.575 hfx_load_balance_count 1 12.0 2.683 2.765 2.683 2.765 hfx_load_balance_bin 1 12.0 2.680 2.724 2.680 2.724 qs_vxc_create 14 8.0 0.000 0.000 2.017 2.017 xc_vxc_pw_create 14 9.0 0.007 0.008 2.017 2.017 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="H2O-hyb", label="H2O-hyb", y=95.065, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="H2O-hyb", label="H2O-hyb", y=86.473, yerr=0.0 Plot: name="H2O-hyb_timings_32omp", title="Timings of H2O-hyb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32omp", name="rest", label="rest", y=16.605000000000004, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=70.838, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.87, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.868, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.893, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center", label="integrate_four_center", y=0.744, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.247, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=8.985, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=69.443, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.683, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.68, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center", label="integrate_four_center", y=0.051, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.209, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=2.422, 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 0.014 0.014 73.847 73.847 qs_energies 1 2.0 0.000 0.000 73.486 73.486 mp2_main 1 3.0 0.000 0.000 70.778 70.778 mp2_gpw_main 1 4.0 0.000 0.000 70.672 70.672 rpa_ri_compute_en 1 5.0 0.000 0.000 67.570 67.570 rpa_num_int 1 6.0 0.001 0.001 67.561 67.561 compute_mat_P_omega 1 7.0 0.003 0.003 57.945 57.945 compute_mat_P_omega_contract 10 8.0 8.282 8.282 57.712 57.712 dbt_total 2336 9.6 0.014 0.014 46.088 46.088 dbt_contract 787 11.0 0.054 0.054 39.280 39.280 dbt_tas_total 1149 12.2 0.248 0.248 37.834 37.834 dbt_tas_multiply 807 12.1 0.002 0.002 36.533 36.533 dbt_tas_dbm 807 14.1 0.004 0.004 29.910 29.910 dbm_multiply 807 16.1 29.899 29.899 29.899 29.899 dbt_tas_mm_1N 524 15.1 0.002 0.002 21.916 21.916 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 20.150 20.150 compute_mat_P_omega_calc_M_occ 250 9.0 8.283 8.283 16.608 16.608 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.501 7.501 dbt_tas_mm_2 251 15.0 0.002 0.002 6.532 6.532 compute_QP_energies 1 7.0 0.000 0.000 5.578 5.578 compute_self_energy_cubic_gw 1 8.0 0.150 0.150 5.578 5.578 dbt_copy 1103 10.7 0.101 0.101 5.487 5.487 contract_cubic_gw 21 9.0 0.000 0.000 4.189 4.189 dbm_reserve_blocks 3628 15.3 3.932 3.932 3.932 3.932 dbt_tas_reserve_blocks_index 3261 14.3 0.102 0.102 3.869 3.869 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 3.091 3.091 dbt_reserve_blocks_index 2280 13.1 0.059 0.059 3.046 3.046 dbt_reserve_blocks_index_array 2222 12.2 0.009 0.009 2.985 2.985 scf_env_do_scf 1 3.0 0.000 0.000 2.609 2.609 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.609 2.609 dbt_crop 1042 12.0 1.392 1.392 2.595 2.595 dbt_tas_reshape 367 15.0 0.025 0.025 2.374 2.374 dbt_tas_copy 574 11.4 1.239 1.239 1.966 1.966 convert_to_new_pgrid 2421 14.1 0.110 0.110 1.803 1.803 dbt_reshape 278 11.9 1.039 1.039 1.748 1.748 reshape_mm_small 367 14.1 0.038 0.038 1.742 1.742 dbm_copy 1614 15.1 1.693 1.693 1.693 1.693 dbt_tas_replicate 367 14.1 1.250 1.250 1.482 1.482 ------------------------------------------------------------------------------- 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 0.006 0.013 34.181 34.182 qs_energies 1 2.0 0.000 0.000 34.048 34.050 mp2_main 1 3.0 0.000 0.000 33.120 33.122 mp2_gpw_main 1 4.0 0.000 0.000 33.082 33.083 rpa_ri_compute_en 1 5.0 0.000 0.000 31.953 31.954 rpa_num_int 1 6.0 0.000 0.001 31.952 31.953 dbt_total 2336 9.6 0.016 0.017 28.291 28.299 compute_mat_P_omega 1 7.0 0.001 0.007 26.681 26.697 compute_mat_P_omega_contract 10 8.0 0.406 0.428 26.534 26.540 dbt_contract 787 11.0 0.037 0.039 20.958 20.963 dbt_tas_total 1149 12.2 0.086 0.095 18.578 18.585 dbt_tas_multiply 807 12.1 0.002 0.003 18.532 18.538 dbt_tas_dbm 807 14.1 0.003 0.003 12.919 12.925 dbm_multiply 807 16.1 9.851 10.562 9.851 10.562 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.455 8.460 compute_mat_P_omega_calc_M_occ 250 9.0 0.390 0.410 7.646 7.648 mp_sync 8688 11.6 5.899 7.112 5.899 7.112 dbt_copy 1149 10.8 0.023 0.024 6.118 6.581 dbt_reshape 1136 11.8 2.336 2.545 5.670 6.130 dbt_tas_mm_2 251 15.0 0.002 0.002 6.068 6.074 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.601 5.078 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.002 5.077 5.077 compute_QP_energies 1 7.0 0.000 0.000 3.403 3.403 compute_self_energy_cubic_gw 1 8.0 0.006 0.007 3.402 3.403 mp_waitall_2 3812 15.3 2.789 2.983 2.789 2.983 dbt_communicate_buffer 1136 12.8 0.054 0.058 2.620 2.839 contract_cubic_gw 21 9.0 0.000 0.000 2.598 2.598 dbt_reserve_blocks_index 2887 13.1 0.073 0.079 1.696 1.965 dbm_reserve_blocks 3752 15.4 1.706 1.965 1.706 1.965 dbt_reserve_blocks_index_array 2829 12.2 0.009 0.010 1.686 1.953 dbt_tas_reserve_blocks_index 3347 14.5 0.068 0.073 1.661 1.926 dbt_crop 1042 12.0 0.828 0.924 1.350 1.529 convert_to_new_pgrid 2421 14.1 0.026 0.030 1.074 1.312 dbm_copy 1608 15.1 1.042 1.278 1.042 1.278 dbt_tas_replicate 405 14.1 0.520 0.668 1.079 1.143 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.127 1.127 parallel_gemm_fm_cosma 105 8.4 1.028 1.043 1.028 1.043 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.009 1.013 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 0.972 0.975 scf_env_do_scf 1 3.0 0.000 0.000 0.892 0.892 scf_env_do_scf_inner_loop 17 4.0 0.000 0.002 0.892 0.892 compute_W_cubic_GW 10 7.0 0.001 0.001 0.851 0.864 dbm_add 807 14.1 0.633 0.747 0.633 0.747 mp_sum_l 5765 13.7 0.592 0.730 0.592 0.730 mp_max_i 2044 9.6 0.560 0.703 0.560 0.703 dbt_tas_create_split 2550 15.2 0.005 0.005 0.677 0.692 dbt_tas_create_split_rows_or_c 2550 16.2 0.012 0.013 0.672 0.687 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=73.847, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=34.181, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32omp", title="Timings of GW_PBE_4benzene with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="rest", label="rest", y=20.718999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=29.899, 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=8.283, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.282, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.932, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_copy", label="dbm_copy", y=1.693, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.039, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=9.761999999999997, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.851, 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=0.39, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.406, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.706, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_copy", label="dbm_copy", y=1.042, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.336, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.789, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=5.899, 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 0.019 0.019 202.653 202.653 qs_forces 1 2.0 0.000 0.000 202.136 202.136 rebuild_ks_matrix 7 6.6 0.000 0.000 200.773 200.773 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 200.773 200.773 hfx_ks_matrix 7 8.6 0.000 0.000 198.846 198.846 hfx_ri_update_ks 7 9.6 0.000 0.000 154.477 154.477 hfx_ri_update_ks_Pmat 7 10.6 29.513 29.513 154.471 154.471 dbt_total 849 11.0 0.006 0.006 148.756 148.756 qs_energies 1 3.0 0.000 0.000 137.677 137.677 scf_env_do_scf 1 4.0 0.000 0.000 137.336 137.336 qs_ks_update_qs_env 8 6.0 0.000 0.000 136.369 136.369 dbt_tas_total 369 13.4 0.395 0.395 130.461 130.461 dbt_contract 207 12.4 0.261 0.261 130.100 130.100 dbt_tas_multiply 216 13.5 0.001 0.001 126.057 126.057 dbt_tas_dbm 216 15.5 0.001 0.001 114.108 114.108 dbm_multiply 216 17.5 114.104 114.104 114.104 114.104 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 101.953 101.953 dbt_tas_mm_2 91 16.5 0.001 0.001 96.834 96.834 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 84.532 84.532 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 64.414 64.414 init_scf_loop 2 5.0 0.000 0.000 52.802 52.802 hfx_ri_update_forces 1 7.0 1.481 1.481 44.366 44.366 hfx_ri_forces_Pmat_3c 1 8.0 4.315 4.315 28.182 28.182 dbt_copy 423 11.8 0.049 0.049 14.242 14.242 precalc_derivatives 1 8.0 2.432 2.432 11.847 11.847 dbt_reshape 132 13.2 7.303 7.303 10.193 10.193 dbt_tas_mm_3T 77 17.1 0.000 0.000 9.829 9.829 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 8.846 8.846 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 7.260 7.260 dbt_tas_mm_3N 37 15.4 0.000 0.000 6.933 6.933 dbt_tas_reshape 168 14.5 0.005 0.005 5.932 5.932 build_3c_derivatives 3 9.0 1.805 1.805 5.805 5.805 dbm_reserve_blocks 1491 16.2 5.759 5.759 5.759 5.759 dbt_tas_reserve_blocks_index 1323 15.4 0.185 0.185 5.695 5.695 dbt_reserve_blocks_index 846 14.4 0.096 0.096 4.528 4.528 dbt_reserve_blocks_index_array 816 13.5 0.009 0.009 4.432 4.432 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 4.204 4.204 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-HFX_H2O-32_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.017 44.214 44.217 qs_forces 1 2.0 0.000 0.000 44.012 44.014 rebuild_ks_matrix 7 6.6 0.000 0.000 43.247 43.248 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.002 43.247 43.248 hfx_ks_matrix 7 8.6 0.000 0.000 42.266 42.267 dbt_total 849 11.0 0.007 0.007 37.524 37.535 dbt_contract 207 12.4 0.026 0.027 28.399 28.413 dbt_tas_total 369 13.4 0.045 0.047 25.165 25.168 dbt_tas_multiply 216 13.5 0.001 0.001 24.772 24.776 hfx_ri_update_ks 7 9.6 0.000 0.000 23.826 23.826 hfx_ri_update_ks_Pmat 7 10.6 1.229 1.317 23.824 23.825 qs_energies 1 3.0 0.000 0.000 22.392 22.393 scf_env_do_scf 1 4.0 0.000 0.001 22.259 22.260 qs_ks_update_qs_env 8 6.0 0.000 0.000 21.638 21.638 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 21.611 21.611 dbt_tas_dbm 216 15.5 0.001 0.001 18.852 18.854 hfx_ri_update_forces 1 7.0 0.058 0.067 18.440 18.440 dbm_multiply 216 17.5 16.545 17.405 16.545 17.405 hfx_ri_forces_Pmat_3c 1 8.0 0.166 0.176 13.529 13.547 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 12.566 12.566 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 10.156 10.159 init_scf_loop 2 5.0 0.000 0.000 9.692 9.693 dbt_copy 539 12.5 0.013 0.016 7.824 8.294 dbt_tas_mm_2 91 16.5 0.001 0.001 8.226 8.228 mp_sync 2901 12.8 5.042 6.281 5.042 6.281 dbt_reshape 393 13.9 2.864 3.063 5.864 6.168 dbt_tas_mm_3T 77 17.1 0.000 0.000 4.605 5.024 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.643 4.643 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.160 4.494 precalc_derivatives 1 8.0 0.090 0.098 3.652 3.652 dbm_reserve_blocks 1641 16.6 2.679 3.153 2.679 3.153 mp_waitall_2 1318 16.2 3.032 3.152 3.032 3.152 dbt_tas_reserve_blocks_index 1471 15.8 0.135 0.142 2.615 3.085 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.028 3.028 dbt_reserve_blocks_index 1107 14.8 0.111 0.119 2.153 2.498 dbt_reserve_blocks_index_array 1077 13.9 0.006 0.007 2.128 2.466 dbt_crop 372 13.7 1.637 1.686 2.263 2.400 dbt_communicate_buffer 393 14.9 0.013 0.014 2.096 2.211 build_3c_derivatives 3 9.0 0.181 0.196 2.018 2.024 convert_to_new_pgrid 648 15.5 0.036 0.064 1.672 1.905 dbm_copy 452 16.3 1.482 1.702 1.482 1.702 dbt_tas_replicate 170 15.1 0.636 0.694 1.623 1.701 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.557 1.561 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.421 1.423 dbt_tas_copy 146 12.6 0.652 0.696 1.191 1.349 dbt_tas_communicate_buffer 370 16.3 0.012 0.013 1.017 1.075 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.653, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=44.214, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32omp", title="Timings of RI-HFX_H2O-32 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="rest", label="rest", y=41.65899999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=114.104, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=29.513, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=7.303, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=5.759, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.315, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_32mpi", title="Timings of RI-HFX_H2O-32 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="rest", label="rest", y=12.656999999999996, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=16.545, 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="dbt_reshape", label="dbt_reshape", y=2.864, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.679, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.166, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=3.032, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=5.042, yerr=0.0 Running RI-MP2_ammonia.inp with 1 threads and 32 ranks... done. Running RI-MP2_ammonia.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.013 182.345 182.345 qs_energies 1 2.0 0.000 0.000 182.171 182.171 mp2_main 1 3.0 0.000 0.000 177.827 177.827 mp2_gpw_main 1 4.0 0.001 0.001 177.273 177.273 mp2_ri_gpw_compute_in 1 5.0 0.621 0.621 134.438 134.438 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 125.793 125.793 mp2_eri_3c_integrate_gpw 2656 7.0 0.019 0.019 82.103 82.103 integrate_v_rspace 2666 8.0 0.760 0.760 66.421 66.421 grid_integrate_task_list 2666 9.0 62.388 62.388 62.388 62.388 mp2_ri_gpw_compute_en 1 5.0 0.122 0.122 42.815 42.815 mp2_ri_gpw_compute_en_RI_loop 1 6.0 9.658 9.658 40.035 40.035 dbcsr_multiply_generic 5322 8.0 0.353 0.353 36.380 36.380 ao_to_mo_and_store_B_mult_1 2656 7.0 0.019 0.019 36.373 36.373 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.002 2.002 23.091 23.091 local_gemm 2080 8.0 21.089 21.089 21.089 21.089 make_m2s 10644 9.0 0.080 0.080 19.321 19.321 make_images 10644 10.0 3.729 3.729 18.551 18.551 multiply_cannon 5322 9.0 1.109 1.109 13.650 13.650 fft_wrap_pw1pw2 53228 10.4 0.112 0.112 13.580 13.580 hybrid_alltoall_any 13323 11.6 13.243 13.243 13.576 13.576 make_images_data 10644 11.0 0.087 0.087 13.475 13.475 collocate_function 2656 8.0 6.935 6.935 12.094 12.094 multiply_cannon_loop 5322 10.0 0.251 0.251 11.391 11.391 fft_wrap_pw1pw2_20 21271 11.4 0.763 0.763 8.959 8.959 multiply_cannon_multrec 5322 11.0 8.310 8.310 8.360 8.360 fft3d_s 53229 12.4 8.112 8.112 8.141 8.141 get_2c_integrals 1 6.0 0.000 0.000 8.023 8.023 compute_2c_integrals 1 7.0 0.005 0.005 7.557 7.557 compute_2c_integrals_loop_lm 1 8.0 0.011 0.011 7.548 7.548 mp2_eri_2c_integrate_gpw 1 9.0 0.773 0.773 7.537 7.537 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.970 2.970 7.202 7.202 mp2_ri_gpw_compute_en_ener 2080 7.0 5.401 5.401 5.401 5.401 potential_pw2rs 5322 10.0 0.155 0.155 5.372 5.372 copy_dbcsr_to_fm 2679 8.0 0.051 0.051 4.777 4.777 fft_wrap_pw1pw2_10 31893 11.5 0.177 0.177 4.252 4.252 scf_env_do_scf 1 3.0 0.000 0.000 3.974 3.974 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 3.973 3.973 ------------------------------------------------------------------------------- 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 0.006 0.011 34.836 34.838 qs_energies 1 2.0 0.000 0.000 34.626 34.628 mp2_main 1 3.0 0.000 0.001 32.731 32.733 mp2_gpw_main 1 4.0 0.001 0.001 32.621 32.622 mp2_ri_gpw_compute_en 1 5.0 0.203 0.213 16.488 16.685 mp2_ri_gpw_compute_in 1 5.0 0.050 0.050 16.065 16.284 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.550 1.809 15.495 15.502 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 14.898 15.118 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 12.792 12.932 integrate_v_rspace 93 8.1 0.106 0.115 12.755 12.900 grid_integrate_task_list 93 9.1 12.482 12.616 12.482 12.616 mp2_ri_gpw_compute_en_expansio 65 7.0 0.102 0.121 11.031 11.121 local_gemm 65 8.0 10.929 11.014 10.929 11.014 mp2_ri_gpw_compute_en_comm 17 7.0 0.079 0.108 2.556 2.890 mp_sendrecv_dm3 1054 8.0 2.031 2.472 2.031 2.472 dbcsr_multiply_generic 176 8.0 0.009 0.010 1.808 1.927 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.792 1.912 scf_env_do_scf 1 3.0 0.000 0.000 1.787 1.788 scf_env_do_scf_inner_loop 10 4.0 0.000 0.001 1.787 1.788 multiply_cannon 176 9.0 0.019 0.020 1.080 1.125 get_2c_integrals 1 6.0 0.000 0.001 1.104 1.117 multiply_cannon_loop 176 10.0 0.002 0.002 1.015 1.060 multiply_cannon_multrec 246 11.0 0.873 0.894 0.878 0.900 qs_scf_new_mos 10 5.0 0.000 0.000 0.887 0.892 eigensolver 11 5.8 0.001 0.001 0.838 0.840 make_m2s 352 9.0 0.003 0.003 0.690 0.792 compute_2c_integrals 1 7.0 0.002 0.004 0.782 0.791 make_images 352 10.0 0.039 0.040 0.680 0.781 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 0.675 0.719 mp2_eri_2c_integrate_gpw 1 9.0 0.193 0.199 0.675 0.719 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=182.345, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=34.836, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_32omp", title="Timings of RI-MP2_ammonia with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="rest", label="rest", y=67.657, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=62.388, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=21.089, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=13.243, 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=9.658, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=8.31, 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=6.971, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.482, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.929, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=1.55, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.873, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=2.031, 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 0.172 0.172 137.917 137.917 qs_energies 1 2.0 0.000 0.000 136.522 136.522 scf_env_do_scf 1 3.0 0.000 0.000 130.754 130.754 scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 130.754 130.754 qs_ks_update_qs_env 15 5.0 0.000 0.000 57.913 57.913 rebuild_ks_matrix 15 6.0 0.000 0.000 57.666 57.666 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 57.666 57.666 qs_scf_new_mos 15 5.0 0.000 0.000 54.518 54.518 eigensolver 15 6.0 0.002 0.002 44.568 44.568 qs_vxc_create 15 8.0 0.025 0.025 43.221 43.221 calculate_dispersion_nonloc 15 9.0 6.845 6.845 38.069 38.069 cp_fm_diag_elpa 15 7.0 0.000 0.000 37.449 37.449 cp_fm_diag_elpa_base 15 8.0 36.022 36.022 37.449 37.449 fft_wrap_pw1pw2 1086 10.0 0.019 0.019 31.414 31.414 fft_wrap_pw1pw2_150 765 11.0 9.086 9.086 23.794 23.794 qs_rho_update_rho_low 16 5.0 0.000 0.000 14.772 14.772 calculate_rho_elec 16 6.0 0.220 0.220 14.772 14.772 sum_up_and_integrate 15 8.0 0.000 0.000 13.411 13.411 integrate_v_rspace 15 9.0 0.019 0.019 13.400 13.400 grid_collocate_task_list 16 7.0 13.170 13.170 13.170 13.170 grid_integrate_task_list 15 10.0 12.697 12.697 12.697 12.697 fft3d_s 1087 12.0 10.054 10.054 10.063 10.063 pw_scatter_s 585 12.1 8.680 8.680 8.680 8.680 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.569 7.569 fft_wrap_pw1pw2_200 197 11.3 1.757 1.757 7.421 7.421 dbcsr_complete_redistribute 46 8.3 2.302 2.302 6.937 6.937 vdW_energy 15 10.0 5.836 5.836 5.836 5.836 cp_fm_cholesky_restore 45 7.0 5.709 5.709 5.709 5.709 xc_vxc_pw_create 15 9.0 0.209 0.209 5.126 5.126 gspace_mixing 14 5.0 0.171 0.171 4.287 4.287 broyden_mixing 14 6.0 3.642 3.642 3.642 3.642 xc_pw_derive 90 11.0 0.001 0.001 3.619 3.619 dbcsr_finalize 159 9.9 0.010 0.010 3.226 3.226 dbcsr_merge_all 91 11.1 0.061 0.061 3.086 3.086 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.997 2.997 calculate_dm_sparse 15 6.0 0.015 0.015 2.917 2.917 cp_fm_uplo_to_full 30 8.0 2.834 2.834 2.834 2.834 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 2.822 2.822 ------------------------------------------------------------------------------- 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 0.018 55.136 55.137 qs_energies 1 2.0 0.000 0.001 54.859 54.862 scf_env_do_scf 1 3.0 0.000 0.000 51.161 51.162 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 51.161 51.162 qs_ks_update_qs_env 15 5.0 0.000 0.000 23.031 23.036 rebuild_ks_matrix 15 6.0 0.000 0.000 22.980 22.985 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 22.980 22.985 qs_rho_update_rho_low 16 5.0 0.000 0.000 14.682 14.688 calculate_rho_elec 16 6.0 0.007 0.007 14.682 14.688 qs_scf_new_mos 15 5.0 0.000 0.000 13.657 13.678 sum_up_and_integrate 15 8.0 0.000 0.001 13.532 13.581 integrate_v_rspace 15 9.0 0.001 0.001 13.524 13.576 grid_collocate_task_list 16 7.0 12.506 12.858 12.506 12.858 eigensolver 15 6.0 0.002 0.002 12.603 12.644 grid_integrate_task_list 15 10.0 12.406 12.544 12.406 12.544 qs_vxc_create 15 8.0 0.001 0.001 9.037 9.052 cp_fm_diag_elpa 15 7.0 0.000 0.000 8.905 8.909 cp_fm_diag_elpa_base 15 8.0 8.784 8.812 8.900 8.903 calculate_dispersion_nonloc 15 9.0 0.723 0.763 7.170 7.194 fft_wrap_pw1pw2 1086 10.0 0.021 0.025 6.864 6.945 fft3d_ps 1086 12.0 2.040 2.375 5.458 5.650 fft_wrap_pw1pw2_150 765 11.0 0.109 0.130 4.398 4.446 cp_fm_cholesky_restore 45 7.0 3.546 3.623 3.546 3.623 mp_alltoall_z22v 1086 14.0 2.984 3.401 2.984 3.401 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.509 2.509 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.189 2.407 fft_wrap_pw1pw2_200 197 11.3 0.082 0.106 2.323 2.398 density_rs2pw 16 7.0 0.001 0.001 2.023 2.347 transfer_rs2pw 82 8.0 0.001 0.001 1.764 2.102 yz_to_x 501 12.9 0.178 0.207 1.703 1.948 mp_waitany 520 11.3 1.506 1.931 1.506 1.931 x_to_yz 585 13.1 0.231 0.268 1.690 1.897 xc_vxc_pw_create 15 9.0 0.014 0.020 1.867 1.897 transfer_rs2pw_200 18 8.8 0.026 0.031 1.090 1.555 build_core_ppnl 1 5.0 1.332 1.474 1.332 1.474 vdW_energy 15 10.0 1.251 1.339 1.251 1.339 xc_pw_derive 90 11.0 0.001 0.001 1.254 1.338 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="diag_cu144_broy", label="diag_cu144_broy", y=137.917, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="diag_cu144_broy", label="diag_cu144_broy", y=55.136, yerr=0.0 Plot: name="diag_cu144_broy_timings_32omp", title="Timings of diag_cu144_broy with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32omp", name="rest", label="rest", y=51.179, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=36.022, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.17, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.697, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=10.054, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=9.086, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=5.709, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 Plot: name="diag_cu144_broy_timings_32mpi", title="Timings of diag_cu144_broy with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="rest", label="rest", y=14.801000000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=8.784, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=12.506, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.406, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.109, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.546, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=2.984, 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 0.072 0.072 249.181 249.181 qs_energies 1 2.0 0.000 0.000 249.054 249.054 ls_scf 1 3.0 0.000 0.000 247.831 247.831 ls_scf_main 1 4.0 0.001 0.001 242.576 242.576 density_matrix_trs4 11 5.0 0.005 0.005 154.343 154.343 ls_scf_dm_to_ks 11 5.0 0.000 0.000 83.281 83.281 matrix_ls_to_qs 11 6.0 0.000 0.000 79.623 79.623 dbcsr_multiply_generic 185 6.1 0.698 0.698 75.968 75.968 arnoldi_extremal 12 6.1 0.000 0.000 61.544 61.544 arnoldi_normal_ev 12 7.1 0.017 0.017 61.544 61.544 build_subspace 23 8.1 0.064 0.064 60.401 60.401 dbcsr_matrix_vector_mult 652 9.0 0.208 0.208 60.281 60.281 dbcsr_matrix_vector_mult_local 652 10.0 58.941 58.941 58.952 58.952 dbcsr_copy 761 7.5 1.179 1.179 43.537 43.537 multiply_cannon 185 7.1 0.243 0.243 42.523 42.523 dbcsr_copy_into_existing 11 8.0 42.342 42.342 42.343 42.343 dbcsr_complete_redistribute 23 7.5 29.728 29.728 40.854 40.854 matrix_decluster 11 7.0 0.000 0.000 37.279 37.279 multiply_cannon_loop 185 8.1 0.263 0.263 32.332 32.332 make_m2s 370 7.1 0.016 0.016 29.107 29.107 make_images 370 8.1 6.006 6.006 27.415 27.415 multiply_cannon_multrec 185 9.1 22.116 22.116 22.145 22.145 dbcsr_finalize 559 7.6 0.258 0.258 15.323 15.323 dbcsr_merge_all 510 8.6 2.819 2.819 14.155 14.155 make_images_data 370 9.1 0.008 0.008 12.876 12.876 hybrid_alltoall_any 393 9.9 12.013 12.013 12.294 12.294 dbcsr_sort_indices 892 10.0 10.775 10.775 10.775 10.775 tree_to_linear_d 23 10.5 10.032 10.032 10.032 10.032 calculate_norms 370 9.1 9.923 9.923 9.923 9.923 setup_rec_index_2d 370 8.1 9.568 9.568 9.568 9.568 quick_finalize 395 10.0 0.180 0.180 9.070 9.070 dbcsr_dot 144 6.3 8.750 8.750 8.752 8.752 dbcsr_special_finalize 370 9.1 0.002 0.002 8.365 8.365 matrix_qs_to_ls 12 5.1 0.000 0.000 5.180 5.180 matrix_cluster 12 6.1 0.000 0.000 5.180 5.180 ------------------------------------------------------------------------------- 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 0.010 0.015 70.196 70.197 qs_energies 1 2.0 0.000 0.000 70.076 70.078 ls_scf 1 3.0 0.000 0.000 70.028 70.030 ls_scf_main 1 4.0 0.001 0.007 67.337 67.338 density_matrix_trs4 11 5.0 0.006 0.007 64.761 64.842 dbcsr_multiply_generic 185 6.1 0.051 0.058 61.591 61.866 multiply_cannon 185 7.1 0.035 0.037 50.442 50.948 multiply_cannon_loop 185 8.1 0.117 0.126 48.068 48.653 multiply_cannon_multrec 1480 9.1 27.399 28.734 27.643 28.995 mp_waitall_1 11936 10.3 19.137 22.058 19.137 22.058 multiply_cannon_metrocomm3 1480 9.1 0.012 0.013 14.463 17.378 make_m2s 370 7.1 0.033 0.035 7.072 7.166 make_images 370 8.1 0.469 0.502 6.967 7.060 calculate_norms 2960 9.1 4.281 4.584 4.281 4.584 mp_sum_l 799 7.0 3.255 4.274 3.255 4.274 make_images_data 370 9.1 0.010 0.011 3.372 3.716 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.001 2.298 3.111 hybrid_alltoall_any 393 9.9 0.187 1.043 2.800 3.111 multiply_cannon_metrocomm1 1480 9.1 0.005 0.006 1.530 2.657 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.245 2.309 arnoldi_extremal 12 6.1 0.000 0.001 2.261 2.281 arnoldi_normal_ev 12 7.1 0.001 0.005 2.260 2.280 build_subspace 23 8.1 0.020 0.024 2.166 2.168 matrix_ls_to_qs 11 6.0 0.000 0.000 1.956 2.079 dbcsr_complete_redistribute 23 7.5 1.100 1.149 1.951 2.066 ls_scf_init_scf 1 4.0 0.000 0.000 2.057 2.057 ls_scf_init_matrix_S 1 5.0 0.000 0.000 2.027 2.034 matrix_decluster 11 7.0 0.000 0.000 1.767 1.884 dbcsr_matrix_vector_mult 652 9.0 0.014 0.052 1.839 1.884 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 1.849 1.852 make_images_pack 370 9.1 1.614 1.770 1.617 1.773 buffer_matrices_ensure_size 370 8.1 1.377 1.653 1.377 1.653 dbcsr_matrix_vector_mult_local 652 10.0 1.471 1.535 1.472 1.537 dbcsr_finalize 559 7.6 0.009 0.013 1.278 1.417 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="bench_dftb", label="bench_dftb", y=249.181, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="bench_dftb", label="bench_dftb", y=70.196, yerr=0.0 Plot: name="bench_dftb_timings_32omp", title="Timings of bench_dftb with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32omp", name="rest", label="rest", y=74.11800000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=58.941, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=42.342, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=29.728, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=22.116, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=12.013, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=9.923, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="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 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=11.751999999999995, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.471, 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=1.1, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=27.399, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.187, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=4.281, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=19.137, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=1.614, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=3.255, 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 0.003 0.003 45.369 45.369 lib_test 1 2.0 0.000 0.000 45.365 45.365 dbcsr_run_tests 3 3.0 0.000 0.000 45.364 45.364 test_multiplies_multiproc 3 4.0 0.001 0.001 30.878 30.878 dbcsr_multiply_generic 9 5.0 0.004 0.004 22.172 22.172 dbcsr_make_random_matrix 9 4.0 10.267 10.267 14.343 14.343 multiply_cannon 9 6.0 0.002 0.002 11.848 11.848 multiply_cannon_loop 9 7.0 0.017 0.017 11.564 11.564 multiply_cannon_multrec 9 8.0 11.547 11.547 11.547 11.547 dbcsr_finalize 27 5.7 0.029 0.029 8.027 8.027 dbcsr_redistribute 9 5.0 4.631 4.631 7.061 7.061 dbcsr_merge_all 18 6.5 3.130 3.130 6.946 6.946 make_m2s 18 6.0 0.001 0.001 5.671 5.671 make_images 18 7.0 0.488 0.488 5.620 5.620 make_images_data 18 8.0 0.000 0.000 4.502 4.502 hybrid_alltoall_any 18 9.0 4.478 4.478 4.478 4.478 dbcsr_data_release 975 7.6 3.821 3.821 3.821 3.821 tree_to_linear_d 9 7.0 2.448 2.448 2.448 2.448 mp_alltoall_d11v 27 6.0 1.960 1.960 1.960 1.960 dbcsr_destroy 93 5.8 0.001 0.001 1.828 1.828 dbcsr_data_copy_aa2 9 7.0 1.330 1.330 1.330 1.330 dbcsr_work_destroy_all 45 7.6 0.001 0.001 1.027 1.027 ------------------------------------------------------------------------------- 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 0.007 19.060 19.061 lib_test 1 2.0 0.000 0.000 19.034 19.051 dbcsr_run_tests 3 3.0 0.000 0.001 19.033 19.050 test_multiplies_multiproc 3 4.0 0.000 0.002 18.351 18.406 dbcsr_multiply_generic 9 5.0 0.001 0.001 17.015 17.087 multiply_cannon 9 6.0 0.002 0.002 14.981 15.267 multiply_cannon_loop 9 7.0 0.002 0.002 14.687 15.003 multiply_cannon_multrec 72 8.0 11.009 11.639 11.010 11.639 mp_waitall_1 576 9.2 4.040 5.020 4.040 5.020 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 3.549 4.572 mp_sum_l 70 5.1 0.709 1.241 0.709 1.241 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.705 1.237 make_m2s 18 6.0 0.001 0.001 0.730 0.773 make_images 18 7.0 0.017 0.018 0.727 0.770 dbcsr_finalize 27 5.7 0.000 0.000 0.636 0.729 dbcsr_make_random_matrix 9 4.0 0.494 0.501 0.655 0.695 dbcsr_data_release 444 7.6 0.579 0.654 0.579 0.654 dbcsr_merge_all 18 6.5 0.103 0.120 0.550 0.633 dbcsr_destroy 111 5.9 0.002 0.051 0.497 0.592 dbcsr_redistribute 9 5.0 0.209 0.259 0.475 0.511 make_images_data 18 8.0 0.001 0.001 0.401 0.465 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.123 0.440 hybrid_alltoall_any 18 9.0 0.030 0.126 0.346 0.408 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="dbcsr", label="dbcsr", y=45.369, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="dbcsr", label="dbcsr", y=19.06, yerr=0.0 Plot: name="dbcsr_timings_32omp", title="Timings of dbcsr with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32omp", name="rest", label="rest", y=10.625, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.547, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=10.267, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.631, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.478, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=3.821, 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=1.9899999999999984, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.009, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.494, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.209, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.03, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.579, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.709, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=4.04, 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 0.080 0.080 156.879 156.879 qs_mol_dyn_low 1 2.0 0.004 0.004 155.533 155.533 qs_forces 6 3.8 0.001 0.001 101.773 101.773 qs_energies 6 4.8 0.000 0.000 97.331 97.331 scf_env_do_scf 6 5.8 0.001 0.001 94.669 94.669 scf_env_do_scf_inner_loop 113 6.2 0.014 0.014 90.418 90.418 rebuild_ks_matrix 119 8.1 0.000 0.000 73.423 73.423 qs_ks_build_kohn_sham_matrix 119 9.1 0.015 0.015 73.422 73.422 velocity_verlet 5 3.0 0.003 0.003 73.031 73.031 qs_ks_update_qs_env 119 7.3 0.001 0.001 69.377 69.377 fft_wrap_pw1pw2 2059 12.4 0.032 0.032 63.676 63.676 fft_wrap_pw1pw2_150 1321 13.9 19.041 19.041 62.603 62.603 qs_vxc_create 119 10.1 0.001 0.001 47.048 47.048 xc_vxc_pw_create 119 11.1 1.744 1.744 47.047 47.047 qmmm_el_coupling 6 3.8 0.000 0.000 45.939 45.939 qmmm_elec_with_gaussian 6 4.8 0.014 0.014 45.933 45.933 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 45.339 45.339 qmmm_elec_gaussian_low_G 6 6.8 44.494 44.494 44.494 44.494 xc_pw_derive 714 13.1 0.005 0.005 35.830 35.830 xc_pw_divergence 119 12.1 0.002 0.002 24.466 24.466 qs_rho_update_rho_low 119 7.3 0.001 0.001 22.452 22.452 calculate_rho_elec 119 8.3 1.491 1.491 22.451 22.451 fft3d_s 2060 14.4 21.354 21.354 21.366 21.366 xc_rho_set_and_dset_create 119 12.1 1.606 1.606 20.678 20.678 pw_scatter_s 1095 14.8 19.049 19.049 19.049 19.049 density_rs2pw 119 9.3 0.004 0.004 12.398 12.398 sum_up_and_integrate 119 10.1 0.002 0.002 11.087 11.087 integrate_v_rspace 119 11.1 0.023 0.023 10.971 10.971 qs_ks_ddapc 119 10.1 0.002 0.002 9.199 9.199 grid_collocate_task_list 119 9.3 8.563 8.563 8.563 8.563 potential_pw2rs 119 12.1 0.043 0.043 6.816 6.816 qmmm_forces 6 3.8 0.001 0.001 5.262 5.262 qmmm_forces_with_gaussian 6 4.8 0.020 0.020 4.886 4.886 pw_integral_ab_c1d_c1d_gs 280 11.0 4.578 4.578 4.578 4.578 init_scf_loop 6 6.8 0.000 0.000 4.247 4.247 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.184 4.184 grid_integrate_task_list 119 12.1 4.133 4.133 4.133 4.133 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.084 4.084 cp_ddapc_apply_CD 119 11.1 0.023 0.023 3.900 3.900 pw_poisson_solve 125 9.9 0.002 0.002 3.860 3.860 qs_scf_new_mos 113 7.2 0.001 0.001 3.548 3.548 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.547 3.547 qmmm_forces_gaussian_low_G 6 6.8 3.456 3.456 3.456 3.456 ot_scf_mini 113 9.2 0.001 0.001 3.400 3.400 ------------------------------------------------------------------------------- From /workspace/artifacts/MQAE_single_node_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.038 56.631 56.632 qs_mol_dyn_low 1 2.0 0.003 0.004 55.452 55.505 qs_forces 6 3.8 0.001 0.001 42.114 42.116 qs_energies 6 4.8 0.000 0.000 39.933 39.935 scf_env_do_scf 6 5.8 0.000 0.001 38.998 38.999 scf_env_do_scf_inner_loop 113 6.2 0.003 0.020 37.435 37.436 rebuild_ks_matrix 119 8.1 0.000 0.000 27.286 27.296 qs_ks_build_kohn_sham_matrix 119 9.1 0.017 0.019 27.286 27.295 qs_ks_update_qs_env 119 7.3 0.001 0.001 25.594 25.599 velocity_verlet 5 3.0 0.002 0.004 22.367 22.369 fft_wrap_pw1pw2 2059 12.4 0.039 0.044 16.108 16.642 fft_wrap_pw1pw2_150 1321 13.9 0.559 0.652 15.348 15.804 fft3d_ps 2059 14.4 5.991 7.132 12.678 13.559 qs_vxc_create 119 10.1 0.002 0.002 13.111 13.114 xc_vxc_pw_create 119 11.1 0.149 0.204 13.110 13.113 qs_rho_update_rho_low 119 7.3 0.001 0.001 10.463 10.465 calculate_rho_elec 119 8.3 0.049 0.056 10.462 10.464 xc_pw_derive 714 13.1 0.009 0.010 9.848 10.139 sum_up_and_integrate 119 10.1 0.002 0.002 10.089 10.129 integrate_v_rspace 119 11.1 0.004 0.005 10.028 10.073 qmmm_forces 6 3.8 0.002 0.002 7.669 7.670 qmmm_forces_with_gaussian 6 4.8 0.006 0.008 7.279 7.494 xc_pw_divergence 119 12.1 0.004 0.004 6.564 6.793 mp_alltoall_z22v 2059 16.4 5.540 6.690 5.540 6.690 density_rs2pw 119 9.3 0.005 0.005 6.376 6.637 xc_rho_set_and_dset_create 119 12.1 0.337 0.417 6.140 6.312 potential_pw2rs 119 12.1 0.006 0.007 6.208 6.225 qmmm_el_coupling 6 3.8 0.000 0.000 4.897 5.159 qmmm_elec_with_gaussian 6 4.8 0.003 0.004 4.895 5.157 transfer_pw2rs 500 12.8 0.005 0.006 4.582 4.593 grid_collocate_task_list 119 9.3 3.886 4.133 3.886 4.133 x_to_yz 1095 15.8 0.589 0.691 3.409 3.993 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.824 3.875 yz_to_x 964 15.0 0.510 0.621 3.230 3.867 transfer_rs2pw 488 10.2 0.007 0.007 3.481 3.756 mp_waitany 4028 12.8 3.192 3.705 3.192 3.705 grid_integrate_task_list 119 12.1 3.607 3.683 3.607 3.683 transfer_pw2rs_150 125 13.9 1.246 1.398 3.211 3.248 qmmm_forces_gaussian_low_G 6 6.8 3.131 3.184 3.131 3.184 qs_scf_new_mos 113 7.2 0.001 0.001 3.128 3.140 qs_scf_loop_do_ot 113 8.2 0.001 0.001 3.128 3.139 ot_scf_mini 113 9.2 0.001 0.001 3.041 3.046 transfer_rs2pw_150 125 11.2 0.963 1.052 2.592 2.856 dbcsr_multiply_generic 2598 12.3 0.059 0.060 2.640 2.711 pw_restrict_s3 18 5.8 1.282 1.358 2.422 2.643 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.110 2.272 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 1.950 2.213 pw_prolongate_s3 18 6.8 1.043 1.122 1.950 2.213 qs_ks_ddapc 119 10.1 0.002 0.003 1.905 2.032 ot_mini 113 10.2 0.001 0.001 1.877 1.883 mp_sum_d 5830 12.2 1.218 1.814 1.218 1.814 qmmm_elec_gaussian_low_G 6 6.8 1.593 1.759 1.593 1.759 mp_sum_dm3 33 5.7 1.673 1.729 1.673 1.729 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.711 1.716 init_scf_loop 6 6.8 0.000 0.000 1.559 1.559 mp_waitall_1 178435 16.4 1.349 1.544 1.349 1.544 qs_ot_get_derivative 113 11.2 0.001 0.001 1.487 1.494 pw_gather_p 964 14.0 1.150 1.456 1.150 1.456 pw_copy 2027 12.4 1.192 1.386 1.192 1.386 pw_poisson_solve 125 9.9 0.002 0.003 1.218 1.381 pw_derive 1089 13.4 1.175 1.368 1.175 1.368 transfer_pw2rs_40 119 14.1 0.232 0.272 1.065 1.183 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_32omp", name="MQAE_single_node", label="MQAE_single_node", y=156.879, yerr=0.0 PlotPoint: plot="total_timings_32mpi", name="MQAE_single_node", label="MQAE_single_node", y=56.631, yerr=0.0 Plot: name="MQAE_single_node_timings_32omp", title="Timings of MQAE_single_node with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32omp", name="rest", label="rest", y=40.24499999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=44.494, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=21.354, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=19.049, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=19.041, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.563, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=4.133, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_waitany", label="mp_waitany", 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=32.263000000000005, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.593, 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=0.559, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.886, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.607, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.54, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=5.991, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_waitany", label="mp_waitany", y=3.192, yerr=0.0 Summary: Performance test took 31 minutes. Status: OK ---> Removed intermediate container 071e38be3240 ---> 4debe1595e65 Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ba5d3d61b19d ---> Removed intermediate container ba5d3d61b19d ---> 784e56a46d1e Step 42/42 : ENTRYPOINT [] ---> Running in db9514ac70c7 ---> Removed intermediate container db9514ac70c7 ---> bbc87ee5c1d9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built bbc87ee5c1d9 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-openmp:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2026-02-18 07:21:32+00:00