StartDate: 2025-07-02 08:04:08+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: c9ed8e0e9ce80a0104790ac3426f6468684713f5 CommitTime: 2025-06-27 16:50:44 +0200 CommitAuthor: Matthias Krack CommitSubject: Add Daint Spack psmp CI tester to dashboard #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=c9ed8e0e9ce80a0104790ac3426f6468684713f5 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 404.7MB Step 1/44 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu b08e2ff4391e: Pulling fs layer b08e2ff4391e: Verifying Checksum b08e2ff4391e: Download complete b08e2ff4391e: Pull complete Digest: sha256:89ef6e43e57cb94a23e4b28715a34444de91f45bd410fce3ce00819f86940a9c Status: Downloaded newer image for ubuntu:24.04 ---> f9248aac10f2 Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Running in fdfc8dcda83d Removing intermediate container fdfc8dcda83d ---> dce8bf02a726 Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 28f5e40c1e5c Step 4/44 : RUN ./install_requirements.sh ubuntu:24.04 ---> Running in da462d451fd5 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:amd64. (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 ... 4381 files and directories currently installed.) Preparing to unpack .../libpython3.12-minimal_3.12.3-1ubuntu0.7_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.7) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../libexpat1_2.6.1-2ubuntu0.3_amd64.deb ... Unpacking libexpat1:amd64 (2.6.1-2ubuntu0.3) ... Selecting previously unselected package python3.12-minimal. Preparing to unpack .../python3.12-minimal_3.12.3-1ubuntu0.7_amd64.deb ... Unpacking python3.12-minimal (3.12.3-1ubuntu0.7) ... Setting up libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.7) ... Setting up libexpat1:amd64 (2.6.1-2ubuntu0.3) ... Setting up python3.12-minimal (3.12.3-1ubuntu0.7) ... 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.) 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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_3.45.1-1ubuntu2.3_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.45.1-1ubuntu2.3) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../7-libpython3.12-stdlib_3.12.3-1ubuntu0.7_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.7) ... Selecting previously unselected package python3.12. Preparing to unpack .../8-python3.12_3.12.3-1ubuntu0.7_amd64.deb ... Unpacking python3.12 (3.12.3-1ubuntu0.7) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../9-libpython3-stdlib_3.12.3-0ubuntu2_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.3-0ubuntu2) ... Setting up python3-minimal (3.12.3-0ubuntu2) ... Selecting previously unselected package python3. (Reading database ... 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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 (3.45.1-1ubuntu2.3) ... Setting up libmagic1t64:amd64 (1:5.45-3build1) ... Setting up binutils-common:amd64 (2.42-4ubuntu2.5) ... 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 (6.8.0-63.66) ... Setting up libctf-nobfd0:amd64 (2.42-4ubuntu2.5) ... Setting up m4 (1.4.19-4build1) ... Setting up file (1:5.45-3build1) ... Setting up libgomp1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up bzip2 (1.0.8-5.1build0.1) ... Setting up libopts25:amd64 (1:5.18.16-5build1) ... Setting up xxd (2:9.1.0016-1ubuntu7.8) ... Setting up libsframe1:amd64 (2.42-4ubuntu2.5) ... 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 Jul 2 08:06:52 UTC 2025. Universal Time is now: Wed Jul 2 08:06:52 UTC 2025. 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) ... 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 perl-modules-5.38 (5.38.2-3.2ubuntu0.1) ... Setting up libquadmath0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libmpc3:amd64 (1.3.1-1build1.1) ... Setting up libatomic1:amd64 (14.2.0-4ubuntu2~24.04) ... 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) ... Setting up libubsan1:amd64 (14.2.0-4ubuntu2~24.04) ... 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) ... Setting up libcrypt-dev:amd64 (1:4.4.36-4build1) ... Setting up libasan8:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up git-man (1:2.43.0-1ubuntu7.2) ... Setting up netbase (6.4) ... Setting up libkrb5-3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2ubuntu0.1) ... Setting up libtsan2:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libbinutils:amd64 (2.42-4ubuntu2.5) ... Setting up libisl23:amd64 (0.26-3build1.1) ... Setting up libc-dev-bin (2.39-0ubuntu8.4) ... Setting up openssl (3.0.13-0ubuntu3.5) ... Setting up readline-common (8.2-4build1) ... Setting up libxml2:amd64 (2.9.14+dfsg-1.3ubuntu3.3) ... Setting up libcc1-0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libldap2:amd64 (2.6.7+dfsg-1~exp1ubuntu8.2) ... Setting up liblsan0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libitm1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libctf0:amd64 (2.42-4ubuntu2.5) ... 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) ... 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 (5.38.2-3.2ubuntu0.1) ... Setting up libgprofng0:amd64 (2.42-4ubuntu2.5) ... 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 (0.10.6-2build2) ... 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) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.4) ... Setting up libgfortran-13-dev:amd64 (13.3.0-6ubuntu2~24.04) ... Setting up libstdc++-13-dev:amd64 (13.3.0-6ubuntu2~24.04) ... Setting up binutils-x86-64-linux-gnu (2.42-4ubuntu2.5) ... 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 (3.12.3-1ubuntu0.7) ... Setting up cpp-13 (13.3.0-6ubuntu2~24.04) ... 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) ... Setting up python3.12 (3.12.3-1ubuntu0.7) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.6) ... Setting up binutils (2.42-4ubuntu2.5) ... Setting up gfortran-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04) ... Setting up autogen (1:5.18.16-5build1) ... Setting up liberror-perl (0.17029-2) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.7) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.3) ... Setting up gcc-13 (13.3.0-6ubuntu2~24.04) ... Setting up git (1:2.43.0-1ubuntu7.2) ... 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) ... Setting up g++-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04) ... 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) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.7) ... 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) ... Setting up python3.12-dev (3.12.3-1ubuntu0.7) ... 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) ... Setting up libtool-bin (2.4.7-7build1) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2) ... 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) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.2) ... 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 (2.39-0ubuntu8.4) ... 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. Removing intermediate container da462d451fd5 ---> 16be289b788b Step 5/44 : RUN mkdir scripts ---> Running in 8f844aa2d43b Removing intermediate container 8f844aa2d43b ---> 2545c2ffb836 Step 6/44 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> f4fabf631c23 Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> ae5dd51ac6bb Step 8/44 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-dbcsr=no --with-gcc=system --dry-run ---> Running in 2632709c964c WARNING: (./install_cp2k_toolchain.sh, line 371) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 2632709c964c ---> 91839aa6ada9 Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 0d01824ad1d4 Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in a56e3b619366 ==================== 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 Step gcc took 1.00 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-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok /usr/bin/ld: warning: /tmp/ccS31FSp.o: missing .note.GNU-stack section implies executable stack /usr/bin/ld: NOTE: This behaviour is deprecated and will be removed in a future version of the linker 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-v1.12.1.tar.gz -O ninja-v1.12.1.tar.gz ninja-v1.12.1.tar.gz: OK Checksum of ninja-v1.12.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.12.1 Step ninja took 7.00 seconds. Removing intermediate container a56e3b619366 ---> 34da958c8cf6 Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> b4722db872a2 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 6d67a3591518 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.3.0.tar.gz -O mpich-4.3.0.tar.gz mpich-4.3.0.tar.gz: OK Checksum of mpich-4.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.3.0 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.3.0/bin Found directory /opt/cp2k-toolchain/install/mpich-4.3.0/lib Found directory /opt/cp2k-toolchain/install/mpich-4.3.0/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.3.0/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.3.0/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.3.0/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.3.0/bin/mpifort Step mpich took 225.00 seconds. Removing intermediate container 6d67a3591518 ---> 8bf792c14477 Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 303629c5604c Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in b51404dfc865 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.29 Installing OpenBLAS library for target ZEN Step openblas took 104.00 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 23.00 seconds. Removing intermediate container b51404dfc865 ---> 2623dd1d1a23 Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3b0b34881356 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 97d9114a94d5 ==================== 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 47.00 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 271.00 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 311.00 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. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container 97d9114a94d5 ---> a728a2134b9d Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> fa6a65a3c63d Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 4949d6b9dcb9 ==================== 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 12.00 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. Removing intermediate container 4949d6b9dcb9 ---> 2d7d774123ba Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 14b01aa0cb9a Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 8c341dcdc4fc ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.05.001.tar.gz -O elpa-2024.05.001.tar.gz elpa-2024.05.001.tar.gz: OK Checksum of elpa-2024.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu Step elpa took 103.00 seconds. Removing intermediate container 8c341dcdc4fc ---> 427aa14e788d Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 2d5c316dc1b5 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in c2f69a9c29c1 ==================== 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 45.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.2.tgz -O plumed-src-2.9.2.tgz plumed-src-2.9.2.tgz: OK Checksum of plumed-src-2.9.2.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.2 Step plumed took 58.00 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 13.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.0.2.tar.gz -O deepmd-kit-3.0.2.tar.gz deepmd-kit-3.0.2.tar.gz: OK Checksum of deepmd-kit-3.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.0.2 Step deepmd took 120.00 seconds. ==================== Installing Ace ======================= wget --quiet https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz -O lammps-user-pace-v.2023.11.25.fix2.tar.gz lammps-user-pace-v.2023.11.25.fix2.tar.gz: OK Checksum of lammps-user-pace-v.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 18.00 seconds. Removing intermediate container c2f69a9c29c1 ---> b3115abac126 Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 217874c9dda7 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in a75dc05a68bf ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 53.00 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-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 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 15.00 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 19.00 seconds. Removing intermediate container a75dc05a68bf ---> e01836bff385 Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 082d9a69c8aa Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in ad5728e11fe2 ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.14.tar.gz -O pugixml-1.14.tar.gz pugixml-1.14.tar.gz: OK Checksum of pugixml-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.14 Step pugixml took 6.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz -O SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 6.00 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 5.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.0.tar.gz -O SIRIUS-7.7.0.tar.gz SIRIUS-7.7.0.tar.gz: OK Checksum of SIRIUS-7.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.0 patching file src/core/memory.hpp Step sirius took 171.00 seconds. Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 24.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.4.0.tar.gz -O tblite-0.4.0.tar.gz tblite-0.4.0.tar.gz: OK Checksum of tblite-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.4.0 Step tblite took 25.00 seconds. Removing intermediate container ad5728e11fe2 ---> 0b042e42aeaf Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 8202af23ed7b Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in bf785ec61014 Step DBCSR took 0.00 seconds. Removing intermediate container bf785ec61014 ---> a0e33b6a1a67 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 743065e200ff Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in a5cf16c98eb8 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container a5cf16c98eb8 ---> 0346cb12331a Step 31/44 : WORKDIR /opt/cp2k ---> Running in a4a2138067a5 Removing intermediate container a4a2138067a5 ---> a6c045e4b91a Step 32/44 : COPY ./Makefile . ---> 98b5caeb9988 Step 33/44 : COPY ./src ./src ---> bdea27f84d05 Step 34/44 : COPY ./exts ./exts ---> 08e4068466ca Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> ed533665cb95 Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in 07a5dc77319a './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Removing intermediate container 07a5dc77319a ---> d09bc6fb1e53 Step 37/44 : COPY ./data ./data ---> a06019f3cd09 Step 38/44 : COPY ./tests ./tests ---> 3d40feb1ea44 Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> 81cda12581f5 Step 40/44 : COPY ./benchmarks ./benchmarks ---> 03bf97771cd4 Step 41/44 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> efc0d3893eb1 Step 42/44 : RUN ./test_performance.sh "local" 2>&1 | tee report.log ---> Running in 9768cad54863 ========== Compiling CP2K ========== Compiling cp2k... done. Checking benchmark inputs... Found 77 input files and 0 errors. ========== Running Performance Test ========== Running H2O-64.inp with 1 threads and 32 ranks... done. Running H2O-64.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/H2O-64_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.037 85.606 85.606 qs_mol_dyn_low 1 2.0 0.003 0.003 85.030 85.030 qs_forces 11 3.9 0.001 0.001 84.993 84.993 qs_energies 11 4.9 0.001 0.001 79.345 79.345 scf_env_do_scf 11 5.9 0.002 0.002 68.749 68.749 velocity_verlet 10 3.0 0.002 0.002 54.418 54.418 scf_env_do_scf_inner_loop 108 6.5 0.012 0.012 54.018 54.018 dbcsr_multiply_generic 2286 12.5 0.139 0.139 23.763 23.763 qs_scf_new_mos 108 7.5 0.001 0.001 21.669 21.669 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.668 21.668 ot_scf_mini 108 9.5 0.002 0.002 20.361 20.361 rebuild_ks_matrix 119 8.3 0.001 0.001 20.103 20.103 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.011 20.102 20.102 qs_ks_update_qs_env 119 7.6 0.001 0.001 18.622 18.622 qs_rho_update_rho_low 119 7.7 0.000 0.000 17.488 17.488 calculate_rho_elec 119 8.7 0.956 0.956 17.487 17.487 make_m2s 4572 13.5 0.041 0.041 14.990 14.990 init_scf_loop 11 6.9 0.000 0.000 14.599 14.599 grid_collocate_task_list 119 9.7 13.300 13.300 13.300 13.300 ot_mini 108 10.5 0.001 0.001 13.228 13.228 sum_up_and_integrate 119 10.3 0.001 0.001 11.918 11.918 integrate_v_rspace 119 11.3 0.086 0.086 11.860 11.860 prepare_preconditioner 11 7.9 0.000 0.000 11.260 11.260 make_preconditioner 11 8.9 0.000 0.000 11.260 11.260 make_images 4572 14.5 1.857 1.857 10.763 10.763 make_full_inverse_cholesky 11 9.9 0.028 0.028 9.787 9.787 grid_integrate_task_list 119 12.3 9.717 9.717 9.717 9.717 hybrid_alltoall_any 4725 16.4 6.891 6.891 7.280 7.280 ot_diis_step 108 11.5 0.003 0.003 7.052 7.052 make_images_data 4572 15.5 0.032 0.032 6.995 6.995 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 6.794 6.794 apply_single 119 13.6 0.000 0.000 6.794 6.794 qs_ot_get_derivative 108 11.5 0.001 0.001 6.165 6.165 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 5.992 5.992 fft_wrap_pw1pw2 1201 11.6 0.009 0.009 5.847 5.847 multiply_cannon 2286 13.5 0.247 0.247 5.427 5.427 multiply_cannon_loop 2286 14.5 0.043 0.043 4.966 4.966 fft_wrap_pw1pw2_140 487 12.2 0.870 0.870 4.963 4.963 multiply_cannon_multrec 2286 15.5 4.867 4.867 4.922 4.922 dbcsr_make_dense_low 5837 15.5 0.029 0.029 4.589 4.589 make_dense_data 5837 16.5 4.018 4.018 4.547 4.547 dbcsr_complete_redistribute 329 12.2 1.852 1.852 4.338 4.338 init_scf_run 11 5.9 0.003 0.003 3.965 3.965 scf_env_initial_rho_setup 11 6.9 0.002 0.002 3.962 3.962 dbcsr_make_images_dense 3978 14.8 0.014 0.014 3.879 3.879 copy_dbcsr_to_fm 153 11.3 0.002 0.002 3.630 3.630 wfi_extrapolate 11 7.9 0.001 0.001 3.415 3.415 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.372 3.372 density_rs2pw 119 9.7 0.003 0.003 3.231 3.231 dbcsr_copy 2102 12.0 0.215 0.215 3.069 3.069 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.997 2.997 qs_create_task_list 11 7.9 0.000 0.000 2.973 2.973 generate_qs_task_list 11 8.9 1.897 1.897 2.973 2.973 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 2.868 2.868 dbcsr_copy_into_existing 22 7.9 2.844 2.844 2.845 2.845 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.778 2.778 qs_ot_get_p 119 10.4 0.001 0.001 2.723 2.723 cp_fm_cholesky_decompose 22 10.9 2.670 2.670 2.670 2.670 cp_fm_cholesky_invert 11 10.9 2.580 2.580 2.580 2.580 fft3d_s 1202 13.6 2.520 2.520 2.524 2.524 dbcsr_data_release 278921 16.0 2.465 2.465 2.465 2.465 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.260 2.260 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.222 2.222 dbcsr_finalize 5048 13.8 0.108 0.108 2.104 2.104 potential_pw2rs 119 12.3 0.043 0.043 2.057 2.057 dbcsr_dot 1205 11.9 1.987 1.987 1.995 1.995 pw_poisson_solve 119 10.3 0.001 0.001 1.851 1.851 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.844 1.844 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.747 1.747 ------------------------------------------------------------------------------- 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 0.021 46.145 46.146 qs_mol_dyn_low 1 2.0 0.003 0.003 46.018 46.022 qs_forces 11 3.9 0.002 0.002 45.982 45.983 qs_energies 11 4.9 0.001 0.001 43.106 43.109 scf_env_do_scf 11 5.9 0.000 0.002 39.652 39.653 scf_env_do_scf_inner_loop 108 6.5 0.002 0.018 36.262 36.263 velocity_verlet 10 3.0 0.001 0.003 27.949 27.950 rebuild_ks_matrix 119 8.3 0.000 0.000 16.953 17.012 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.016 16.953 17.011 dbcsr_multiply_generic 2286 12.5 0.067 0.070 15.130 15.232 qs_ks_update_qs_env 119 7.6 0.001 0.001 15.062 15.118 sum_up_and_integrate 119 10.3 0.002 0.002 12.148 12.178 integrate_v_rspace 119 11.3 0.004 0.004 12.125 12.159 qs_scf_new_mos 108 7.5 0.001 0.001 11.937 11.999 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.936 11.998 qs_rho_update_rho_low 119 7.7 0.001 0.001 11.939 11.948 calculate_rho_elec 119 8.7 0.030 0.031 11.938 11.947 multiply_cannon 2286 13.5 0.133 0.145 11.526 11.747 ot_scf_mini 108 9.5 0.002 0.002 11.293 11.354 multiply_cannon_loop 2286 14.5 0.091 0.099 10.977 11.236 mp_waitall_1 158411 16.6 9.266 9.738 9.266 9.738 grid_integrate_task_list 119 12.3 7.848 8.059 7.848 8.059 grid_collocate_task_list 119 9.7 7.805 8.056 7.805 8.056 multiply_cannon_metrocomm3 18288 15.5 0.040 0.043 7.060 7.388 ot_mini 108 10.5 0.001 0.001 6.631 6.705 density_rs2pw 119 9.7 0.005 0.009 3.703 4.076 potential_pw2rs 119 12.3 0.006 0.007 3.691 3.713 multiply_cannon_multrec 18288 15.5 3.533 3.677 3.543 3.687 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.499 3.553 apply_single 119 13.6 0.000 0.000 3.499 3.552 init_scf_loop 11 6.9 0.000 0.000 3.373 3.373 ot_diis_step 108 11.5 0.003 0.003 3.371 3.371 qs_ot_get_derivative 108 11.5 0.001 0.001 3.240 3.301 fft_wrap_pw1pw2 1201 11.6 0.018 0.020 3.129 3.165 transfer_pw2rs 487 13.2 0.006 0.007 2.791 2.795 fft_wrap_pw1pw2_140 487 12.2 0.158 0.170 2.602 2.713 make_m2s 4572 13.5 0.040 0.045 2.625 2.692 transfer_rs2pw 487 10.6 0.007 0.009 2.214 2.610 init_scf_run 11 5.9 0.000 0.004 2.491 2.491 scf_env_initial_rho_setup 11 6.9 0.000 0.004 2.491 2.491 make_images 4572 14.5 0.096 0.099 2.328 2.399 fft3d_ps 1201 13.6 1.088 1.169 2.295 2.369 wfi_extrapolate 11 7.9 0.001 0.001 2.284 2.284 mp_waitany 9880 13.7 1.650 2.166 1.650 2.166 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.045 2.052 transfer_rs2pw_140 130 11.5 0.218 0.255 1.126 1.523 make_images_data 4572 15.5 0.035 0.040 1.362 1.499 transfer_pw2rs_140 130 13.9 0.415 0.481 1.447 1.484 qs_ot_get_p 119 10.4 0.001 0.001 1.403 1.479 prepare_preconditioner 11 7.9 0.000 0.000 1.460 1.477 make_preconditioner 11 8.9 0.000 0.000 1.460 1.477 hybrid_alltoall_any 4725 16.4 0.067 0.220 1.221 1.359 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.334 1.347 mp_alltoall_d11v 2130 13.8 0.908 1.168 0.908 1.168 transfer_pw2rs_50 119 14.3 0.312 0.369 1.035 1.111 mp_alltoall_z22v 1201 15.6 0.966 1.072 0.966 1.072 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.044 1.045 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 0.989 1.027 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.938 0.965 ------------------------------------------------------------------------------- Plot: name="H2O-64_timings_32omp", title="Timings of H2O-64 with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32omp", name="rest", label="rest", y=46.812999999999995, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=13.3, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=9.717, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=6.891, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.867, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="make_dense_data", label="make_dense_data", y=4.018, 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=15.976000000000003, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.805, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.848, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.067, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=3.533, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="make_dense_data", label="make_dense_data", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=9.266, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=1.65, 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 0.030 0.030 107.279 107.279 qs_mol_dyn_low 1 2.0 0.002 0.002 106.695 106.695 qs_forces 11 3.9 0.001 0.001 106.660 106.660 qs_energies 11 4.9 0.001 0.001 99.436 99.436 scf_env_do_scf 11 5.9 0.001 0.001 86.804 86.804 scf_env_do_scf_inner_loop 96 6.5 0.009 0.009 70.820 70.820 velocity_verlet 10 3.0 0.002 0.002 69.147 69.147 rebuild_ks_matrix 107 8.3 0.001 0.001 32.272 32.272 qs_ks_build_kohn_sham_matrix 107 9.3 0.010 0.010 32.272 32.272 qs_rho_update_rho_low 107 7.7 0.000 0.000 29.179 29.179 calculate_rho_elec 107 8.7 0.861 0.861 29.178 29.178 qs_ks_update_qs_env 107 7.6 0.001 0.001 29.090 29.090 grid_collocate_task_list 107 9.7 25.119 25.119 25.119 25.119 sum_up_and_integrate 107 10.3 0.001 0.001 24.311 24.311 integrate_v_rspace 107 11.3 0.089 0.089 24.245 24.245 grid_integrate_task_list 107 12.3 21.955 21.955 21.955 21.955 dbcsr_multiply_generic 1966 12.4 0.134 0.134 21.749 21.749 qs_scf_new_mos 96 7.5 0.001 0.001 19.146 19.146 qs_scf_loop_do_ot 96 8.5 0.000 0.000 19.145 19.145 ot_scf_mini 96 9.5 0.001 0.001 17.951 17.951 init_scf_loop 11 6.9 0.000 0.000 15.845 15.845 make_m2s 3932 13.4 0.035 0.035 13.694 13.694 ot_mini 96 10.5 0.001 0.001 11.715 11.715 prepare_preconditioner 11 7.9 0.000 0.000 11.463 11.463 make_preconditioner 11 8.9 0.000 0.000 11.463 11.463 make_full_inverse_cholesky 11 9.9 0.037 0.037 10.003 10.003 make_images 3932 14.4 1.699 1.699 9.857 9.857 hybrid_alltoall_any 4079 16.3 6.208 6.208 6.591 6.591 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.452 6.452 make_images_data 3932 15.4 0.028 0.028 6.302 6.302 ot_diis_step 96 11.5 0.003 0.003 6.132 6.132 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 6.096 6.096 apply_single 107 13.6 0.000 0.000 6.096 6.096 fft_wrap_pw1pw2 1081 11.6 0.008 0.008 6.081 6.081 qs_ot_get_derivative 96 11.5 0.001 0.001 5.573 5.573 init_scf_run 11 5.9 0.002 0.002 5.541 5.541 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.540 5.540 fft_wrap_pw1pw2_140 439 12.2 1.101 1.101 5.165 5.165 multiply_cannon 1966 13.4 0.188 0.188 5.038 5.038 wfi_extrapolate 11 7.9 0.001 0.001 4.939 4.939 multiply_cannon_loop 1966 14.4 0.034 0.034 4.676 4.676 multiply_cannon_multrec 1966 15.4 4.592 4.592 4.641 4.641 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.351 4.351 dbcsr_complete_redistribute 317 12.2 1.852 1.852 4.151 4.151 dbcsr_make_dense_low 4961 15.5 0.024 0.024 4.134 4.134 make_dense_data 4961 16.5 3.575 3.575 4.099 4.099 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.959 3.959 dbcsr_make_images_dense 3386 14.7 0.012 0.012 3.550 3.550 copy_dbcsr_to_fm 147 11.2 0.002 0.002 3.539 3.539 qs_create_task_list 11 7.9 0.000 0.000 3.538 3.538 generate_qs_task_list 11 8.9 2.481 2.481 3.538 3.538 density_rs2pw 107 9.7 0.003 0.003 3.198 3.198 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 3.024 3.024 dbcsr_copy 1855 11.9 0.177 0.177 2.954 2.954 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 2.871 2.871 dbcsr_copy_into_existing 22 7.9 2.768 2.768 2.768 2.768 cp_fm_cholesky_decompose 22 10.9 2.704 2.704 2.704 2.704 cp_fm_cholesky_invert 11 10.9 2.649 2.649 2.649 2.649 dbcsr_data_release 237968 15.9 2.558 2.558 2.558 2.558 fft3d_s 1082 13.6 2.537 2.537 2.541 2.541 qs_ot_get_p 107 10.4 0.001 0.001 2.374 2.374 potential_pw2rs 107 12.3 0.039 0.039 2.202 2.202 ------------------------------------------------------------------------------- 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 0.010 0.013 68.259 68.261 qs_mol_dyn_low 1 2.0 0.003 0.003 68.131 68.135 qs_forces 11 3.9 0.002 0.002 68.096 68.098 qs_energies 11 4.9 0.001 0.001 63.689 63.692 scf_env_do_scf 11 5.9 0.000 0.002 58.892 58.894 scf_env_do_scf_inner_loop 96 6.5 0.002 0.019 54.093 54.095 velocity_verlet 10 3.0 0.001 0.003 41.597 41.599 rebuild_ks_matrix 107 8.3 0.000 0.000 28.864 28.921 qs_ks_build_kohn_sham_matrix 107 9.3 0.013 0.016 28.864 28.920 qs_ks_update_qs_env 107 7.6 0.001 0.001 25.425 25.480 sum_up_and_integrate 107 10.3 0.002 0.002 24.772 24.793 integrate_v_rspace 107 11.3 0.003 0.004 24.750 24.774 qs_rho_update_rho_low 107 7.7 0.000 0.001 23.841 23.850 calculate_rho_elec 107 8.7 0.027 0.028 23.841 23.850 grid_integrate_task_list 107 12.3 20.562 20.905 20.562 20.905 grid_collocate_task_list 107 9.7 19.954 20.304 19.954 20.304 dbcsr_multiply_generic 1966 12.4 0.059 0.064 12.971 13.116 qs_scf_new_mos 96 7.5 0.001 0.001 10.203 10.264 qs_scf_loop_do_ot 96 8.5 0.001 0.001 10.202 10.263 multiply_cannon 1966 13.4 0.118 0.143 9.772 10.179 ot_scf_mini 96 9.5 0.001 0.002 9.639 9.699 multiply_cannon_loop 1966 14.4 0.084 0.090 9.262 9.550 mp_waitall_1 136719 16.5 7.521 7.828 7.521 7.828 multiply_cannon_metrocomm3 15728 15.4 0.037 0.040 5.723 6.085 ot_mini 96 10.5 0.001 0.001 5.694 5.761 init_scf_loop 11 6.9 0.000 0.000 4.780 4.781 density_rs2pw 107 9.7 0.004 0.005 3.513 4.099 init_scf_run 11 5.9 0.000 0.005 3.774 3.779 scf_env_initial_rho_setup 11 6.9 0.000 0.004 3.774 3.778 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.586 3.593 wfi_extrapolate 11 7.9 0.001 0.001 3.451 3.451 multiply_cannon_multrec 15728 15.4 3.188 3.411 3.197 3.421 potential_pw2rs 107 12.3 0.006 0.008 3.131 3.141 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.991 3.057 apply_single 107 13.6 0.000 0.000 2.991 3.057 qs_ot_get_derivative 96 11.5 0.001 0.001 2.815 2.875 ot_diis_step 96 11.5 0.003 0.003 2.856 2.857 transfer_rs2pw 439 10.6 0.006 0.006 2.213 2.797 fft_wrap_pw1pw2 1081 11.6 0.017 0.018 2.743 2.775 mp_waitany 8968 13.7 1.826 2.419 1.826 2.419 transfer_pw2rs 439 13.2 0.005 0.006 2.371 2.375 fft_wrap_pw1pw2_140 439 12.2 0.138 0.145 2.292 2.350 make_m2s 3932 13.4 0.035 0.040 2.276 2.340 make_images 3932 14.4 0.085 0.089 2.012 2.084 fft3d_ps 1081 13.6 0.954 1.025 2.007 2.074 transfer_rs2pw_140 118 11.5 0.178 0.209 1.357 1.944 mp_alltoall_d11v 1998 13.7 1.338 1.823 1.338 1.823 prepare_preconditioner 11 7.9 0.000 0.000 1.505 1.528 make_preconditioner 11 8.9 0.000 0.000 1.504 1.528 rs_gather_matrices 107 12.3 0.069 0.079 1.014 1.485 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.384 1.404 ------------------------------------------------------------------------------- Plot: name="H2O-64_nonortho_timings_32omp", title="Timings of H2O-64_nonortho with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="rest", label="rest", y=45.83, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=25.119, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.955, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=6.208, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.592, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="make_dense_data", label="make_dense_data", y=3.575, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=15.207999999999998, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=19.954, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=20.562, 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=3.188, 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=1.826, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.521, 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 0.246 0.246 122.126 122.126 qs_energies 1 2.0 0.000 0.000 121.251 121.251 scf_env_do_scf 1 3.0 0.000 0.000 120.045 120.045 qs_ks_update_qs_env 8 5.0 0.000 0.000 114.479 114.479 rebuild_ks_matrix 7 6.0 0.000 0.000 114.401 114.401 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 114.401 114.401 hfx_ks_matrix 7 8.0 0.000 0.000 104.843 104.843 integrate_four_center 7 9.0 0.741 0.741 104.803 104.803 integrate_four_center_main 7 10.0 0.939 0.939 92.427 92.427 integrate_four_center_bin 444 11.0 91.488 91.488 91.488 91.488 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 67.486 67.486 init_scf_loop 1 4.0 0.000 0.000 52.546 52.546 integrate_four_center_load 7 10.0 0.001 0.001 11.430 11.430 hfx_load_balance 1 11.0 0.001 0.001 11.429 11.429 hfx_load_balance_count 1 12.0 5.707 5.707 5.707 5.707 hfx_load_balance_bin 1 12.0 5.706 5.706 5.706 5.706 qs_vxc_create 14 8.0 0.000 0.000 3.736 3.736 xc_vxc_pw_create 14 9.0 0.142 0.142 3.736 3.736 fft_wrap_pw1pw2 237 10.7 0.003 0.003 2.916 2.916 fft_wrap_pw1pw2_140 150 12.1 0.915 0.915 2.798 2.798 calculate_rho_elec 15 7.4 0.119 0.119 2.615 2.615 ------------------------------------------------------------------------------- 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 0.199 0.206 117.212 117.215 qs_energies 1 2.0 0.000 0.000 116.834 116.840 scf_env_do_scf 1 3.0 0.000 0.000 116.521 116.524 qs_ks_update_qs_env 8 5.0 0.000 0.000 114.361 114.364 rebuild_ks_matrix 7 6.0 0.000 0.000 114.353 114.356 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 114.353 114.356 hfx_ks_matrix 7 8.0 0.000 0.000 109.418 109.423 integrate_four_center 7 9.0 0.050 0.252 109.409 109.414 integrate_four_center_main 7 10.0 0.003 0.003 89.266 97.160 integrate_four_center_bin 448 11.0 89.263 97.157 89.263 97.157 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 67.533 67.535 init_scf_loop 1 4.0 0.000 0.000 48.987 48.988 mp_sync 56 11.2 7.917 13.881 7.917 13.881 integrate_four_center_load 7 10.0 0.000 0.000 11.645 11.646 hfx_load_balance 1 11.0 0.001 0.001 11.645 11.646 hfx_load_balance_bin 1 12.0 5.730 5.858 5.730 5.858 hfx_load_balance_count 1 12.0 5.641 5.784 5.641 5.784 ------------------------------------------------------------------------------- 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=17.125, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=91.488, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.707, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.706, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_main", label="integrate_four_center_main", y=0.939, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.915, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="CP2K", label="CP2K", y=0.246, 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=8.459000000000003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=89.263, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.641, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.73, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_main", label="integrate_four_center_main", y=0.003, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="fft_wrap_pw1pw2_140", label="fft_wrap_pw1pw2_140", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="CP2K", label="CP2K", y=0.199, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=7.917, 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 0.010 0.010 72.173 72.173 qs_energies 1 2.0 0.000 0.000 71.816 71.816 mp2_main 1 3.0 0.000 0.000 68.950 68.950 mp2_gpw_main 1 4.0 0.000 0.000 68.849 68.849 rpa_ri_compute_en 1 5.0 0.000 0.000 65.724 65.724 rpa_num_int 1 6.0 0.046 0.046 65.715 65.715 compute_mat_P_omega 1 7.0 0.003 0.003 55.528 55.528 compute_mat_P_omega_contract 10 8.0 8.045 8.045 55.345 55.345 dbt_total 2336 9.6 0.014 0.014 43.522 43.522 dbt_contract 787 11.0 0.061 0.061 36.621 36.621 dbt_tas_total 1149 12.2 0.272 0.272 35.168 35.168 dbt_tas_multiply 807 12.1 0.002 0.002 34.219 34.219 dbt_tas_dbm 807 14.1 0.003 0.003 29.033 29.033 dbm_multiply 807 16.1 29.023 29.023 29.023 29.023 dbt_tas_mm_1N 524 15.1 0.002 0.002 20.865 20.865 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 18.959 18.959 compute_mat_P_omega_calc_M_occ 250 9.0 8.073 8.073 15.646 15.646 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.616 7.616 dbt_tas_mm_2 251 15.0 0.001 0.001 6.767 6.767 dbt_copy 1103 10.7 0.101 0.101 5.934 5.934 compute_QP_energies 1 7.0 0.000 0.000 5.041 5.041 compute_self_energy_cubic_gw 1 8.0 0.143 0.143 5.040 5.040 contract_cubic_gw 21 9.0 0.000 0.000 3.685 3.685 dbm_reserve_blocks 3628 15.3 3.592 3.592 3.592 3.592 dbt_tas_reserve_blocks_index 3261 14.3 0.101 0.101 3.591 3.591 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 3.114 3.114 scf_env_do_scf 1 3.0 0.000 0.000 2.760 2.760 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 2.760 2.760 dbt_reserve_blocks_index 2280 13.1 0.054 0.054 2.754 2.754 dbt_reserve_blocks_index_array 2222 12.2 0.010 0.010 2.708 2.708 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.527 2.527 dbt_crop 1042 12.0 1.406 1.406 2.263 2.263 dbt_tas_copy 574 11.4 1.348 1.348 2.192 2.192 dbt_reshape 278 11.9 1.101 1.101 1.999 1.999 dbt_tas_reshape 367 15.0 0.007 0.007 1.624 1.624 cp_fm_cholesky_decompose 14 8.1 1.607 1.607 1.607 1.607 convert_to_new_pgrid 2421 14.1 0.049 0.049 1.562 1.562 dbm_copy 1614 15.1 1.513 1.513 1.513 1.513 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 1.463 1.463 compute_Erpa_by_freq_int 10 8.0 0.001 0.001 1.457 1.457 ------------------------------------------------------------------------------- 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 0.010 33.658 33.661 qs_energies 1 2.0 0.000 0.000 33.564 33.571 mp2_main 1 3.0 0.000 0.001 32.677 32.684 mp2_gpw_main 1 4.0 0.000 0.000 32.585 32.592 rpa_ri_compute_en 1 5.0 0.000 0.000 31.455 31.462 rpa_num_int 1 6.0 0.047 0.051 31.455 31.462 dbt_total 2336 9.6 0.014 0.015 27.692 27.697 compute_mat_P_omega 1 7.0 0.001 0.005 26.072 26.093 compute_mat_P_omega_contract 10 8.0 0.388 0.409 25.881 25.885 dbt_contract 787 11.0 0.033 0.039 20.554 20.608 dbt_tas_total 1149 12.2 0.077 0.087 18.201 18.208 dbt_tas_multiply 807 12.1 0.002 0.002 18.175 18.182 dbt_tas_dbm 807 14.1 0.003 0.003 12.744 12.749 dbm_multiply 807 16.1 9.412 10.152 9.412 10.152 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.052 8.056 compute_mat_P_omega_calc_M_occ 250 9.0 0.378 0.395 7.654 7.656 mp_sync 8688 11.6 6.300 7.550 6.300 7.550 dbt_copy 1149 10.8 0.019 0.020 5.882 6.243 dbt_reshape 1136 11.8 2.129 2.301 5.433 5.782 dbt_tas_mm_2 251 15.0 0.001 0.002 5.760 5.764 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.040 5.040 dbt_tas_mm_1N 524 15.1 0.001 0.001 4.429 5.022 compute_QP_energies 1 7.0 0.000 0.000 3.451 3.452 compute_self_energy_cubic_gw 1 8.0 0.006 0.008 3.447 3.451 mp_waitall_2 3812 15.3 2.794 2.981 2.794 2.981 dbt_communicate_buffer 1136 12.8 0.052 0.056 2.612 2.764 contract_cubic_gw 21 9.0 0.000 0.000 2.629 2.629 dbm_reserve_blocks 3752 15.4 1.648 1.904 1.648 1.904 dbt_reserve_blocks_index 2887 13.1 0.066 0.069 1.636 1.894 dbt_reserve_blocks_index_array 2829 12.2 0.009 0.011 1.625 1.880 dbt_tas_reserve_blocks_index 3347 14.5 0.065 0.068 1.606 1.862 dbt_crop 1042 12.0 0.812 0.890 1.300 1.480 convert_to_new_pgrid 2421 14.1 0.022 0.027 1.038 1.195 dbm_copy 1608 15.1 1.010 1.169 1.010 1.169 mp2_ri_gpw_compute_in 1 5.0 0.003 0.004 1.118 1.119 dbt_tas_replicate 405 14.1 0.488 0.631 1.021 1.067 parallel_gemm_fm 105 8.4 0.000 0.000 1.015 1.032 parallel_gemm_fm_cosma 105 9.4 1.015 1.032 1.015 1.032 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 0.989 0.990 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 0.922 0.924 compute_W_cubic_GW 10 7.0 0.001 0.001 0.845 0.858 scf_env_do_scf 1 3.0 0.000 0.000 0.852 0.852 scf_env_do_scf_inner_loop 17 4.0 0.000 0.002 0.852 0.852 mp_sum_l 6165 12.9 0.568 0.752 0.568 0.752 mp_max_i 2039 9.6 0.577 0.748 0.577 0.748 dbm_add 807 14.1 0.639 0.706 0.639 0.706 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 0.681 0.682 ------------------------------------------------------------------------------- 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=20.732, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=29.023, 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=8.073, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.045, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=3.592, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=1.607, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=1.101, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_waitall_2", label="mp_waitall_2", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_32mpi", title="Timings of GW_PBE_4benzene with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="rest", label="rest", y=10.609000000000002, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.412, 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=0.378, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=0.388, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.648, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.129, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.794, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=6.3, 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 0.017 0.017 207.199 207.199 qs_forces 1 2.0 0.000 0.000 206.667 206.667 rebuild_ks_matrix 7 6.6 0.000 0.000 205.373 205.373 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 205.373 205.373 hfx_ks_matrix 7 8.6 0.000 0.000 203.187 203.187 hfx_ri_update_ks 7 9.6 0.000 0.000 161.604 161.604 hfx_ri_update_ks_Pmat 7 10.6 30.654 30.654 161.585 161.585 dbt_total 849 11.0 0.005 0.005 151.411 151.411 qs_energies 1 3.0 0.000 0.000 143.928 143.928 scf_env_do_scf 1 4.0 0.000 0.000 143.628 143.628 qs_ks_update_qs_env 8 6.0 0.000 0.000 142.681 142.681 dbt_contract 207 12.4 0.040 0.040 134.522 134.522 dbt_tas_total 369 13.4 1.048 1.048 133.205 133.205 dbt_tas_multiply 216 13.5 0.001 0.001 130.262 130.262 dbt_tas_dbm 216 15.5 0.001 0.001 122.275 122.275 dbm_multiply 216 17.5 122.272 122.272 122.272 122.272 hfx_ri_update_ks_Pmat_KS 63 11.6 0.000 0.000 103.522 103.522 dbt_tas_mm_2 91 16.5 0.001 0.001 98.350 98.350 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 89.307 89.307 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 62.700 62.700 init_scf_loop 2 5.0 0.000 0.000 54.319 54.319 hfx_ri_update_forces 1 7.0 1.496 1.496 41.458 41.458 hfx_ri_forces_Pmat_3c 1 8.0 4.130 4.130 25.994 25.994 dbt_tas_mm_3T 77 17.1 0.000 0.000 14.913 14.913 dbt_copy 423 11.8 0.034 0.034 13.939 13.939 precalc_derivatives 1 8.0 2.187 2.187 12.069 12.069 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 10.651 10.651 dbt_reshape 132 13.2 6.406 6.406 9.998 9.998 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 9.162 9.162 dbt_tas_mm_3N 37 15.4 0.000 0.000 8.444 8.444 build_3c_derivatives 3 9.0 2.272 2.272 6.830 6.830 dbt_tas_reserve_blocks_index 1323 15.4 0.179 0.179 5.927 5.927 dbm_reserve_blocks 1491 16.2 5.915 5.915 5.915 5.915 dbt_reserve_blocks_index 846 14.4 0.087 0.087 4.694 4.694 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 4.628 4.628 dbt_reserve_blocks_index_array 816 13.5 0.007 0.007 4.616 4.616 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-HFX_H2O-32_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.012 46.801 46.803 qs_forces 1 2.0 0.000 0.000 46.649 46.649 rebuild_ks_matrix 7 6.6 0.000 0.000 45.906 45.911 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 45.906 45.911 hfx_ks_matrix 7 8.6 0.000 0.000 44.961 44.985 dbt_total 849 11.0 0.006 0.006 40.088 40.095 dbt_contract 207 12.4 0.022 0.032 31.535 31.587 dbt_tas_total 369 13.4 0.749 0.924 27.693 27.695 dbt_tas_multiply 216 13.5 0.001 0.001 27.141 27.147 hfx_ri_update_ks 7 9.6 0.000 0.000 24.800 24.801 hfx_ri_update_ks_Pmat 7 10.6 1.204 1.276 24.781 24.792 qs_energies 1 3.0 0.000 0.000 23.389 23.389 scf_env_do_scf 1 4.0 0.000 0.001 23.257 23.257 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 23.246 23.251 qs_ks_update_qs_env 8 6.0 0.000 0.000 22.661 22.662 hfx_ri_update_forces 1 7.0 0.054 0.084 20.160 20.184 dbt_tas_dbm 216 15.5 0.001 0.001 19.622 19.624 dbm_multiply 216 17.5 17.017 17.932 17.017 17.932 hfx_ri_forces_Pmat_3c 1 8.0 0.154 0.165 15.322 15.334 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 13.243 13.243 hfx_ri_update_ks_Pmat_KS 63 11.6 0.000 0.000 11.931 11.931 init_scf_loop 2 5.0 0.000 0.000 10.013 10.013 dbt_tas_mm_2 91 16.5 0.001 0.001 8.344 8.346 dbt_copy 539 12.5 0.011 0.012 7.146 7.343 mp_sync 2901 12.8 5.586 7.060 5.586 7.060 dbt_reshape 393 13.9 2.599 2.695 5.334 5.466 dbt_tas_mm_3N 37 15.4 0.000 0.000 4.850 5.338 dbt_tas_mm_3T 77 17.1 0.000 0.000 4.428 4.785 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 4.304 4.304 precalc_derivatives 1 8.0 0.088 0.096 3.506 3.506 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.055 3.056 mp_waitall_2 1318 16.2 2.770 2.899 2.770 2.899 dbm_reserve_blocks 1641 16.6 2.615 2.872 2.615 2.872 dbt_tas_reserve_blocks_index 1471 15.8 0.130 0.136 2.490 2.740 dbt_crop 372 13.7 1.517 1.565 2.147 2.255 dbt_reserve_blocks_index 1107 14.8 0.099 0.103 2.046 2.221 dbt_reserve_blocks_index_array 1077 13.9 0.005 0.006 2.022 2.198 dbt_communicate_buffer 393 14.9 0.012 0.016 1.912 2.006 build_3c_derivatives 3 9.0 0.188 0.206 1.893 1.911 convert_to_new_pgrid 648 15.5 0.030 0.073 1.632 1.851 mp_sum_l 6385 13.7 1.370 1.701 1.370 1.701 dbm_copy 452 16.3 1.468 1.688 1.468 1.688 dbt_tas_replicate 170 15.1 0.602 0.638 1.565 1.625 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 1.560 1.565 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 1.290 1.290 dbt_tas_copy 146 12.6 0.611 0.647 1.117 1.221 mp_cart_create 2041 16.9 0.874 1.056 0.876 1.058 dbt_tas_communicate_buffer 370 16.3 0.012 0.012 0.934 1.018 dbt_pgrid_create_expert 659 15.3 0.001 0.001 0.789 0.967 ------------------------------------------------------------------------------- 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=37.822, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=122.272, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=30.654, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_reshape", label="dbt_reshape", y=6.406, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=5.915, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=4.13, 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=14.856000000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=17.017, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.204, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_reshape", label="dbt_reshape", y=2.599, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=2.615, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=0.154, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.77, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=5.586, 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 0.011 0.011 170.332 170.332 qs_energies 1 2.0 0.000 0.000 170.156 170.156 mp2_main 1 3.0 0.000 0.000 165.880 165.880 mp2_gpw_main 1 4.0 0.001 0.001 165.520 165.520 mp2_ri_gpw_compute_in 1 5.0 0.616 0.616 120.521 120.521 mp2_ri_gpw_compute_in_loop 1 6.0 0.009 0.009 112.206 112.206 mp2_eri_3c_integrate_gpw 2656 7.0 0.014 0.014 76.599 76.599 integrate_v_rspace 2666 8.0 0.635 0.635 63.019 63.019 grid_integrate_task_list 2666 9.0 60.347 60.347 60.347 60.347 mp2_ri_gpw_compute_en 1 5.0 0.131 0.131 44.979 44.979 mp2_ri_gpw_compute_en_RI_loop 1 6.0 10.228 10.228 42.285 42.285 dbcsr_multiply_generic 5322 8.0 0.186 0.186 29.269 29.269 ao_to_mo_and_store_B_mult_1 2656 7.0 0.010 0.010 29.253 29.253 mp2_ri_gpw_compute_en_expansio 2080 7.0 1.995 1.995 24.687 24.687 local_gemm 2080 8.0 22.692 22.692 22.692 22.692 make_m2s 10644 9.0 0.056 0.056 16.690 16.690 make_images 10644 10.0 3.546 3.546 16.201 16.201 hybrid_alltoall_any 13323 11.6 11.334 11.334 11.633 11.633 make_images_data 10644 11.0 0.071 0.071 11.530 11.530 fft_wrap_pw1pw2 53228 10.4 0.112 0.112 11.036 11.036 multiply_cannon 5322 9.0 0.552 0.552 10.785 10.785 collocate_function 2656 8.0 6.754 6.754 10.495 10.495 multiply_cannon_loop 5322 10.0 0.196 0.196 9.498 9.498 fft_wrap_pw1pw2_20 21271 11.4 0.641 0.641 7.782 7.782 get_2c_integrals 1 6.0 0.000 0.000 7.698 7.698 multiply_cannon_multrec 5322 11.0 7.514 7.514 7.555 7.555 compute_2c_integrals 1 7.0 0.005 0.005 7.203 7.203 compute_2c_integrals_loop_lm 1 8.0 0.011 0.011 7.192 7.192 mp2_eri_2c_integrate_gpw 1 9.0 0.737 0.737 7.180 7.180 fft3d_s 53229 12.4 6.694 6.694 6.718 6.718 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.672 2.672 6.246 6.246 mp2_ri_gpw_compute_en_ener 2080 7.0 5.361 5.361 5.361 5.361 copy_dbcsr_to_fm 2679 8.0 0.029 0.029 4.108 4.108 potential_pw2rs 5322 10.0 0.141 0.141 3.992 3.992 scf_env_do_scf 1 3.0 0.000 0.000 3.889 3.889 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 3.889 3.889 ------------------------------------------------------------------------------- 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 0.005 0.012 34.554 34.555 qs_energies 1 2.0 0.000 0.000 34.447 34.448 mp2_main 1 3.0 0.000 0.000 32.641 32.642 mp2_gpw_main 1 4.0 0.001 0.001 32.540 32.541 mp2_ri_gpw_compute_en 1 5.0 0.196 0.205 16.792 16.978 mp2_ri_gpw_compute_in 1 5.0 0.052 0.053 15.682 15.846 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.742 1.925 15.802 15.814 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 14.540 14.706 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 12.594 12.789 integrate_v_rspace 93 8.1 0.098 0.107 12.563 12.744 grid_integrate_task_list 93 9.1 12.312 12.493 12.312 12.493 mp2_ri_gpw_compute_en_expansio 65 7.0 0.111 0.123 11.019 11.253 local_gemm 65 8.0 10.907 11.142 10.907 11.142 mp2_ri_gpw_compute_en_comm 17 7.0 0.090 0.112 2.667 3.081 mp_sendrecv_dm3 1054 8.0 2.078 2.501 2.078 2.501 dbcsr_multiply_generic 176 8.0 0.007 0.007 1.659 1.768 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.646 1.757 scf_env_do_scf 1 3.0 0.000 0.000 1.703 1.704 scf_env_do_scf_inner_loop 10 4.0 0.000 0.001 1.703 1.704 get_2c_integrals 1 6.0 0.004 0.008 1.070 1.099 multiply_cannon 176 9.0 0.016 0.018 1.005 1.047 multiply_cannon_loop 176 10.0 0.002 0.002 0.955 0.997 multiply_cannon_multrec 246 11.0 0.826 0.855 0.831 0.859 qs_scf_new_mos 10 5.0 0.000 0.000 0.852 0.856 eigensolver 11 5.8 0.001 0.001 0.806 0.807 compute_2c_integrals 1 7.0 0.003 0.004 0.780 0.789 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 0.650 0.719 mp2_eri_2c_integrate_gpw 1 9.0 0.189 0.215 0.649 0.718 ------------------------------------------------------------------------------- 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=58.217, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=60.347, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="local_gemm", label="local_gemm", y=22.692, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.334, 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=10.228, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=7.514, 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=6.689000000000004, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.312, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="local_gemm", label="local_gemm", y=10.907, 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=1.742, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=0.826, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=2.078, 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 0.167 0.167 117.964 117.964 qs_energies 1 2.0 0.000 0.000 116.583 116.583 scf_env_do_scf 1 3.0 0.000 0.000 110.673 110.673 scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 110.672 110.672 qs_ks_update_qs_env 15 5.0 0.000 0.000 55.381 55.381 rebuild_ks_matrix 15 6.0 0.000 0.000 55.139 55.139 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 55.139 55.139 qs_vxc_create 15 8.0 0.010 0.010 41.190 41.190 qs_scf_new_mos 15 5.0 0.000 0.000 37.330 37.330 calculate_dispersion_nonloc 15 9.0 6.366 6.366 36.085 36.085 fft_wrap_pw1pw2 1086 10.0 0.014 0.014 29.994 29.994 eigensolver 15 6.0 0.002 0.002 27.702 27.702 fft_wrap_pw1pw2_150 765 11.0 8.473 8.473 22.374 22.374 cp_fm_diag_elpa 15 7.0 0.000 0.000 20.240 20.240 cp_fm_diag_elpa_base 15 8.0 18.677 18.677 20.240 20.240 qs_rho_update_rho_low 16 5.0 0.000 0.000 14.205 14.205 calculate_rho_elec 16 6.0 0.237 0.237 14.205 14.205 sum_up_and_integrate 15 8.0 0.000 0.000 12.899 12.899 integrate_v_rspace 15 9.0 0.019 0.019 12.875 12.875 grid_collocate_task_list 16 7.0 12.590 12.590 12.590 12.590 grid_integrate_task_list 15 10.0 12.194 12.194 12.194 12.194 fft3d_s 1087 12.0 9.984 9.984 9.991 9.991 pw_scatter_s 585 12.1 8.183 8.183 8.183 8.183 fft_wrap_pw1pw2_200 197 11.3 1.642 1.642 7.415 7.415 copy_dbcsr_to_fm 16 5.9 0.000 0.000 7.359 7.359 dbcsr_complete_redistribute 46 8.3 2.089 2.089 6.741 6.741 cp_fm_cholesky_restore 45 7.0 5.915 5.915 5.915 5.915 vdW_energy 15 10.0 5.811 5.811 5.811 5.811 xc_vxc_pw_create 15 9.0 0.207 0.207 5.095 5.095 gspace_mixing 14 5.0 0.171 0.171 4.460 4.460 broyden_mixing 14 6.0 3.831 3.831 3.831 3.831 xc_pw_derive 90 11.0 0.000 0.000 3.602 3.602 dbcsr_finalize 159 9.9 0.015 0.015 3.236 3.236 cp_fm_uplo_to_full 30 8.0 3.109 3.109 3.109 3.109 dbcsr_merge_all 91 11.1 0.115 0.115 3.082 3.082 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.934 2.934 calculate_dm_sparse 15 6.0 0.015 0.015 2.748 2.748 cp_dbcsr_plus_fm_fm_t 15 7.0 0.000 0.000 2.640 2.640 xc_pw_divergence 15 10.0 0.000 0.000 2.526 2.526 init_scf_run 1 3.0 0.000 0.000 2.417 2.417 ------------------------------------------------------------------------------- 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 0.012 0.013 51.719 51.720 qs_energies 1 2.0 0.000 0.000 51.460 51.462 scf_env_do_scf 1 3.0 0.000 0.000 47.973 47.975 scf_env_do_scf_inner_loop 15 4.0 0.001 0.004 47.973 47.975 qs_ks_update_qs_env 15 5.0 0.000 0.000 21.402 21.408 rebuild_ks_matrix 15 6.0 0.000 0.000 21.364 21.370 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.003 21.364 21.370 qs_scf_new_mos 15 5.0 0.000 0.000 14.055 14.072 eigensolver 15 6.0 0.001 0.002 13.055 13.097 qs_rho_update_rho_low 16 5.0 0.000 0.000 12.712 12.714 calculate_rho_elec 16 6.0 0.007 0.008 12.712 12.714 sum_up_and_integrate 15 8.0 0.000 0.001 12.449 12.489 integrate_v_rspace 15 9.0 0.001 0.001 12.441 12.483 grid_integrate_task_list 15 10.0 11.635 11.757 11.635 11.757 grid_collocate_task_list 16 7.0 11.316 11.523 11.316 11.523 cp_fm_diag_elpa 15 7.0 0.000 0.000 9.760 9.762 cp_fm_diag_elpa_base 15 8.0 9.646 9.674 9.757 9.759 qs_vxc_create 15 8.0 0.001 0.001 8.539 8.548 calculate_dispersion_nonloc 15 9.0 0.719 0.778 6.790 6.809 fft_wrap_pw1pw2 1086 10.0 0.024 0.026 6.379 6.452 fft3d_ps 1086 12.0 2.107 2.252 4.900 5.069 fft_wrap_pw1pw2_150 765 11.0 0.125 0.134 4.097 4.136 cp_fm_cholesky_restore 45 7.0 3.175 3.241 3.175 3.241 mp_alltoall_z22v 1086 14.0 2.315 2.693 2.315 2.693 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.358 2.358 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.099 2.253 fft_wrap_pw1pw2_200 197 11.3 0.088 0.096 2.142 2.217 xc_vxc_pw_create 15 9.0 0.014 0.018 1.748 1.775 yz_to_x 501 12.9 0.198 0.240 1.452 1.722 density_rs2pw 16 7.0 0.001 0.001 1.265 1.457 x_to_yz 585 13.1 0.254 0.274 1.314 1.419 build_core_ppnl 1 5.0 1.273 1.386 1.273 1.386 transfer_rs2pw 82 8.0 0.001 0.001 1.003 1.361 vdW_energy 15 10.0 1.229 1.278 1.229 1.278 xc_pw_derive 90 11.0 0.001 0.002 1.164 1.239 mp_waitany 520 11.3 0.912 1.236 0.912 1.236 ------------------------------------------------------------------------------- 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=50.131, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=18.677, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=12.59, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=12.194, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=9.984, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=8.473, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=5.915, 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=13.506999999999998, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=9.646, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.316, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.635, 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=0.125, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.175, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=2.315, 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 0.070 0.070 235.453 235.453 qs_energies 1 2.0 0.000 0.000 235.329 235.329 ls_scf 1 3.0 0.000 0.000 234.197 234.197 ls_scf_main 1 4.0 0.001 0.001 229.437 229.437 density_matrix_trs4 11 5.0 0.004 0.004 148.360 148.360 ls_scf_dm_to_ks 11 5.0 0.000 0.000 76.539 76.539 matrix_ls_to_qs 11 6.0 0.000 0.000 73.202 73.202 dbcsr_multiply_generic 185 6.1 0.684 0.684 72.639 72.639 arnoldi_extremal 12 6.1 0.000 0.000 57.772 57.772 arnoldi_normal_ev 12 7.1 0.017 0.017 57.772 57.772 build_subspace 23 8.1 0.063 0.063 56.690 56.690 dbcsr_matrix_vector_mult 652 9.0 0.196 0.196 56.382 56.382 dbcsr_matrix_vector_mult_local 652 10.0 55.063 55.063 55.074 55.074 multiply_cannon 185 7.1 0.196 0.196 40.600 40.600 dbcsr_complete_redistribute 23 7.5 28.330 28.330 39.537 39.537 dbcsr_copy 761 7.5 1.282 1.282 38.179 38.179 dbcsr_copy_into_existing 11 8.0 36.883 36.883 36.883 36.883 matrix_decluster 11 7.0 0.000 0.000 36.318 36.318 multiply_cannon_loop 185 8.1 0.217 0.217 30.874 30.874 make_m2s 370 7.1 0.014 0.014 27.906 27.906 make_images 370 8.1 5.658 5.658 26.361 26.361 multiply_cannon_multrec 185 9.1 21.830 21.830 21.863 21.863 dbcsr_finalize 559 7.6 0.238 0.238 15.843 15.843 dbcsr_merge_all 510 8.6 3.136 3.136 14.440 14.440 make_images_data 370 9.1 0.008 0.008 12.570 12.570 hybrid_alltoall_any 393 9.9 11.672 11.672 11.935 11.935 dbcsr_sort_indices 892 10.0 10.154 10.154 10.154 10.154 tree_to_linear_d 23 10.5 9.936 9.936 9.936 9.936 setup_rec_index_2d 370 8.1 9.450 9.450 9.450 9.450 calculate_norms 370 9.1 8.794 8.794 8.794 8.794 quick_finalize 395 10.0 0.175 0.175 8.668 8.668 dbcsr_dot 144 6.3 8.631 8.631 8.634 8.634 dbcsr_special_finalize 370 9.1 0.002 0.002 7.980 7.980 dbcsr_add_d 280 6.0 0.001 0.001 5.704 5.704 dbcsr_add_anytype 280 7.0 1.569 1.569 5.703 5.703 matrix_qs_to_ls 12 5.1 0.000 0.000 4.745 4.745 matrix_cluster 12 6.1 0.000 0.000 4.745 4.745 ------------------------------------------------------------------------------- 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 0.011 0.027 65.596 65.597 qs_energies 1 2.0 0.000 0.000 65.487 65.489 ls_scf 1 3.0 0.000 0.000 65.444 65.446 ls_scf_main 1 4.0 0.000 0.009 62.988 62.990 density_matrix_trs4 11 5.0 0.006 0.010 60.443 60.540 dbcsr_multiply_generic 185 6.1 0.049 0.070 57.141 57.385 multiply_cannon 185 7.1 0.032 0.036 46.638 46.966 multiply_cannon_loop 185 8.1 0.096 0.103 44.320 44.660 multiply_cannon_multrec 1480 9.1 25.420 27.272 25.649 27.502 mp_waitall_1 11936 10.3 17.459 19.243 17.459 19.243 multiply_cannon_metrocomm3 1480 9.1 0.011 0.013 13.311 15.393 make_m2s 370 7.1 0.022 0.026 6.481 6.547 make_images 370 8.1 0.422 0.452 6.394 6.462 calculate_norms 2960 9.1 3.930 4.073 3.930 4.073 mp_sum_l 1199 5.3 3.232 3.785 3.232 3.785 make_images_data 370 9.1 0.009 0.011 3.075 3.268 hybrid_alltoall_any 393 9.9 0.190 1.105 2.588 2.854 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 2.259 2.635 multiply_cannon_metrocomm1 1480 9.1 0.005 0.005 1.305 2.399 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.226 2.333 arnoldi_extremal 12 6.1 0.000 0.001 2.237 2.251 arnoldi_normal_ev 12 7.1 0.001 0.005 2.237 2.250 build_subspace 23 8.1 0.021 0.025 2.151 2.152 dbcsr_complete_redistribute 23 7.5 1.055 1.139 1.938 2.033 matrix_ls_to_qs 11 6.0 0.000 0.000 1.889 1.982 dbcsr_matrix_vector_mult 652 9.0 0.012 0.046 1.773 1.902 ls_scf_init_scf 1 4.0 0.000 0.000 1.884 1.885 ls_scf_init_matrix_S 1 5.0 0.000 0.000 1.858 1.866 matrix_decluster 11 7.0 0.000 0.000 1.758 1.854 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 1.699 1.700 make_images_pack 370 9.1 1.502 1.645 1.506 1.649 dbcsr_matrix_vector_mult_local 652 10.0 1.417 1.575 1.419 1.577 buffer_matrices_ensure_size 370 8.1 1.357 1.442 1.357 1.442 dbcsr_finalize 559 7.6 0.007 0.008 1.276 1.403 ------------------------------------------------------------------------------- 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=72.881, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=55.063, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=36.883, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=28.33, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=21.83, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.672, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=8.794, 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=11.391000000000005, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.417, 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=1.055, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=25.42, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.19, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=3.93, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=17.459, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="make_images_pack", label="make_images_pack", y=1.502, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=3.232, yerr=0.0 Running dbcsr.inp with 1 threads and 32 ranks... done. Running dbcsr.inp with 32 threads and 1 ranks... done. From /workspace/artifacts/dbcsr_32omp.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 43.801 43.801 lib_test 1 2.0 0.000 0.000 43.797 43.797 dbcsr_run_tests 3 3.0 0.000 0.000 43.797 43.797 test_multiplies_multiproc 3 4.0 0.001 0.001 30.079 30.079 dbcsr_multiply_generic 9 5.0 0.007 0.007 21.733 21.733 dbcsr_make_random_matrix 9 4.0 9.733 9.733 13.566 13.566 multiply_cannon 9 6.0 0.023 0.023 11.423 11.423 multiply_cannon_loop 9 7.0 0.003 0.003 11.109 11.109 multiply_cannon_multrec 9 8.0 11.106 11.106 11.106 11.106 dbcsr_finalize 27 5.7 0.002 0.002 7.723 7.723 dbcsr_redistribute 9 5.0 4.405 4.405 6.618 6.618 dbcsr_merge_all 18 6.5 3.006 3.006 6.604 6.604 make_m2s 18 6.0 0.000 0.000 5.689 5.689 make_images 18 7.0 0.504 0.504 5.624 5.624 make_images_data 18 8.0 0.000 0.000 4.459 4.459 hybrid_alltoall_any 18 9.0 4.434 4.434 4.434 4.434 dbcsr_data_release 975 7.6 4.110 4.110 4.110 4.110 tree_to_linear_d 9 7.0 2.394 2.394 2.394 2.394 dbcsr_destroy 93 5.8 0.000 0.000 1.966 1.966 mp_alltoall_d11v 27 6.0 1.708 1.708 1.708 1.708 dbcsr_data_copy_aa2 9 7.0 1.184 1.184 1.184 1.184 dbcsr_work_destroy_all 45 7.6 0.001 0.001 1.096 1.096 ------------------------------------------------------------------------------- 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 0.006 18.024 18.025 lib_test 1 2.0 0.000 0.000 17.994 18.013 dbcsr_run_tests 3 3.0 0.000 0.001 17.993 18.012 test_multiplies_multiproc 3 4.0 0.000 0.002 17.301 17.385 dbcsr_multiply_generic 9 5.0 0.001 0.001 16.034 16.121 multiply_cannon 9 6.0 0.001 0.002 14.199 14.493 multiply_cannon_loop 9 7.0 0.002 0.002 13.916 14.161 multiply_cannon_multrec 72 8.0 10.409 10.621 10.410 10.622 mp_waitall_1 576 9.2 3.837 4.462 3.837 4.462 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 3.414 3.963 mp_sum_l 470 2.5 0.629 0.947 0.629 0.947 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.622 0.940 make_m2s 18 6.0 0.000 0.001 0.668 0.703 make_images 18 7.0 0.015 0.016 0.665 0.701 dbcsr_make_random_matrix 9 4.0 0.487 0.503 0.662 0.685 dbcsr_finalize 27 5.7 0.000 0.000 0.617 0.670 dbcsr_data_release 444 7.6 0.559 0.660 0.559 0.660 dbcsr_merge_all 18 6.5 0.096 0.109 0.528 0.575 dbcsr_destroy 111 5.9 0.002 0.046 0.473 0.563 dbcsr_redistribute 9 5.0 0.216 0.269 0.456 0.491 make_images_data 18 8.0 0.000 0.001 0.367 0.438 hybrid_alltoall_any 18 9.0 0.029 0.127 0.319 0.377 ------------------------------------------------------------------------------- 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=10.012999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=11.106, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=9.733, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.434, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.405, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=4.11, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=1.8580000000000005, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.409, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.487, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=0.029, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.216, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.559, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=3.837, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.629, 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 0.086 0.086 154.396 154.396 qs_mol_dyn_low 1 2.0 0.003 0.003 153.053 153.053 qs_forces 6 3.8 0.001 0.001 100.043 100.043 qs_energies 6 4.8 0.000 0.000 95.697 95.697 scf_env_do_scf 6 5.8 0.001 0.001 93.142 93.142 scf_env_do_scf_inner_loop 113 6.2 0.010 0.010 88.866 88.866 rebuild_ks_matrix 119 8.1 0.000 0.000 72.641 72.641 qs_ks_build_kohn_sham_matrix 119 9.1 0.011 0.011 72.641 72.641 velocity_verlet 5 3.0 0.003 0.003 71.011 71.011 qs_ks_update_qs_env 119 7.3 0.001 0.001 68.670 68.670 fft_wrap_pw1pw2 2059 12.4 0.028 0.028 63.924 63.924 fft_wrap_pw1pw2_150 1321 13.9 19.602 19.602 62.937 62.937 qs_vxc_create 119 10.1 0.001 0.001 46.923 46.923 xc_vxc_pw_create 119 11.1 1.695 1.695 46.921 46.921 qmmm_el_coupling 6 3.8 0.000 0.000 45.323 45.323 qmmm_elec_with_gaussian 6 4.8 0.012 0.012 45.320 45.320 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 44.769 44.769 qmmm_elec_gaussian_low_G 6 6.8 43.941 43.941 43.941 43.941 xc_pw_derive 714 13.1 0.004 0.004 35.913 35.913 xc_pw_divergence 119 12.1 0.002 0.002 24.512 24.512 qs_rho_update_rho_low 119 7.3 0.000 0.000 21.778 21.778 calculate_rho_elec 119 8.3 1.494 1.494 21.777 21.777 fft3d_s 2060 14.4 21.203 21.203 21.213 21.213 xc_rho_set_and_dset_create 119 12.1 1.487 1.487 20.583 20.583 pw_scatter_s 1095 14.8 19.241 19.241 19.241 19.241 density_rs2pw 119 9.3 0.004 0.004 12.190 12.190 sum_up_and_integrate 119 10.1 0.001 0.001 10.808 10.808 integrate_v_rspace 119 11.1 0.014 0.014 10.700 10.700 qs_ks_ddapc 119 10.1 0.001 0.001 9.122 9.122 grid_collocate_task_list 119 9.3 8.093 8.093 8.093 8.093 potential_pw2rs 119 12.1 0.039 0.039 6.753 6.753 qmmm_forces 6 3.8 0.001 0.001 5.148 5.148 qmmm_forces_with_gaussian 6 4.8 0.016 0.016 4.761 4.761 pw_integral_ab_c1d_c1d_gs 280 11.0 4.416 4.416 4.416 4.416 init_scf_loop 6 6.8 0.000 0.000 4.273 4.273 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.037 4.037 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.004 4.004 grid_integrate_task_list 119 12.1 3.933 3.933 3.933 3.933 cp_ddapc_apply_CD 119 11.1 0.019 0.019 3.839 3.839 pw_poisson_solve 125 9.9 0.002 0.002 3.616 3.616 qs_scf_new_mos 113 7.2 0.000 0.000 3.354 3.354 qs_scf_loop_do_ot 113 8.2 0.000 0.000 3.353 3.353 qmmm_forces_gaussian_low_G 6 6.8 3.318 3.318 3.318 3.318 ot_scf_mini 113 9.2 0.001 0.001 3.211 3.211 ------------------------------------------------------------------------------- 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 0.032 0.041 52.886 52.891 qs_mol_dyn_low 1 2.0 0.003 0.004 51.793 51.844 qs_forces 6 3.8 0.001 0.001 38.369 38.370 qs_energies 6 4.8 0.000 0.000 36.430 36.432 scf_env_do_scf 6 5.8 0.000 0.001 35.472 35.473 scf_env_do_scf_inner_loop 113 6.2 0.002 0.017 33.829 33.831 rebuild_ks_matrix 119 8.1 0.000 0.000 25.863 25.870 qs_ks_build_kohn_sham_matrix 119 9.1 0.014 0.016 25.863 25.870 qs_ks_update_qs_env 119 7.3 0.001 0.002 24.170 24.177 velocity_verlet 5 3.0 0.002 0.004 22.934 22.936 fft_wrap_pw1pw2 2059 12.4 0.039 0.042 15.712 16.202 fft_wrap_pw1pw2_150 1321 13.9 0.618 0.677 15.052 15.519 fft3d_ps 2059 14.4 6.356 7.319 12.134 12.792 qs_vxc_create 119 10.1 0.002 0.002 12.778 12.780 xc_vxc_pw_create 119 11.1 0.151 0.205 12.776 12.778 xc_pw_derive 714 13.1 0.009 0.011 9.600 9.909 qs_rho_update_rho_low 119 7.3 0.000 0.001 9.764 9.766 calculate_rho_elec 119 8.3 0.049 0.057 9.763 9.766 sum_up_and_integrate 119 10.1 0.002 0.002 9.124 9.148 integrate_v_rspace 119 11.1 0.003 0.004 9.067 9.104 qmmm_forces 6 3.8 0.002 0.003 7.631 7.632 qmmm_forces_with_gaussian 6 4.8 0.007 0.009 7.310 7.483 xc_pw_divergence 119 12.1 0.004 0.005 6.433 6.660 xc_rho_set_and_dset_create 119 12.1 0.347 0.431 5.980 6.169 density_rs2pw 119 9.3 0.005 0.007 5.796 6.136 potential_pw2rs 119 12.1 0.006 0.006 5.350 5.367 qmmm_el_coupling 6 3.8 0.000 0.000 5.132 5.251 qmmm_elec_with_gaussian 6 4.8 0.003 0.004 5.131 5.249 mp_alltoall_z22v 2059 16.4 4.497 5.065 4.497 5.065 grid_collocate_task_list 119 9.3 3.804 4.077 3.804 4.077 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.835 3.899 transfer_pw2rs 500 12.8 0.005 0.006 3.792 3.802 grid_integrate_task_list 119 12.1 3.555 3.627 3.555 3.627 x_to_yz 1095 15.8 0.683 0.807 3.013 3.354 transfer_rs2pw 488 10.2 0.007 0.008 2.939 3.266 mp_waitany 4028 12.8 2.708 3.237 2.708 3.237 qmmm_forces_gaussian_low_G 6 6.8 3.139 3.198 3.139 3.198 yz_to_x 964 15.0 0.547 0.632 2.713 3.080 pw_restrict_s3 18 5.8 1.388 1.426 2.825 3.007 transfer_pw2rs_150 125 13.9 0.839 0.921 2.556 2.586 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 2.254 2.371 pw_prolongate_s3 18 6.8 1.122 1.152 2.254 2.371 transfer_rs2pw_150 125 11.2 0.590 0.743 1.992 2.309 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 2.076 2.125 qs_scf_new_mos 113 7.2 0.000 0.001 1.856 1.865 qs_scf_loop_do_ot 113 8.2 0.000 0.000 1.855 1.864 qs_ks_ddapc 119 10.1 0.002 0.002 1.782 1.849 ot_scf_mini 113 9.2 0.001 0.001 1.768 1.772 dbcsr_multiply_generic 2588 12.3 0.052 0.054 1.729 1.763 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.706 1.706 init_scf_loop 6 6.8 0.000 0.000 1.639 1.639 qmmm_elec_gaussian_low_G 6 6.8 1.565 1.617 1.565 1.617 pw_gather_p 964 14.0 1.209 1.476 1.209 1.476 pw_derive 1089 13.4 1.302 1.446 1.302 1.446 pw_poisson_solve 125 9.9 0.002 0.003 1.348 1.389 pw_copy 2027 12.4 1.249 1.354 1.249 1.354 mp_sum_dm3 33 5.7 1.230 1.289 1.230 1.289 mp_waitall_1 177795 16.4 1.154 1.229 1.154 1.229 pw_integral_ab_r3d_r3d_rs 2481 7.4 0.979 1.074 1.117 1.218 pw_zero 2653 8.4 1.061 1.173 1.061 1.173 pw_axpy 2529 9.3 1.016 1.117 1.016 1.117 pw_scatter_p 1095 14.8 1.036 1.108 1.036 1.108 ot_mini 113 10.2 0.000 0.001 1.090 1.094 mp_sum_d 5832 12.2 0.747 1.073 0.747 1.073 ------------------------------------------------------------------------------- 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=35.06499999999998, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=43.941, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=21.203, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=19.602, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=19.241, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.093, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.933, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.318, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=29.352000000000004, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=1.565, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft_wrap_pw1pw2_150", label="fft_wrap_pw1pw2_150", y=0.618, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.804, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.555, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.139, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.497, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=6.356, yerr=0.0 Summary: Performance test took 31 minutes. Status: OK Removing intermediate container 9768cad54863 ---> 9630caf83699 Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 98e55a810c3b Removing intermediate container 98e55a810c3b ---> b2a50a66c17f Step 44/44 : ENTRYPOINT [] ---> Running in 36bd37d7d555 Removing intermediate container 36bd37d7d555 ---> 00e9ea34915a [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 00e9ea34915a 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: 2025-07-02 09:18:58+00:00