StartDate: 2022-05-01 19:05:40+00:00 CpuId: 32x AMD (unknown model) [Zen 3], 7nm (SMT disabled) CommitSHA: d8060343648398aff6a5ae9ef7eb3664a45a105c CommitTime: 2022-05-01 15:31:49 +0200 CommitAuthor: Frederick Stein CommitSubject: Fix MP2 gradients with different block sizes (#2089) Populating docker build cache... done. #################### Building Image cp2k-perf-openmp #################### Dockerfile: /tools/docker/Dockerfile.test_performance Build-Path: / Build-Args: GIT_COMMIT_SHA=d8060343648398aff6a5ae9ef7eb3664a45a105c Sending build context to Docker daemon 362.8MB Step 1/41 : FROM ubuntu:20.04 20.04: Pulling from library/ubuntu d5fd17ec1767: Pulling fs layer d5fd17ec1767: Verifying Checksum d5fd17ec1767: Download complete d5fd17ec1767: Pull complete Digest: sha256:47f14534bda344d9fe6ffd6effb95eefe579f4be0d508b7445cf77f61a0e5724 Status: Downloaded newer image for ubuntu:20.04 ---> 53df61775e88 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Running in 68539bdacfb8 Removing intermediate container 68539bdacfb8 ---> 4c747c341c2b Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 85e0dd6ad7e6 Step 4/41 : RUN ./install_requirements.sh ubuntu:20.04 ---> Running in 84dca87d76a9 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libssl1.1:amd64. 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Selecting previously unselected package liberror-perl. Preparing to unpack .../89-liberror-perl_0.17029-1_all.deb ... Unpacking liberror-perl (0.17029-1) ... Selecting previously unselected package git-man. Preparing to unpack .../90-git-man_1%3a2.25.1-1ubuntu3.4_all.deb ... Unpacking git-man (1:2.25.1-1ubuntu3.4) ... Selecting previously unselected package git. Preparing to unpack .../91-git_1%3a2.25.1-1ubuntu3.4_amd64.deb ... Unpacking git (1:2.25.1-1ubuntu3.4) ... Selecting previously unselected package libdpkg-perl. Preparing to unpack .../92-libdpkg-perl_1.19.7ubuntu3_all.deb ... Unpacking libdpkg-perl (1.19.7ubuntu3) ... Selecting previously unselected package libtool. Preparing to unpack .../93-libtool_2.4.6-14_all.deb ... Unpacking libtool (2.4.6-14) ... Selecting previously unselected package libtool-bin. Preparing to unpack .../94-libtool-bin_2.4.6-14_amd64.deb ... Unpacking libtool-bin (2.4.6-14) ... Selecting previously unselected package make. Preparing to unpack .../95-make_4.2.1-1.2_amd64.deb ... Unpacking make (4.2.1-1.2) ... Selecting previously unselected package patch. Preparing to unpack .../96-patch_2.7.6-6_amd64.deb ... Unpacking patch (2.7.6-6) ... Selecting previously unselected package pkg-config. Preparing to unpack .../97-pkg-config_0.29.1-0ubuntu4_amd64.deb ... Unpacking pkg-config (0.29.1-0ubuntu4) ... Selecting previously unselected package unzip. Preparing to unpack .../98-unzip_6.0-25ubuntu1_amd64.deb ... Unpacking unzip (6.0-25ubuntu1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../99-zlib1g-dev_1%3a1.2.11.dfsg-2ubuntu1.3_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.3) ... Setting up libkeyutils1:amd64 (1.6-6ubuntu1) ... Setting up libpsl5:amd64 (0.21.0-1ubuntu1) ... Setting up perl-modules-5.30 (5.30.0-9ubuntu0.2) ... Setting up mime-support (3.64ubuntu1) ... Setting up wget (1.20.3-1ubuntu2) ... Setting up libmagic-mgc (1:5.38-4) ... Setting up libgc1c2:amd64 (1:7.6.4-0.4ubuntu1) ... Setting up libglib2.0-0:amd64 (2.64.6-1~ubuntu20.04.4) ... No schema files found: doing nothing. Setting up unzip (6.0-25ubuntu1) ... Setting up libbrotli1:amd64 (1.0.7-6ubuntu0.1) ... Setting up libsqlite3-0:amd64 (3.31.1-4ubuntu0.2) ... Setting up binutils-common:amd64 (2.34-6ubuntu1.3) ... Setting up libnghttp2-14:amd64 (1.40.0-1build1) ... Setting up libmagic1:amd64 (1:5.38-4) ... Setting up less (551-1ubuntu0.1) ... Setting up linux-libc-dev:amd64 (5.4.0-109.123) ... Setting up libctf-nobfd0:amd64 (2.34-6ubuntu1.3) ... Setting up file (1:5.38-4) ... Setting up libgomp1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libopts25:amd64 (1:5.18.16-3) ... Setting up libldap-common (2.4.49+dfsg-2ubuntu1.8) ... Setting up xxd (2:8.1.2269-1ubuntu5.7) ... Setting up libkrb5support0:amd64 (1.17-6ubuntu4.1) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg-2ubuntu0.1) ... Setting up tzdata (2022a-0ubuntu0.20.04) ... Current default time zone: 'Etc/UTC' Local time is now: Sun May 1 19:08:11 UTC 2022. Universal Time is now: Sun May 1 19:08:11 UTC 2022. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20180224.1) ... Setting up make (4.2.1-1.2) ... Setting up libmpfr6:amd64 (4.0.2-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build1) ... Setting up libsigsegv2:amd64 (2.12-2) ... Setting up libquadmath0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libmpc3:amd64 (1.1.0-1) ... Setting up libatomic1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up patch (2.7.6-6) ... Setting up libk5crypto3:amd64 (1.17-6ubuntu4.1) ... Setting up libltdl7:amd64 (2.4.6-14) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg-2ubuntu0.1) ... Setting up libgfortran5:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libroken18-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libubsan1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up nano (4.8-1ubuntu1) ... 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 libcrypt-dev:amd64 (1:4.4.10-10ubuntu4) ... Setting up git-man (1:2.25.1-1ubuntu3.4) ... Setting up libisl22:amd64 (0.22.1-1) ... Setting up libkrb5-3:amd64 (1.17-6ubuntu4.1) ... Setting up libmpdec2:amd64 (2.4.2-3) ... Setting up libbinutils:amd64 (2.34-6ubuntu1.3) ... Setting up libc-dev-bin (2.31-0ubuntu9.7) ... Setting up openssl (1.1.1f-1ubuntu2.12) ... Setting up readline-common (8.0-4) ... Setting up libcc1-0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up liblsan0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libitm1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libheimbase1-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libgdbm6:amd64 (1.18.1-5) ... Setting up gcc-9-base:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up libtsan0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libctf0:amd64 (2.34-6ubuntu1.3) ... Setting up libopts25-dev:amd64 (1:5.18.16-3) ... Setting up libicu66:amd64 (66.1-2ubuntu2.1) ... Setting up libasn1-8-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libreadline8:amd64 (8.0-4) ... Setting up m4 (1.4.18-4) ... Setting up libhcrypto4-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up ca-certificates (20210119~20.04.2) ... Updating certificates in /etc/ssl/certs... 128 added, 0 removed; done. Setting up libasan5:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up libwind0-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libgssapi-krb5-2:amd64 (1.17-6ubuntu4.1) ... Setting up libgdbm-compat4:amd64 (1.18.1-5) ... Setting up libssh-4:amd64 (0.9.3-2ubuntu2.2) ... Setting up cpp-9 (9.4.0-1ubuntu1~20.04.1) ... Setting up libperl5.30:amd64 (5.30.0-9ubuntu0.2) ... Setting up libc6-dev:amd64 (2.31-0ubuntu9.7) ... Setting up libpython3.8-stdlib:amd64 (3.8.10-0ubuntu1~20.04.4) ... Setting up python3.8 (3.8.10-0ubuntu1~20.04.4) ... Setting up libxml2:amd64 (2.9.10+dfsg-5ubuntu0.20.04.2) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-4) ... Setting up libpython3-stdlib:amd64 (3.8.2-0ubuntu2) ... Setting up binutils-x86-64-linux-gnu (2.34-6ubuntu1.3) ... Setting up libhx509-5-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up python3 (3.8.2-0ubuntu2) ... Setting up binutils (2.34-6ubuntu1.3) ... Setting up libgcc-9-dev:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up perl (5.30.0-9ubuntu0.2) ... Setting up libdpkg-perl (1.19.7ubuntu3) ... Setting up autoconf (2.69-11.1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.3) ... Setting up cpp (4:9.3.0-1ubuntu2) ... Setting up libkrb5-26-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up automake (1:1.16.1-4ubuntu6) ... 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 gcc-9 (9.4.0-1ubuntu1~20.04.1) ... Setting up libstdc++-9-dev:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up libtool (2.4.6-14) ... Setting up libgfortran-9-dev:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up libheimntlm0-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up gcc (4:9.3.0-1ubuntu2) ... Setting up autogen (1:5.18.16-3) ... Setting up liberror-perl (0.17029-1) ... Setting up libgssapi3-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up pkg-config (0.29.1-0ubuntu4) ... Setting up g++-9 (9.4.0-1ubuntu1~20.04.1) ... Setting up g++ (4:9.3.0-1ubuntu2) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-14) ... Setting up gfortran-9 (9.4.0-1ubuntu1~20.04.1) ... Setting up libldap-2.4-2:amd64 (2.4.49+dfsg-2ubuntu1.8) ... Setting up libcurl3-gnutls:amd64 (7.68.0-1ubuntu2.10) ... Setting up gfortran (4:9.3.0-1ubuntu2) ... 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 git (1:2.25.1-1ubuntu3.4) ... Processing triggers for libc-bin (2.31-0ubuntu9.7) ... Processing triggers for ca-certificates (20210119~20.04.2) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 84dca87d76a9 ---> 00cb28fca59b Step 5/41 : RUN mkdir scripts ---> Running in 9705310b614e Removing intermediate container 9705310b614e ---> bf10ee0f8c09 Step 6/41 : 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/ ---> 54d2b978fa75 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 91c3265fbaa4 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --with-gcc=system --dry-run ---> Running in 61b89c83c665 WARNING: (./install_cp2k_toolchain.sh, line 334) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes. Wrote only configuration files (--dry-run). Removing intermediate container 61b89c83c665 ---> 063dc119ea73 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> b551a0b1d5a6 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in ce44352a547a ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.20.tar.gz: OK Checksum of OpenBLAS-0.3.20.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.22.1-Linux-x86_64.sh: OK Checksum of cmake-3.22.1-Linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.22.1 Step cmake took 2.00 seconds. Removing intermediate container ce44352a547a ---> c99695266433 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> be3989548b82 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 00e7d9e68cd2 ==================== Installing MPICH ==================== mpich-3.4.3.tar.gz: OK Checksum of mpich-3.4.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-3.4.3 Found directory /opt/cp2k-toolchain/install/mpich-3.4.3/bin Found directory /opt/cp2k-toolchain/install/mpich-3.4.3/lib Found directory /opt/cp2k-toolchain/install/mpich-3.4.3/include mpirun is installed as /opt/cp2k-toolchain/install/mpich-3.4.3/bin/mpirun mpicc is installed as /opt/cp2k-toolchain/install/mpich-3.4.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-3.4.3/bin/mpicxx mpif90 is installed as /opt/cp2k-toolchain/install/mpich-3.4.3/bin/mpif90 Step mpich took 149.00 seconds. Removing intermediate container 00e7d9e68cd2 ---> 27f04e9718fa Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 5ae1fe8d934b Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 0f6dd0c8c362 ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.20.tar.gz: OK Checksum of OpenBLAS-0.3.20.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.20 Step openblas took 71.00 seconds. Removing intermediate container 0f6dd0c8c362 ---> 06c70b578355 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 00c697e0ec7c Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in a2b2d3279510 ==================== Installing FFTW ==================== 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 41.00 seconds. ==================== Installing LIBINT ==================== 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 211.00 seconds. ==================== Installing LIBXC ==================== libxc-5.2.2.tar.gz: OK Checksum of libxc-5.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.2.2 Step libxc took 43.00 seconds. Removing intermediate container a2b2d3279510 ---> 74b6632ce595 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 744c3e41bdb4 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 5ca9d020bab5 ==================== Installing Libxsmm ==================== libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 10.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0.tgz: OK Checksum of scalapack-2.1.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.1.0 Step scalapack took 27.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.5.1.tar.gz: OK Checksum of COSMA-v2.5.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.5.1 Step cosma took 16.00 seconds. Removing intermediate container 5ca9d020bab5 ---> 7d9ed312d4f2 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 3b412e27c65d Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in a03ef7bf2801 ==================== Installing ELPA ==================== elpa-2021.11.002.tar.gz: OK Checksum of elpa-2021.11.002.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/cpu Step elpa took 180.00 seconds. ==================== Installing PT-Scotch ==================== scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 7.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 10.00 seconds. ==================== Installing PEXSI ==================== pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 73.00 seconds. Removing intermediate container a03ef7bf2801 ---> 54e8b6278fba Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c3dc704ffe05 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 21f17a745ecb ==================== Installing QUIP ==================== QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz: OK Checksum of QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd Step quip took 201.00 seconds. ==================== Installing gsl ==================== gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 40.00 seconds. ==================== Installing PLUMED ==================== plumed-src-2.8.0.tgz: OK Checksum of plumed-src-2.8.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.8.0 Step plumed took 40.00 seconds. Removing intermediate container 21f17a745ecb ---> 7bd0ebe444a6 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> ffcaf9bfb085 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in ce4dbf27abe8 ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 85.00 seconds. ==================== Installing libvdwxc ==================== 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 30.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 8.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 15.00 seconds. Removing intermediate container ce4dbf27abe8 ---> f269c363ba82 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> beb9dc911243 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 414501ec5e59 ==================== Installing spfft ==================== SpFFT-1.0.5.tar.gz: OK Checksum of SpFFT-1.0.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.5 Step spfft took 5.00 seconds. ==================== Installing spla ==================== SpLA-1.5.3.tar.gz: OK Checksum of SpLA-1.5.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.3 Step spla took 7.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.3.1.tar.gz: OK Checksum of SIRIUS-7.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.3.1 Step sirius took 86.00 seconds. Removing intermediate container 414501ec5e59 ---> cc37368995a6 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> e7cdde1009a4 Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in fea19a620529 ==================== 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_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_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 fea19a620529 ---> a1155ffaca2f Step 29/41 : WORKDIR /opt/cp2k ---> Running in 09efb791cc3e Removing intermediate container 09efb791cc3e ---> 4c714ce63186 Step 30/41 : COPY ./Makefile . ---> 91693b3b3218 Step 31/41 : COPY ./src ./src ---> 0e68473bcc15 Step 32/41 : COPY ./exts ./exts ---> 31beefe2bd42 Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> 1d8c11d63b35 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=psmp &> /dev/null || true )" ---> Running in 9cb895b69d28 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... Removing intermediate container 9cb895b69d28 ---> 76ee0086c525 Step 35/41 : COPY ./data ./data ---> 8d726f222aef Step 36/41 : COPY ./tests ./tests ---> 9cdf283671af Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> f0ab2a9401f6 Step 38/41 : COPY ./benchmarks ./benchmarks ---> a2e89bf2bc3f Step 39/41 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 3d27384170f4 Step 40/41 : RUN ./test_performance.sh "local" 2>&1 | tee report.log ---> Running in 11603e7e73c7 ========== Compiling CP2K ========== Compiling cp2k... done. Checking benchmark inputs... Found 60 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 0.027 0.027 192.405 192.405 qs_mol_dyn_low 1 2.0 0.002 0.002 191.776 191.776 qs_forces 11 3.9 0.001 0.001 191.737 191.737 qs_energies 11 4.9 0.001 0.001 185.007 185.007 scf_env_do_scf 11 5.9 0.001 0.001 172.282 172.282 velocity_verlet 10 3.0 0.002 0.002 134.558 134.558 init_scf_loop 11 6.9 0.000 0.000 93.773 93.773 prepare_preconditioner 11 7.9 0.000 0.000 91.199 91.199 make_preconditioner 11 8.9 0.000 0.000 91.199 91.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 90.038 90.038 scf_env_do_scf_inner_loop 108 6.5 0.011 0.011 78.388 78.388 cp_fm_cholesky_invert 11 10.9 64.690 64.690 64.690 64.690 qs_scf_new_mos 108 7.5 0.001 0.001 42.759 42.759 qs_scf_loop_do_ot 108 8.5 0.001 0.001 42.758 42.758 ot_scf_mini 108 9.5 0.002 0.002 40.733 40.733 qs_ot_get_p 119 10.4 0.001 0.001 22.589 22.589 dbcsr_multiply_generic 2286 12.5 0.188 0.188 21.990 21.990 rebuild_ks_matrix 119 8.3 0.001 0.001 21.677 21.677 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 21.676 21.676 cp_fm_cholesky_decompose 22 10.9 21.288 21.288 21.288 21.288 qs_ot_p2m_diag 50 11.0 0.157 0.157 21.209 21.209 cp_dbcsr_syevd 50 12.0 0.002 0.002 20.764 20.764 qs_ks_update_qs_env 119 7.6 0.001 0.001 19.829 19.829 qs_rho_update_rho 119 7.7 0.001 0.001 19.662 19.662 calculate_rho_elec 119 8.7 0.955 0.955 19.661 19.661 cp_fm_diag_elpa 50 13.0 0.000 0.000 19.610 19.610 cp_fm_diag_elpa_base 50 14.0 19.551 19.551 19.609 19.609 grid_collocate_task_list 119 9.7 15.204 15.204 15.204 15.204 ot_mini 108 10.5 0.001 0.001 14.262 14.262 sum_up_and_integrate 119 10.3 0.185 0.185 13.363 13.363 integrate_v_rspace 119 11.3 0.495 0.495 13.178 13.178 make_m2s 4572 13.5 0.049 0.049 11.428 11.428 grid_integrate_task_list 119 12.3 10.755 10.755 10.755 10.755 qs_ot_get_derivative 108 11.5 0.001 0.001 8.700 8.700 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 6.400 6.400 pw_transfer 1439 11.6 0.056 0.056 6.331 6.331 fft_wrap_pw1pw2 1201 12.6 0.006 0.006 6.098 6.098 multiply_cannon 2286 13.5 1.012 1.012 5.978 5.978 dbcsr_make_dense_low 5837 15.5 0.081 0.081 5.865 5.865 make_images 4572 14.5 2.207 2.207 5.833 5.833 make_dense_data 5837 16.5 5.077 5.077 5.769 5.769 ot_diis_step 108 11.5 0.004 0.004 5.560 5.560 init_scf_run 11 5.9 0.002 0.002 5.330 5.330 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.328 5.328 fft_wrap_pw1pw2_140 487 13.2 0.742 0.742 5.279 5.279 dbcsr_make_images_dense 3978 14.8 0.019 0.019 5.144 5.144 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 5.048 5.048 apply_single 119 13.6 0.000 0.000 5.048 5.048 wfi_extrapolate 11 7.9 0.001 0.001 4.764 4.764 multiply_cannon_loop 2286 14.5 0.109 0.109 4.398 4.398 multiply_cannon_multrec 2286 15.5 4.234 4.234 4.288 4.288 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 3.950 3.950 dbcsr_copy 2102 12.0 0.195 0.195 3.869 3.869 ------------------------------------------------------------------------------- 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 0.006 0.019 47.939 47.950 qs_mol_dyn_low 1 2.0 0.003 0.004 47.809 47.813 qs_forces 11 3.9 0.001 0.001 47.772 47.772 qs_energies 11 4.9 0.001 0.001 44.378 44.379 scf_env_do_scf 11 5.9 0.000 0.002 40.688 40.689 scf_env_do_scf_inner_loop 108 6.5 0.002 0.017 37.712 37.712 velocity_verlet 10 3.0 0.001 0.002 28.481 28.481 rebuild_ks_matrix 119 8.3 0.000 0.001 18.097 18.158 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.018 18.097 18.157 qs_ks_update_qs_env 119 7.6 0.001 0.001 16.076 16.134 qs_rho_update_rho 119 7.7 0.001 0.001 14.742 14.747 calculate_rho_elec 119 8.7 0.029 0.031 14.741 14.746 sum_up_and_integrate 119 10.3 0.017 0.019 14.007 14.038 integrate_v_rspace 119 11.3 0.004 0.005 13.990 14.022 dbcsr_multiply_generic 2286 12.5 0.066 0.079 12.388 12.513 grid_collocate_task_list 119 9.7 9.490 11.594 9.490 11.594 grid_integrate_task_list 119 12.3 8.610 10.650 8.610 10.650 qs_scf_new_mos 108 7.5 0.001 0.001 9.868 9.937 qs_scf_loop_do_ot 108 8.5 0.001 0.001 9.868 9.936 multiply_cannon 2286 13.5 0.111 0.131 9.067 9.333 ot_scf_mini 108 9.5 0.002 0.002 9.262 9.323 multiply_cannon_loop 2286 14.5 0.083 0.096 8.568 8.827 mp_waitall_1 169478 16.3 7.591 8.152 7.591 8.152 rs_pw_transfer 974 11.9 0.010 0.013 5.868 6.363 multiply_cannon_metrocomm3 18288 15.5 0.036 0.045 4.966 5.497 ot_mini 108 10.5 0.001 0.001 5.313 5.376 density_rs2pw 119 9.7 0.005 0.006 4.883 5.337 mp_waitany 9880 13.7 2.914 3.550 2.914 3.550 pw_transfer 1439 11.6 0.072 0.084 3.186 3.261 potential_pw2rs 119 12.3 0.007 0.013 3.187 3.212 rs_pw_transfer_RS2PW_140 130 11.5 0.272 0.361 2.664 3.157 fft_wrap_pw1pw2 1201 12.6 0.008 0.010 3.054 3.120 init_scf_loop 11 6.9 0.000 0.001 2.964 2.964 multiply_cannon_multrec 18288 15.5 2.810 2.951 2.819 2.960 qs_ot_get_derivative 108 11.5 0.001 0.003 2.770 2.826 fft_wrap_pw1pw2_140 487 13.2 0.240 0.284 2.568 2.708 mp_alltoall_d11v 2130 13.8 2.416 2.691 2.416 2.691 ot_diis_step 108 11.5 0.003 0.004 2.518 2.518 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.459 2.515 apply_single 119 13.6 0.000 0.000 2.459 2.515 init_scf_run 11 5.9 0.000 0.004 2.511 2.511 scf_env_initial_rho_setup 11 6.9 0.000 0.003 2.510 2.511 rs_gather_matrices 119 12.3 0.067 0.078 2.157 2.445 wfi_extrapolate 11 7.9 0.001 0.001 2.276 2.276 fft3d_ps 1201 14.6 1.123 1.267 2.188 2.271 make_m2s 4572 13.5 0.046 0.057 2.203 2.264 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.149 2.156 make_images 4572 14.5 0.119 0.144 1.887 1.948 rs_pw_transfer_PW2RS_140 130 13.9 0.517 0.629 1.326 1.388 qs_ot_get_p 119 10.4 0.001 0.001 1.254 1.377 mp_sum_d 4129 12.0 0.952 1.311 0.952 1.311 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 1.223 make_images_data 4572 15.5 0.033 0.042 1.010 1.143 prepare_preconditioner 11 7.9 0.000 0.000 1.053 1.074 make_preconditioner 11 8.9 0.000 0.000 1.052 1.074 mp_alltoall_z22v 1201 16.6 0.829 1.041 0.829 1.041 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.002 1.002 mp_sum_l 11218 13.2 0.744 0.999 0.744 0.999 hybrid_alltoall_any 4725 16.4 0.058 0.201 0.878 0.976 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.954 0.970 ------------------------------------------------------------------------------- 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=56.68299999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=64.69, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=21.288, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=19.551, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=15.204, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.755, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=4.234, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_timings_32mpi", title="Timings of H2O-64 with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_32mpi", name="rest", label="rest", y=16.523999999999997, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.49, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.61, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=2.81, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.591, yerr=0.0 PlotPoint: plot="H2O-64_timings_32mpi", name="mp_waitany", label="mp_waitany", y=2.914, 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 0.027 0.027 211.627 211.627 qs_mol_dyn_low 1 2.0 0.002 0.002 210.950 210.950 qs_forces 11 3.9 0.001 0.001 210.911 210.911 qs_energies 11 4.9 0.001 0.001 202.845 202.845 scf_env_do_scf 11 5.9 0.001 0.001 187.637 187.637 velocity_verlet 10 3.0 0.002 0.002 146.595 146.595 init_scf_loop 11 6.9 0.000 0.000 94.792 94.792 scf_env_do_scf_inner_loop 96 6.5 0.010 0.010 92.713 92.713 prepare_preconditioner 11 7.9 0.000 0.000 90.882 90.882 make_preconditioner 11 8.9 0.000 0.000 90.882 90.882 make_full_inverse_cholesky 11 9.9 0.000 0.000 89.716 89.716 cp_fm_cholesky_invert 11 10.9 63.064 63.064 63.064 63.064 qs_scf_new_mos 96 7.5 0.001 0.001 37.494 37.494 qs_scf_loop_do_ot 96 8.5 0.001 0.001 37.493 37.493 ot_scf_mini 96 9.5 0.002 0.002 35.817 35.817 rebuild_ks_matrix 107 8.3 0.000 0.000 32.818 32.818 qs_ks_build_kohn_sham_matrix 107 9.3 0.011 0.011 32.817 32.817 qs_rho_update_rho 107 7.7 0.001 0.001 32.421 32.421 calculate_rho_elec 107 8.7 0.885 0.885 32.421 32.421 qs_ks_update_qs_env 107 7.6 0.001 0.001 29.554 29.554 grid_collocate_task_list 107 9.7 28.529 28.529 28.529 28.529 sum_up_and_integrate 107 10.3 0.165 0.165 25.657 25.657 integrate_v_rspace 107 11.3 0.329 0.329 25.492 25.492 grid_integrate_task_list 107 12.3 23.454 23.454 23.454 23.454 cp_fm_cholesky_decompose 22 10.9 22.724 22.724 22.724 22.724 dbcsr_multiply_generic 1966 12.4 0.145 0.145 19.367 19.367 qs_ot_get_p 107 10.4 0.001 0.001 19.224 19.224 qs_ot_p2m_diag 44 11.0 0.145 0.145 17.968 17.968 cp_dbcsr_syevd 44 12.0 0.002 0.002 17.573 17.573 cp_fm_diag_elpa 44 13.0 0.000 0.000 16.597 16.597 cp_fm_diag_elpa_base 44 14.0 16.546 16.546 16.597 16.597 ot_mini 96 10.5 0.001 0.001 13.192 13.192 make_m2s 3932 13.4 0.042 0.042 10.220 10.220 qs_ot_get_derivative 96 11.5 0.001 0.001 8.189 8.189 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.305 7.305 init_scf_run 11 5.9 0.002 0.002 6.856 6.856 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.854 6.854 wfi_extrapolate 11 7.9 0.001 0.001 6.071 6.071 pw_transfer 1295 11.6 0.050 0.050 5.385 5.385 dbcsr_make_dense_low 4961 15.5 0.070 0.070 5.341 5.341 make_dense_data 4961 16.5 4.555 4.555 5.259 5.259 make_images 3932 14.4 1.935 1.935 5.204 5.204 fft_wrap_pw1pw2 1081 12.6 0.006 0.006 5.195 5.195 multiply_cannon 1966 13.4 0.665 0.665 5.125 5.125 ot_diis_step 96 11.5 0.003 0.003 5.000 5.000 dbcsr_make_images_dense 3386 14.7 0.016 0.016 4.688 4.688 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.612 4.612 apply_single 107 13.6 0.000 0.000 4.612 4.612 fft_wrap_pw1pw2_140 439 13.2 0.402 0.402 4.432 4.432 ------------------------------------------------------------------------------- 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 0.006 0.020 81.577 81.588 qs_mol_dyn_low 1 2.0 0.003 0.003 81.484 81.488 qs_forces 11 3.9 0.001 0.001 81.446 81.447 qs_energies 11 4.9 0.001 0.001 76.157 76.158 scf_env_do_scf 11 5.9 0.000 0.002 70.408 70.408 scf_env_do_scf_inner_loop 96 6.5 0.002 0.018 65.385 65.385 velocity_verlet 10 3.0 0.001 0.003 48.600 48.601 rebuild_ks_matrix 107 8.3 0.000 0.000 34.853 34.930 qs_ks_build_kohn_sham_matrix 107 9.3 0.013 0.018 34.853 34.929 qs_rho_update_rho 107 7.7 0.001 0.001 31.935 31.946 calculate_rho_elec 107 8.7 0.026 0.027 31.934 31.946 qs_ks_update_qs_env 107 7.6 0.001 0.001 30.853 30.924 sum_up_and_integrate 107 10.3 0.016 0.019 30.868 30.919 integrate_v_rspace 107 11.3 0.004 0.005 30.851 30.904 grid_collocate_task_list 107 9.7 23.165 28.943 23.165 28.943 grid_integrate_task_list 107 12.3 21.837 27.689 21.837 27.689 dbcsr_multiply_generic 1966 12.4 0.059 0.069 12.102 12.283 rs_pw_transfer 878 11.9 0.009 0.012 9.517 10.343 qs_scf_new_mos 96 7.5 0.000 0.001 9.408 9.534 qs_scf_loop_do_ot 96 8.5 0.001 0.001 9.408 9.534 multiply_cannon 1966 13.4 0.100 0.118 8.946 9.330 density_rs2pw 107 9.7 0.004 0.006 8.451 9.301 ot_scf_mini 96 9.5 0.002 0.002 8.839 8.962 multiply_cannon_loop 1966 14.4 0.081 0.099 8.474 8.855 mp_waitall_1 146670 16.2 7.696 8.363 7.696 8.363 mp_waitany 8968 13.7 6.596 7.329 6.596 7.329 rs_pw_transfer_RS2PW_140 118 11.5 0.218 0.246 6.315 7.145 mp_alltoall_d11v 1998 13.7 6.189 6.806 6.189 6.806 rs_gather_matrices 107 12.3 0.059 0.071 5.943 6.551 multiply_cannon_metrocomm3 15728 15.4 0.034 0.044 5.085 5.699 ot_mini 96 10.5 0.001 0.001 5.140 5.275 init_scf_loop 11 6.9 0.000 0.000 5.011 5.011 init_scf_run 11 5.9 0.000 0.004 4.565 4.565 scf_env_initial_rho_setup 11 6.9 0.000 0.004 4.565 4.565 wfi_extrapolate 11 7.9 0.001 0.001 4.137 4.138 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.118 4.130 potential_pw2rs 107 12.3 0.006 0.008 3.036 3.068 pw_transfer 1295 11.6 0.067 0.086 2.894 2.951 fft_wrap_pw1pw2 1081 12.6 0.008 0.017 2.771 2.820 multiply_cannon_multrec 15728 15.4 2.639 2.810 2.647 2.820 qs_ot_get_derivative 96 11.5 0.001 0.001 2.637 2.758 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.422 2.536 apply_single 107 13.6 0.000 0.000 2.421 2.536 ot_diis_step 96 11.5 0.003 0.003 2.477 2.478 fft_wrap_pw1pw2_140 439 13.2 0.222 0.259 2.349 2.451 make_m2s 3932 13.4 0.040 0.048 2.072 2.135 fft3d_ps 1081 14.6 1.022 1.116 1.962 2.037 make_images 3932 14.4 0.107 0.128 1.788 1.848 ------------------------------------------------------------------------------- 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=57.31000000000003, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=63.064, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=28.529, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=23.454, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=22.724, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=16.546, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32omp", name="mp_waitany", label="mp_waitany", y=0.0, yerr=0.0 Plot: name="H2O-64_nonortho_timings_32mpi", title="Timings of H2O-64_nonortho with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="rest", label="rest", y=16.09400000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=23.165, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=21.837, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_cholesky_decompose", label="cp_fm_cholesky_decompose", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.0, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=7.696, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_alltoall_d11v", label="mp_alltoall_d11v", y=6.189, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_32mpi", name="mp_waitany", label="mp_waitany", y=6.596, 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 0.230 0.230 152.656 152.656 qs_energies 1 2.0 0.000 0.000 151.784 151.784 scf_env_do_scf 1 3.0 0.000 0.000 150.333 150.333 qs_ks_update_qs_env 8 5.0 0.000 0.000 115.632 115.632 rebuild_ks_matrix 7 6.0 0.000 0.000 115.577 115.577 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 115.577 115.577 hfx_ks_matrix 7 8.0 0.000 0.000 98.461 98.461 integrate_four_center 7 9.0 1.348 1.348 98.441 98.441 integrate_four_center_main 7 10.0 0.523 0.523 85.858 85.858 integrate_four_center_bin 459 11.0 85.335 85.335 85.335 85.335 init_scf_loop 1 4.0 0.000 0.000 84.405 84.405 scf_env_do_scf_inner_loop 7 4.0 0.001 0.001 65.917 65.917 prepare_preconditioner 1 5.0 0.000 0.000 29.761 29.761 make_preconditioner 1 6.0 0.000 0.000 29.761 29.761 arnoldi_normal_ev 11 9.3 0.001 0.001 17.613 17.613 estimate_cond_num 1 7.0 0.000 0.000 17.569 17.569 build_subspace 28 9.5 0.008 0.008 17.307 17.307 integrate_four_center_load 7 10.0 0.000 0.000 10.983 10.983 hfx_load_balance 1 11.0 0.001 0.001 10.983 10.983 admm_mo_calc_rho_aux 7 8.0 0.000 0.000 9.568 9.568 dbcsr_sym_m_v_mult 562 10.0 0.013 0.013 9.171 9.171 admm_fit_mo_coeffs 7 9.0 0.000 0.000 8.334 8.334 cp_fm_cholesky_invert 2 9.5 7.695 7.695 7.695 7.695 make_full_inverse_cholesky 1 7.0 0.000 0.000 7.247 7.247 DGKS_ortho_d 673 10.6 6.978 6.978 6.979 6.979 Gram_Schmidt_ortho_d 673 10.6 5.657 5.657 5.658 5.658 hfx_load_balance_bin 1 12.0 5.487 5.487 5.487 5.487 hfx_load_balance_count 1 12.0 5.479 5.479 5.479 5.479 dbcsr_copy 1318 10.8 1.423 1.423 4.878 4.878 make_full_single_inverse 1 7.0 0.000 0.000 4.764 4.764 arnoldi_generalized_ev 1 8.0 0.000 0.000 4.678 4.678 purify_mo_diag 7 10.0 0.000 0.000 4.506 4.506 gev_build_subspace 4 9.0 0.004 0.004 4.490 4.490 cp_fm_syevd 7 11.0 0.000 0.000 3.939 3.939 cp_fm_syevd_base 7 12.0 3.939 3.939 3.939 3.939 fit_mo_coeffs 7 10.0 0.000 0.000 3.828 3.828 dbcsr_create_new 3176 12.1 2.358 2.358 3.729 3.729 qs_vxc_create 14 8.0 0.000 0.000 3.694 3.694 xc_vxc_pw_create 14 9.0 0.116 0.116 3.694 3.694 qs_scf_new_mos 7 5.0 0.000 0.000 3.604 3.604 qs_scf_loop_do_ot 7 6.0 0.000 0.000 3.604 3.604 ot_scf_mini 7 7.0 0.000 0.000 3.485 3.485 dbcsr_set 2825 11.8 0.003 0.003 3.286 3.286 dbcsr_zero 2837 12.8 3.284 3.284 3.284 3.284 ------------------------------------------------------------------------------- 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 0.201 0.226 123.735 123.749 qs_energies 1 2.0 0.000 0.000 123.409 123.416 scf_env_do_scf 1 3.0 0.000 0.001 123.027 123.027 qs_ks_update_qs_env 8 5.0 0.000 0.000 120.972 120.972 rebuild_ks_matrix 7 6.0 0.000 0.000 120.964 120.964 qs_ks_build_kohn_sham_matrix 7 7.0 0.001 0.001 120.964 120.964 hfx_ks_matrix 7 8.0 0.000 0.000 114.922 114.923 integrate_four_center 7 9.0 0.046 0.319 114.913 114.914 integrate_four_center_main 7 10.0 0.003 0.003 81.451 102.893 integrate_four_center_bin 448 11.0 81.448 102.889 81.448 102.889 scf_env_do_scf_inner_loop 7 4.0 0.000 0.001 67.494 67.494 init_scf_loop 1 4.0 0.000 0.000 55.531 55.532 mp_sync 70 11.3 21.452 23.063 21.452 23.063 integrate_four_center_load 7 10.0 0.000 0.000 11.386 11.389 hfx_load_balance 1 11.0 0.001 0.001 11.386 11.389 mp_sum_l 1135 8.3 5.695 6.025 5.695 6.025 hfx_load_balance_dist 1 12.0 0.000 0.000 5.556 5.833 hfx_load_balance_bin 1 12.0 2.872 5.656 2.872 5.656 hfx_load_balance_count 1 12.0 2.877 5.649 2.877 5.649 qs_vxc_create 14 8.0 0.000 0.000 2.972 2.972 xc_vxc_pw_create 14 9.0 0.007 0.009 2.971 2.971 xc_rho_set_and_dset_create 14 10.0 0.008 0.009 1.900 2.647 ------------------------------------------------------------------------------- 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=36.02500000000002, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="integrate_four_center_bin", label="integrate_four_center_bin", y=85.335, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=7.695, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="DGKS_ortho_d", label="DGKS_ortho_d", y=6.978, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="Gram_Schmidt_ortho_d", label="Gram_Schmidt_ortho_d", y=5.657, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=5.487, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="hfx_load_balance_count", label="hfx_load_balance_count", y=5.479, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, yerr=0.0 Plot: name="H2O-hyb_timings_32mpi", title="Timings of H2O-hyb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="H2O-hyb_timings_32mpi", name="rest", label="rest", y=9.391000000000005, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="integrate_four_center_bin", label="integrate_four_center_bin", y=81.448, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="DGKS_ortho_d", label="DGKS_ortho_d", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="Gram_Schmidt_ortho_d", label="Gram_Schmidt_ortho_d", y=0.0, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_bin", label="hfx_load_balance_bin", y=2.872, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="hfx_load_balance_count", label="hfx_load_balance_count", y=2.877, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=5.695, yerr=0.0 PlotPoint: plot="H2O-hyb_timings_32mpi", name="mp_sync", label="mp_sync", y=21.452, 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 0.013 0.013 221.470 221.470 qs_energies 1 2.0 0.000 0.000 221.073 221.073 mp2_main 1 3.0 0.000 0.000 196.898 196.898 mp2_gpw_main 1 4.0 0.000 0.000 195.549 195.549 rpa_ri_compute_en 1 5.0 0.000 0.000 186.356 186.356 rpa_num_int 1 6.0 0.000 0.000 186.343 186.343 compute_mat_P_omega 1 7.0 0.003 0.003 127.672 127.672 compute_mat_P_omega_contract 10 8.0 7.860 7.860 127.189 127.189 dbt_total 2336 9.6 0.014 0.014 121.958 121.958 dbt_contract 787 11.0 28.869 28.869 80.724 80.724 dbt_tas_total 1149 12.2 0.173 0.173 49.167 49.167 dbt_tas_multiply 807 12.1 0.003 0.003 48.443 48.443 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 42.216 42.216 dbt_tas_dbm 807 14.1 0.003 0.003 41.486 41.486 dbm_multiply 807 16.1 41.478 41.478 41.478 41.478 dbt_copy 1103 10.7 15.066 15.066 40.489 40.489 compute_mat_P_omega_calc_M_occ 250 9.0 7.898 7.898 38.812 38.812 GW_matrix_operations 10 7.0 0.004 0.004 33.020 33.020 cp_fm_cholesky_invert 10 8.0 32.243 32.243 32.243 32.243 dbt_tas_mm_1N 524 15.1 0.002 0.002 31.569 31.569 scf_env_do_scf 1 3.0 0.000 0.000 23.907 23.907 scf_env_do_scf_inner_loop 17 4.0 0.002 0.002 23.907 23.907 qs_scf_new_mos 17 5.0 0.000 0.000 22.377 22.377 eigensolver 18 5.9 0.001 0.001 20.978 20.978 cp_fm_diag_elpa 18 6.9 0.000 0.000 14.590 14.590 cp_fm_diag_elpa_base 18 7.9 14.553 14.553 14.590 14.590 cp_fm_cholesky_decompose 14 8.1 13.399 13.399 13.399 13.399 dbt_tas_copy 574 11.4 10.466 10.466 12.928 12.928 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 12.710 12.710 compute_QP_energies 1 7.0 0.000 0.000 12.514 12.514 compute_self_energy_cubic_gw 1 8.0 0.074 0.074 12.514 12.514 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 11.927 11.927 RPA_postprocessing_nokp 10 8.0 0.001 0.001 11.044 11.044 dbt_tas_reserve_blocks_index 3261 13.7 5.265 5.265 9.581 9.581 mp2_ri_gpw_compute_in 1 5.0 0.000 0.000 9.186 9.186 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.066 9.066 dbt_reserve_blocks_index 2280 12.5 1.267 1.267 8.121 8.121 dbt_reserve_blocks_index_array 2222 11.6 0.007 0.007 8.095 8.095 dbt_tas_mm_2 251 15.0 0.001 0.001 8.090 8.090 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 7.458 7.458 dbt_copy_nocomm 251 12.0 6.036 6.036 7.169 7.169 cp_fm_cholesky_restore 51 7.0 6.250 6.250 6.250 6.250 contract_cubic_gw 21 9.0 0.000 0.000 5.773 5.773 get_2c_integrals 1 6.0 0.000 0.000 5.298 5.298 ------------------------------------------------------------------------------- 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 0.004 0.028 31.640 31.654 qs_energies 1 2.0 0.000 0.001 31.547 31.547 mp2_main 1 3.0 0.000 0.000 30.513 30.516 mp2_gpw_main 1 4.0 0.000 0.000 30.459 30.459 rpa_ri_compute_en 1 5.0 0.000 0.000 29.232 29.233 rpa_num_int 1 6.0 0.001 0.004 29.227 29.228 dbt_total 2336 9.6 0.011 0.013 26.017 26.024 compute_mat_P_omega 1 7.0 0.001 0.005 24.799 24.825 compute_mat_P_omega_contract 10 8.0 0.373 0.400 24.643 24.648 dbt_contract 787 11.0 0.928 1.251 19.533 19.539 dbt_tas_total 1149 12.2 0.044 0.052 17.504 17.504 dbt_tas_multiply 807 12.1 0.002 0.002 17.438 17.441 dbt_tas_dbm 807 14.1 0.002 0.003 12.507 12.542 dbm_multiply 807 16.1 9.638 10.649 9.638 10.649 compute_mat_P_omega_calc_M_occ 250 9.0 0.353 0.381 7.428 7.428 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 7.261 7.262 mp_sync 8707 11.6 4.601 6.185 4.601 6.185 dbt_tas_mm_2 251 15.0 0.001 0.002 5.967 5.976 dbt_copy 1111 10.7 2.133 2.542 5.590 5.861 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 5.120 5.120 dbt_tas_mm_1N 524 15.1 0.001 0.002 4.361 4.754 mp_waitall_2 3776 14.7 2.665 2.934 2.665 2.934 compute_QP_energies 1 7.0 0.000 0.000 2.846 2.848 compute_self_energy_cubic_gw 1 8.0 0.002 0.003 2.844 2.846 dbt_communicate_buffer 1098 11.7 0.053 0.068 2.565 2.717 contract_cubic_gw 21 9.0 0.000 0.000 2.241 2.241 dbt_tas_replicate 396 14.1 0.662 1.057 1.568 1.752 dbt_reserve_blocks_index_array 2791 11.4 0.009 0.011 1.499 1.737 dbt_reserve_blocks_index 2849 12.4 0.062 0.068 1.498 1.736 dbt_tas_reserve_blocks_index 3300 13.8 0.178 0.240 1.472 1.710 dbm_reserve_blocks 3696 14.8 1.329 1.567 1.329 1.567 mp2_ri_gpw_compute_in 1 5.0 0.000 0.001 1.222 1.225 convert_to_new_pgrid 2421 14.1 0.020 0.027 0.906 1.069 compute_mat_P_omega_copy_M_vir 250 9.0 0.001 0.001 1.060 1.063 dbm_copy 1608 15.1 0.880 1.042 0.880 1.042 scf_env_do_scf 1 3.0 0.000 0.000 0.995 0.995 scf_env_do_scf_inner_loop 17 4.0 0.000 0.002 0.995 0.995 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 0.969 0.973 cp_gemm 105 8.4 0.000 0.000 0.918 0.927 cp_gemm_cosma 105 9.4 0.918 0.927 0.918 0.927 mp_max_i 1992 9.8 0.615 0.858 0.615 0.858 GW_matrix_operations 10 7.0 0.001 0.001 0.704 0.709 dbm_add 807 14.1 0.569 0.651 0.569 0.651 dbt_tas_communicate_buffer 792 16.5 0.027 0.036 0.565 0.642 ------------------------------------------------------------------------------- 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=89.261, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=41.478, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=32.243, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_contract", label="dbt_contract", y=28.869, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="dbt_copy", label="dbt_copy", y=15.066, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=14.553, 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="dbm_reserve_blocks", label="dbm_reserve_blocks", 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=10.346, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=9.638, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_contract", label="dbt_contract", y=0.928, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbt_copy", label="dbt_copy", y=2.133, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.0, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.665, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=1.329, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_32mpi", name="mp_sync", label="mp_sync", y=4.601, 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 0.017 571.279 571.279 qs_forces 1 2.0 0.000 0.000 570.698 570.698 rebuild_ks_matrix 7 6.6 0.000 0.000 549.911 549.911 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 549.910 549.910 hfx_ks_matrix 7 8.6 0.000 0.000 547.956 547.956 dbt_total 4939 11.6 0.030 0.030 490.100 490.100 hfx_ri_update_ks 7 9.6 0.000 0.000 429.142 429.142 hfx_ri_update_ks_Pmat 7 10.6 30.446 30.446 429.139 429.139 qs_energies 1 3.0 0.000 0.000 397.179 397.179 scf_env_do_scf 1 4.0 0.000 0.000 396.697 396.697 qs_ks_update_qs_env 8 6.0 0.000 0.000 376.459 376.459 dbt_contract 1473 13.0 115.569 115.569 360.437 360.437 dbt_tas_total 2391 14.1 1.033 1.033 251.976 251.976 dbt_tas_multiply 1482 14.0 0.004 0.004 233.506 233.506 hfx_ri_update_ks_Pmat_KS 567 11.6 0.004 0.004 232.203 232.203 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 227.928 227.928 dbt_tas_dbm 1482 16.0 0.006 0.006 208.362 208.362 dbm_multiply 1482 18.0 208.346 208.346 208.346 208.346 dbt_tas_mm_2 649 17.1 0.004 0.004 179.734 179.734 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 173.454 173.454 init_scf_loop 2 5.0 0.000 0.000 168.767 168.767 hfx_ri_update_forces 1 7.0 0.000 0.000 118.810 118.810 dbt_copy 2411 12.3 60.528 60.528 111.147 111.147 hfx_ri_update_ks_Pmat_Px3C 567 11.6 0.002 0.002 86.564 86.564 hfx_ri_forces_Pmat_3c 1 8.0 0.002 0.002 64.625 64.625 precalc_derivatives 1 8.0 0.005 0.005 42.861 42.861 hfx_ri_pre_scf_Pmat 1 12.0 0.001 0.001 37.371 37.371 dbt_tas_reserve_blocks_index 7477 15.3 13.463 13.463 25.463 25.463 hfx_ri_update_ks_Pmat_copy_2 567 11.6 0.002 0.002 23.731 23.731 dbt_tas_mm_3T 659 17.1 0.002 0.002 21.987 21.987 dbt_reserve_blocks_index 4998 14.5 2.864 2.864 21.983 21.983 dbt_reserve_blocks_index_array 4963 13.5 0.014 0.014 21.800 21.800 dbt_tas_copy 1555 13.0 15.721 15.721 20.757 20.757 dbt_tas_reshape 906 14.4 0.026 0.026 18.181 18.181 build_3c_derivatives 9 9.0 2.404 2.404 17.552 17.552 prepare_preconditioner 2 6.0 0.000 0.000 17.548 17.548 make_preconditioner 2 7.0 0.000 0.000 17.043 17.043 cp_fm_syevd 12 10.7 0.000 0.000 17.037 17.037 cp_fm_syevd_base 12 11.7 17.037 17.037 17.037 17.037 make_full_all 2 8.0 0.000 0.000 16.555 16.555 hfx_ri_pre_scf_Pmat_RIx3C 81 13.0 0.000 0.000 13.677 13.677 ------------------------------------------------------------------------------- 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 0.004 0.021 56.403 56.414 qs_forces 1 2.0 0.000 0.000 56.216 56.216 rebuild_ks_matrix 7 6.6 0.000 0.000 55.567 55.568 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.010 55.567 55.568 hfx_ks_matrix 7 8.6 0.000 0.001 54.614 54.622 dbt_total 4939 11.6 0.024 0.026 49.308 49.336 dbt_contract 1473 13.0 3.622 4.770 37.399 37.417 hfx_ri_update_ks 7 9.6 0.000 0.000 36.798 36.798 hfx_ri_update_ks_Pmat 7 10.6 1.282 1.678 36.796 36.797 dbt_tas_total 2391 14.1 0.100 0.119 34.395 34.398 qs_energies 1 3.0 0.000 0.000 33.765 33.765 scf_env_do_scf 1 4.0 0.000 0.001 33.632 33.632 qs_ks_update_qs_env 8 6.0 0.000 0.000 33.131 33.131 dbt_tas_multiply 1482 14.0 0.004 0.005 30.236 30.240 dbt_tas_dbm 1482 16.0 0.005 0.005 22.664 22.702 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 22.438 22.438 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 19.697 19.697 hfx_ri_update_ks_Pmat_KS 567 11.6 0.003 0.004 19.414 19.415 dbm_multiply 1482 18.0 15.635 19.044 15.635 19.044 hfx_ri_update_forces 1 7.0 0.000 0.000 17.815 17.823 mp_sync 17669 13.5 11.094 14.443 11.094 14.443 init_scf_loop 2 5.0 0.000 0.000 13.934 13.935 dbt_tas_mm_2 649 17.1 0.003 0.003 12.767 12.779 hfx_ri_forces_Pmat_3c 1 8.0 0.002 0.002 12.612 12.620 hfx_ri_update_ks_Pmat_Px3C 567 11.6 0.002 0.002 8.100 8.106 dbt_copy 2429 12.3 2.319 2.756 6.452 6.839 dbt_tas_mm_3T 659 17.1 0.002 0.002 4.087 4.621 precalc_derivatives 1 8.0 0.001 0.002 4.017 4.017 dbt_tas_mm_3N 163 16.5 0.000 0.001 3.836 3.919 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 3.790 3.790 dbt_tas_merge 649 14.1 1.600 1.982 2.695 3.154 mp_waitall_2 5988 16.1 2.837 3.108 2.837 3.108 mp_max_i 3372 12.5 2.129 2.570 2.129 2.570 dbt_tas_reserve_blocks_index 7508 15.4 0.430 0.569 2.161 2.562 dbt_tas_replicate 909 15.6 0.671 0.842 2.300 2.387 hfx_ri_pre_scf_Pmat_RIx3C 81 13.0 0.000 0.000 2.187 2.200 dbm_reserve_blocks 8417 16.2 1.839 2.182 1.839 2.182 dbt_tas_communicate_buffer 1825 16.3 0.057 0.072 1.963 2.158 dbt_reserve_blocks_index 5399 14.4 0.114 0.130 1.826 2.131 dbt_reserve_blocks_index_array 5364 13.5 0.012 0.015 1.822 2.129 build_3c_derivatives 9 9.0 0.230 0.351 1.957 1.960 dbt_tas_reshape 916 14.4 0.008 0.010 1.767 1.925 mp_alltoall_i 3084 15.2 1.556 1.816 1.556 1.816 convert_to_new_pgrid 4446 16.0 0.031 0.038 1.388 1.670 dbt_communicate_buffer 1257 13.5 0.042 0.052 1.537 1.650 dbm_copy 3043 16.9 1.356 1.638 1.356 1.638 hfx_ri_update_ks_Pmat_copy_2 567 11.6 0.001 0.002 1.511 1.519 mp_sum_l 38201 15.3 1.111 1.361 1.111 1.361 ------------------------------------------------------------------------------- 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=139.35299999999995, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbm_multiply", label="dbm_multiply", y=208.346, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_contract", label="dbt_contract", y=115.569, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="dbt_copy", label="dbt_copy", y=60.528, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=30.446, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="cp_fm_syevd_base", label="cp_fm_syevd_base", y=17.037, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32omp", name="mp_sync", label="mp_sync", y=0.0, 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 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=19.613999999999997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbm_multiply", label="dbm_multiply", y=15.635, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_contract", label="dbt_contract", y=3.622, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="dbt_copy", label="dbt_copy", y=2.319, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=1.282, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="cp_fm_syevd_base", label="cp_fm_syevd_base", y=0.0, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_sync", label="mp_sync", y=11.094, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_32mpi", name="mp_waitall_2", label="mp_waitall_2", y=2.837, 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 0.014 0.014 266.927 266.927 qs_energies 1 2.0 0.000 0.000 266.743 266.743 mp2_main 1 3.0 0.000 0.000 231.776 231.776 mp2_gpw_main 1 4.0 0.001 0.001 227.235 227.235 mp2_ri_gpw_compute_in 1 5.0 0.369 0.369 170.995 170.995 mp2_ri_gpw_compute_in_loop 1 6.0 0.009 0.009 145.404 145.404 mp2_eri_3c_integrate_gpw 2656 7.0 0.012 0.012 111.427 111.427 integrate_v_rspace 2666 8.0 5.002 5.002 97.890 97.890 grid_integrate_task_list 2666 9.0 90.810 90.810 90.810 90.810 mp2_ri_gpw_compute_en 1 5.0 0.066 0.066 56.213 56.213 mp2_ri_gpw_compute_en_RI_loop 1 6.0 11.756 11.756 54.569 54.569 scf_env_do_scf 1 3.0 0.000 0.000 33.848 33.848 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 33.847 33.847 qs_scf_new_mos 10 5.0 0.000 0.000 32.542 32.542 mp2_ri_gpw_compute_en_expansio 2080 7.0 2.055 2.055 28.245 28.245 dbcsr_multiply_generic 5322 8.0 0.204 0.204 27.977 27.977 ao_to_mo_and_store_B_mult_1 2656 7.0 0.009 0.009 27.950 27.950 offload_gemm 2080 8.0 26.190 26.190 26.190 26.190 eigensolver 11 5.8 0.001 0.001 25.319 25.319 get_2c_integrals 1 6.0 0.000 0.000 25.137 25.137 calculate_wavefunction 5312 9.0 16.399 16.399 24.056 24.056 cp_fm_diag_elpa 11 6.8 0.000 0.000 22.938 22.938 cp_fm_diag_elpa_base 11 7.8 22.791 22.791 22.938 22.938 compute_2c_integrals 1 7.0 0.006 0.006 18.806 18.806 compute_2c_integrals_loop_lm 1 8.0 0.011 0.011 18.787 18.787 mp2_eri_2c_integrate_gpw 1 9.0 3.363 3.363 18.776 18.776 multiply_cannon 5322 9.0 4.257 4.257 16.703 16.703 pw_transfer 63872 10.6 0.839 0.839 11.957 11.957 multiply_cannon_loop 5322 10.0 0.324 0.324 10.893 10.893 fft_wrap_pw1pw2 53228 11.4 0.109 0.109 10.812 10.812 qs_diis_b_step 9 6.0 0.000 0.000 9.339 9.339 multiply_cannon_multrec 5322 11.0 9.300 9.300 9.329 9.329 fill_local_i_aL 4160 7.0 8.786 8.786 8.786 8.786 make_m2s 10644 9.0 0.064 0.064 8.590 8.590 cp_fm_symm 18 7.0 8.300 8.300 8.300 8.300 make_images 10644 10.0 3.192 3.192 7.966 7.966 fft_wrap_pw1pw2_20 21271 12.4 0.582 0.582 7.703 7.703 fft3d_s 53229 13.4 6.934 6.934 6.967 6.967 ao_to_mo_and_store_B_E_Ex_1 2656 7.0 2.199 2.199 5.921 5.921 mp2_ri_gpw_compute_en_ener 2080 7.0 5.779 5.779 5.779 5.779 cp_fm_triangular_invert 2 6.0 5.626 5.626 5.626 5.626 ------------------------------------------------------------------------------- From /workspace/artifacts/RI-MP2_ammonia_32mpi.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.020 42.398 42.409 qs_energies 1 2.0 0.000 0.000 42.291 42.292 mp2_main 1 3.0 0.000 0.001 40.037 40.038 mp2_gpw_main 1 4.0 0.001 0.001 39.924 39.924 mp2_ri_gpw_compute_in 1 5.0 0.043 0.044 17.914 22.804 mp2_ri_gpw_compute_en 1 5.0 0.282 0.286 21.934 22.338 mp2_ri_gpw_compute_in_loop 1 6.0 0.001 0.001 16.266 21.156 mp2_eri_3c_integrate_gpw 83 7.0 0.001 0.001 14.351 19.259 integrate_v_rspace 93 8.1 0.097 0.105 14.295 19.096 grid_integrate_task_list 93 9.1 13.952 18.804 13.952 18.804 mp2_ri_gpw_compute_en_RI_loop 1 6.0 0.459 0.546 14.657 15.062 mp2_ri_gpw_compute_en_expansio 65 7.0 0.094 0.123 10.586 11.131 offload_gemm 65 8.0 10.492 11.041 10.492 11.041 mp2_ri_get_sizes 1 6.0 0.000 0.000 4.891 5.295 mp_min_d 1 7.0 4.891 5.295 4.891 5.295 mp2_ri_gpw_compute_en_comm 65 7.0 0.194 0.268 3.029 3.888 mp_sendrecv_dm3 390 8.0 2.157 3.244 2.157 3.244 scf_env_do_scf 1 3.0 0.000 0.000 2.118 2.119 scf_env_do_scf_inner_loop 10 4.0 0.000 0.002 2.118 2.119 dbcsr_multiply_generic 176 8.0 0.007 0.008 1.651 1.871 ao_to_mo_and_store_B_mult_1 83 7.0 0.001 0.001 1.635 1.854 mp2_ri_create_group 1 6.0 0.000 0.000 1.680 1.701 replicate_iaK_2intgroup 1 7.0 1.140 1.252 1.585 1.701 get_2c_integrals 1 6.0 0.000 0.000 1.519 1.541 compute_2c_integrals 1 7.0 0.002 0.004 1.320 1.334 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 0.978 1.263 mp2_eri_2c_integrate_gpw 1 9.0 0.208 0.315 0.977 1.261 fill_local_i_aL 520 7.8 0.966 1.240 0.966 1.240 qs_scf_new_mos 10 5.0 0.000 0.000 1.033 1.093 calculate_wavefunction 166 9.0 0.498 0.704 0.843 1.087 multiply_cannon 176 9.0 0.013 0.015 0.981 1.060 eigensolver 11 5.8 0.001 0.001 1.029 1.030 multiply_cannon_loop 176 10.0 0.002 0.002 0.926 1.004 cp_fm_diag_elpa 11 6.8 0.000 0.000 0.861 0.862 multiply_cannon_multrec 246 11.0 0.811 0.852 0.816 0.857 cp_fm_redistribute_end 11 7.8 0.329 0.853 0.338 0.856 ------------------------------------------------------------------------------- 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=98.98100000000002, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=90.81, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="offload_gemm", label="offload_gemm", y=26.19, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=22.791, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="calculate_wavefunction", label="calculate_wavefunction", y=16.399, 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=11.756, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="mp_min_d", label="mp_min_d", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32omp", name="replicate_iaK_2intgroup", label="replicate_iaK_2intgroup", y=0.0, 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=8.809000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.952, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="offload_gemm", label="offload_gemm", y=10.492, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=0.0, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="calculate_wavefunction", label="calculate_wavefunction", y=0.498, 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=0.459, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_min_d", label="mp_min_d", y=4.891, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="replicate_iaK_2intgroup", label="replicate_iaK_2intgroup", y=1.14, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_32mpi", name="mp_sendrecv_dm3", label="mp_sendrecv_dm3", y=2.157, 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 0.074 0.074 214.711 214.711 qs_energies 1 2.0 0.000 0.000 213.370 213.370 scf_env_do_scf 1 3.0 0.000 0.000 204.107 204.107 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 204.107 204.107 qs_scf_new_mos 15 5.0 0.000 0.000 127.994 127.994 eigensolver 15 6.0 0.001 0.001 120.468 120.468 cp_fm_diag_elpa 15 7.0 0.000 0.000 107.757 107.757 cp_fm_diag_elpa_base 15 8.0 105.076 105.076 107.757 107.757 qs_ks_update_qs_env 15 5.0 0.000 0.000 49.182 49.182 rebuild_ks_matrix 15 6.0 0.000 0.000 48.977 48.977 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 48.977 48.977 qs_vxc_create 15 8.0 0.028 0.028 33.045 33.045 calculate_dispersion_nonloc 15 9.0 7.139 7.139 29.047 29.047 qs_rho_update_rho 16 5.0 0.000 0.000 23.888 23.888 calculate_rho_elec 16 6.0 0.218 0.218 23.887 23.887 grid_collocate_task_list 16 7.0 22.625 22.625 22.625 22.625 pw_transfer 1191 10.0 0.050 0.050 21.660 21.660 fft_wrap_pw1pw2 1086 11.0 0.007 0.007 21.503 21.503 fft_wrap_pw1pw2_150 765 12.0 3.190 3.190 15.735 15.735 sum_up_and_integrate 15 8.0 0.040 0.040 14.780 14.780 integrate_v_rspace 15 9.0 0.032 0.032 14.740 14.740 grid_integrate_task_list 15 10.0 14.242 14.242 14.242 14.242 cp_fm_cholesky_restore 45 7.0 10.360 10.360 10.360 10.360 fft3d_s 1087 13.0 10.290 10.290 10.297 10.297 pw_scatter_s 585 13.1 6.357 6.357 6.357 6.357 init_scf_run 1 3.0 0.000 0.000 5.731 5.731 fft_wrap_pw1pw2_200 197 12.3 0.504 0.504 5.573 5.573 copy_dbcsr_to_fm 16 5.9 0.000 0.000 5.505 5.505 dbcsr_complete_redistribute 46 8.3 2.195 2.195 5.090 5.090 cp_fm_upper_to_full 30 8.0 5.031 5.031 5.031 5.031 vdW_energy 15 10.0 4.432 4.432 4.432 4.432 gspace_mixing 14 5.0 0.170 0.170 4.360 4.360 ------------------------------------------------------------------------------- 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 0.011 0.025 64.832 64.842 qs_energies 1 2.0 0.000 0.000 64.573 64.578 scf_env_do_scf 1 3.0 0.000 0.001 60.236 60.236 scf_env_do_scf_inner_loop 15 4.0 0.001 0.003 60.236 60.236 qs_ks_update_qs_env 15 5.0 0.000 0.000 25.340 25.362 rebuild_ks_matrix 15 6.0 0.000 0.000 25.308 25.329 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.003 25.308 25.329 qs_rho_update_rho 16 5.0 0.000 0.000 22.660 22.666 calculate_rho_elec 16 6.0 0.006 0.007 22.660 22.666 grid_collocate_task_list 16 7.0 21.183 21.700 21.183 21.700 sum_up_and_integrate 15 8.0 0.006 0.008 15.099 15.151 integrate_v_rspace 15 9.0 0.001 0.001 15.094 15.148 grid_integrate_task_list 15 10.0 13.785 14.306 13.785 14.306 qs_scf_new_mos 15 5.0 0.000 0.000 13.094 13.206 eigensolver 15 6.0 0.001 0.002 12.166 12.206 qs_vxc_create 15 8.0 0.001 0.001 9.924 9.936 cp_fm_diag_elpa 15 7.0 0.000 0.000 8.786 8.799 cp_fm_diag_elpa_base 15 8.0 8.643 8.674 8.779 8.781 calculate_dispersion_nonloc 15 9.0 0.916 1.733 8.162 8.189 pw_transfer 1191 10.0 0.068 0.081 7.627 7.735 fft_wrap_pw1pw2 1086 11.0 0.011 0.013 7.480 7.637 fft3d_ps 1086 13.0 2.289 2.564 5.822 6.174 fft_wrap_pw1pw2_150 765 12.0 0.238 0.289 5.148 5.261 mp_alltoall_z22v 1086 15.0 2.985 3.734 2.985 3.734 cp_fm_cholesky_restore 45 7.0 3.231 3.297 3.231 3.297 yz_to_x 501 13.9 0.202 0.259 2.378 2.758 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.553 2.553 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 2.231 2.424 fft_wrap_pw1pw2_200 197 12.3 0.163 0.199 2.218 2.270 rs_pw_transfer 158 9.4 0.001 0.002 1.439 1.927 xc_vxc_pw_create 15 9.0 0.014 0.018 1.761 1.789 density_rs2pw 16 7.0 0.001 0.001 1.356 1.728 mp_waitany 520 11.3 0.996 1.617 0.996 1.617 init_scf_run 1 3.0 0.000 0.000 1.515 1.515 scf_env_initial_rho_setup 1 4.0 0.000 0.000 1.435 1.435 build_core_ppnl 1 5.0 1.283 1.428 1.283 1.428 x_to_yz 585 14.1 0.326 0.375 1.134 1.412 rs_pw_transfer_RS2PW_200 18 8.8 0.038 0.044 0.746 1.408 vdW_energy 15 10.0 1.277 1.343 1.277 1.343 ------------------------------------------------------------------------------- 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=52.11800000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=105.076, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=22.625, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=14.242, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=10.36, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32omp", name="fft3d_s", label="fft3d_s", y=10.29, 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=15.004999999999988, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=8.643, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=21.183, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=13.785, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_32mpi", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=3.231, 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="mp_alltoall_z22v", label="mp_alltoall_z22v", y=2.985, 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 0.075 0.075 272.535 272.535 qs_energies 1 2.0 0.000 0.000 272.399 272.399 ls_scf 1 3.0 0.000 0.000 271.173 271.173 ls_scf_main 1 4.0 0.002 0.002 256.642 256.642 density_matrix_trs4 11 5.0 0.012 0.012 163.396 163.396 dbcsr_multiply_generic 185 6.1 0.770 0.770 101.129 101.129 ls_scf_dm_to_ks 11 5.0 0.000 0.000 87.439 87.439 matrix_ls_to_qs 11 6.0 0.000 0.000 84.178 84.178 multiply_cannon 185 7.1 3.412 3.412 64.611 64.611 arnoldi_extremal 12 6.1 0.000 0.000 55.707 55.707 arnoldi_normal_ev 12 7.1 0.014 0.014 55.706 55.706 build_subspace 23 8.1 0.091 0.091 54.854 54.854 multiply_cannon_loop 185 8.1 0.629 0.629 47.664 47.664 dbcsr_copy_into_existing 11 7.0 47.155 47.155 47.156 47.156 multiply_cannon_multrec 185 9.1 45.670 45.670 45.709 45.709 dbcsr_complete_redistribute 23 7.5 30.450 30.450 40.816 40.816 matrix_decluster 11 7.0 0.000 0.000 37.022 37.022 make_m2s 370 7.1 0.046 0.046 29.960 29.960 dbcsr_matrix_vector_mult 652 9.0 0.170 0.170 29.365 29.365 make_images 370 8.1 10.776 10.776 28.297 28.297 dbcsr_matrix_vector_mult_local 652 10.0 17.692 17.692 17.696 17.696 dbcsr_sort_indices 1103 9.9 16.727 16.727 16.727 16.727 dbcsr_finalize 646 7.5 0.404 0.404 15.971 15.971 quick_finalize 395 10.0 0.384 0.384 14.587 14.587 dbcsr_merge_all 597 8.5 3.039 3.039 13.724 13.724 ls_scf_init_scf 1 4.0 0.000 0.000 13.491 13.491 dbcsr_special_finalize 370 9.1 0.002 0.002 13.460 13.460 setup_rec_index_2d 370 8.1 13.391 13.391 13.391 13.391 ls_scf_init_matrix_S 1 5.0 0.000 0.000 13.161 13.161 DGKS_ortho_d 702 9.1 12.523 12.523 12.526 12.526 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 12.426 12.426 Gram_Schmidt_ortho_d 702 9.1 10.931 10.931 10.932 10.932 tree_to_linear_d 110 9.4 9.351 9.351 9.351 9.351 matrix_qs_to_ls 12 5.1 0.000 0.000 6.057 6.057 matrix_cluster 12 6.1 0.000 0.000 6.057 6.057 ------------------------------------------------------------------------------- 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 0.006 0.020 66.173 66.184 qs_energies 1 2.0 0.000 0.000 66.094 66.094 ls_scf 1 3.0 0.000 0.000 66.036 66.037 ls_scf_main 1 4.0 0.000 0.007 63.516 63.517 density_matrix_trs4 11 5.0 0.006 0.018 60.962 61.014 dbcsr_multiply_generic 185 6.1 0.054 0.075 57.526 57.720 multiply_cannon 185 7.1 0.029 0.037 48.097 48.641 multiply_cannon_loop 185 8.1 0.102 0.128 45.812 46.556 multiply_cannon_multrec 1480 9.1 28.608 31.546 28.854 31.804 mp_waitall_1 11936 10.3 15.594 19.847 15.594 19.847 multiply_cannon_metrocomm3 1480 9.1 0.013 0.017 9.260 15.760 multiply_cannon_metrocomm1 1480 9.1 0.007 0.009 3.659 7.945 make_m2s 370 7.1 0.044 0.046 6.700 6.783 make_images 370 8.1 0.688 0.795 6.567 6.653 calculate_norms 2960 9.1 3.879 4.871 3.879 4.871 make_images_data 370 9.1 0.008 0.011 2.888 3.144 arnoldi_extremal 12 6.1 0.000 0.000 2.789 2.808 arnoldi_normal_ev 12 7.1 0.001 0.004 2.789 2.808 build_subspace 23 8.1 0.017 0.020 2.692 2.694 hybrid_alltoall_any 393 9.9 0.165 0.850 2.498 2.693 mp_sum_l 1119 5.6 1.786 2.418 1.786 2.418 dbcsr_matrix_vector_mult 652 9.0 0.009 0.049 2.099 2.381 ls_scf_dm_to_ks 11 5.0 0.000 0.000 2.197 2.282 dbcsr_matrix_vector_mult_local 652 10.0 1.699 2.084 1.700 2.086 dbcsr_complete_redistribute 23 7.5 1.169 1.483 1.859 2.023 matrix_ls_to_qs 11 6.0 0.000 0.000 1.789 1.971 ls_scf_init_scf 1 4.0 0.000 0.000 1.952 1.953 ls_scf_init_matrix_S 1 5.0 0.000 0.000 1.927 1.933 matrix_decluster 11 7.0 0.000 0.000 1.660 1.811 make_images_pack 370 9.1 1.577 1.799 1.580 1.804 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 1.759 1.761 dbcsr_multiply_generic_mpsum_f 137 7.1 0.000 0.000 1.005 1.511 dbcsr_finalize 646 7.5 0.007 0.008 1.254 1.435 buffer_matrices_ensure_size 370 8.1 1.194 1.433 1.194 1.433 ------------------------------------------------------------------------------- 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=114.84100000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_copy_into_existing", label="dbcsr_copy_into_existing", y=47.155, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.67, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=30.45, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=17.692, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="dbcsr_sort_indices", label="dbcsr_sort_indices", y=16.727, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="calculate_norms", label="calculate_norms", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="bench_dftb_timings_32mpi", title="Timings of bench_dftb with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_32mpi", name="rest", label="rest", y=13.437999999999995, 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="multiply_cannon_multrec", label="multiply_cannon_multrec", y=28.608, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=1.169, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=1.699, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="dbcsr_sort_indices", label="dbcsr_sort_indices", y=0.0, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="calculate_norms", label="calculate_norms", y=3.879, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=1.786, yerr=0.0 PlotPoint: plot="bench_dftb_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=15.594, 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 0.007 0.007 71.384 71.384 lib_test 1 2.0 0.000 0.000 71.335 71.335 dbcsr_run_tests 3 3.0 0.002 0.002 71.335 71.335 test_multiplies_multiproc 3 4.0 0.001 0.001 55.904 55.904 dbcsr_redistribute 9 5.0 37.166 37.166 38.658 38.658 dbcsr_multiply_generic 9 5.0 0.001 0.001 15.598 15.598 dbcsr_make_random_matrix 9 4.0 12.594 12.594 15.331 15.331 multiply_cannon 9 6.0 0.001 0.001 11.059 11.059 multiply_cannon_loop 9 7.0 0.032 0.032 10.701 10.701 multiply_cannon_multrec 9 8.0 10.669 10.669 10.669 10.669 dbcsr_finalize 27 5.7 0.039 0.039 5.076 5.076 dbcsr_merge_all 18 6.5 1.746 1.746 4.313 4.313 dbcsr_data_release 975 7.6 2.631 2.631 2.631 2.631 tree_to_linear_d 9 7.0 1.783 1.783 1.783 1.783 make_m2s 18 6.0 0.001 0.001 1.600 1.600 make_images 18 7.0 0.523 0.523 1.555 1.555 ------------------------------------------------------------------------------- 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 0.002 0.010 17.126 17.131 lib_test 1 2.0 0.000 0.000 17.095 17.111 dbcsr_run_tests 3 3.0 0.000 0.001 17.094 17.110 test_multiplies_multiproc 3 4.0 0.000 0.002 16.251 16.293 dbcsr_multiply_generic 9 5.0 0.001 0.001 14.502 14.592 multiply_cannon 9 6.0 0.001 0.002 12.895 13.261 multiply_cannon_loop 9 7.0 0.002 0.002 12.631 13.017 multiply_cannon_multrec 72 8.0 10.480 11.044 10.481 11.045 mp_waitall_1 576 9.2 2.443 3.314 2.443 3.314 multiply_cannon_metrocomm1 72 8.0 0.001 0.001 1.882 2.927 mp_sum_l 390 2.5 0.434 1.028 0.434 1.028 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.428 1.021 dbcsr_make_random_matrix 9 4.0 0.679 0.892 0.813 0.981 dbcsr_data_release 444 7.6 0.616 0.738 0.616 0.738 make_m2s 18 6.0 0.001 0.001 0.643 0.682 make_images 18 7.0 0.024 0.029 0.639 0.679 multiply_cannon_metrocomm3 72 8.0 0.000 0.000 0.261 0.671 dbcsr_destroy 111 5.9 0.002 0.053 0.512 0.637 dbcsr_finalize 27 5.7 0.000 0.000 0.556 0.624 dbcsr_checksum 6 5.0 0.153 0.513 0.523 0.523 dbcsr_merge_all 18 6.5 0.079 0.096 0.449 0.505 dbcsr_redistribute 9 5.0 0.217 0.259 0.408 0.436 mp_sum_d 191 1.2 0.371 0.392 0.371 0.392 make_images_data 18 8.0 0.000 0.001 0.331 0.389 hybrid_alltoall_any 18 9.0 0.027 0.113 0.294 0.346 ------------------------------------------------------------------------------- Plot: name="dbcsr_timings_32omp", title="Timings of dbcsr with 32 OpenMP Threads", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32omp", name="rest", label="rest", y=6.540999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_redistribute", label="dbcsr_redistribute", y=37.166, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=12.594, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.669, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="dbcsr_data_release", label="dbcsr_data_release", y=2.631, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="tree_to_linear_d", label="tree_to_linear_d", y=1.783, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_sum_l", label="mp_sum_l", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32omp", name="mp_waitall_1", label="mp_waitall_1", y=0.0, yerr=0.0 Plot: name="dbcsr_timings_32mpi", title="Timings of dbcsr with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_32mpi", name="rest", label="rest", y=2.2570000000000014, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_redistribute", label="dbcsr_redistribute", y=0.217, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=0.679, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.48, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="dbcsr_data_release", label="dbcsr_data_release", y=0.616, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="tree_to_linear_d", label="tree_to_linear_d", y=0.0, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_sum_l", label="mp_sum_l", y=0.434, yerr=0.0 PlotPoint: plot="dbcsr_timings_32mpi", name="mp_waitall_1", label="mp_waitall_1", y=2.443, 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 0.041 0.041 151.831 151.831 qs_mol_dyn_low 1 2.0 0.003 0.003 150.073 150.073 velocity_verlet 5 3.0 0.003 0.003 122.569 122.569 qmmm_el_coupling 6 3.8 0.000 0.000 97.128 97.128 qmmm_elec_with_gaussian 6 4.8 0.089 0.089 97.124 97.124 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 96.416 96.416 qmmm_elec_gaussian_low_G 6 6.8 95.567 95.567 95.567 95.567 qs_forces 6 3.8 0.000 0.000 43.977 43.977 qs_energies 6 4.8 0.000 0.000 39.684 39.684 scf_env_do_scf 6 5.8 0.001 0.001 36.076 36.076 scf_env_do_scf_inner_loop 39 6.8 0.004 0.004 25.640 25.640 rebuild_ks_matrix 45 8.4 0.000 0.000 24.326 24.326 qs_ks_build_kohn_sham_matrix 45 9.4 0.005 0.005 24.326 24.326 qs_ks_update_qs_env 45 7.8 0.000 0.000 20.535 20.535 pw_transfer 966 12.3 0.046 0.046 16.060 16.060 fft_wrap_pw1pw2 801 13.6 0.006 0.006 15.871 15.871 fft_wrap_pw1pw2_150 507 15.2 1.940 1.940 15.443 15.443 qs_vxc_create 45 10.4 0.001 0.001 12.790 12.790 xc_vxc_pw_create 45 11.4 0.676 0.676 12.789 12.789 init_scf_loop 6 6.8 0.000 0.000 10.431 10.431 xc_pw_derive 270 13.4 0.002 0.002 8.688 8.688 fft3d_s 802 15.6 7.481 7.481 7.489 7.489 prepare_preconditioner 6 7.8 0.000 0.000 7.090 7.090 qs_rho_update_rho 45 7.9 0.000 0.000 7.084 7.084 calculate_rho_elec 45 8.9 0.562 0.562 7.084 7.084 make_preconditioner 6 8.8 0.000 0.000 6.835 6.835 xc_rho_set_and_dset_create 45 12.4 0.690 0.690 6.667 6.667 make_full_all 6 9.8 0.001 0.001 6.527 6.527 qmmm_forces 6 3.8 0.001 0.001 5.642 5.642 xc_pw_divergence 45 12.4 0.001 0.001 5.380 5.380 qmmm_forces_with_gaussian 6 4.8 0.083 0.083 5.340 5.340 pw_scatter_s 429 15.8 5.181 5.181 5.181 5.181 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 4.555 4.555 qs_ks_ddapc 45 10.4 0.001 0.001 4.231 4.231 pw_integral_ab 2539 7.4 4.207 4.207 4.207 4.207 qmmm_forces_gaussian_low_G 6 6.8 3.857 3.857 3.857 3.857 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 3.799 3.799 grid_collocate_task_list 45 9.9 3.441 3.441 3.441 3.441 cp_fm_diag_elpa 18 11.2 0.000 0.000 3.381 3.381 cp_fm_diag_elpa_base 18 12.2 3.374 3.374 3.381 3.381 sum_up_and_integrate 45 10.4 0.114 0.114 3.151 3.151 density_rs2pw 45 9.9 0.002 0.002 3.081 3.081 integrate_v_rspace 45 11.4 0.033 0.033 3.037 3.037 ------------------------------------------------------------------------------- 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 0.027 0.046 56.283 56.294 qs_mol_dyn_low 1 2.0 0.003 0.015 55.128 55.184 qs_forces 6 3.8 0.000 0.001 39.555 39.555 qs_energies 6 4.8 0.000 0.001 37.747 37.747 scf_env_do_scf 6 5.8 0.000 0.001 36.782 36.782 scf_env_do_scf_inner_loop 113 6.2 0.002 0.016 35.326 35.327 rebuild_ks_matrix 119 8.1 0.000 0.000 25.572 25.583 qs_ks_build_kohn_sham_matrix 119 9.1 0.014 0.017 25.572 25.582 qs_ks_update_qs_env 119 7.3 0.001 0.001 24.075 24.086 velocity_verlet 5 3.0 0.002 0.003 23.288 23.291 pw_transfer 2446 12.3 0.152 0.179 16.061 16.549 fft_wrap_pw1pw2 2059 13.4 0.020 0.024 15.703 16.278 fft_wrap_pw1pw2_150 1321 14.9 1.101 1.344 15.006 15.442 fft3d_ps 2059 15.4 6.291 7.312 11.759 12.848 qs_vxc_create 119 10.1 0.002 0.002 12.555 12.561 xc_vxc_pw_create 119 11.1 0.137 0.217 12.553 12.559 qs_rho_update_rho 119 7.3 0.000 0.001 11.047 11.059 calculate_rho_elec 119 8.3 0.048 0.054 11.046 11.058 xc_pw_derive 714 13.1 0.009 0.012 9.417 9.704 sum_up_and_integrate 119 10.1 0.050 0.071 9.557 9.629 integrate_v_rspace 119 11.1 0.003 0.004 9.507 9.589 qmmm_forces 6 3.8 0.002 0.002 7.498 7.499 rs_pw_transfer 988 11.5 0.010 0.013 7.061 7.361 qmmm_el_coupling 6 3.8 0.000 0.000 7.110 7.309 qmmm_elec_with_gaussian 6 4.8 0.307 0.362 7.108 7.307 qmmm_forces_with_gaussian 6 4.8 0.310 0.372 6.975 7.241 xc_rho_set_and_dset_create 119 12.1 0.335 0.483 6.141 6.536 density_rs2pw 119 9.3 0.005 0.006 6.133 6.356 xc_pw_divergence 119 12.1 0.004 0.006 6.045 6.301 mp_alltoall_z22v 2059 17.4 4.145 5.972 4.145 5.972 potential_pw2rs 119 12.1 0.006 0.008 5.396 5.427 grid_collocate_task_list 119 9.3 4.671 5.086 4.671 5.086 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 3.781 4.031 grid_integrate_task_list 119 12.1 3.833 4.007 3.833 4.007 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 3.707 3.899 yz_to_x 964 16.0 0.481 0.702 2.503 3.548 x_to_yz 1095 16.8 0.794 0.896 2.918 3.519 mp_waitany 4028 12.8 2.498 3.435 2.498 3.435 qmmm_forces_gaussian_low_G 6 6.8 3.127 3.377 3.127 3.377 qmmm_elec_gaussian_low_G 6 6.8 3.166 3.357 3.166 3.357 rs_pw_transfer_PW2RS_150 125 13.9 1.117 1.388 2.721 2.812 rs_pw_transfer_RS2PW_150 125 11.2 0.894 1.190 2.303 2.612 pw_restrict_s3 18 5.8 1.272 1.503 2.291 2.523 mp_waitall_1 188862 16.2 1.843 2.269 1.843 2.269 qmmm_elec_with_gaussian:spline 6 5.8 0.000 0.000 1.947 2.129 pw_prolongate_s3 18 6.8 1.094 1.256 1.947 2.129 qs_scf_new_mos 113 7.2 0.000 0.000 2.027 2.034 qs_scf_loop_do_ot 113 8.2 0.000 0.000 2.027 2.034 dbcsr_multiply_generic 2588 12.3 0.055 0.064 1.956 2.022 ot_scf_mini 113 9.2 0.001 0.001 1.947 1.953 qs_ks_ddapc 119 10.1 0.002 0.002 1.803 1.905 mp_sum_dm3 33 5.7 1.653 1.792 1.653 1.792 pw_scatter_p 1095 15.8 1.667 1.707 1.667 1.707 mp_sum_d 5820 12.2 1.050 1.643 1.050 1.643 pw_gather_p 964 15.0 1.129 1.547 1.129 1.547 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 1.523 1.526 pw_integral_ab 2761 7.7 1.022 1.211 1.391 1.509 init_scf_loop 6 6.8 0.000 0.004 1.453 1.453 ot_mini 113 10.2 0.000 0.000 1.209 1.215 rs_pw_transfer_PW2RS_40 119 14.1 0.188 0.233 0.941 1.134 ------------------------------------------------------------------------------- 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=32.09700000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=95.567, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_s", label="fft3d_s", y=7.481, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_scatter_s", label="pw_scatter_s", y=5.181, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="pw_integral_ab", label="pw_integral_ab", y=4.207, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.857, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_collocate_task_list", label="grid_collocate_task_list", y=3.441, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="fft3d_ps", label="fft3d_ps", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32omp", name="grid_integrate_task_list", label="grid_integrate_task_list", y=0.0, yerr=0.0 Plot: name="MQAE_single_node_timings_32mpi", title="Timings of MQAE_single_node with 32 MPI Ranks", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_32mpi", name="rest", label="rest", y=30.028, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=3.166, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_s", label="fft3d_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_scatter_s", label="pw_scatter_s", y=0.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="pw_integral_ab", label="pw_integral_ab", y=1.022, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=3.127, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_collocate_task_list", label="grid_collocate_task_list", y=4.671, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.145, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="fft3d_ps", label="fft3d_ps", y=6.291, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_32mpi", name="grid_integrate_task_list", label="grid_integrate_task_list", y=3.833, yerr=0.0 Summary: Performance test took 48 minutes. Status: OK Removing intermediate container 11603e7e73c7 ---> c65fc86a88d2 Step 41/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 5edaab7d3b73 Removing intermediate container 5edaab7d3b73 ---> 67e48236e212 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 67e48236e212 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-perf-openmp-arch-14b:master Pushing new image... done. #################### Running Image cp2k-perf-openmp #################### Uploading artifacts... done EndDate: 2022-05-01 20:31:03+00:00