StartDate: 2026-09-25 00:07:21+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 2c0d6796eb45c01589860656ec26073eab0553de CommitTime: 2026-09-24 21:41:52 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: libcp2k: Expose the potential stress tensor in the C API (#6061) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=2c0d6796eb45c01589860656ec26073eab0553de SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 499.7MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> 701d6de4f279 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> b1458753727b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in c509d7d0de89 No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1099) Installing dependencies and CP2K requires CMake but CMake is not enabled, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 12 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - eigen - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt - libgint Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container c509d7d0de89 ---> a566481d1629 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> a6c18fe493bd Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in a98a71681252 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Installing CMake ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container a98a71681252 ---> e1cded7b41c6 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 13588fbc6135 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 22442086b764 ==================== Installing MPICH ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 550.00 seconds. ---> Removed intermediate container 22442086b764 ---> 2e642206ca80 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> ee32b1115730 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 5e82ed298485 ==================== Installing OpenBLAS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.34.tar.gz -O OpenBLAS-0.3.34.tar.gz OpenBLAS-0.3.34.tar.gz: OK Checksum of OpenBLAS-0.3.34.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.34 Installing OpenBLAS library for native target Step openblas took 310.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 5e82ed298485 ---> 126bcaa2f583 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3c2da736e1ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 8a3436ff9858 ==================== Installing FFTW ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 167.00 seconds. ==================== Installing Eigen ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 4.00 seconds. ==================== Installing LIBINT ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 528.00 seconds. ==================== Installing LIBXC ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxc-7.1.2.tar.bz2 -O libxc-7.1.2.tar.bz2 libxc-7.1.2.tar.bz2: OK Checksum of libxc-7.1.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.1.2 Step libxc took 126.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 8a3436ff9858 ---> 366bc2b5c811 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 01b65cb3fd50 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 8422f5d5163b ==================== Installing Libxsmm ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxsmm-2.1.0.tar.gz -O libxsmm-2.1.0.tar.gz libxsmm-2.1.0.tar.gz: OK Checksum of libxsmm-2.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.1.0 Step libxsmm took 21.00 seconds. ==================== Installing LIBXS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 7.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libGint-v1.tar.gz -O libGint-v1.tar.gz libGint-v1.tar.gz: OK Checksum of libGint-v1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libGint-v1 Step libGint took 112.00 seconds. ==================== Installing ScaLAPACK ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 34.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --tries=5 --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --tries=5 --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 62.00 seconds. ---> Removed intermediate container 8422f5d5163b ---> e072cf90ba8f Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 29a9c45a01e6 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 78c40d46e031 ==================== Installing ELPA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.002.tar.gz -O elpa-2026.02.002.tar.gz elpa-2026.02.002.tar.gz: OK Checksum of elpa-2026.02.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia Step elpa took 291.00 seconds. ---> Removed intermediate container 78c40d46e031 ---> 6f93cc9589d3 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 7e76e0dd65d3 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 8d25be9a33f3 ==================== Installing GSL ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 70.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container 8d25be9a33f3 ---> cfb34ac6e687 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 39eb19eb4b75 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 5b636178bc65 ==================== Installing HDF5 ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 121.00 seconds. ==================== Installing libvdwxc ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 14.00 seconds. ==================== Installing Spglib ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 7.00 seconds. ---> Removed intermediate container 5b636178bc65 ---> 01a7dc001de2 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a9710d659ade Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in ff281b37ea65 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 40.00 seconds. ==================== Installing pugixml ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 8.00 seconds. ==================== Installing SpFFT ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 21.00 seconds. ==================== Installing SpLA ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 23.00 seconds. ==================== Installing SIRIUS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 413.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container ff281b37ea65 ---> c2a37dc88ffa Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> c423d4a81d4b Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in eef45828a10e ==================== Installing DBCSR ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 117.00 seconds. ---> Removed intermediate container eef45828a10e ---> 1797d0bfa94d Step 33/47 : WORKDIR /opt/cp2k ---> Running in e2dcc44a6795 ---> Removed intermediate container e2dcc44a6795 ---> c2d7fc2817cc Step 34/47 : COPY ./src ./src ---> 5e841e0e3cdb Step 35/47 : COPY ./data ./data ---> 3f4ec0648780 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> a154cbc6e624 Step 37/47 : COPY ./cmake ./cmake ---> b49bd6773ef6 Step 38/47 : COPY ./CMakeLists.txt . ---> 9c0b70d73cab Step 39/47 : COPY ./CMakePresets.json . ---> 42e8bf331a35 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 96c2ad22134c Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 9c21367c761a ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.6s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9c21367c761a ---> d9b83ca63ddb Step 42/47 : COPY ./benchmarks ./benchmarks ---> 5b276f42396d Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> ca083eab93dc Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 5f50371b4340 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in c44b0c15bd1d ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 102.047 102.047 qs_mol_dyn_low 1 2.0 0.004 0.004 101.629 101.631 qs_forces 11 3.9 0.002 0.002 101.580 101.580 qs_energies 11 4.9 0.001 0.001 90.614 90.617 scf_env_do_scf 11 5.9 0.001 0.001 75.797 75.797 velocity_verlet 10 3.0 0.002 0.002 63.503 63.520 scf_env_do_scf_inner_loop 108 6.5 0.005 0.008 62.334 62.334 rebuild_ks_matrix 119 8.3 0.001 0.001 26.864 26.865 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 26.863 26.864 dbcsr_multiply_generic 2286 12.5 0.138 0.140 24.868 24.973 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.884 24.885 qs_rho_update_rho_low 119 7.7 0.001 0.001 21.824 21.832 calculate_rho_elec 119 8.7 0.841 0.844 21.823 21.832 qs_scf_new_mos 108 7.5 0.001 0.001 20.559 20.574 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.558 20.573 ot_scf_mini 108 9.5 0.003 0.003 18.621 18.622 fft_wrap_pw1pw2 1201 11.6 0.021 0.021 16.493 16.512 sum_up_and_integrate 119 10.3 0.004 0.004 14.393 14.474 integrate_v_rspace 119 11.3 0.339 0.341 14.304 14.386 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.183 14.192 init_scf_loop 11 6.9 0.001 0.001 13.403 13.403 multiply_cannon 2286 13.5 0.314 0.314 12.640 12.678 multiply_cannon_loop 2286 14.5 0.256 0.258 11.600 11.623 density_rs2pw 119 9.7 0.007 0.007 10.638 10.746 ot_mini 108 10.5 0.001 0.001 10.737 10.738 make_m2s 4572 13.5 0.043 0.043 10.556 10.563 grid_collocate_task_list 119 9.7 10.317 10.402 10.317 10.402 make_images 4572 14.5 1.097 1.102 10.387 10.393 prepare_preconditioner 11 7.9 0.000 0.000 10.159 10.164 make_preconditioner 11 8.9 0.000 0.000 10.159 10.164 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.107 9.370 pw_gpu_r3dc1d_3d_ps 606 13.1 2.304 2.312 8.466 8.467 pw_gpu_c1dr3d_3d_ps 595 14.2 2.184 2.198 8.000 8.019 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.742 7.903 grid_integrate_task_list 119 12.3 7.579 7.662 7.579 7.662 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.519 7.519 init_scf_run 11 5.9 0.000 0.000 6.684 6.684 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.683 6.684 qs_ot_get_derivative 108 11.5 0.002 0.002 6.526 6.529 potential_pw2rs 119 12.3 0.036 0.036 6.385 6.386 multiply_cannon_multrec 4572 15.5 2.047 2.066 6.153 6.228 make_images_data 4572 15.5 0.054 0.055 6.212 6.215 hybrid_alltoall_any 4572 16.5 4.642 4.646 5.995 5.998 copy_dbcsr_to_fm 153 11.3 0.138 0.140 5.466 5.468 transfer_dbcsr_to_fm 11 10.9 0.027 0.028 5.077 5.078 dbcsr_to_fm_plan_create 11 12.9 4.319 4.435 4.757 4.765 ot_diis_step 108 11.5 0.006 0.006 4.186 4.186 mp_alltoall_z22v 1201 15.6 4.146 4.169 4.146 4.169 build_core_ppl_forces 11 5.9 3.924 4.048 3.924 4.048 wfi_extrapolate 11 7.9 0.001 0.001 3.912 3.912 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.827 3.879 dbcsr_mm_accdrv_process 9594 16.2 1.055 1.467 3.714 3.760 mp_waitall_1 64495 16.9 3.576 3.648 3.576 3.648 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.641 3.644 apply_single 119 13.6 0.001 0.001 3.641 3.644 qs_ot_get_p 119 10.4 0.001 0.002 3.464 3.465 calculate_dm_sparse 119 9.5 0.001 0.001 3.338 3.354 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.314 3.337 multiply_cannon_sync_h2d 4572 15.5 3.096 3.131 3.096 3.131 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.055 3.055 transfer_rs2pw 487 10.6 0.007 0.007 2.554 2.705 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.597 2.598 yz_to_x 606 14.1 0.430 0.434 2.543 2.555 qs_create_task_list 11 7.9 0.000 0.000 2.470 2.547 generate_qs_task_list 11 8.9 1.125 1.136 2.470 2.547 pw_poisson_solve 119 10.3 0.003 0.003 2.536 2.536 x_to_yz 595 15.2 0.458 0.459 2.491 2.497 jit_kernel_multiply 11 15.4 2.084 2.446 2.084 2.446 calculate_first_density_matrix 1 7.0 0.000 0.000 2.321 2.321 transfer_rs2pw_140 130 11.5 1.502 1.512 2.124 2.286 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.250 2.251 qs_ot_p2m_diag 50 11.0 0.083 0.085 2.248 2.249 pw_gpu_fg 606 14.1 2.227 2.234 2.227 2.234 cp_fm_cholesky_invert 11 10.9 2.230 2.230 2.230 2.230 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.161 2.163 dbcsr_complete_redistribute 318 12.2 0.715 0.724 1.786 2.046 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.047, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.044, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.317, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.579, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.642, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.319, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.146, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 94.971 94.971 qs_mol_dyn_low 1 2.0 0.004 0.005 94.531 94.533 qs_forces 11 3.9 0.002 0.002 94.482 94.482 qs_energies 11 4.9 0.001 0.001 83.343 83.344 scf_env_do_scf 11 5.9 0.001 0.001 67.652 67.652 velocity_verlet 10 3.0 0.002 0.002 61.054 61.071 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 53.689 53.689 rebuild_ks_matrix 107 8.3 0.001 0.001 24.696 24.697 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 24.696 24.696 dbcsr_multiply_generic 1966 12.4 0.124 0.126 22.689 22.708 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.571 22.572 qs_scf_new_mos 96 7.5 0.001 0.001 18.368 18.373 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.367 18.372 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.467 17.480 calculate_rho_elec 107 8.7 0.767 0.772 17.466 17.480 ot_scf_mini 96 9.5 0.003 0.003 16.649 16.651 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.046 15.084 init_scf_loop 11 6.9 0.001 0.001 13.903 13.904 sum_up_and_integrate 107 10.3 0.004 0.004 13.398 13.413 integrate_v_rspace 107 11.3 0.313 0.314 13.316 13.331 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 12.946 12.977 multiply_cannon 1966 13.4 0.280 0.281 11.479 11.519 prepare_preconditioner 11 7.9 0.000 0.000 10.647 10.653 make_preconditioner 11 8.9 0.000 0.000 10.647 10.652 multiply_cannon_loop 1966 14.4 0.225 0.227 10.545 10.547 density_rs2pw 107 9.7 0.007 0.007 9.705 9.823 make_m2s 3932 13.4 0.038 0.038 9.716 9.764 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.467 9.726 ot_mini 96 10.5 0.001 0.001 9.639 9.639 make_images 3932 14.4 1.039 1.083 9.563 9.610 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.643 8.643 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.883 8.027 pw_gpu_r3dc1d_3d_ps 546 13.1 2.098 2.122 7.764 7.764 pw_gpu_c1dr3d_3d_ps 535 14.2 1.976 2.000 7.256 7.294 grid_integrate_task_list 107 12.3 7.219 7.233 7.219 7.233 grid_collocate_task_list 107 9.7 6.965 7.054 6.965 7.054 init_scf_run 11 5.9 0.000 0.000 6.409 6.409 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.408 6.408 qs_ot_get_derivative 96 11.5 0.001 0.001 5.848 5.849 potential_pw2rs 107 12.3 0.033 0.033 5.783 5.784 multiply_cannon_multrec 3932 15.4 1.822 1.853 5.726 5.767 make_images_data 3932 15.4 0.048 0.048 5.679 5.706 copy_dbcsr_to_fm 147 11.2 0.137 0.138 5.649 5.650 hybrid_alltoall_any 3932 16.4 4.225 4.249 5.484 5.511 transfer_dbcsr_to_fm 11 10.9 0.053 0.063 5.283 5.294 dbcsr_to_fm_plan_create 11 12.9 4.487 4.613 4.941 4.952 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.308 4.510 build_core_ppl_forces 11 5.9 3.999 4.110 3.999 4.110 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.901 3.970 mp_alltoall_z22v 1081 15.6 3.785 3.844 3.785 3.844 ot_diis_step 96 11.5 0.005 0.005 3.770 3.770 wfi_extrapolate 11 7.9 0.001 0.001 3.740 3.740 dbcsr_mm_accdrv_process 8450 16.1 0.711 0.865 3.565 3.572 qs_create_task_list 11 7.9 0.000 0.000 3.436 3.566 generate_qs_task_list 11 8.9 1.450 1.461 3.435 3.566 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.376 3.378 apply_single 107 13.6 0.001 0.001 3.375 3.377 mp_waitall_1 55487 16.8 3.166 3.268 3.166 3.268 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.103 3.103 calculate_dm_sparse 107 9.5 0.001 0.001 3.053 3.058 qs_ot_get_p 107 10.4 0.001 0.001 3.017 3.017 multiply_cannon_sync_h2d 3932 15.4 2.796 2.806 2.796 2.806 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.611 2.612 transfer_rs2pw 439 10.6 0.006 0.007 2.365 2.539 jit_kernel_multiply 12 15.7 2.331 2.479 2.331 2.479 yz_to_x 546 14.1 0.393 0.402 2.336 2.369 pw_poisson_solve 107 10.3 0.003 0.003 2.302 2.303 x_to_yz 535 15.2 0.415 0.419 2.257 2.271 cp_fm_cholesky_invert 11 10.9 2.264 2.264 2.264 2.264 calculate_first_density_matrix 1 7.0 0.000 0.000 2.253 2.254 dbcsr_complete_redistribute 306 12.1 0.741 0.770 1.929 2.183 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.165 2.168 transfer_rs2pw_140 118 11.5 1.370 1.384 1.970 2.156 pw_gpu_fg 546 14.1 2.055 2.056 2.055 2.056 build_core_ppl 11 7.9 1.987 2.033 1.987 2.033 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.727 1.988 qs_ot_p2m_diag 44 11.0 0.072 0.074 1.967 1.969 build_overlap_matrix_low 22 6.9 1.851 1.870 1.939 1.958 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.954 1.955 build_kinetic_matrix_low 22 6.9 1.820 1.834 1.911 1.926 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.971, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.07600000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.219, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.965, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.487, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.225, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.999, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.044 245.933 245.933 qs_mol_dyn_low 1 2.0 0.005 0.005 245.189 245.192 qs_forces 11 3.9 0.002 0.002 245.136 245.139 qs_energies 11 4.9 0.001 0.001 212.914 212.915 velocity_verlet 10 3.0 0.001 0.002 193.233 193.250 scf_env_do_scf 11 5.9 0.001 0.001 191.587 191.588 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 165.450 165.450 rebuild_ks_matrix 117 8.5 0.001 0.001 125.176 125.178 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 125.175 125.177 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.261 111.261 fft_wrap_pw1pw2 2000 12.9 0.045 0.046 69.547 69.606 qs_vxc_create 117 10.5 0.002 0.002 66.424 66.431 xc_vxc_pw_create 117 11.5 1.501 1.509 66.422 66.428 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.876 65.933 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.639 61.649 calculate_rho_elec 117 8.9 1.255 1.257 61.638 61.648 sum_up_and_integrate 117 10.5 0.005 0.005 44.581 44.643 integrate_v_rspace 117 11.5 0.220 0.221 44.401 44.462 grid_collocate_task_list 117 9.9 42.071 42.173 42.071 42.173 xc_rho_set_and_dset_create 117 12.5 0.916 0.917 38.859 38.966 xc_pw_derive 702 13.5 0.009 0.009 38.520 38.577 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.455 10.495 37.143 37.166 grid_integrate_task_list 117 12.5 33.214 33.284 33.214 33.284 pw_gpu_r3dc1d_3d_ps 947 14.5 9.463 9.587 32.347 32.428 init_scf_loop 14 6.8 0.001 0.001 26.088 26.088 xc_pw_divergence 117 12.5 0.005 0.006 25.666 25.753 mp_alltoall_z22v 2000 16.9 18.678 18.760 18.678 18.760 density_rs2pw 117 9.9 0.009 0.009 18.287 18.400 dbcsr_multiply_generic 2035 12.5 0.143 0.144 18.161 18.240 xc_functional_eval 117 13.5 0.002 0.002 18.012 18.093 pbe_lda_eval 117 14.5 18.011 18.091 18.011 18.091 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.311 17.511 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.698 14.699 qs_scf_new_mos 106 7.8 0.001 0.001 13.565 13.568 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.565 13.567 x_to_yz 1053 16.2 2.317 2.317 12.225 12.283 ot_scf_mini 106 9.8 0.003 0.003 12.126 12.127 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.940 11.941 potential_pw2rs 117 12.5 0.059 0.059 10.965 10.974 yz_to_x 947 15.5 1.749 1.751 10.518 10.540 prepare_preconditioner 14 7.8 0.000 0.000 10.503 10.504 make_preconditioner 14 8.8 0.000 0.000 10.503 10.504 multiply_cannon 2035 13.5 0.307 0.308 9.094 9.110 build_core_ppl_forces 11 5.9 8.767 8.946 8.767 8.946 init_scf_run 11 5.9 0.000 0.000 8.909 8.909 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.908 8.909 pw_gpu_sf 1053 16.2 8.362 8.366 8.362 8.366 multiply_cannon_loop 2035 14.5 0.244 0.245 8.093 8.111 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.631 7.703 pw_gpu_fg 947 15.5 7.669 7.695 7.669 7.695 make_m2s 4070 13.5 0.043 0.043 7.489 7.489 make_images 4070 14.5 1.009 1.017 7.309 7.309 ot_mini 106 10.8 0.001 0.001 7.308 7.308 wfi_extrapolate 11 7.9 0.001 0.001 6.968 6.968 pw_gpu_ffc 1053 16.2 6.082 6.091 6.082 6.091 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.678 5.827 build_overlap_matrix_low 22 6.9 5.525 5.540 5.600 5.615 build_kinetic_matrix_low 22 6.9 5.403 5.415 5.491 5.504 pw_gpu_cff 947 15.5 4.634 4.638 4.634 4.638 pw_poisson_solve 117 10.5 0.003 0.003 4.538 4.543 qs_ot_get_derivative 106 11.8 0.002 0.002 4.516 4.517 transfer_rs2pw 479 10.8 0.009 0.009 4.286 4.469 multiply_cannon_multrec 4070 15.5 1.767 1.768 4.264 4.266 make_full_single_inverse 14 9.8 0.002 0.002 4.246 4.247 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.910 3.961 make_images_data 4070 15.5 0.055 0.056 3.923 3.929 pw_derive 1053 13.8 3.849 3.851 3.849 3.851 transfer_rs2pw_200 128 11.7 2.563 2.580 3.568 3.756 hybrid_alltoall_any 4070 16.5 2.722 2.729 3.694 3.699 copy_dbcsr_to_fm 143 10.8 0.086 0.087 3.613 3.620 mp_waitall_1 57459 16.9 3.420 3.475 3.420 3.475 build_core_ppl 11 7.9 3.403 3.473 3.403 3.473 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.245 3.246 transfer_pw2rs 479 13.4 0.006 0.006 3.111 3.114 dbcsr_to_fm_plan_create 14 12.8 2.659 2.676 3.063 3.066 ot_diis_step 106 11.8 0.005 0.005 2.769 2.769 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.670 2.678 arnoldi_generalized_ev 14 10.8 0.000 0.001 2.652 2.653 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.612 2.613 qs_create_task_list 11 7.9 0.000 0.000 2.557 2.577 generate_qs_task_list 11 8.9 1.406 1.415 2.557 2.577 pw_copy 1755 13.0 2.515 2.522 2.515 2.522 transfer_pw2rs_200 128 14.1 1.588 1.600 2.498 2.502 gev_build_subspace 23 11.5 0.010 0.010 2.446 2.446 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.365 2.371 apply_single 120 13.8 0.001 0.001 2.365 2.371 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.254 2.260 2.260 2.265 dbcsr_mm_accdrv_process 9388 16.2 0.467 0.606 2.226 2.229 calculate_dm_sparse 117 9.7 0.001 0.001 2.130 2.130 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.005 2.006 pw_poisson_set 118 11.5 0.004 0.005 1.992 1.997 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.861 1.862 pw_integral_ab_c1d_c1d_gs 117 11.5 1.823 1.827 1.843 1.846 multiply_cannon_sync_h2d 4070 15.5 1.778 1.793 1.778 1.793 qs_ot_get_p 120 10.5 0.001 0.001 1.764 1.766 pw_axpy 1170 12.0 1.513 1.519 1.513 1.519 dbcsr_complete_redistribute 309 11.8 0.541 0.557 1.350 1.497 dbcsr_special_finalize 6105 15.5 0.034 0.034 1.482 1.483 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.438 1.438 mp_sendrecv_dv 479 12.8 1.227 1.394 1.227 1.394 jit_kernel_multiply 13 15.1 1.240 1.382 1.240 1.382 calculate_rho_core 11 7.9 0.167 0.168 1.301 1.372 dbcsr_merge_single_wm 4070 16.5 0.133 0.135 1.370 1.370 cp_fm_cholesky_invert 14 10.8 1.364 1.364 1.364 1.364 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.148 1.296 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.239 1.267 dbcsr_dot 1125 12.2 1.175 1.178 1.247 1.255 calculate_first_density_matrix 1 7.0 0.000 0.000 1.123 1.123 dbcsr_sort_data 4070 17.5 0.946 0.947 0.946 0.947 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.925 0.926 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.848 0.849 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.825 0.826 grid_create_task_list 11 9.9 0.816 0.819 0.816 0.819 dbcsr_copy 7812 13.3 0.198 0.198 0.807 0.814 build_core_ppnl_forces 11 5.9 0.783 0.794 0.783 0.794 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.782 0.784 calculate_ptrace_kp 234 9.5 0.001 0.001 0.781 0.783 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.578 0.730 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.720 0.720 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.697 0.706 mp_sum_d 3821 11.6 0.478 0.698 0.478 0.698 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.689 0.690 cp_fm_diag_elpa_base 19 14.0 0.679 0.681 0.689 0.689 cp_fm_cholesky_decompose 28 10.5 0.662 0.663 0.662 0.663 qs_init_subsys 1 2.0 0.001 0.001 0.650 0.650 qs_env_setup 1 3.0 0.000 0.000 0.642 0.643 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.642 0.643 pw_env_rebuild 1 5.0 0.000 0.000 0.641 0.642 dbcsr_finalize 4471 13.9 0.059 0.060 0.633 0.639 make_images_pack 4070 15.5 0.623 0.625 0.637 0.639 pw_grid_setup 4 6.0 0.000 0.000 0.616 0.617 pw_grid_setup_internal 4 7.0 0.007 0.007 0.605 0.606 cp_fm_uplo_to_full 47 13.4 0.438 0.593 0.438 0.593 transfer_rs2pw_70 117 11.9 0.384 0.385 0.557 0.562 dbcsr_copy_into_existing 22 7.9 0.553 0.560 0.553 0.561 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.552 0.552 dbcsr_merge_all 4084 15.1 0.185 0.185 0.540 0.546 make_basis_sm 14 9.3 0.001 0.001 0.532 0.533 acc_transpose_blocks 4070 15.5 0.022 0.022 0.519 0.520 dbcsr_mm_accdrv_process_sort 9388 17.2 0.519 0.520 0.519 0.520 pw_zero 585 13.0 0.509 0.510 0.509 0.510 pw_grid_sort 4 8.0 0.363 0.364 0.489 0.491 calculate_ecore_overlap 22 5.9 0.001 0.001 0.268 0.489 mp_alltoall_d11v 1442 13.8 0.472 0.482 0.472 0.482 transfer_pw2rs_70 117 14.5 0.309 0.310 0.476 0.478 mp_sum_l 6134 13.5 0.379 0.444 0.379 0.444 dbcsr_sort_indices 10772 16.5 0.442 0.444 0.442 0.444 parallel_gemm_fm_cosma 96 8.9 0.412 0.413 0.412 0.413 compute_matrix_w 11 5.9 0.000 0.000 0.390 0.392 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.390 0.392 ot_scf_init 14 7.8 0.002 0.002 0.387 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.376 0.376 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.216 0.218 0.337 0.340 mp_alltoall_i22 476 13.8 0.199 0.339 0.199 0.339 integrate_v_core_rspace 11 7.9 0.068 0.069 0.332 0.335 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.332 0.332 dbcsr_add_d 1795 13.1 0.003 0.003 0.322 0.323 distribute_tasks 11 9.9 0.319 0.321 0.319 0.321 dbcsr_add_anytype 1795 14.1 0.171 0.173 0.318 0.319 mp_alltoall_i 14 13.8 0.297 0.305 0.297 0.305 pw_scale 468 12.0 0.292 0.295 0.292 0.295 setup_rec_index_2d 4070 14.5 0.287 0.289 0.287 0.289 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.271 0.273 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.266 0.268 dbcsr_make_untransposed_blocks 2481 13.4 0.245 0.248 0.256 0.259 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.259 0.259 dbcsr_mm_sched_finalize 2035 18.5 0.241 0.243 0.245 0.247 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.933, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=123.50399999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.071, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.214, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.678, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.011, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.455, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.206 0.211 1039.756 1039.756 qs_mol_dyn_low 1 2.0 0.004 0.004 1037.447 1037.449 qs_forces 11 3.9 0.002 0.002 1037.394 1037.394 qs_energies 11 4.9 0.001 0.001 932.373 932.374 scf_env_do_scf 11 5.9 0.001 0.002 892.636 892.636 velocity_verlet 10 3.0 0.002 0.002 832.109 832.127 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 800.115 800.115 rebuild_ks_matrix 117 8.5 0.001 0.001 748.212 748.217 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 748.211 748.216 qs_ks_update_qs_env 119 7.8 0.001 0.001 658.758 658.760 qs_vxc_create 117 10.5 0.003 0.003 503.519 503.522 xc_vxc_pw_create 117 11.5 4.845 4.873 503.516 503.519 fft_wrap_pw1pw2 3053 12.6 0.074 0.074 445.054 445.999 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 426.820 427.664 xc_rho_set_and_dset_create 117 12.5 6.150 6.176 371.568 372.440 xc_functional_eval 234 13.5 0.004 0.004 267.019 267.834 libxc_spin_unpolarized_eval 234 14.5 267.009 267.824 267.016 267.830 qs_rho_update_rho_low 117 7.9 0.001 0.001 231.233 231.240 calculate_rho_elec 234 8.9 7.199 7.204 231.232 231.239 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.733 127.017 222.856 223.848 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.813 125.259 222.105 222.152 xc_pw_derive 702 13.5 0.011 0.012 190.456 191.225 sum_up_and_integrate 117 10.5 0.008 0.008 190.267 190.754 integrate_v_rspace 234 11.5 0.454 0.454 189.430 189.919 density_rs2pw 234 9.9 0.021 0.022 169.239 169.495 xc_pw_divergence 117 12.5 0.007 0.007 125.775 126.574 potential_pw2rs 234 12.5 0.291 0.296 99.914 100.139 init_scf_loop 13 6.8 0.001 0.001 92.470 92.470 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.264 90.264 grid_integrate_task_list 234 12.5 89.061 89.775 89.061 89.775 mp_alltoall_z22v 3053 16.6 76.663 78.427 76.663 78.427 grid_collocate_task_list 234 9.9 54.597 54.917 54.597 54.917 yz_to_x 1532 15.1 7.490 7.495 46.913 48.253 x_to_yz 1521 16.1 8.658 8.677 45.897 46.297 transfer_rs2pw 947 10.9 0.021 0.021 36.547 36.952 transfer_rs2pw_400 245 11.8 25.791 26.428 31.899 32.219 pw_gpu_fg 1532 15.1 31.835 31.876 31.835 31.876 pw_gpu_sf 1521 16.1 30.923 30.945 30.923 30.945 transfer_pw2rs 947 13.5 0.017 0.017 29.975 29.983 transfer_pw2rs_400 245 14.3 21.062 21.558 26.631 26.677 init_scf_run 11 5.9 0.000 0.000 25.042 25.042 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.041 25.041 wfi_extrapolate 11 7.9 0.002 0.002 21.546 21.546 pw_gpu_ffc 1521 16.1 20.443 20.465 20.443 20.465 dbcsr_multiply_generic 2100 12.6 0.150 0.154 18.947 19.469 pw_poisson_solve 117 10.5 0.004 0.004 17.343 17.362 pw_gpu_cff 1532 15.1 17.222 17.244 17.222 17.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.545 14.746 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.353 14.474 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.201 14.201 qs_scf_new_mos 106 7.8 0.001 0.001 13.935 13.938 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.934 13.937 ot_scf_mini 106 9.8 0.003 0.003 12.483 12.485 pw_derive 1053 13.8 11.661 11.678 11.661 11.678 prepare_preconditioner 13 7.8 0.000 0.000 10.238 10.244 make_preconditioner 13 8.8 0.000 0.000 10.238 10.244 mp_waitall_1 59747 17.0 9.153 9.579 9.153 9.579 multiply_cannon 2100 13.6 0.319 0.320 9.214 9.247 pw_copy 2223 13.1 8.786 8.795 8.786 8.795 pw_integral_ab_c1d_c1d_gs 117 11.5 8.272 8.529 8.604 8.612 mp_sendrecv_dv 947 12.9 7.406 8.426 7.406 8.426 multiply_cannon_loop 2100 14.6 0.257 0.259 8.170 8.191 make_m2s 4200 13.6 0.046 0.046 7.631 7.640 ot_mini 106 10.8 0.001 0.001 7.551 7.555 make_images 4200 14.6 1.029 1.034 7.445 7.455 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.294 7.314 build_core_ppl_forces 11 5.9 6.765 6.942 6.765 6.942 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.513 6.592 pw_poisson_set 118 11.5 0.006 0.006 6.506 6.525 pw_axpy 1638 11.7 5.708 5.720 5.708 5.720 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.529 5.677 calculate_rho_core 11 7.9 0.462 0.464 5.170 5.248 build_overlap_matrix_low 22 6.9 4.994 5.016 5.071 5.093 build_kinetic_matrix_low 22 6.9 4.798 4.801 4.883 4.887 qs_ot_get_derivative 106 11.8 0.002 0.002 4.717 4.717 multiply_cannon_multrec 4200 15.6 1.795 1.806 4.289 4.294 make_full_single_inverse 13 9.8 0.002 0.002 4.103 4.104 transfer_rs2pw_140 234 11.9 2.865 2.888 3.908 4.013 make_images_data 4200 15.6 0.058 0.058 3.969 3.970 hybrid_alltoall_any 4200 16.6 2.741 2.744 3.732 3.734 copy_dbcsr_to_fm 138 10.8 0.081 0.083 3.507 3.513 transfer_dbcsr_to_fm 13 10.8 0.005 0.009 3.136 3.138 dbcsr_to_fm_plan_create 13 12.8 2.691 2.779 2.943 2.945 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.905 2.929 ot_diis_step 106 11.8 0.006 0.006 2.813 2.813 build_core_ppl 11 7.9 2.741 2.799 2.741 2.799 transfer_pw2rs_140 234 14.5 1.696 1.696 2.696 2.732 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.598 2.599 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.560 2.562 gev_build_subspace 22 11.5 0.010 0.010 2.401 2.402 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.360 2.369 apply_single 119 13.8 0.001 0.001 2.359 2.369 dbcsr_mm_accdrv_process 9484 16.3 0.472 0.611 2.222 2.227 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.215 2.218 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.190 2.203 2.196 2.209 calculate_dm_sparse 117 9.7 0.001 0.001 2.128 2.130 pw_zero 702 12.6 2.057 2.066 2.057 2.066 qs_init_subsys 1 2.0 0.001 0.001 2.008 2.008 mp_sum_d 3883 11.6 1.330 2.002 1.330 2.002 qs_env_setup 1 3.0 0.000 0.000 2.000 2.001 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.000 2.001 pw_env_rebuild 1 5.0 0.000 0.000 2.000 2.001 pw_grid_setup 4 6.0 0.000 0.000 1.936 1.937 qs_create_task_list 11 7.9 0.000 0.000 1.884 1.935 generate_qs_task_list 11 8.9 0.977 0.988 1.884 1.935 pw_grid_setup_internal 4 7.0 0.019 0.020 1.905 1.906 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.865 1.866 multiply_cannon_sync_h2d 4200 15.6 1.754 1.842 1.754 1.842 qs_ot_get_p 119 10.6 0.001 0.001 1.824 1.827 pw_grid_sort 4 8.0 1.174 1.176 1.581 1.585 dbcsr_special_finalize 6300 15.6 0.037 0.038 1.530 1.530 dbcsr_complete_redistribute 299 11.7 0.560 0.571 1.383 1.526 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.435 1.437 dbcsr_merge_single_wm 4200 16.6 0.135 0.138 1.410 1.412 mp_sum_l 6329 13.5 0.880 1.368 0.880 1.368 integrate_v_core_rspace 11 7.9 0.156 0.158 1.359 1.367 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.286 1.353 cp_fm_cholesky_invert 13 10.8 1.347 1.347 1.347 1.347 jit_kernel_multiply 13 15.1 1.205 1.336 1.205 1.336 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.171 1.317 dbcsr_dot 1134 12.2 1.213 1.218 1.295 1.310 calculate_first_density_matrix 1 7.0 0.000 0.000 1.095 1.095 pw_scale 585 11.9 1.067 1.068 1.067 1.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1039.756, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=355.4770000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=267.009, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.733, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.813, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.061, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.663, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.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 0.028 91.175 91.175 qs_energies 1 2.0 0.001 0.001 89.711 89.711 scf_env_do_scf 1 3.0 0.000 0.000 88.645 88.645 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 88.645 88.645 qs_scf_new_mos_kp 10 5.0 0.000 0.000 86.077 86.147 do_general_diag_kp 10 6.0 34.474 34.577 86.077 86.147 cp_cfm_geeig_local 15088 7.0 32.059 32.212 32.059 32.212 kpoint_density_transform 10 7.0 0.015 0.015 17.544 17.556 kpoint_density_transform_group 10 8.0 0.157 0.163 17.512 17.512 kp_density_fft 10 9.0 2.068 2.074 13.845 13.845 k_grid_to_cell_fft 910 10.0 2.737 2.763 9.768 9.777 fft3d_s 28881 11.0 7.007 7.023 7.031 7.048 mp_alltoall_z11v 910 10.0 2.010 2.013 2.010 2.013 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.883 1.953 copy_fm_to_dbcsr 8860 9.0 0.050 0.051 1.824 1.839 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=91.175, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.829999999999998, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.474, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=32.059, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.007, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.737, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.068, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 112.368 112.368 qs_energies 1 2.0 0.000 0.000 112.020 112.022 mp2_main 1 3.0 0.000 0.000 104.789 104.790 mp2_gpw_main 1 4.0 0.000 0.000 103.024 103.026 rpa_ri_compute_en 1 5.0 0.000 0.000 94.305 94.307 rpa_num_int 1 6.0 0.001 0.001 94.296 94.298 dbt_total 2336 9.6 0.022 0.022 75.501 75.502 compute_mat_P_omega 1 7.0 0.002 0.002 72.307 72.307 compute_mat_P_omega_contract 10 8.0 5.563 5.581 71.939 71.951 dbt_contract 787 11.0 0.049 0.049 48.871 48.874 dbt_tas_total 1149 12.2 0.142 0.143 37.739 37.739 dbt_tas_multiply 807 12.1 0.003 0.003 37.016 37.017 dbt_tas_dbm 807 14.1 0.006 0.006 28.622 28.623 dbm_multiply 807 16.1 27.119 27.252 27.119 27.252 dbt_copy 1107 10.7 0.067 0.067 26.819 26.888 compute_mat_P_omega_calc_M_occ 250 9.0 5.555 5.594 25.114 25.114 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.540 18.767 dbt_reshape 594 11.8 7.584 7.658 18.067 18.104 compute_QP_energies 1 7.0 0.000 0.000 16.129 16.129 compute_self_energy_cubic_gw 1 8.0 0.128 0.129 16.129 16.129 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.867 15.867 dbt_tas_reserve_blocks_index 3266 14.3 0.722 0.733 11.215 11.317 dbm_reserve_blocks 3634 15.3 10.803 10.895 10.803 10.895 dbt_reserve_blocks_index 2347 13.0 0.354 0.359 9.582 9.685 dbt_crop 1042 12.0 7.090 7.141 9.456 9.537 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 9.371 9.452 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.070 9.070 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.708 8.708 mp_waitall_2 2656 15.9 8.579 8.614 8.579 8.614 dbt_communicate_buffer 594 12.8 0.012 0.013 7.722 7.741 dbt_tas_mm_2 251 15.0 0.003 0.003 7.704 7.704 contract_cubic_gw 21 9.0 0.000 0.000 7.176 7.176 scf_env_do_scf 1 3.0 0.000 0.000 6.663 6.663 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.662 6.662 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.829 5.844 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.661 5.683 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.704 4.733 multiply_cannon 30 9.1 0.008 0.012 4.507 4.533 multiply_cannon_loop 30 10.1 0.005 0.005 4.450 4.476 dbt_tas_copy 511 11.5 2.490 2.526 4.280 4.314 multiply_cannon_multrec 60 11.1 0.279 0.292 3.869 3.888 get_2c_integrals 1 6.0 0.000 0.000 3.767 3.767 qs_scf_new_mos 17 5.0 0.000 0.001 3.620 3.658 trace_sigma_gw 21 9.0 0.566 0.649 3.641 3.641 mp_sync 8688 11.6 3.334 3.394 3.334 3.394 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.292 3.296 jit_kernel_multiply 17 11.6 3.263 3.266 3.263 3.266 compute_2c_integrals 1 7.0 0.000 0.000 2.970 2.970 dbt_split_copyback 70 10.6 1.238 1.243 2.890 2.911 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.229 0.231 2.528 2.671 build_3c_integrals 5 6.0 1.698 1.774 2.403 2.545 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.510 2.511 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.497 2.499 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.466 2.468 rebuild_ks_matrix 17 6.0 0.000 0.000 2.459 2.460 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.442 2.451 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.443 2.445 dbm_copy 1614 15.1 2.407 2.409 2.407 2.409 fill_fm_L_from_L_loc_non_block 1 9.0 2.339 2.348 2.339 2.348 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.368, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=51.193, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.119, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.803, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.579, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.584, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.09, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.025 213.338 213.338 qs_forces 1 2.0 0.000 0.000 212.850 212.850 rebuild_ks_matrix 7 6.6 0.000 0.000 208.595 208.595 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 208.595 208.595 hfx_ks_matrix 7 8.6 0.000 0.000 204.573 204.582 dbt_total 849 11.0 0.009 0.010 152.872 152.872 hfx_ri_update_ks 7 9.6 0.000 0.000 118.727 118.727 hfx_ri_update_ks_Pmat 7 10.6 23.218 23.284 118.722 118.722 qs_energies 1 3.0 0.000 0.000 114.064 114.064 scf_env_do_scf 1 4.0 0.000 0.000 112.009 112.009 qs_ks_update_qs_env 8 6.0 0.000 0.000 109.857 109.857 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.746 98.746 dbt_contract 207 12.4 0.055 0.055 87.594 87.595 hfx_ri_update_forces 1 7.0 1.121 1.134 85.843 85.853 dbt_tas_total 369 13.4 0.083 0.083 71.060 71.060 dbt_tas_multiply 216 13.5 0.001 0.001 68.044 68.044 dbt_copy 423 11.8 0.046 0.046 60.082 60.606 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 58.140 58.140 init_scf_loop 2 5.0 0.000 0.000 53.867 53.867 dbt_tas_dbm 216 15.5 0.002 0.002 53.524 53.524 dbm_multiply 216 17.5 50.112 50.253 50.112 50.253 hfx_ri_forces_Pmat_3c 1 8.0 3.575 3.593 49.886 49.894 dbt_reshape 175 13.2 20.540 20.915 46.031 46.563 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.002 34.002 precalc_derivatives 1 8.0 1.932 1.932 29.759 29.761 mp_waitall_2 1022 16.5 23.660 23.692 23.660 23.692 dbt_tas_mm_2 91 16.5 0.001 0.001 22.828 22.828 dbt_communicate_buffer 175 14.2 0.005 0.005 19.582 19.599 dbt_crop 372 13.7 14.804 14.822 19.084 19.107 dbt_tas_reserve_blocks_index 1323 15.4 1.883 1.904 19.010 19.075 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.993 18.993 dbm_reserve_blocks 1491 16.3 17.785 17.848 17.785 17.848 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.041 17.041 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.614 16.671 build_3c_derivatives 3 9.0 2.774 2.822 16.258 16.260 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.998 15.998 dbt_reserve_blocks_index 889 14.5 0.693 0.708 15.358 15.458 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.062 15.156 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.498 11.543 dbt_tas_copy 248 12.5 4.463 4.493 8.564 8.571 mp_sync 2901 12.8 7.299 7.908 7.299 7.908 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.091 2.132 5.723 5.764 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.581 5.581 dbt_tas_replicate 168 15.1 2.385 2.432 5.308 5.311 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.825 4.827 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.456 4.470 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=213.338, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=78.023, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.112, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.66, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.218, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.54, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.785, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 104.810 104.810 qs_energies 1 2.0 0.000 0.000 104.621 104.621 mp2_main 1 3.0 0.000 0.000 95.847 95.847 mp2_gpw_main 1 4.0 0.001 0.001 95.295 95.295 mp2_ri_gpw_compute_in 1 5.0 0.581 0.588 51.100 51.117 mp2_ri_gpw_compute_en 1 5.0 0.100 0.101 44.131 44.148 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 42.716 42.726 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.827 12.865 41.434 41.436 dbcsr_multiply_generic 2666 8.0 0.156 0.160 21.893 22.232 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.014 20.972 21.311 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.717 0.720 16.616 16.765 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.296 16.702 local_gemm 1040 8.0 15.899 16.045 15.899 16.045 make_m2s 5332 9.0 0.054 0.058 12.113 12.148 make_images 5332 10.0 2.185 2.211 11.934 11.973 multiply_cannon 2666 9.0 0.401 0.403 9.114 9.481 fft_wrap_pw1pw2 26668 10.4 0.142 0.147 7.863 8.251 multiply_cannon_loop 2666 10.0 0.197 0.205 7.928 8.208 make_images_data 5332 11.0 0.069 0.071 8.113 8.149 hybrid_alltoall_any 5332 12.0 7.922 7.963 7.947 7.989 integrate_v_rspace 1338 8.0 1.060 1.069 7.850 7.870 scf_env_do_scf 1 3.0 0.000 0.000 7.840 7.841 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.840 7.841 get_2c_integrals 1 6.0 0.005 0.005 7.795 7.803 collocate_function 1328 8.0 5.060 5.076 7.248 7.649 compute_2c_integrals 1 7.0 0.008 0.008 7.194 7.194 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 6.967 7.020 mp2_eri_2c_integrate_gpw 1 9.0 2.164 2.195 6.944 6.997 qs_scf_new_mos 10 5.0 0.000 0.000 6.161 6.164 mp2_ri_gpw_compute_en_comm 221 7.0 1.006 1.022 5.910 6.134 grid_integrate_task_list 1338 9.0 5.420 5.438 5.420 5.438 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.726 3.762 5.195 5.256 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.669 5.086 mp2_ri_gpw_compute_en_ener 1040 7.0 4.921 4.952 4.921 4.952 multiply_cannon_multrec 2676 11.0 2.142 2.622 4.281 4.781 pw_gpu_r3dc1d_3d 13282 12.2 3.961 4.346 3.961 4.346 mp_sendrecv_dm3 442 8.0 3.877 4.077 3.877 4.077 copy_dbcsr_to_fm 1351 8.0 0.090 0.092 3.513 3.535 eigensolver 11 5.8 0.001 0.002 3.424 3.428 potential_pw2rs 2666 10.0 0.104 0.105 2.721 2.737 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.712 2.712 cp_fm_diag_elpa_base 11 7.8 2.621 2.639 2.710 2.710 pw_gpu_c1dr3d_3d 13280 12.7 2.675 2.686 2.675 2.686 collocate_single_gaussian 1328 10.0 0.102 0.103 2.278 2.322 replicate_iaK_2intgroup 1 6.0 2.146 2.158 2.288 2.301 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.259 2.279 fill_local_i_aL 884 7.5 2.187 2.193 2.187 2.193 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.153 2.177 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.81, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.682, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.899, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.827, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.922, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.42, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.06, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.087 0.089 190.919 190.919 qs_energies 1 2.0 0.000 0.000 189.803 189.803 scf_env_do_scf 1 3.0 0.000 0.000 175.990 175.990 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 175.990 175.990 qs_ks_update_qs_env 15 5.0 0.000 0.000 82.758 82.786 rebuild_ks_matrix 15 6.0 0.000 0.000 82.558 82.586 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 82.558 82.586 qs_scf_new_mos 15 5.0 0.163 0.168 62.363 62.392 fft_wrap_pw1pw2 1056 10.6 0.027 0.027 50.839 50.879 eigensolver 15 6.0 0.002 0.003 44.665 44.743 sum_up_and_integrate 15 8.0 0.001 0.001 41.390 41.423 integrate_v_rspace 15 9.0 0.047 0.047 41.365 41.398 qs_vxc_create 15 8.0 0.085 0.088 39.698 39.703 grid_integrate_task_list 15 10.0 34.265 34.293 34.265 34.293 calculate_dispersion_nonloc 15 9.0 1.195 1.209 31.269 31.270 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.497 28.497 calculate_rho_elec 16 6.0 0.175 0.175 28.497 28.497 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.312 27.317 cp_fm_diag_elpa_base 15 8.0 25.555 26.108 27.306 27.306 pw_gpu_c1dr3d_3d_ps 555 12.6 5.210 5.211 26.208 26.221 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 26.199 26.209 pw_gpu_r3dc1d_3d_ps 501 12.5 4.757 4.775 24.597 24.626 grid_collocate_task_list 16 7.0 17.393 17.414 17.393 17.414 cp_fm_cholesky_restore 45 7.0 15.525 16.218 15.525 16.218 copy_dbcsr_to_fm 16 5.9 0.471 0.484 15.236 15.274 dbcsr_to_fm_plan_create 16 6.9 12.963 13.124 14.383 14.411 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.755 12.815 vdW_theta_forward 15 10.0 0.578 0.587 11.734 11.749 density_rs2pw 16 7.0 0.001 0.001 10.905 10.911 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.967 9.967 vdW_theta_inverse 15 10.0 0.393 0.396 9.465 9.467 mp_alltoall_z22v 1056 14.6 8.768 8.811 8.768 8.811 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.705 8.727 pw_gpu_ffc 555 13.6 8.707 8.722 8.707 8.722 xc_vxc_pw_create 15 9.0 0.180 0.182 8.345 8.346 pw_gpu_cff 501 13.5 8.301 8.329 8.301 8.329 potential_pw2rs 15 10.0 0.007 0.007 7.052 7.058 pw_gpu_sf 555 13.6 6.671 6.678 6.671 6.678 pw_gpu_fg 501 13.5 6.611 6.635 6.611 6.635 x_to_yz 555 13.6 0.863 0.870 5.588 5.599 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.355 5.356 xc_pw_derive 90 11.0 0.001 0.001 4.931 4.946 yz_to_x 501 13.5 0.830 0.834 4.873 4.923 build_core_ppnl 1 5.0 4.846 4.870 4.846 4.870 xc_rho_set_and_dset_create 15 10.0 0.127 0.129 4.819 4.823 cp_fm_uplo_to_full 30 8.0 3.576 4.739 3.576 4.739 gspace_mixing 14 5.0 0.126 0.126 3.993 3.993 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=190.919, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=85.21800000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.265, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.555, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.393, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.525, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=12.963, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.022 2.055 158.036 158.036 qs_energies 1 2.0 0.000 0.000 155.883 155.884 ls_scf 1 3.0 0.000 0.000 148.633 148.633 ls_scf_main 1 4.0 0.000 0.001 137.544 137.544 density_matrix_trs4 5 5.0 0.003 0.003 109.324 109.340 dbcsr_multiply_generic 95 6.2 0.157 0.158 94.323 94.330 multiply_cannon 95 7.2 1.997 2.342 66.391 66.690 multiply_cannon_loop 95 8.2 0.165 0.165 55.528 55.813 multiply_cannon_multrec 190 9.2 42.120 42.240 47.276 47.431 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.398 26.415 make_m2s 190 7.2 0.015 0.015 23.722 23.727 make_images 190 8.2 5.288 5.532 23.196 23.200 matrix_ls_to_qs 5 6.0 0.000 0.000 17.246 17.318 dbcsr_complete_redistribute 11 7.5 10.351 10.417 14.672 14.739 matrix_decluster 5 7.0 0.000 0.000 13.392 13.457 arnoldi_extremal 6 6.2 0.000 0.000 11.336 11.339 arnoldi_normal_ev 6 7.2 0.005 0.005 11.336 11.339 build_subspace 12 8.2 0.032 0.032 11.102 11.102 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.966 11.056 rebuild_ks_matrix 6 7.2 0.000 0.000 10.537 10.539 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.537 10.539 build_dftb_coulomb 6 9.2 0.799 0.805 10.241 10.243 dbcsr_matrix_vector_mult 310 9.0 0.072 0.073 10.041 10.073 make_images_data 190 9.2 0.006 0.006 9.712 9.931 dbcsr_matrix_vector_mult_local 310 10.0 9.535 9.568 9.539 9.572 hybrid_alltoall_any 201 10.0 6.490 6.492 9.317 9.540 ls_scf_init_scf 1 4.0 0.000 0.000 9.476 9.477 tb_ewald_overlap 6 10.2 8.976 9.264 8.976 9.264 calculate_norms 380 9.2 7.637 7.900 7.637 7.900 dbcsr_finalize 277 7.6 0.109 0.117 7.498 7.657 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.626 7.629 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.193 7.194 dbcsr_merge_all 247 8.6 1.475 1.597 6.877 7.039 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.948 6.950 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.472 6.667 build_neighbor_lists_sab_tbe 1 5.0 6.291 6.489 6.291 6.489 dbcsr_copy 443 8.0 0.929 0.941 4.794 4.813 dbcsr_special_finalize 285 9.2 0.005 0.005 4.740 4.768 setup_rec_index_2d 190 8.2 4.728 4.746 4.728 4.746 dbcsr_sort_indices 643 10.1 4.500 4.517 4.500 4.517 dbcsr_add_d 130 6.0 0.001 0.001 4.298 4.439 dbcsr_add_anytype 130 7.0 1.793 1.802 4.297 4.438 dbcsr_dot 66 6.3 3.761 3.792 4.129 4.221 dbcsr_data_new 3509 9.3 4.034 4.212 4.034 4.212 dbcsr_mm_accdrv_process 8119 10.0 0.420 0.478 4.067 4.103 dbcsr_copy_into_existing 5 8.0 3.853 3.861 3.853 3.861 dbcsr_mm_accdrv_process_sort 8119 11.0 3.595 3.626 3.595 3.626 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.209 3.515 dbcsr_mm_csr_init 95 9.2 0.005 0.006 3.209 3.515 tree_to_linear_d 11 10.5 3.464 3.504 3.464 3.504 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.181 3.486 dbcsr_mm_accdrv_init 95 11.2 0.328 0.455 3.180 3.486 mp_waitall_1 2666 10.6 3.244 3.329 3.244 3.329 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=158.036, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=79.417, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.12, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.351, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.535, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.976, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.637, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.007 48.127 48.128 lib_test 1 2.0 0.000 0.000 48.118 48.120 dbcsr_run_tests 3 3.0 0.000 0.000 48.117 48.118 test_multiplies_multiproc 3 4.0 0.001 0.001 37.288 37.327 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.809 28.811 multiply_cannon 9 6.0 0.278 0.538 18.724 19.422 multiply_cannon_loop 9 7.0 0.002 0.003 17.219 17.661 multiply_cannon_multrec 18 8.0 9.133 9.600 16.076 16.499 dbcsr_make_random_matrix 9 4.0 7.488 7.516 10.695 10.734 dbcsr_finalize 27 5.7 0.001 0.001 7.319 7.353 dbcsr_merge_all 18 6.5 3.632 3.650 7.198 7.230 dbcsr_mm_accdrv_process 8199 9.0 1.524 1.674 6.729 6.775 dbcsr_redistribute 9 5.0 3.546 3.572 5.955 5.970 make_m2s 18 6.0 0.001 0.001 5.017 5.025 make_images 18 7.0 0.353 0.358 4.982 4.991 dbcsr_mm_accdrv_process_sort 8199 10.0 4.585 4.609 4.585 4.609 make_images_data 18 8.0 0.001 0.001 2.962 2.973 hybrid_alltoall_any 18 9.0 2.444 2.458 2.921 2.932 mp_alltoall_d11v 27 6.0 2.130 2.136 2.130 2.136 tree_to_linear_d 9 7.0 1.813 1.814 1.813 1.814 dbcsr_data_copy_aa2 18 7.5 1.618 1.630 1.618 1.630 dbcsr_data_release 507 7.7 1.386 1.388 1.386 1.388 mp_sum_l 61 4.9 0.713 1.379 0.713 1.379 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.712 1.378 dbcsr_data_new 354 7.4 0.970 1.095 0.970 1.095 dbcsr_checksum 6 5.0 1.020 1.032 1.032 1.032 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.127, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.743000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.133, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.488, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.585, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.632, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.546, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.045 204.571 204.571 qs_mol_dyn_low 1 2.0 0.004 0.004 203.035 203.070 qs_forces 6 3.8 0.001 0.001 127.444 127.444 qs_energies 6 4.8 0.001 0.001 120.238 120.239 scf_env_do_scf 6 5.8 0.000 0.000 113.446 113.447 scf_env_do_scf_inner_loop 113 6.2 0.005 0.007 106.475 106.475 velocity_verlet 5 3.0 0.003 0.003 97.604 97.652 rebuild_ks_matrix 119 8.1 0.001 0.001 87.603 87.605 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 87.602 87.604 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.663 82.663 fft_wrap_pw1pw2 2059 12.4 0.040 0.041 69.551 69.606 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.008 66.698 66.716 qs_vxc_create 119 10.1 0.002 0.002 55.427 55.427 xc_vxc_pw_create 119 11.1 1.504 1.505 55.425 55.425 qmmm_el_coupling 6 3.8 0.000 0.000 39.250 39.254 qmmm_elec_with_gaussian 6 4.8 0.034 0.035 39.244 39.249 xc_pw_derive 714 13.1 0.008 0.009 38.757 38.759 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.515 37.867 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.372 10.412 37.242 37.307 qmmm_forces 6 3.8 0.001 0.001 33.419 33.419 qmmm_elec_gaussian_low_G 6 6.8 32.855 33.216 32.855 33.216 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 32.309 33.057 pw_gpu_r3dc1d_3d_ps 964 14.0 9.455 9.491 32.258 32.269 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.820 31.592 xc_rho_set_and_dset_create 119 12.1 2.416 2.421 27.556 27.573 qmmm_forces_gaussian_low_G 6 6.8 25.924 26.737 25.924 26.737 xc_pw_divergence 119 12.1 0.005 0.005 25.987 26.008 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.255 23.462 calculate_rho_elec 119 8.3 1.078 1.079 23.254 23.461 mp_alltoall_z22v 2059 16.4 17.767 17.946 17.767 17.946 density_rs2pw 119 9.3 0.007 0.007 17.033 17.232 sum_up_and_integrate 119 10.1 0.004 0.004 16.195 16.221 integrate_v_rspace 119 11.1 0.022 0.023 16.027 16.053 x_to_yz 1095 15.8 2.141 2.146 11.799 11.875 dbcsr_multiply_generic 2598 12.3 0.099 0.100 11.056 11.186 potential_pw2rs 119 12.1 0.033 0.033 10.283 10.284 yz_to_x 964 15.0 1.716 1.717 9.825 9.924 multiply_cannon 2598 13.3 0.219 0.219 9.434 9.670 multiply_cannon_loop 2598 14.3 0.259 0.262 8.950 9.180 qs_ks_ddapc 119 10.1 0.002 0.002 9.145 9.161 pw_gpu_sf 1095 15.8 8.558 8.562 8.558 8.562 pw_gpu_fg 964 15.0 7.988 8.076 7.988 8.076 qs_scf_new_mos 113 7.2 0.001 0.001 7.045 7.046 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.044 7.045 init_scf_loop 6 6.8 0.000 0.000 6.969 6.969 ot_scf_mini 113 9.2 0.002 0.002 6.758 6.758 multiply_cannon_multrec 5196 15.3 3.139 3.193 6.549 6.683 pw_gpu_ffc 1095 15.8 6.496 6.520 6.496 6.520 grid_integrate_task_list 119 12.1 5.721 5.747 5.721 5.747 xc_functional_eval 238 13.1 0.003 0.003 5.228 5.249 grid_collocate_task_list 119 9.3 5.114 5.128 5.114 5.128 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.971 4.971 pw_gpu_cff 964 15.0 4.926 4.939 4.926 4.939 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.896 4.938 qmmm_forces_with_gaussian_LG 6 7.8 4.896 4.938 4.896 4.938 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.659 4.667 qmmm_elec_with_gaussian_LG 6 7.8 4.659 4.667 4.659 4.667 ot_mini 113 10.2 0.001 0.001 4.657 4.658 pw_poisson_solve 125 9.9 0.003 0.003 4.533 4.543 init_scf_run 6 5.8 0.000 0.000 4.502 4.502 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.501 4.501 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=204.571, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=108.19800000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.855, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.924, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.767, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.372, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.455, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container c44b0c15bd1d ---> 4eb8edc57772 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ce812dc15306 ---> Removed intermediate container ce812dc15306 ---> b0a7853c5489 Step 47/47 : ENTRYPOINT [] ---> Running in 372ee6db5874 ---> Removed intermediate container 372ee6db5874 ---> 2fedde61a8eb [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 2fedde61a8eb Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-25 02:04:34+00:00