StartDate: 2026-07-11 06:07:12+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 440cf4f012e149c632c3a8b884bbbd90dd385da1 CommitTime: 2026-07-10 18:44:13 +0000 CommitAuthor: SY Wang CommitSubject: CMake: Remove cmake_minimum_required from Config #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=440cf4f012e149c632c3a8b884bbbd90dd385da1 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 423.1MB Step 1/46 : FROM 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 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 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: 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 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./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/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 8adf0bde8cbf Step 12/46 : 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 ab78b4c0aeed 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 1168) 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 ab78b4c0aeed ---> 32f976924da4 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> eae0ee98cd93 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in f665dbdb79e5 ==================== 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. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --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 f665dbdb79e5 ---> 509dceb84856 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 406580b16a95 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in c3e42dfba47e ==================== Installing MPICH ==================== wget --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 592.00 seconds. ---> Removed intermediate container c3e42dfba47e ---> ebbfda5f090e Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 9e384b72e9c3 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 524b35002fae ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 307.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 524b35002fae ---> 7776898231d6 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> e4f9d2098f01 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 4d411daf87f6 ==================== Installing FFTW ==================== wget --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 169.00 seconds. ==================== Installing Eigen ==================== wget --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 --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 551.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 438.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 4d411daf87f6 ---> 0b69bbefec4e Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 2875a5d815fd Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in f0c6e926cbb7 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 22.00 seconds. ==================== Installing LIBXS ==================== wget --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 9.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --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 124.00 seconds. ==================== Installing ScaLAPACK ==================== wget --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 39.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --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 --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 --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 67.00 seconds. ---> Removed intermediate container f0c6e926cbb7 ---> 5fae2aa184c8 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> cec926c952ca Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in a3978c532eb1 ==================== Installing ELPA ==================== wget --quiet https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2026.02.002/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 314.00 seconds. ---> Removed intermediate container a3978c532eb1 ---> ca1d5ad9faa3 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 555b0c9793b1 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 1442c67984a9 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 77.00 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 1442c67984a9 ---> e2046a012b4e Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> ea24be776109 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 62f1caad1f31 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 133.00 seconds. ==================== Installing libvdwxc ==================== wget --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 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --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 8.00 seconds. ---> Removed intermediate container 62f1caad1f31 ---> 27ce00120454 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> c851ebcddb7a Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 2f1b3e3e6dad Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 24.00 seconds. ==================== Installing SIRIUS ==================== wget --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 455.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 2f1b3e3e6dad ---> c86ab3522f81 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> ca4b05c1533a Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 12105100c9be ==================== Installing DBCSR ==================== wget --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 129.00 seconds. ---> Removed intermediate container 12105100c9be ---> 49d4961de481 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 7f7bb46d1d4f ---> Removed intermediate container 7f7bb46d1d4f ---> 1d7d01530bad Step 34/46 : COPY ./src ./src ---> df1a7e87fe92 Step 35/46 : COPY ./data ./data ---> d095268b0ef7 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 6fcc4a4d1bde Step 37/46 : COPY ./cmake ./cmake ---> 15ef54de1f86 Step 38/46 : COPY ./CMakeLists.txt . ---> c58bb3e86229 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> cf8fbd830fd3 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in c867851b9c11 ==================== 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 -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- 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 "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- 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-7.0.0/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 "2.1.1") 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-0.3.33/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-0.6.0/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-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/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-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/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-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/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-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - 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) - Spglib - 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 (13.7s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container c867851b9c11 ---> d9ae3bb34fff Step 41/46 : COPY ./benchmarks ./benchmarks ---> bc12cde7bfe4 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 79ce8a74216a Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 318f8ec22bd9 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 31f7208bcc2e ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 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 0.027 0.028 102.691 102.691 qs_mol_dyn_low 1 2.0 0.005 0.005 102.261 102.264 qs_forces 11 3.9 0.002 0.002 102.211 102.211 qs_energies 11 4.9 0.001 0.001 91.012 91.015 scf_env_do_scf 11 5.9 0.001 0.001 75.520 75.521 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.508 64.508 velocity_verlet 10 3.0 0.002 0.002 63.182 63.200 rebuild_ks_matrix 119 8.3 0.001 0.001 27.798 27.800 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.797 27.799 dbcsr_multiply_generic 2286 12.5 0.153 0.155 26.216 26.335 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.754 25.754 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.349 22.351 calculate_rho_elec 119 8.7 0.898 0.902 22.348 22.351 qs_scf_new_mos 108 7.5 0.001 0.001 21.459 21.482 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.458 21.481 ot_scf_mini 108 9.5 0.003 0.003 19.447 19.448 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.986 17.032 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.639 14.703 sum_up_and_integrate 119 10.3 0.003 0.003 14.596 14.680 integrate_v_rspace 119 11.3 0.358 0.363 14.500 14.585 multiply_cannon 2286 13.5 0.347 0.352 13.018 13.046 multiply_cannon_loop 2286 14.5 0.272 0.274 11.849 11.900 make_m2s 4572 13.5 0.047 0.047 11.478 11.508 make_images 4572 14.5 1.222 1.248 11.292 11.320 ot_mini 108 10.5 0.001 0.001 11.261 11.263 density_rs2pw 119 9.7 0.008 0.008 11.049 11.162 init_scf_loop 11 6.9 0.000 0.000 10.928 10.928 grid_collocate_task_list 119 9.7 10.360 10.438 10.360 10.438 pw_gpu_r3dc1d_3d_ps 606 13.1 2.390 2.405 8.695 8.706 pw_gpu_c1dr3d_3d_ps 595 14.2 2.270 2.293 8.262 8.297 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.918 8.018 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.823 7.823 grid_integrate_task_list 119 12.3 7.565 7.653 7.565 7.653 prepare_preconditioner 11 7.9 0.000 0.000 7.534 7.536 make_preconditioner 11 8.9 0.000 0.000 7.534 7.536 init_scf_run 11 5.9 0.000 0.000 7.003 7.004 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.003 7.003 hybrid_alltoall_any 4725 16.4 4.933 4.989 6.837 6.853 qs_ot_get_derivative 108 11.5 0.002 0.002 6.840 6.840 make_images_data 4572 15.5 0.060 0.061 6.690 6.709 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.353 6.612 potential_pw2rs 119 12.3 0.038 0.039 6.576 6.578 multiply_cannon_multrec 4572 15.5 2.114 2.137 6.393 6.410 mp_alltoall_z22v 1201 15.6 4.395 4.466 4.395 4.466 ot_diis_step 108 11.5 0.006 0.006 4.397 4.397 wfi_extrapolate 11 7.9 0.001 0.001 4.136 4.136 build_core_ppl_forces 11 5.9 4.023 4.123 4.023 4.123 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.957 3.993 dbcsr_mm_accdrv_process 9594 16.2 0.797 0.937 3.889 3.889 mp_waitall_1 64495 16.9 3.778 3.869 3.778 3.869 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.827 3.828 apply_single 119 13.6 0.001 0.001 3.827 3.828 dbcsr_complete_redistribute 329 12.2 1.278 1.281 3.391 3.661 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.484 3.494 calculate_dm_sparse 119 9.5 0.001 0.001 3.456 3.479 qs_ot_get_p 119 10.4 0.002 0.002 3.443 3.444 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.177 3.178 multiply_cannon_sync_h2d 4572 15.5 3.047 3.133 3.047 3.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.807 2.808 transfer_rs2pw 487 10.6 0.008 0.009 2.665 2.786 pw_poisson_solve 119 10.3 0.003 0.003 2.758 2.762 yz_to_x 606 14.1 0.477 0.483 2.706 2.736 x_to_yz 595 15.2 0.519 0.523 2.686 2.717 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.650 2.661 qs_create_task_list 11 7.9 0.000 0.000 2.610 2.638 generate_qs_task_list 11 8.9 1.190 1.207 2.610 2.638 jit_kernel_multiply 11 15.7 2.471 2.614 2.471 2.614 calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.409 cp_fm_cholesky_invert 11 10.9 2.385 2.385 2.385 2.385 transfer_rs2pw_140 130 11.5 1.584 1.599 2.218 2.348 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.338 2.338 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.266 2.267 qs_ot_p2m_diag 50 11.0 0.091 0.093 2.232 2.234 pw_gpu_fg 606 14.1 2.179 2.198 2.179 2.198 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.112 2.113 build_core_ppl 11 7.9 2.065 2.098 2.065 2.098 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.050 2.063 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.691, 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=71.415, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.36, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.565, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.933, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.395, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.023, 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 0.028 0.029 94.388 94.388 qs_mol_dyn_low 1 2.0 0.004 0.004 93.942 93.945 qs_forces 11 3.9 0.002 0.002 93.893 93.893 qs_energies 11 4.9 0.001 0.001 82.586 82.588 scf_env_do_scf 11 5.9 0.001 0.001 66.400 66.400 velocity_verlet 10 3.0 0.001 0.002 59.658 59.676 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.110 55.110 rebuild_ks_matrix 107 8.3 0.001 0.001 25.477 25.480 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.477 25.479 dbcsr_multiply_generic 1966 12.4 0.133 0.136 23.520 23.568 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.287 23.288 qs_scf_new_mos 96 7.5 0.001 0.001 18.849 18.852 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.848 18.852 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.827 17.842 calculate_rho_elec 107 8.7 0.800 0.808 17.827 17.842 ot_scf_mini 96 9.5 0.003 0.003 17.082 17.083 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.462 15.497 sum_up_and_integrate 107 10.3 0.002 0.002 13.607 13.650 integrate_v_rspace 107 11.3 0.330 0.333 13.523 13.567 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.293 13.319 multiply_cannon 1966 13.4 0.299 0.304 11.840 11.851 init_scf_loop 11 6.9 0.000 0.000 11.202 11.203 multiply_cannon_loop 1966 14.4 0.235 0.238 10.876 10.879 make_m2s 3932 13.4 0.040 0.041 10.172 10.204 density_rs2pw 107 9.7 0.007 0.007 10.030 10.157 make_images 3932 14.4 1.070 1.091 10.009 10.039 ot_mini 96 10.5 0.001 0.001 9.967 9.969 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.841 8.841 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.958 8.067 pw_gpu_r3dc1d_3d_ps 546 13.1 2.176 2.210 7.955 7.959 prepare_preconditioner 11 7.9 0.000 0.000 7.821 7.831 make_preconditioner 11 8.9 0.000 0.000 7.821 7.831 pw_gpu_c1dr3d_3d_ps 535 14.2 2.046 2.076 7.480 7.511 grid_integrate_task_list 107 12.3 7.196 7.235 7.196 7.235 grid_collocate_task_list 107 9.7 6.964 7.056 6.964 7.056 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.622 6.887 init_scf_run 11 5.9 0.000 0.000 6.677 6.677 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.676 6.676 qs_ot_get_derivative 96 11.5 0.002 0.002 6.118 6.119 hybrid_alltoall_any 4079 16.3 4.407 4.440 6.099 6.117 potential_pw2rs 107 12.3 0.034 0.035 5.996 5.998 multiply_cannon_multrec 3932 15.4 1.808 1.873 5.950 5.994 make_images_data 3932 15.4 0.052 0.053 5.933 5.946 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.388 4.573 build_core_ppl_forces 11 5.9 4.048 4.143 4.048 4.143 mp_alltoall_z22v 1081 15.6 4.008 4.101 4.008 4.101 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.982 4.011 wfi_extrapolate 11 7.9 0.001 0.001 3.866 3.866 dbcsr_complete_redistribute 317 12.2 1.313 1.344 3.579 3.864 ot_diis_step 96 11.5 0.005 0.005 3.827 3.827 dbcsr_mm_accdrv_process 8450 16.1 0.901 0.905 3.795 3.807 qs_create_task_list 11 7.9 0.000 0.000 3.513 3.667 generate_qs_task_list 11 8.9 1.468 1.471 3.513 3.667 mp_waitall_1 55487 16.8 3.349 3.442 3.349 3.442 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.396 3.400 apply_single 107 13.6 0.001 0.001 3.396 3.400 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.213 3.214 calculate_dm_sparse 107 9.5 0.001 0.001 3.166 3.166 qs_ot_get_p 107 10.4 0.001 0.001 3.004 3.006 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.854 2.892 multiply_cannon_sync_h2d 3932 15.4 2.792 2.874 2.792 2.874 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.766 2.767 transfer_rs2pw 439 10.6 0.007 0.007 2.431 2.566 yz_to_x 546 14.1 0.426 0.433 2.475 2.521 pw_poisson_solve 107 10.3 0.003 0.003 2.470 2.476 x_to_yz 535 15.2 0.470 0.473 2.429 2.466 cp_fm_cholesky_invert 11 10.9 2.384 2.384 2.384 2.384 calculate_first_density_matrix 1 7.0 0.000 0.000 2.370 2.370 jit_kernel_multiply 10 15.6 2.336 2.338 2.336 2.338 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.264 2.300 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.232 2.232 transfer_rs2pw_140 118 11.5 1.436 1.464 2.015 2.162 build_core_ppl 11 7.9 2.087 2.108 2.087 2.108 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.052 2.053 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.769 2.036 pw_gpu_fg 546 14.1 2.005 2.010 2.005 2.010 qs_ot_p2m_diag 44 11.0 0.080 0.082 1.954 1.956 build_kinetic_matrix_low 22 6.9 1.810 1.811 1.906 1.907 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.884 1.900 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.388, 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=67.765, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.196, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.964, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.407, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.048, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.008, 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 0.042 0.042 245.848 245.848 qs_mol_dyn_low 1 2.0 0.005 0.005 245.103 245.106 qs_forces 11 3.9 0.002 0.002 245.050 245.050 qs_energies 11 4.9 0.001 0.001 212.786 212.787 velocity_verlet 10 3.0 0.001 0.002 193.453 193.472 scf_env_do_scf 11 5.9 0.001 0.002 191.590 191.590 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 167.121 167.121 rebuild_ks_matrix 117 8.5 0.001 0.001 126.833 126.839 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.020 126.833 126.838 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.817 112.823 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 70.711 70.758 qs_vxc_create 117 10.5 0.004 0.004 67.476 67.503 xc_vxc_pw_create 117 11.5 1.508 1.516 67.472 67.499 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.019 67.028 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.917 61.922 calculate_rho_elec 117 8.9 1.249 1.250 61.916 61.921 sum_up_and_integrate 117 10.5 0.003 0.003 44.739 44.814 integrate_v_rspace 117 11.5 0.220 0.221 44.550 44.625 grid_collocate_task_list 117 9.9 41.943 42.073 41.943 42.073 xc_rho_set_and_dset_create 117 12.5 0.950 0.952 39.465 39.540 xc_pw_derive 702 13.5 0.009 0.009 39.361 39.378 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.772 10.806 37.922 37.955 grid_integrate_task_list 117 12.5 33.143 33.216 33.143 33.216 pw_gpu_r3dc1d_3d_ps 947 14.5 9.746 9.746 32.730 32.744 xc_pw_divergence 117 12.5 0.006 0.006 26.084 26.129 init_scf_loop 14 6.8 0.001 0.001 24.401 24.402 mp_alltoall_z22v 2000 16.9 19.259 19.269 19.259 19.269 density_rs2pw 117 9.9 0.009 0.009 18.698 18.843 dbcsr_multiply_generic 2035 12.5 0.145 0.146 18.244 18.304 xc_functional_eval 117 13.5 0.002 0.002 17.963 18.017 pbe_lda_eval 117 14.5 17.961 18.015 17.961 18.015 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.268 17.441 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.805 14.807 qs_scf_new_mos 106 7.8 0.001 0.001 13.518 13.525 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.517 13.524 x_to_yz 1053 16.2 2.612 2.613 12.766 12.798 ot_scf_mini 106 9.8 0.003 0.003 12.109 12.113 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.674 11.674 potential_pw2rs 117 12.5 0.061 0.062 11.187 11.188 yz_to_x 947 15.5 1.854 1.856 10.959 11.001 multiply_cannon 2035 13.5 0.307 0.316 9.104 9.138 build_core_ppl_forces 11 5.9 8.862 9.030 8.862 9.030 init_scf_run 11 5.9 0.000 0.000 9.020 9.021 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.020 9.020 prepare_preconditioner 14 7.8 0.000 0.000 8.674 8.675 make_preconditioner 14 8.8 0.000 0.000 8.674 8.675 pw_gpu_sf 1053 16.2 8.425 8.432 8.425 8.432 multiply_cannon_loop 2035 14.5 0.244 0.245 8.088 8.130 make_m2s 4070 13.5 0.045 0.045 7.631 7.631 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.468 7.524 make_images 4070 14.5 1.015 1.023 7.446 7.448 pw_gpu_fg 947 15.5 7.370 7.386 7.370 7.386 ot_mini 106 10.8 0.001 0.001 7.354 7.358 wfi_extrapolate 11 7.9 0.001 0.002 7.058 7.058 pw_gpu_ffc 1053 16.2 5.941 5.979 5.941 5.979 build_kinetic_matrix_low 22 6.9 5.296 5.307 5.386 5.396 build_overlap_matrix_low 22 6.9 5.245 5.256 5.324 5.336 pw_poisson_solve 117 10.5 0.003 0.003 4.829 4.833 pw_gpu_cff 947 15.5 4.593 4.605 4.593 4.605 transfer_rs2pw 479 10.8 0.009 0.009 4.392 4.586 qs_ot_get_derivative 106 11.8 0.002 0.002 4.539 4.543 make_full_single_inverse 14 9.8 0.002 0.002 4.298 4.299 multiply_cannon_multrec 4070 15.5 1.762 1.772 4.252 4.264 pw_derive 1053 13.8 4.161 4.162 4.161 4.162 make_images_data 4070 15.5 0.053 0.053 4.016 4.028 hybrid_alltoall_any 4213 16.4 2.790 2.803 4.006 4.017 transfer_rs2pw_200 128 11.7 2.617 2.658 3.647 3.847 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.821 3.829 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.583 3.740 build_core_ppl 11 7.9 3.450 3.513 3.450 3.513 mp_waitall_1 57459 16.9 3.463 3.490 3.463 3.490 transfer_pw2rs 479 13.4 0.006 0.006 3.188 3.192 ot_diis_step 106 11.8 0.005 0.005 2.795 2.795 pw_copy 1755 13.0 2.788 2.792 2.788 2.792 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.686 2.718 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.703 2.703 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.666 2.666 transfer_pw2rs_200 128 14.1 1.646 1.671 2.563 2.567 qs_create_task_list 11 7.9 0.000 0.000 2.469 2.518 generate_qs_task_list 11 8.9 1.365 1.379 2.469 2.517 gev_build_subspace 23 11.5 0.010 0.010 2.490 2.490 dbcsr_complete_redistribute 323 11.8 0.926 0.947 2.246 2.437 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.393 2.403 apply_single 120 13.8 0.001 0.001 2.393 2.402 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.308 2.320 2.314 2.326 dbcsr_mm_accdrv_process 9388 16.2 0.318 0.320 2.227 2.227 pw_poisson_set 118 11.5 0.005 0.005 2.188 2.192 calculate_dm_sparse 117 9.7 0.001 0.001 2.097 2.100 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.002 2.005 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.943 1.944 pw_integral_ab_c1d_c1d_gs 117 11.5 1.842 1.843 1.862 1.865 multiply_cannon_sync_h2d 4070 15.5 1.781 1.808 1.781 1.808 qs_ot_get_p 120 10.5 0.001 0.001 1.688 1.699 pw_axpy 1170 12.0 1.618 1.623 1.618 1.623 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.495 1.539 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.372 1.533 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.485 1.489 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.446 1.450 mp_sendrecv_dv 479 12.8 1.261 1.418 1.261 1.418 jit_kernel_multiply 13 15.2 1.387 1.387 1.387 1.387 cp_fm_cholesky_invert 14 10.8 1.385 1.385 1.385 1.385 dbcsr_merge_single_wm 4070 16.5 0.133 0.134 1.370 1.373 calculate_rho_core 11 7.9 0.167 0.168 1.301 1.357 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.242 1.269 dbcsr_dot 1125 12.2 1.185 1.190 1.255 1.257 calculate_first_density_matrix 1 7.0 0.000 0.000 1.141 1.141 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.989 1.024 dbcsr_sort_data 4070 17.5 0.960 0.961 0.960 0.961 dbcsr_finalize 4628 13.9 0.061 0.062 0.924 0.958 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.793 0.949 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.932 0.932 dbcsr_merge_all 4098 15.1 0.181 0.181 0.814 0.848 dbcsr_copy 7812 13.3 0.201 0.203 0.826 0.840 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.817 0.819 build_core_ppnl_forces 11 5.9 0.797 0.808 0.797 0.808 mp_alltoall_d11v 1899 13.8 0.791 0.799 0.791 0.799 grid_create_task_list 11 9.9 0.773 0.797 0.773 0.797 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.788 0.789 calculate_ptrace_kp 234 9.5 0.001 0.001 0.787 0.789 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.785 0.785 cp_fm_cholesky_decompose 28 10.5 0.708 0.743 0.708 0.743 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.698 0.708 cp_fm_uplo_to_full 47 13.4 0.532 0.694 0.532 0.694 mp_sum_d 3821 11.6 0.447 0.669 0.447 0.669 make_images_pack 4070 15.5 0.647 0.651 0.661 0.665 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.662 0.662 qs_init_subsys 1 2.0 0.001 0.001 0.660 0.660 qs_env_setup 1 3.0 0.000 0.000 0.653 0.654 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.653 0.654 pw_env_rebuild 1 5.0 0.000 0.000 0.652 0.653 pw_grid_setup 4 6.0 0.000 0.000 0.627 0.628 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.628 0.628 cp_fm_diag_elpa_base 19 14.0 0.618 0.620 0.627 0.627 pw_grid_setup_internal 4 7.0 0.007 0.007 0.616 0.617 transfer_rs2pw_70 117 11.9 0.397 0.399 0.577 0.584 dbcsr_copy_into_existing 22 7.9 0.568 0.580 0.568 0.580 make_basis_sm 14 9.3 0.001 0.001 0.564 0.566 pw_zero 585 13.0 0.554 0.555 0.554 0.555 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.545 0.545 dbcsr_mm_accdrv_process_sort 9388 17.2 0.521 0.523 0.521 0.523 acc_transpose_blocks 4070 15.5 0.023 0.023 0.517 0.518 pw_grid_sort 4 8.0 0.364 0.367 0.497 0.500 transfer_pw2rs_70 117 14.5 0.317 0.317 0.485 0.485 calculate_ecore_overlap 22 5.9 0.002 0.002 0.241 0.463 dbcsr_sort_indices 10929 16.5 0.437 0.440 0.437 0.440 mp_sum_l 6134 13.5 0.338 0.425 0.338 0.425 parallel_gemm_fm_cosma 96 8.9 0.420 0.422 0.420 0.422 compute_matrix_w 11 5.9 0.000 0.000 0.416 0.416 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.416 0.416 ot_scf_init 14 7.8 0.002 0.002 0.414 0.416 reorthogonalize_vectors 10 9.0 0.000 0.000 0.397 0.397 dbcsr_data_copy_aa2 2343 15.5 0.384 0.393 0.384 0.393 mp_alltoall_i22 633 13.6 0.214 0.369 0.214 0.369 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.222 0.222 0.345 0.346 dbcsr_desymmetrize_deep 143 11.8 0.090 0.090 0.337 0.340 dbcsr_add_d 1795 13.1 0.003 0.003 0.329 0.330 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.330 dbcsr_add_anytype 1795 14.1 0.175 0.178 0.326 0.327 integrate_v_core_rspace 11 7.9 0.069 0.069 0.321 0.327 distribute_tasks 11 9.9 0.317 0.320 0.317 0.320 pw_scale 468 12.0 0.302 0.305 0.302 0.305 setup_rec_index_2d 4070 14.5 0.297 0.300 0.297 0.300 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.262 0.267 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.263 0.266 pw_multiply_with 117 11.5 0.260 0.261 0.260 0.261 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.259 0.261 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.245 0.254 0.257 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.848, 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=122.77000000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.943, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.143, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.259, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.961, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.772, 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 0.188 0.190 925.548 925.548 qs_mol_dyn_low 1 2.0 0.004 0.004 923.230 923.233 qs_forces 11 3.9 0.002 0.002 923.182 923.182 qs_energies 11 4.9 0.001 0.001 829.814 829.814 scf_env_do_scf 11 5.9 0.001 0.002 790.659 790.659 velocity_verlet 10 3.0 0.002 0.002 736.405 736.422 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 711.879 711.879 rebuild_ks_matrix 117 8.5 0.001 0.001 639.503 639.506 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 639.502 639.505 qs_ks_update_qs_env 119 7.8 0.001 0.001 560.849 560.851 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 437.991 438.291 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 419.935 420.259 qs_vxc_create 117 10.5 0.004 0.004 396.423 396.429 xc_vxc_pw_create 117 11.5 4.772 4.772 396.419 396.425 xc_rho_set_and_dset_create 117 12.5 6.102 6.111 267.012 267.069 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.059 229.061 calculate_rho_elec 234 8.9 6.917 6.929 229.058 229.059 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.811 122.890 219.762 219.867 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.452 124.646 218.137 218.543 sum_up_and_integrate 117 10.5 0.005 0.005 188.390 188.866 xc_pw_derive 702 13.5 0.011 0.011 187.924 188.015 integrate_v_rspace 234 11.5 0.439 0.441 187.517 187.995 density_rs2pw 234 9.9 0.021 0.021 167.738 168.167 xc_functional_eval 234 13.5 0.003 0.003 162.745 162.788 libxc_lda_eval 234 14.5 162.735 162.778 162.742 162.785 xc_pw_divergence 117 12.5 0.007 0.007 123.207 123.276 potential_pw2rs 234 12.5 0.296 0.300 98.969 99.277 grid_integrate_task_list 234 12.5 88.107 88.892 88.107 88.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.436 79.437 init_scf_loop 13 6.8 0.001 0.001 78.714 78.715 mp_alltoall_z22v 3053 16.6 73.649 73.799 73.649 73.799 grid_collocate_task_list 234 9.9 54.252 54.692 54.252 54.692 x_to_yz 1521 16.1 9.480 9.498 45.480 45.750 yz_to_x 1532 15.1 7.808 7.813 45.456 45.598 transfer_rs2pw 947 10.9 0.020 0.021 36.407 36.894 transfer_rs2pw_400 245 11.8 26.041 26.042 31.858 32.345 pw_gpu_sf 1521 16.1 31.411 31.477 31.411 31.477 pw_gpu_fg 1532 15.1 30.766 30.823 30.766 30.823 transfer_pw2rs 947 13.5 0.016 0.017 30.143 30.152 transfer_pw2rs_400 245 14.3 21.372 21.434 26.800 26.802 init_scf_run 11 5.9 0.000 0.000 25.058 25.058 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.057 25.058 wfi_extrapolate 11 7.9 0.002 0.002 21.321 21.321 pw_gpu_ffc 1521 16.1 20.032 20.051 20.032 20.051 dbcsr_multiply_generic 2100 12.6 0.147 0.151 18.880 19.352 pw_poisson_solve 117 10.5 0.004 0.004 17.912 17.926 pw_gpu_cff 1532 15.1 17.307 17.316 17.307 17.316 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.192 14.200 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.757 13.924 qs_scf_new_mos 106 7.8 0.001 0.001 13.733 13.737 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.732 13.736 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.601 13.602 pw_derive 1053 13.8 12.483 12.518 12.483 12.518 ot_scf_mini 106 9.8 0.003 0.003 12.300 12.301 pw_copy 2223 13.1 9.459 9.477 9.459 9.477 multiply_cannon 2100 13.6 0.309 0.317 9.301 9.315 mp_waitall_1 59747 17.0 8.919 8.932 8.919 8.932 pw_integral_ab_c1d_c1d_gs 117 11.5 8.186 8.214 8.566 8.577 prepare_preconditioner 13 7.8 0.000 0.000 8.408 8.415 make_preconditioner 13 8.8 0.000 0.000 8.408 8.415 multiply_cannon_loop 2100 14.6 0.249 0.254 8.254 8.262 make_m2s 4200 13.6 0.044 0.044 7.570 7.576 mp_sendrecv_dv 947 12.9 7.049 7.519 7.049 7.519 ot_mini 106 10.8 0.001 0.001 7.447 7.451 make_images 4200 14.6 1.025 1.034 7.387 7.395 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.133 7.166 pw_poisson_set 118 11.5 0.006 0.006 6.932 6.946 build_core_ppl_forces 11 5.9 6.464 6.595 6.464 6.595 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.102 6.142 pw_axpy 1638 11.7 6.067 6.078 6.067 6.078 calculate_rho_core 11 7.9 0.450 0.451 5.068 5.114 build_kinetic_matrix_low 22 6.9 4.574 4.575 4.657 4.657 qs_ot_get_derivative 106 11.8 0.002 0.002 4.631 4.633 build_overlap_matrix_low 22 6.9 4.501 4.524 4.571 4.594 multiply_cannon_multrec 4200 15.6 1.827 1.835 4.381 4.395 make_full_single_inverse 13 9.8 0.002 0.002 4.024 4.025 hybrid_alltoall_any 4338 16.5 2.747 2.754 3.954 3.956 make_images_data 4200 15.6 0.054 0.055 3.948 3.951 transfer_rs2pw_140 234 11.9 2.835 2.850 3.820 3.835 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.618 3.760 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.879 2.899 ot_diis_step 106 11.8 0.005 0.006 2.796 2.796 transfer_pw2rs_140 234 14.5 1.717 1.726 2.694 2.702 build_core_ppl 11 7.9 2.627 2.658 2.627 2.658 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.530 2.531 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.497 2.497 dbcsr_complete_redistribute 312 11.8 0.999 1.007 2.299 2.454 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.368 2.371 apply_single 119 13.8 0.001 0.001 2.367 2.371 gev_build_subspace 22 11.5 0.010 0.010 2.333 2.333 dbcsr_mm_accdrv_process 9484 16.3 0.770 0.774 2.287 2.294 pw_zero 702 12.6 2.251 2.265 2.251 2.265 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.165 2.196 2.170 2.201 calculate_dm_sparse 117 9.7 0.001 0.001 2.167 2.170 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.141 2.144 qs_init_subsys 1 2.0 0.001 0.001 2.051 2.051 qs_env_setup 1 3.0 0.000 0.000 2.043 2.044 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.043 2.044 pw_env_rebuild 1 5.0 0.000 0.000 2.043 2.044 pw_grid_setup 4 6.0 0.000 0.000 1.977 1.978 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.949 1.952 pw_grid_setup_internal 4 7.0 0.020 0.020 1.943 1.944 qs_create_task_list 11 7.9 0.000 0.000 1.823 1.902 generate_qs_task_list 11 8.9 0.943 0.966 1.823 1.902 multiply_cannon_sync_h2d 4200 15.6 1.798 1.805 1.798 1.805 qs_ot_get_p 119 10.6 0.001 0.001 1.736 1.740 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.696 1.721 pw_grid_sort 4 8.0 1.188 1.193 1.607 1.612 mp_sum_d 3885 11.5 1.294 1.522 1.294 1.522 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.474 1.480 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.325 1.467 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.459 1.459 integrate_v_core_rspace 11 7.9 0.153 0.154 1.368 1.369 dbcsr_merge_single_wm 4200 16.6 0.131 0.133 1.358 1.363 cp_fm_cholesky_invert 13 10.8 1.297 1.297 1.297 1.297 mp_sum_l 6329 13.5 0.827 1.280 0.827 1.280 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.237 1.262 dbcsr_dot 1134 12.2 1.183 1.189 1.250 1.253 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.208 1.226 calculate_first_density_matrix 1 7.0 0.000 0.000 1.194 1.195 pw_scale 585 11.9 1.129 1.130 1.129 1.130 jit_kernel_multiply 10 15.0 0.984 0.989 0.984 0.989 dbcsr_finalize 4788 14.0 0.063 0.064 0.956 0.973 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.971 0.971 dbcsr_sort_data 4200 17.6 0.951 0.955 0.951 0.955 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=925.548, 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=353.794, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=162.735, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.452, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.811, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.107, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.649, 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 0.019 0.020 112.238 112.238 qs_energies 1 2.0 0.000 0.000 111.915 111.916 mp2_main 1 3.0 0.000 0.000 105.210 105.212 mp2_gpw_main 1 4.0 0.000 0.000 103.500 103.502 rpa_ri_compute_en 1 5.0 0.000 0.000 94.895 94.895 rpa_num_int 1 6.0 0.001 0.001 94.881 94.884 dbt_total 2336 9.6 0.022 0.023 76.218 76.219 compute_mat_P_omega 1 7.0 0.001 0.002 72.331 72.331 compute_mat_P_omega_contract 10 8.0 5.438 5.495 72.006 72.027 dbt_contract 787 11.0 0.050 0.051 49.779 49.780 dbt_tas_total 1149 12.2 0.149 0.150 38.165 38.165 dbt_tas_multiply 807 12.1 0.003 0.003 37.431 37.432 dbt_tas_dbm 807 14.1 0.006 0.006 28.692 28.693 dbm_multiply 807 16.1 27.081 27.266 27.081 27.266 dbt_copy 1107 10.7 0.069 0.070 26.981 27.095 compute_mat_P_omega_calc_M_occ 250 9.0 5.436 5.519 25.080 25.080 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.479 18.728 dbt_reshape 594 11.8 7.639 7.811 18.308 18.328 compute_QP_energies 1 7.0 0.000 0.000 16.254 16.254 compute_self_energy_cubic_gw 1 8.0 0.120 0.123 16.254 16.254 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.987 15.987 dbt_tas_reserve_blocks_index 3266 14.3 0.677 0.681 11.168 11.270 dbm_reserve_blocks 3634 15.3 10.809 10.901 10.809 10.901 dbt_crop 1042 12.0 7.304 7.419 9.735 9.913 dbt_reserve_blocks_index 2347 13.0 0.343 0.345 9.533 9.600 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.323 9.414 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.047 9.047 mp_waitall_2 2656 15.9 8.809 8.864 8.809 8.864 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 8.591 8.591 dbt_communicate_buffer 594 12.8 0.012 0.012 7.923 8.000 dbt_tas_mm_2 251 15.0 0.003 0.003 7.682 7.682 contract_cubic_gw 21 9.0 0.000 0.000 7.612 7.612 scf_env_do_scf 1 3.0 0.000 0.000 6.166 6.166 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.166 6.166 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.840 5.863 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.643 5.661 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.747 4.773 multiply_cannon 30 9.1 0.010 0.016 4.541 4.565 multiply_cannon_loop 30 10.1 0.004 0.005 4.472 4.498 dbt_tas_copy 511 11.5 2.606 2.671 4.383 4.482 multiply_cannon_multrec 60 11.1 0.241 0.248 3.837 3.863 get_2c_integrals 1 6.0 0.000 0.000 3.744 3.744 trace_sigma_gw 21 9.0 0.536 0.615 3.654 3.654 mp_sync 8688 11.6 3.340 3.547 3.340 3.547 dbcsr_mm_accdrv_process 328 12.3 1.656 2.916 3.292 3.301 qs_scf_new_mos 17 5.0 0.000 0.000 3.118 3.151 compute_2c_integrals 1 7.0 0.000 0.000 2.960 2.960 jit_kernel_multiply 16 11.6 1.630 2.898 1.630 2.898 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.305 0.313 2.697 2.874 dbt_split_copyback 70 10.6 1.089 1.163 2.650 2.733 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.538 2.564 dbm_copy 1614 15.1 2.501 2.527 2.501 2.527 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.509 2.515 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.514 2.514 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.483 2.484 rebuild_ks_matrix 17 6.0 0.000 0.000 2.476 2.476 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.396 2.397 build_3c_integrals 5 6.0 1.491 1.502 2.141 2.318 fill_fm_L_from_L_loc_non_block 1 9.0 2.294 2.295 2.294 2.295 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.238, 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=50.596000000000004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.081, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.809, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.809, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.639, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.304, 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 0.021 0.022 206.619 206.619 qs_forces 1 2.0 0.000 0.000 206.162 206.162 rebuild_ks_matrix 7 6.6 0.000 0.000 202.061 202.062 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 202.061 202.062 hfx_ks_matrix 7 8.6 0.000 0.000 198.111 198.112 dbt_total 849 11.0 0.009 0.009 148.121 148.121 hfx_ri_update_ks 7 9.6 0.000 0.000 112.774 112.774 hfx_ri_update_ks_Pmat 7 10.6 22.508 22.527 112.769 112.769 qs_energies 1 3.0 0.000 0.000 107.907 107.908 scf_env_do_scf 1 4.0 0.000 0.000 105.934 105.934 qs_ks_update_qs_env 8 6.0 0.000 0.000 103.857 103.857 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.212 98.212 hfx_ri_update_forces 1 7.0 1.064 1.066 85.336 85.337 dbt_contract 207 12.4 0.052 0.052 85.056 85.056 dbt_tas_total 369 13.4 0.080 0.082 69.475 69.475 dbt_tas_multiply 216 13.5 0.001 0.001 66.567 66.567 dbt_copy 423 11.8 0.046 0.047 58.282 58.338 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.276 57.276 dbt_tas_dbm 216 15.5 0.002 0.002 52.148 52.149 hfx_ri_forces_Pmat_3c 1 8.0 3.599 3.622 50.904 50.911 dbm_multiply 216 17.5 48.755 48.866 48.755 48.866 init_scf_loop 2 5.0 0.000 0.000 48.657 48.657 dbt_reshape 175 13.2 20.162 20.200 44.693 44.799 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.684 31.684 precalc_derivatives 1 8.0 1.867 1.881 28.309 28.312 mp_waitall_2 1022 16.5 22.840 22.948 22.840 22.948 dbt_tas_mm_2 91 16.5 0.001 0.001 21.290 21.290 dbt_communicate_buffer 175 14.2 0.004 0.004 18.784 18.889 dbt_tas_reserve_blocks_index 1323 15.4 1.724 1.734 18.445 18.527 dbt_crop 372 13.7 14.216 14.298 18.349 18.418 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.395 18.395 dbm_reserve_blocks 1491 16.3 17.373 17.465 17.373 17.465 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.537 16.689 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.895 15.895 build_3c_derivatives 3 9.0 2.547 2.592 15.412 15.413 dbt_reserve_blocks_index 889 14.5 0.642 0.649 15.080 15.148 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.059 15.059 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.789 14.851 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.788 11.884 dbt_tas_copy 248 12.5 4.480 4.563 8.241 8.300 mp_sync 2901 12.8 7.059 7.091 7.059 7.091 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.047 2.060 5.588 5.602 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.445 5.445 dbt_tas_replicate 168 15.1 2.381 2.417 5.281 5.307 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.696 4.697 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.375 4.394 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=206.619, 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=74.981, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.755, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.84, 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=22.508, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.162, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.373, 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 0.010 0.011 104.238 104.238 qs_energies 1 2.0 0.000 0.000 104.049 104.049 mp2_main 1 3.0 0.000 0.000 96.974 96.974 mp2_gpw_main 1 4.0 0.001 0.001 96.569 96.569 mp2_ri_gpw_compute_in 1 5.0 0.570 0.570 51.880 51.901 mp2_ri_gpw_compute_en 1 5.0 0.100 0.101 44.627 44.648 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.569 43.591 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.128 13.171 41.907 41.909 dbcsr_multiply_generic 2666 8.0 0.163 0.164 22.402 22.669 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.461 21.727 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.734 0.738 16.659 16.699 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.011 16.332 local_gemm 1040 8.0 15.925 15.969 15.925 15.969 make_m2s 5332 9.0 0.055 0.056 12.584 12.655 make_images 5332 10.0 2.264 2.268 12.400 12.470 multiply_cannon 2666 9.0 0.408 0.409 9.136 9.477 hybrid_alltoall_any 6683 11.6 8.290 8.332 8.568 8.609 make_images_data 5332 11.0 0.071 0.071 8.472 8.516 multiply_cannon_loop 2666 10.0 0.198 0.200 7.927 8.199 fft_wrap_pw1pw2 26668 10.4 0.142 0.144 7.753 8.005 integrate_v_rspace 1338 8.0 1.071 1.082 7.814 7.848 get_2c_integrals 1 6.0 0.005 0.005 7.736 7.739 collocate_function 1328 8.0 5.067 5.099 7.093 7.378 compute_2c_integrals 1 7.0 0.007 0.008 7.153 7.155 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 6.972 6.981 mp2_eri_2c_integrate_gpw 1 9.0 2.101 2.107 6.958 6.960 scf_env_do_scf 1 3.0 0.000 0.000 6.191 6.192 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.191 6.192 mp2_ri_gpw_compute_en_comm 221 7.0 1.052 1.058 5.970 6.094 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.001 4.059 5.855 5.938 grid_integrate_task_list 1338 9.0 5.400 5.421 5.400 5.421 mp2_ri_gpw_compute_en_ener 1040 7.0 4.959 4.990 4.959 4.990 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.470 4.702 multiply_cannon_multrec 2676 11.0 2.169 2.492 4.310 4.657 qs_scf_new_mos 10 5.0 0.000 0.000 4.513 4.522 pw_gpu_r3dc1d_3d 13282 12.2 3.830 4.116 3.830 4.116 mp_sendrecv_dm3 442 8.0 3.814 3.935 3.814 3.935 eigensolver 11 5.8 0.001 0.001 3.170 3.172 potential_pw2rs 2666 10.0 0.103 0.103 2.743 2.791 pw_gpu_c1dr3d_3d 13280 12.7 2.685 2.712 2.685 2.712 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.508 2.508 cp_fm_diag_elpa_base 11 7.8 2.421 2.440 2.507 2.507 collocate_single_gaussian 1328 10.0 0.097 0.097 2.315 2.374 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.336 2.362 replicate_iaK_2intgroup 1 6.0 2.164 2.167 2.307 2.312 fill_local_i_aL 884 7.5 2.296 2.306 2.296 2.306 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.290 2.304 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.210 2.266 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.238, 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=56.428, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.925, 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=13.128, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.29, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.4, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.067, 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 0.079 0.081 207.525 207.525 qs_energies 1 2.0 0.000 0.000 206.411 206.412 scf_env_do_scf 1 3.0 0.000 0.000 192.971 192.971 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.971 192.971 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.357 105.403 rebuild_ks_matrix 15 6.0 0.000 0.000 105.146 105.191 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.146 105.191 qs_vxc_create 15 8.0 0.117 0.126 61.840 61.850 qs_scf_new_mos 15 5.0 0.000 0.000 55.807 55.860 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.957 54.188 calculate_dispersion_nonloc 15 9.0 11.114 11.150 53.022 53.022 eigensolver 15 6.0 0.002 0.002 45.764 45.802 sum_up_and_integrate 15 8.0 0.000 0.000 41.731 41.786 integrate_v_rspace 15 9.0 0.048 0.049 41.705 41.760 grid_integrate_task_list 15 10.0 34.266 34.310 34.266 34.310 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.220 29.221 calculate_rho_elec 16 6.0 0.184 0.185 29.220 29.221 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.027 28.256 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.050 28.055 cp_fm_diag_elpa_base 15 8.0 26.191 26.761 28.044 28.045 pw_gpu_c1dr3d_3d_ps 585 12.1 5.651 5.678 27.970 27.995 pw_gpu_r3dc1d_3d_ps 501 11.9 5.536 5.649 25.952 26.209 grid_collocate_task_list 16 7.0 17.428 17.436 17.428 17.436 cp_fm_cholesky_restore 45 7.0 15.746 16.469 15.746 16.469 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.617 13.700 density_rs2pw 16 7.0 0.002 0.002 11.593 11.606 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.078 10.078 mp_alltoall_z22v 1086 14.0 9.680 9.740 9.680 9.740 vdW_energy 15 10.0 9.571 9.572 9.571 9.572 pw_gpu_ffc 585 13.1 9.029 9.047 9.029 9.047 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.750 8.837 xc_vxc_pw_create 15 9.0 0.184 0.185 8.701 8.701 pw_gpu_cff 501 12.9 8.443 8.443 8.443 8.443 potential_pw2rs 15 10.0 0.007 0.007 7.391 7.401 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.966 7.063 pw_gpu_sf 585 13.1 6.980 6.994 6.980 6.994 pw_gpu_fg 501 12.9 6.559 6.638 6.559 6.638 x_to_yz 585 13.1 1.073 1.077 6.276 6.279 dbcsr_complete_redistribute 46 8.3 1.741 1.775 5.872 5.926 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.511 5.514 yz_to_x 501 12.9 0.880 0.881 5.357 5.422 xc_rho_set_and_dset_create 15 10.0 0.132 0.132 5.081 5.084 xc_pw_derive 90 11.0 0.001 0.001 5.081 5.081 cp_fm_uplo_to_full 30 8.0 3.818 5.068 3.818 5.068 build_core_ppnl 1 5.0 4.938 4.947 4.938 4.947 gspace_mixing 14 5.0 0.130 0.130 4.175 4.175 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=207.525, 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=102.78, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.266, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.191, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.428, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.746, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.114, 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 2.049 2.053 161.670 161.670 qs_energies 1 2.0 0.000 0.000 159.534 159.534 ls_scf 1 3.0 0.000 0.000 152.458 152.459 ls_scf_main 1 4.0 0.000 0.001 140.956 140.957 density_matrix_trs4 5 5.0 0.003 0.004 112.382 112.388 dbcsr_multiply_generic 95 6.2 0.162 0.164 96.672 96.693 multiply_cannon 95 7.2 2.463 2.836 68.099 68.235 multiply_cannon_loop 95 8.2 0.173 0.175 56.655 56.807 multiply_cannon_multrec 190 9.2 43.244 43.297 48.473 48.571 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.685 26.689 make_m2s 190 7.2 0.015 0.015 24.321 24.350 make_images 190 8.2 5.492 5.697 23.764 23.791 matrix_ls_to_qs 5 6.0 0.000 0.000 17.725 17.748 dbcsr_complete_redistribute 11 7.5 10.729 10.732 15.170 15.171 matrix_decluster 5 7.0 0.000 0.000 13.815 13.823 arnoldi_extremal 6 6.2 0.000 0.000 11.907 11.908 arnoldi_normal_ev 6 7.2 0.005 0.005 11.907 11.908 build_subspace 12 8.2 0.033 0.033 11.659 11.659 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.896 10.914 dbcsr_matrix_vector_mult 310 9.0 0.079 0.080 10.538 10.715 rebuild_ks_matrix 6 7.2 0.000 0.000 10.555 10.556 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.555 10.556 build_dftb_coulomb 6 9.2 0.797 0.798 10.254 10.255 dbcsr_matrix_vector_mult_local 310 10.0 10.028 10.206 10.032 10.210 make_images_data 190 9.2 0.006 0.006 9.799 9.989 ls_scf_init_scf 1 4.0 0.000 0.000 9.744 9.745 hybrid_alltoall_any 201 10.0 6.531 6.575 9.406 9.597 tb_ewald_overlap 6 10.2 9.082 9.217 9.082 9.217 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.772 7.772 dbcsr_finalize 277 7.6 0.097 0.098 7.601 7.751 calculate_norms 380 9.2 7.570 7.627 7.570 7.627 dbcsr_merge_all 247 8.6 1.432 1.577 6.990 7.124 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.036 7.038 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.016 7.016 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.457 6.475 build_neighbor_lists_sab_tbe 1 5.0 6.274 6.292 6.274 6.292 setup_rec_index_2d 190 8.2 5.089 5.105 5.089 5.105 dbcsr_copy 443 8.0 0.923 0.967 4.845 4.904 dbcsr_special_finalize 285 9.2 0.005 0.005 4.801 4.801 dbcsr_sort_indices 643 10.1 4.534 4.539 4.534 4.539 dbcsr_add_d 130 6.0 0.001 0.001 4.350 4.468 dbcsr_add_anytype 130 7.0 1.886 1.893 4.349 4.468 dbcsr_dot 66 6.3 3.908 3.908 4.168 4.213 dbcsr_mm_accdrv_process 8119 10.0 0.421 0.483 4.151 4.187 dbcsr_data_new 3509 9.3 3.818 4.106 3.818 4.106 dbcsr_copy_into_existing 5 8.0 3.910 3.924 3.910 3.924 dbcsr_mm_accdrv_process_sort 8119 11.0 3.675 3.704 3.675 3.704 tree_to_linear_d 11 10.5 3.597 3.600 3.597 3.600 mp_waitall_1 2666 10.6 3.255 3.395 3.255 3.395 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=161.67, 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=81.01699999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.244, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.729, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.028, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.082, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.57, 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 0.004 0.005 50.093 50.093 lib_test 1 2.0 0.000 0.000 50.083 50.087 dbcsr_run_tests 3 3.0 0.000 0.001 50.083 50.086 test_multiplies_multiproc 3 4.0 0.001 0.001 38.775 38.818 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.935 29.935 multiply_cannon 9 6.0 0.188 0.189 19.684 20.258 multiply_cannon_loop 9 7.0 0.003 0.003 18.233 18.678 multiply_cannon_multrec 18 8.0 9.638 9.999 16.878 17.307 dbcsr_make_random_matrix 9 4.0 7.809 7.889 11.161 11.207 dbcsr_finalize 27 5.7 0.001 0.001 7.575 7.629 dbcsr_merge_all 18 6.5 3.735 3.751 7.456 7.501 dbcsr_mm_accdrv_process 8199 9.0 1.238 1.297 7.007 7.078 dbcsr_redistribute 9 5.0 3.674 3.680 6.178 6.179 make_m2s 18 6.0 0.001 0.001 5.197 5.202 make_images 18 7.0 0.354 0.359 5.161 5.165 dbcsr_mm_accdrv_process_sort 8199 10.0 4.789 4.843 4.789 4.843 make_images_data 18 8.0 0.001 0.001 3.080 3.080 hybrid_alltoall_any 18 9.0 2.535 2.535 3.039 3.039 mp_alltoall_d11v 27 6.0 2.204 2.205 2.204 2.205 tree_to_linear_d 9 7.0 1.907 1.934 1.907 1.934 dbcsr_data_copy_aa2 18 7.5 1.675 1.676 1.675 1.676 dbcsr_data_release 507 7.7 1.464 1.467 1.464 1.467 mp_sum_l 61 4.9 0.578 1.137 0.578 1.137 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.577 1.136 dbcsr_data_new 354 7.4 0.989 1.118 0.989 1.118 jit_kernel_multiply 5 10.0 0.980 1.056 0.980 1.056 dbcsr_checksum 6 5.0 1.031 1.034 1.043 1.043 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.093, 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=20.448000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.638, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.809, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.789, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.735, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.674, 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 0.043 0.044 210.898 210.898 qs_mol_dyn_low 1 2.0 0.004 0.004 209.353 209.387 qs_forces 6 3.8 0.001 0.001 131.478 131.478 qs_energies 6 4.8 0.000 0.001 124.044 124.044 scf_env_do_scf 6 5.8 0.000 0.000 117.188 117.188 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 109.890 109.890 velocity_verlet 5 3.0 0.003 0.003 100.516 100.566 rebuild_ks_matrix 119 8.1 0.001 0.001 90.865 90.865 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 90.864 90.865 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.731 85.732 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 71.568 71.579 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.661 68.718 qs_vxc_create 119 10.1 0.004 0.004 57.506 57.508 xc_vxc_pw_create 119 11.1 1.576 1.580 57.503 57.505 qmmm_el_coupling 6 3.8 0.000 0.000 40.319 40.322 qmmm_elec_with_gaussian 6 4.8 0.022 0.023 40.312 40.315 xc_pw_derive 714 13.1 0.010 0.010 40.175 40.204 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.606 39.089 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.815 10.833 38.458 38.468 qmmm_forces 6 3.8 0.002 0.002 34.545 34.545 qmmm_elec_gaussian_low_G 6 6.8 33.773 34.258 33.773 34.258 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.565 34.167 pw_gpu_r3dc1d_3d_ps 964 14.0 9.704 9.730 33.054 33.076 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.163 32.762 xc_rho_set_and_dset_create 119 12.1 2.511 2.519 28.690 28.711 qmmm_forces_gaussian_low_G 6 6.8 26.983 27.555 26.983 27.555 xc_pw_divergence 119 12.1 0.006 0.006 26.832 26.853 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.826 24.056 calculate_rho_elec 119 8.3 1.139 1.139 23.825 24.055 mp_alltoall_z22v 2059 16.4 18.461 18.623 18.461 18.623 density_rs2pw 119 9.3 0.008 0.008 17.539 17.764 sum_up_and_integrate 119 10.1 0.002 0.002 16.532 16.575 integrate_v_rspace 119 11.1 0.023 0.023 16.348 16.392 x_to_yz 1095 15.8 2.427 2.431 12.452 12.547 dbcsr_multiply_generic 2598 12.3 0.103 0.104 11.395 11.522 potential_pw2rs 119 12.1 0.035 0.035 10.664 10.664 yz_to_x 964 15.0 1.856 1.862 10.292 10.361 multiply_cannon 2598 13.3 0.229 0.229 9.697 9.941 qs_ks_ddapc 119 10.1 0.002 0.002 9.479 9.492 multiply_cannon_loop 2598 14.3 0.263 0.267 9.191 9.434 pw_gpu_sf 1095 15.8 8.509 8.532 8.509 8.532 pw_gpu_fg 964 15.0 8.023 8.127 8.023 8.127 init_scf_loop 6 6.8 0.000 0.000 7.294 7.294 qs_scf_new_mos 113 7.2 0.001 0.001 7.180 7.180 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.179 7.179 ot_scf_mini 113 9.2 0.002 0.002 6.885 6.887 multiply_cannon_multrec 5196 15.3 3.220 3.270 6.744 6.830 pw_gpu_ffc 1095 15.8 6.665 6.710 6.665 6.710 grid_integrate_task_list 119 12.1 5.661 5.704 5.661 5.704 xc_functional_eval 238 13.1 0.003 0.003 5.403 5.403 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.180 5.207 qmmm_forces_with_gaussian_LG 6 7.8 5.180 5.207 5.180 5.207 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.165 5.165 grid_collocate_task_list 119 9.3 5.109 5.117 5.109 5.117 pw_gpu_cff 964 15.0 4.965 5.004 4.965 5.004 pw_poisson_solve 125 9.9 0.003 0.004 4.886 4.889 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.833 4.835 qmmm_elec_with_gaussian_LG 6 7.8 4.833 4.835 4.833 4.835 ot_mini 113 10.2 0.001 0.001 4.798 4.799 init_scf_run 6 5.8 0.000 0.000 4.628 4.628 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.627 4.627 pw_derive 1089 13.4 4.206 4.233 4.206 4.233 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.898, 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=111.16199999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.773, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.983, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.461, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.815, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.704, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 31f7208bcc2e ---> 18967a31530a Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ab72dac054d0 ---> Removed intermediate container ab72dac054d0 ---> 46b950bf92f4 Step 46/46 : ENTRYPOINT [] ---> Running in 6afb4b6aeb16 ---> Removed intermediate container 6afb4b6aeb16 ---> 45b241c9a23f [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 45b241c9a23f 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: 2026-07-11 08:10:20+00:00