StartDate: 2026-08-25 06:11:59+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 6114387918cf50a6a7bdee5474b27366953a4f3a CommitTime: 2026-08-25 12:36:11 +0800 CommitAuthor: SY Wang CommitSubject: Raise default value of SCF%ADIIS%MAX_HISTORY (#5849) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=6114387918cf50a6a7bdee5474b27366953a4f3a 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 426MB Step 1/47 : 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 02cb0e091e33: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: 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 ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 5e433328b80a 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 f266f7edb492 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 1102) 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 f266f7edb492 ---> f417e217db34 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> ae77f526443c Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 3d38538d4630 ==================== 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-0.3.34.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 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 8.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 3d38538d4630 ---> 1e85d2beb7f7 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> d8bf803f134b Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in d90325b5fef5 ==================== 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 575.00 seconds. ---> Removed intermediate container d90325b5fef5 ---> 96ef9b8bffa6 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 57d7573b74c1 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 96c6524a0d5d ==================== Installing OpenBLAS ==================== wget --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 target SKYLAKEX Step openblas took 305.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 96c6524a0d5d ---> 0d97f17446f2 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 6ce699340b44 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 8c95fd59f009 ==================== 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 168.00 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 549.00 seconds. ==================== Installing LIBXC ==================== wget --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 136.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 8c95fd59f009 ---> f40e4dfc8857 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 699f805bdfbd Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in eb8630595cca ==================== Installing Libxsmm ==================== wget --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 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 8.00 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 119.00 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 37.00 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 eb8630595cca ---> 9e9988486f60 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 50ecb34ad2cc Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in feb1d1bfde4b ==================== Installing ELPA ==================== wget --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 315.00 seconds. ---> Removed intermediate container feb1d1bfde4b ---> e64d3c104bee Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 84710dbd077d Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in a9c963e60622 ==================== 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 75.00 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 a9c963e60622 ---> fd04e3e023dc Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> a9a1be2f306e Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 2173fdb72a44 ==================== Installing HDF5 ==================== wget --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 132.00 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 5.00 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 13.00 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 2173fdb72a44 ---> a826789b3b58 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> c70fd453ec6b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in bb9d9e3f6b43 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --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 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 25.00 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 447.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container bb9d9e3f6b43 ---> f9f17519337a Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 2ab640b4aedd Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 66811be169f9 ==================== 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 126.00 seconds. ---> Removed intermediate container 66811be169f9 ---> bf3082f7e4e3 Step 33/47 : WORKDIR /opt/cp2k ---> Running in 651c288e33dc ---> Removed intermediate container 651c288e33dc ---> f4304fff0ac8 Step 34/47 : COPY ./src ./src ---> 06bb8bb9ac8f Step 35/47 : COPY ./data ./data ---> 66b90fe74b47 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 81e673225c73 Step 37/47 : COPY ./cmake ./cmake ---> 30634ae8439e Step 38/47 : COPY ./CMakeLists.txt . ---> 47ea56069c8d Step 39/47 : COPY ./CMakePresets.json . ---> b8b65c04210a Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> c3aa67d9f2ec Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 57a188f030f7 ==================== 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 (13.5s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 57a188f030f7 ---> 4075fca7f806 Step 42/47 : COPY ./benchmarks ./benchmarks ---> be05aa3adb0c Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> b042fe8f2e80 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 6e21e1f8edb4 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in bf8c97539da7 ============== 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 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 0.030 0.031 102.353 102.353 qs_mol_dyn_low 1 2.0 0.005 0.005 101.912 101.915 qs_forces 11 3.9 0.002 0.002 101.860 101.860 qs_energies 11 4.9 0.001 0.001 90.605 90.606 scf_env_do_scf 11 5.9 0.001 0.001 75.262 75.263 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.315 64.315 velocity_verlet 10 3.0 0.002 0.002 62.873 62.891 rebuild_ks_matrix 119 8.3 0.001 0.001 27.707 27.707 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.706 27.706 dbcsr_multiply_generic 2286 12.5 0.150 0.150 25.886 25.961 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.719 25.719 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.280 22.301 calculate_rho_elec 119 8.7 0.884 0.887 22.279 22.301 qs_scf_new_mos 108 7.5 0.001 0.001 21.371 21.380 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.370 21.379 ot_scf_mini 108 9.5 0.003 0.003 19.396 19.396 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.063 17.082 sum_up_and_integrate 119 10.3 0.004 0.004 14.613 14.696 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.685 14.686 integrate_v_rspace 119 11.3 0.359 0.362 14.518 14.600 multiply_cannon 2286 13.5 0.342 0.350 13.008 13.021 multiply_cannon_loop 2286 14.5 0.272 0.277 11.874 11.887 ot_mini 108 10.5 0.001 0.001 11.193 11.194 make_m2s 4572 13.5 0.046 0.046 11.159 11.185 density_rs2pw 119 9.7 0.008 0.008 11.073 11.185 make_images 4572 14.5 1.155 1.165 10.980 11.006 init_scf_loop 11 6.9 0.000 0.000 10.862 10.862 grid_collocate_task_list 119 9.7 10.288 10.374 10.288 10.374 pw_gpu_r3dc1d_3d_ps 606 13.1 2.395 2.401 8.765 8.776 pw_gpu_c1dr3d_3d_ps 595 14.2 2.269 2.279 8.268 8.299 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.935 8.127 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.681 7.681 grid_integrate_task_list 119 12.3 7.575 7.656 7.575 7.656 prepare_preconditioner 11 7.9 0.000 0.000 7.505 7.508 make_preconditioner 11 8.9 0.000 0.000 7.505 7.508 init_scf_run 11 5.9 0.000 0.000 6.980 6.980 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.979 6.979 qs_ot_get_derivative 108 11.5 0.002 0.002 6.788 6.789 hybrid_alltoall_any 4725 16.4 4.890 4.918 6.640 6.655 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.343 6.608 potential_pw2rs 119 12.3 0.037 0.038 6.583 6.584 make_images_data 4572 15.5 0.059 0.059 6.534 6.555 multiply_cannon_multrec 4572 15.5 2.018 2.050 6.325 6.376 ot_diis_step 108 11.5 0.006 0.006 4.380 4.380 mp_alltoall_z22v 1201 15.6 4.324 4.327 4.324 4.327 build_core_ppl_forces 11 5.9 4.095 4.238 4.095 4.238 wfi_extrapolate 11 7.9 0.001 0.001 4.077 4.078 dbcsr_mm_accdrv_process 9594 16.2 1.057 1.200 3.898 3.973 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.890 3.945 mp_waitall_1 64495 16.9 3.728 3.821 3.728 3.821 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.804 3.807 apply_single 119 13.6 0.001 0.001 3.804 3.807 dbcsr_complete_redistribute 329 12.2 1.262 1.303 3.378 3.649 qs_ot_get_p 119 10.4 0.001 0.001 3.601 3.601 calculate_dm_sparse 119 9.5 0.001 0.001 3.422 3.431 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.391 3.398 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.121 3.121 multiply_cannon_sync_h2d 4572 15.5 3.080 3.112 3.080 3.112 transfer_rs2pw 487 10.6 0.008 0.009 2.658 2.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.790 2.792 pw_poisson_solve 119 10.3 0.003 0.003 2.727 2.732 yz_to_x 606 14.1 0.471 0.472 2.678 2.686 x_to_yz 595 15.2 0.514 0.515 2.630 2.641 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.602 2.606 qs_create_task_list 11 7.9 0.000 0.000 2.509 2.573 generate_qs_task_list 11 8.9 1.158 1.184 2.508 2.573 calculate_first_density_matrix 1 7.0 0.000 0.000 2.443 2.443 transfer_rs2pw_140 130 11.5 1.558 1.565 2.211 2.381 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.363 2.364 cp_fm_cholesky_invert 11 10.9 2.358 2.358 2.358 2.358 qs_ot_p2m_diag 50 11.0 0.087 0.087 2.336 2.337 jit_kernel_multiply 10 15.5 2.222 2.298 2.222 2.298 pw_gpu_fg 606 14.1 2.280 2.296 2.280 2.296 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.260 2.263 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.077 2.093 build_core_ppl 11 7.9 2.042 2.083 2.042 2.083 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.353, 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=71.181, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.288, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.575, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.89, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.324, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.095, 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 94.490 94.490 qs_mol_dyn_low 1 2.0 0.005 0.005 94.058 94.061 qs_forces 11 3.9 0.002 0.002 94.009 94.009 qs_energies 11 4.9 0.001 0.001 82.690 82.691 scf_env_do_scf 11 5.9 0.001 0.001 66.717 66.717 velocity_verlet 10 3.0 0.001 0.002 59.734 59.752 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 55.551 55.551 rebuild_ks_matrix 107 8.3 0.001 0.001 25.501 25.501 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 25.500 25.501 dbcsr_multiply_generic 1966 12.4 0.131 0.132 23.786 23.798 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.333 23.335 qs_scf_new_mos 96 7.5 0.001 0.001 19.210 19.215 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.209 19.214 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.849 17.869 calculate_rho_elec 107 8.7 0.798 0.801 17.848 17.869 ot_scf_mini 96 9.5 0.003 0.003 17.452 17.452 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.576 15.581 sum_up_and_integrate 107 10.3 0.004 0.004 13.589 13.600 integrate_v_rspace 107 11.3 0.324 0.326 13.503 13.515 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.400 13.414 multiply_cannon 1966 13.4 0.292 0.297 11.878 11.973 init_scf_loop 11 6.9 0.000 0.000 11.083 11.083 multiply_cannon_loop 1966 14.4 0.236 0.240 10.809 10.822 make_m2s 3932 13.4 0.040 0.040 10.382 10.478 make_images 3932 14.4 1.075 1.115 10.223 10.319 density_rs2pw 107 9.7 0.007 0.008 10.084 10.189 ot_mini 96 10.5 0.001 0.001 10.071 10.072 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.635 8.635 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.944 8.128 pw_gpu_r3dc1d_3d_ps 546 13.1 2.196 2.227 8.028 8.041 prepare_preconditioner 11 7.9 0.000 0.000 7.688 7.692 make_preconditioner 11 8.9 0.000 0.000 7.688 7.692 pw_gpu_c1dr3d_3d_ps 535 14.2 2.049 2.062 7.522 7.540 grid_integrate_task_list 107 12.3 7.190 7.200 7.190 7.200 grid_collocate_task_list 107 9.7 6.935 7.018 6.935 7.018 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.501 6.763 init_scf_run 11 5.9 0.000 0.000 6.668 6.668 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.667 6.667 hybrid_alltoall_any 4079 16.3 4.476 4.556 6.247 6.262 make_images_data 3932 15.4 0.051 0.051 6.119 6.131 qs_ot_get_derivative 96 11.5 0.001 0.002 6.061 6.064 potential_pw2rs 107 12.3 0.034 0.034 5.988 5.989 multiply_cannon_multrec 3932 15.4 1.805 1.832 5.889 5.906 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.311 4.464 build_core_ppl_forces 11 5.9 4.091 4.236 4.091 4.236 mp_alltoall_z22v 1081 15.6 4.006 4.031 4.006 4.031 ot_diis_step 96 11.5 0.005 0.005 3.988 3.988 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.893 3.950 wfi_extrapolate 11 7.9 0.001 0.001 3.848 3.848 dbcsr_complete_redistribute 317 12.2 1.290 1.302 3.530 3.798 dbcsr_mm_accdrv_process 8450 16.1 1.302 1.455 3.733 3.766 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.579 3.581 apply_single 107 13.6 0.001 0.001 3.579 3.581 mp_waitall_1 55487 16.8 3.482 3.532 3.482 3.532 qs_create_task_list 11 7.9 0.000 0.000 3.434 3.531 generate_qs_task_list 11 8.9 1.434 1.449 3.434 3.530 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.182 3.182 calculate_dm_sparse 107 9.5 0.001 0.001 3.160 3.164 qs_ot_get_p 107 10.4 0.001 0.001 3.149 3.150 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.800 2.825 multiply_cannon_sync_h2d 3932 15.4 2.758 2.773 2.758 2.773 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.755 2.756 transfer_rs2pw 439 10.6 0.007 0.008 2.435 2.601 yz_to_x 546 14.1 0.427 0.429 2.489 2.518 pw_poisson_solve 107 10.3 0.003 0.003 2.457 2.460 x_to_yz 535 15.2 0.463 0.464 2.407 2.413 calculate_first_density_matrix 1 7.0 0.000 0.000 2.388 2.389 cp_fm_cholesky_invert 11 10.9 2.338 2.338 2.338 2.338 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.220 2.246 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.226 2.227 transfer_rs2pw_140 118 11.5 1.416 1.419 2.033 2.202 pw_gpu_fg 546 14.1 2.058 2.080 2.058 2.080 build_core_ppl 11 7.9 2.032 2.079 2.032 2.079 jit_kernel_multiply 10 15.2 1.876 2.062 1.876 2.062 qs_ot_p2m_diag 44 11.0 0.077 0.078 2.052 2.052 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.030 2.030 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.750 2.015 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.49, 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=67.792, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.19, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.935, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.476, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.091, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.006, 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 0.046 0.047 244.544 244.544 qs_mol_dyn_low 1 2.0 0.004 0.004 243.806 243.809 qs_forces 11 3.9 0.002 0.002 243.755 243.756 qs_energies 11 4.9 0.001 0.001 211.838 211.839 velocity_verlet 10 3.0 0.001 0.002 192.000 192.018 scf_env_do_scf 11 5.9 0.001 0.002 190.876 190.876 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 166.510 166.510 rebuild_ks_matrix 117 8.5 0.001 0.001 126.220 126.221 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 126.219 126.220 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.277 112.279 fft_wrap_pw1pw2 2000 12.9 0.046 0.046 70.535 70.672 qs_vxc_create 117 10.5 0.002 0.002 67.023 67.055 xc_vxc_pw_create 117 11.5 1.466 1.483 67.021 67.053 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 66.881 67.021 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.852 61.861 calculate_rho_elec 117 8.9 1.248 1.250 61.851 61.860 sum_up_and_integrate 117 10.5 0.005 0.005 44.612 44.650 integrate_v_rspace 117 11.5 0.223 0.226 44.425 44.462 grid_collocate_task_list 117 9.9 41.910 42.059 41.910 42.059 xc_pw_derive 702 13.5 0.009 0.009 39.305 39.415 xc_rho_set_and_dset_create 117 12.5 0.945 0.954 39.073 39.184 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.658 10.668 37.836 37.839 grid_integrate_task_list 117 12.5 33.185 33.232 33.185 33.232 pw_gpu_r3dc1d_3d_ps 947 14.5 9.529 9.543 32.641 32.775 xc_pw_divergence 117 12.5 0.005 0.006 26.058 26.174 init_scf_loop 14 6.8 0.001 0.001 24.297 24.297 mp_alltoall_z22v 2000 16.9 19.146 19.174 19.146 19.174 density_rs2pw 117 9.9 0.009 0.009 18.655 18.810 dbcsr_multiply_generic 2035 12.5 0.141 0.143 18.117 18.161 xc_functional_eval 117 13.5 0.002 0.002 17.647 17.726 pbe_lda_eval 117 14.5 17.646 17.725 17.646 17.725 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.021 17.173 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.734 14.735 qs_scf_new_mos 106 7.8 0.001 0.001 13.501 13.504 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.500 13.503 x_to_yz 1053 16.2 2.583 2.586 12.668 12.719 ot_scf_mini 106 9.8 0.003 0.003 12.085 12.085 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.472 11.472 potential_pw2rs 117 12.5 0.060 0.060 11.015 11.023 yz_to_x 947 15.5 1.825 1.832 10.886 10.968 multiply_cannon 2035 13.5 0.293 0.293 9.087 9.093 init_scf_run 11 5.9 0.000 0.000 8.992 8.992 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.992 8.992 build_core_ppl_forces 11 5.9 8.731 8.864 8.731 8.864 prepare_preconditioner 14 7.8 0.000 0.000 8.586 8.588 make_preconditioner 14 8.8 0.000 0.000 8.586 8.587 pw_gpu_sf 1053 16.2 8.420 8.443 8.420 8.443 multiply_cannon_loop 2035 14.5 0.244 0.244 8.069 8.073 pw_gpu_fg 947 15.5 7.681 7.723 7.681 7.723 make_m2s 4070 13.5 0.044 0.045 7.503 7.505 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.317 7.404 make_images 4070 14.5 1.005 1.016 7.321 7.323 ot_mini 106 10.8 0.001 0.001 7.285 7.285 wfi_extrapolate 11 7.9 0.001 0.001 7.012 7.012 pw_gpu_ffc 1053 16.2 6.072 6.092 6.072 6.092 build_kinetic_matrix_low 22 6.9 5.190 5.222 5.279 5.311 build_overlap_matrix_low 22 6.9 5.196 5.202 5.271 5.277 pw_poisson_solve 117 10.5 0.003 0.003 4.816 4.823 transfer_rs2pw 479 10.8 0.009 0.009 4.372 4.618 pw_gpu_cff 947 15.5 4.482 4.506 4.482 4.506 qs_ot_get_derivative 106 11.8 0.002 0.002 4.479 4.479 make_full_single_inverse 14 9.8 0.002 0.002 4.381 4.381 multiply_cannon_multrec 4070 15.5 1.746 1.756 4.239 4.265 pw_derive 1053 13.8 4.129 4.142 4.129 4.142 make_images_data 4070 15.5 0.053 0.054 3.952 3.958 hybrid_alltoall_any 4213 16.4 2.744 2.762 3.944 3.945 transfer_rs2pw_200 128 11.7 2.573 2.613 3.634 3.886 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.777 3.876 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.451 3.604 mp_waitall_1 57459 16.9 3.434 3.503 3.434 3.503 build_core_ppl 11 7.9 3.374 3.421 3.374 3.421 transfer_pw2rs 479 13.4 0.006 0.006 3.110 3.112 ot_diis_step 106 11.8 0.005 0.005 2.784 2.784 pw_copy 1755 13.0 2.778 2.784 2.778 2.784 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.774 2.775 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.734 2.736 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.640 2.660 gev_build_subspace 23 11.5 0.011 0.011 2.562 2.563 transfer_pw2rs_200 128 14.1 1.601 1.610 2.490 2.494 qs_create_task_list 11 7.9 0.000 0.000 2.435 2.448 generate_qs_task_list 11 8.9 1.349 1.355 2.435 2.448 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.372 2.374 apply_single 120 13.8 0.001 0.001 2.372 2.373 dbcsr_complete_redistribute 323 11.8 0.896 0.921 2.156 2.337 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.319 2.328 2.325 2.334 dbcsr_mm_accdrv_process 9388 16.2 0.743 1.011 2.224 2.241 pw_poisson_set 118 11.5 0.005 0.005 2.173 2.180 calculate_dm_sparse 117 9.7 0.001 0.001 2.105 2.108 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 1.986 1.988 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.935 1.936 pw_integral_ab_c1d_c1d_gs 117 11.5 1.831 1.833 1.863 1.863 qs_ot_get_p 120 10.5 0.001 0.001 1.757 1.761 multiply_cannon_sync_h2d 4070 15.5 1.754 1.757 1.754 1.757 pw_axpy 1170 12.0 1.596 1.603 1.596 1.603 mp_sendrecv_dv 479 12.8 1.292 1.500 1.292 1.500 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.451 1.493 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.321 1.476 dbcsr_special_finalize 6105 15.5 0.034 0.034 1.467 1.472 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.446 1.448 calculate_rho_core 11 7.9 0.164 0.164 1.291 1.378 cp_fm_cholesky_invert 14 10.8 1.363 1.363 1.363 1.363 dbcsr_merge_single_wm 4070 16.5 0.131 0.134 1.357 1.361 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.260 1.297 dbcsr_dot 1125 12.2 1.183 1.190 1.266 1.270 jit_kernel_multiply 11 15.1 0.968 1.213 0.968 1.213 calculate_first_density_matrix 1 7.0 0.000 0.000 1.157 1.157 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.953 0.988 dbcsr_sort_data 4070 17.5 0.951 0.956 0.951 0.956 dbcsr_finalize 4628 13.9 0.059 0.059 0.907 0.935 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.925 0.926 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.754 0.907 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.852 0.852 dbcsr_merge_all 4098 15.1 0.187 0.188 0.800 0.828 build_core_ppnl_forces 11 5.9 0.803 0.819 0.803 0.819 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.808 0.808 dbcsr_copy 7812 13.3 0.202 0.202 0.794 0.800 mp_alltoall_d11v 1899 13.8 0.782 0.795 0.782 0.795 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.789 0.791 calculate_ptrace_kp 234 9.5 0.001 0.001 0.788 0.790 grid_create_task_list 11 9.9 0.751 0.779 0.751 0.779 cp_fm_cholesky_decompose 28 10.5 0.696 0.731 0.696 0.731 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.724 0.724 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.706 0.724 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.688 0.690 cp_fm_diag_elpa_base 19 14.0 0.678 0.678 0.687 0.689 qs_init_subsys 1 2.0 0.001 0.001 0.652 0.652 make_images_pack 4070 15.5 0.637 0.637 0.650 0.651 qs_env_setup 1 3.0 0.000 0.000 0.645 0.646 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.644 0.645 pw_env_rebuild 1 5.0 0.000 0.000 0.644 0.645 cp_fm_uplo_to_full 47 13.4 0.470 0.628 0.470 0.628 pw_grid_setup 4 6.0 0.000 0.000 0.619 0.620 pw_grid_setup_internal 4 7.0 0.007 0.007 0.608 0.609 mp_sum_d 3821 11.6 0.473 0.581 0.473 0.581 transfer_rs2pw_70 117 11.9 0.391 0.391 0.572 0.576 pw_zero 585 13.0 0.552 0.557 0.552 0.557 make_basis_sm 14 9.3 0.001 0.001 0.555 0.556 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.550 0.550 dbcsr_copy_into_existing 22 7.9 0.537 0.544 0.538 0.545 acc_transpose_blocks 4070 15.5 0.023 0.023 0.522 0.526 dbcsr_mm_accdrv_process_sort 9388 17.2 0.514 0.521 0.514 0.521 pw_grid_sort 4 8.0 0.358 0.363 0.486 0.494 transfer_pw2rs_70 117 14.5 0.313 0.313 0.480 0.482 dbcsr_sort_indices 10929 16.5 0.434 0.437 0.434 0.437 parallel_gemm_fm_cosma 96 8.9 0.413 0.415 0.413 0.415 compute_matrix_w 11 5.9 0.000 0.000 0.410 0.412 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.410 0.412 dbcsr_data_copy_aa2 2343 15.5 0.386 0.400 0.386 0.400 ot_scf_init 14 7.8 0.002 0.002 0.396 0.397 reorthogonalize_vectors 10 9.0 0.000 0.000 0.392 0.392 mp_sum_l 6134 13.5 0.354 0.388 0.354 0.388 mp_alltoall_i22 633 13.6 0.205 0.356 0.205 0.356 calculate_ecore_overlap 22 5.9 0.001 0.001 0.209 0.349 dbcsr_desymmetrize_deep 143 11.8 0.095 0.097 0.344 0.346 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.217 0.219 0.338 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.323 0.324 dbcsr_add_d 1795 13.1 0.003 0.003 0.321 0.322 distribute_tasks 11 9.9 0.318 0.320 0.318 0.320 dbcsr_add_anytype 1795 14.1 0.172 0.175 0.318 0.318 pw_scale 468 12.0 0.299 0.305 0.299 0.305 setup_rec_index_2d 4070 14.5 0.303 0.304 0.303 0.304 integrate_v_core_rspace 11 7.9 0.068 0.068 0.291 0.294 multiply_cannon_multrec_finali 2035 16.5 0.004 0.005 0.269 0.271 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.263 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.265 0.266 pw_multiply_with 117 11.5 0.260 0.260 0.260 0.260 dbcsr_make_untransposed_blocks 2481 13.4 0.238 0.238 0.249 0.250 dbcsr_mm_sched_finalize 2035 18.5 0.240 0.240 0.244 0.245 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.544, 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=121.99900000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.91, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.185, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.146, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.646, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.658, 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 0.219 0.222 1051.076 1051.076 qs_mol_dyn_low 1 2.0 0.004 0.004 1048.761 1048.764 qs_forces 11 3.9 0.002 0.002 1048.712 1048.712 qs_energies 11 4.9 0.001 0.001 942.869 942.869 scf_env_do_scf 11 5.9 0.001 0.002 903.754 903.755 velocity_verlet 10 3.0 0.002 0.002 839.041 839.059 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 811.494 811.494 rebuild_ks_matrix 117 8.5 0.001 0.001 764.336 764.337 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 764.335 764.336 qs_ks_update_qs_env 119 7.8 0.001 0.001 673.398 673.399 qs_vxc_create 117 10.5 0.003 0.003 520.863 520.898 xc_vxc_pw_create 117 11.5 4.745 4.750 520.861 520.895 fft_wrap_pw1pw2 3053 12.6 0.070 0.071 440.764 440.839 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 422.758 422.803 xc_rho_set_and_dset_create 117 12.5 6.158 6.169 389.630 389.670 xc_functional_eval 234 13.5 0.004 0.004 285.068 285.124 libxc_spin_unpolarized_eval 234 14.5 285.058 285.114 285.064 285.120 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.448 229.455 calculate_rho_elec 234 8.9 6.936 6.937 229.447 229.454 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.692 122.768 220.801 220.851 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.118 124.184 219.874 219.900 xc_pw_derive 702 13.5 0.011 0.012 189.674 189.713 sum_up_and_integrate 117 10.5 0.007 0.007 188.817 189.154 integrate_v_rspace 234 11.5 0.449 0.450 187.924 188.260 density_rs2pw 234 9.9 0.021 0.021 168.114 168.500 xc_pw_divergence 117 12.5 0.007 0.007 125.274 125.309 potential_pw2rs 234 12.5 0.294 0.297 98.788 98.885 init_scf_loop 13 6.8 0.000 0.001 92.193 92.193 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 91.716 91.718 grid_integrate_task_list 234 12.5 88.686 89.117 88.686 89.117 mp_alltoall_z22v 3053 16.6 73.881 73.881 73.881 73.881 grid_collocate_task_list 234 9.9 54.269 54.647 54.269 54.647 yz_to_x 1532 15.1 7.878 7.896 46.162 46.167 x_to_yz 1521 16.1 9.653 9.653 45.250 45.263 transfer_rs2pw 947 10.9 0.020 0.020 36.331 36.759 transfer_rs2pw_400 245 11.8 26.204 26.330 31.820 32.224 pw_gpu_sf 1521 16.1 32.099 32.122 32.099 32.122 pw_gpu_fg 1532 15.1 32.071 32.107 32.071 32.107 transfer_pw2rs 947 13.5 0.016 0.016 29.897 29.899 transfer_pw2rs_400 245 14.3 21.378 21.580 26.573 26.589 init_scf_run 11 5.9 0.000 0.000 24.938 24.938 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.938 24.938 wfi_extrapolate 11 7.9 0.002 0.002 21.337 21.337 pw_gpu_ffc 1521 16.1 20.733 20.743 20.733 20.743 dbcsr_multiply_generic 2100 12.6 0.148 0.150 18.811 19.167 pw_poisson_solve 117 10.5 0.003 0.004 17.873 17.883 pw_gpu_cff 1532 15.1 17.372 17.372 17.372 17.372 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.154 14.188 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.979 14.115 qs_scf_new_mos 106 7.8 0.001 0.001 13.841 13.846 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.840 13.845 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.670 13.670 pw_derive 1053 13.8 12.564 12.587 12.564 12.587 ot_scf_mini 106 9.8 0.003 0.003 12.393 12.395 pw_copy 2223 13.1 9.481 9.481 9.481 9.481 multiply_cannon 2100 13.6 0.313 0.314 9.255 9.261 mp_waitall_1 59747 17.0 8.686 8.870 8.686 8.870 pw_integral_ab_c1d_c1d_gs 117 11.5 8.303 8.386 8.535 8.547 prepare_preconditioner 13 7.8 0.000 0.000 8.383 8.385 make_preconditioner 13 8.8 0.000 0.000 8.383 8.385 multiply_cannon_loop 2100 14.6 0.258 0.258 8.199 8.201 make_m2s 4200 13.6 0.044 0.044 7.562 7.562 ot_mini 106 10.8 0.001 0.001 7.485 7.485 make_images 4200 14.6 1.024 1.026 7.379 7.379 mp_sendrecv_dv 947 12.9 6.836 7.375 6.836 7.375 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.146 7.196 pw_poisson_set 118 11.5 0.006 0.006 6.912 6.922 build_core_ppl_forces 11 5.9 6.552 6.691 6.552 6.691 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.130 6.173 pw_axpy 1638 11.7 6.144 6.148 6.144 6.148 calculate_rho_core 11 7.9 0.453 0.454 5.091 5.138 build_kinetic_matrix_low 22 6.9 4.636 4.637 4.720 4.720 build_overlap_matrix_low 22 6.9 4.604 4.617 4.676 4.690 qs_ot_get_derivative 106 11.8 0.002 0.002 4.643 4.644 multiply_cannon_multrec 4200 15.6 1.798 1.801 4.343 4.356 make_full_single_inverse 13 9.8 0.002 0.002 4.085 4.085 hybrid_alltoall_any 4338 16.5 2.749 2.755 3.978 3.980 make_images_data 4200 15.6 0.054 0.054 3.955 3.960 transfer_rs2pw_140 234 11.9 2.812 2.830 3.792 3.828 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.518 3.660 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.886 2.910 ot_diis_step 106 11.8 0.005 0.005 2.820 2.820 transfer_pw2rs_140 234 14.5 1.715 1.718 2.680 2.697 build_core_ppl 11 7.9 2.619 2.662 2.619 2.662 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.582 2.583 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.545 2.546 dbcsr_complete_redistribute 312 11.8 0.989 1.002 2.293 2.448 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.380 2.383 apply_single 119 13.8 0.001 0.001 2.380 2.383 gev_build_subspace 22 11.5 0.010 0.010 2.381 2.381 dbcsr_mm_accdrv_process 9484 16.3 0.788 0.789 2.272 2.276 pw_zero 702 12.6 2.236 2.237 2.236 2.237 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.176 2.193 2.181 2.199 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.164 2.166 calculate_dm_sparse 117 9.7 0.001 0.001 2.131 2.134 qs_init_subsys 1 2.0 0.001 0.001 2.005 2.005 qs_env_setup 1 3.0 0.000 0.000 1.997 1.998 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.997 1.998 pw_env_rebuild 1 5.0 0.000 0.000 1.997 1.998 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.949 1.949 pw_grid_setup 4 6.0 0.000 0.000 1.929 1.930 qs_create_task_list 11 7.9 0.000 0.000 1.818 1.917 generate_qs_task_list 11 8.9 0.933 0.937 1.818 1.916 pw_grid_setup_internal 4 7.0 0.020 0.020 1.897 1.898 qs_ot_get_p 119 10.6 0.001 0.001 1.806 1.807 multiply_cannon_sync_h2d 4200 15.6 1.749 1.783 1.749 1.783 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.678 1.702 pw_grid_sort 4 8.0 1.156 1.163 1.564 1.572 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.342 1.481 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.479 1.481 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.460 1.461 dbcsr_merge_single_wm 4200 16.6 0.131 0.131 1.365 1.365 integrate_v_core_rspace 11 7.9 0.155 0.155 1.363 1.364 cp_fm_cholesky_invert 13 10.8 1.281 1.281 1.281 1.281 dbcsr_dot 1134 12.2 1.185 1.188 1.262 1.269 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.248 1.265 mp_sum_d 3885 11.5 0.914 1.241 0.914 1.241 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.190 1.208 calculate_first_density_matrix 1 7.0 0.000 0.000 1.174 1.174 mp_sum_l 6329 13.5 0.794 1.140 0.794 1.140 pw_scale 585 11.9 1.110 1.115 1.110 1.115 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1051.076, 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=356.6410000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=285.058, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.118, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.692, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.686, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.881, 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 0.023 112.229 112.229 qs_energies 1 2.0 0.000 0.000 111.873 111.875 mp2_main 1 3.0 0.000 0.000 104.735 104.737 mp2_gpw_main 1 4.0 0.000 0.000 102.938 102.941 rpa_ri_compute_en 1 5.0 0.000 0.000 95.154 95.156 rpa_num_int 1 6.0 0.001 0.001 95.145 95.148 dbt_total 2336 9.6 0.022 0.023 76.149 76.149 compute_mat_P_omega 1 7.0 0.002 0.002 72.467 72.469 compute_mat_P_omega_contract 10 8.0 5.575 5.598 72.129 72.135 dbt_contract 787 11.0 0.050 0.050 49.400 49.406 dbt_tas_total 1149 12.2 0.145 0.146 38.092 38.093 dbt_tas_multiply 807 12.1 0.003 0.003 37.368 37.369 dbt_tas_dbm 807 14.1 0.006 0.006 28.774 28.774 dbt_copy 1107 10.7 0.069 0.070 27.500 27.533 dbm_multiply 807 16.1 27.205 27.422 27.205 27.422 compute_mat_P_omega_calc_M_occ 250 9.0 5.565 5.572 25.288 25.288 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.574 18.917 dbt_reshape 594 11.8 8.095 8.120 18.565 18.703 compute_QP_energies 1 7.0 0.000 0.000 16.277 16.278 compute_self_energy_cubic_gw 1 8.0 0.123 0.124 16.277 16.277 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.836 15.836 dbt_tas_reserve_blocks_index 3266 14.3 0.689 0.694 11.272 11.451 dbm_reserve_blocks 3634 15.3 10.904 11.095 10.904 11.095 dbt_reserve_blocks_index 2347 13.0 0.335 0.338 9.513 9.538 dbt_crop 1042 12.0 7.063 7.138 9.417 9.519 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 9.306 9.345 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.023 9.023 mp_waitall_2 2656 15.9 8.619 8.668 8.619 8.668 dbt_communicate_buffer 594 12.8 0.013 0.013 7.753 7.806 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.774 7.774 dbt_tas_mm_2 251 15.0 0.003 0.003 7.647 7.647 contract_cubic_gw 21 9.0 0.000 0.000 7.425 7.425 scf_env_do_scf 1 3.0 0.000 0.000 6.539 6.539 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.539 6.539 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.825 5.826 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.668 5.692 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.813 4.867 dbt_tas_copy 511 11.5 2.599 2.650 4.486 4.690 multiply_cannon 30 9.1 0.009 0.013 4.615 4.667 multiply_cannon_loop 30 10.1 0.005 0.005 4.558 4.610 multiply_cannon_multrec 60 11.1 0.255 0.261 3.982 4.014 trace_sigma_gw 21 9.0 0.572 0.582 3.796 3.796 dbcsr_mm_accdrv_process 328 12.3 1.648 1.682 3.441 3.472 qs_scf_new_mos 17 5.0 0.000 0.000 3.386 3.439 mp_sync 8688 11.6 2.924 3.062 2.924 3.062 get_2c_integrals 1 6.0 0.000 0.000 3.041 3.041 dbt_split_copyback 70 10.6 1.288 1.354 2.900 2.958 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.619 2.631 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.240 0.249 2.470 2.626 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.590 2.590 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.559 2.560 rebuild_ks_matrix 17 6.0 0.000 0.000 2.552 2.552 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.506 2.514 dbm_copy 1614 15.1 2.470 2.478 2.470 2.478 build_3c_integrals 5 6.0 1.574 1.615 2.254 2.410 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.229, 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=50.343, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.205, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.904, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.619, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=8.095, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.063, 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 0.026 212.233 212.233 qs_forces 1 2.0 0.000 0.000 211.740 211.740 rebuild_ks_matrix 7 6.6 0.000 0.000 207.435 207.435 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 207.435 207.435 hfx_ks_matrix 7 8.6 0.000 0.000 203.290 203.290 dbt_total 849 11.0 0.009 0.010 152.378 152.378 hfx_ri_update_ks 7 9.6 0.000 0.000 119.064 119.064 hfx_ri_update_ks_Pmat 7 10.6 23.085 23.166 119.059 119.059 qs_energies 1 3.0 0.000 0.000 112.451 112.451 scf_env_do_scf 1 4.0 0.000 0.000 110.313 110.313 qs_ks_update_qs_env 8 6.0 0.000 0.000 108.203 108.203 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.240 99.240 dbt_contract 207 12.4 0.057 0.057 87.315 87.316 hfx_ri_update_forces 1 7.0 1.060 1.063 84.223 84.224 dbt_tas_total 369 13.4 0.083 0.083 70.382 70.382 dbt_tas_multiply 216 13.5 0.001 0.001 67.380 67.380 dbt_copy 423 11.8 0.046 0.047 59.858 60.682 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.431 57.431 init_scf_loop 2 5.0 0.000 0.000 52.880 52.880 dbt_tas_dbm 216 15.5 0.002 0.002 52.737 52.738 dbm_multiply 216 17.5 49.373 49.544 49.373 49.544 hfx_ri_forces_Pmat_3c 1 8.0 3.592 3.658 49.176 49.188 dbt_reshape 175 13.2 21.010 21.121 46.661 46.843 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.979 33.979 precalc_derivatives 1 8.0 1.974 1.979 29.136 29.138 mp_waitall_2 1022 16.5 23.969 23.985 23.969 23.985 dbt_tas_mm_2 91 16.5 0.001 0.001 22.347 22.347 dbt_communicate_buffer 175 14.2 0.005 0.005 19.845 19.855 dbt_crop 372 13.7 14.884 14.908 19.176 19.363 dbt_tas_reserve_blocks_index 1323 15.4 1.742 1.756 18.357 18.862 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.668 18.668 dbm_reserve_blocks 1491 16.3 17.270 17.766 17.270 17.766 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.638 17.638 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.405 16.678 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.397 16.397 build_3c_derivatives 3 9.0 2.473 2.552 15.583 15.583 dbt_reserve_blocks_index 889 14.5 0.657 0.670 15.230 15.386 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.937 15.079 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.467 11.625 dbt_tas_copy 248 12.5 4.342 4.471 7.882 8.372 mp_sync 2901 12.8 7.572 7.929 7.572 7.929 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.109 2.132 5.789 5.812 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.613 5.613 dbt_tas_replicate 168 15.1 2.337 2.340 5.255 5.304 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.859 4.860 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.522 4.562 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=212.233, 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=77.52600000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.373, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.969, 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=23.085, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.01, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.27, 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 0.013 104.505 104.505 qs_energies 1 2.0 0.000 0.000 104.301 104.302 mp2_main 1 3.0 0.000 0.000 97.279 97.280 mp2_gpw_main 1 4.0 0.001 0.001 96.867 96.868 mp2_ri_gpw_compute_in 1 5.0 0.573 0.575 52.054 52.165 mp2_ri_gpw_compute_en 1 5.0 0.101 0.102 44.750 44.860 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.478 43.586 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.018 13.061 41.973 41.974 dbcsr_multiply_generic 2666 8.0 0.163 0.163 22.192 22.247 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.292 21.346 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.728 0.733 16.667 16.689 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.313 16.332 local_gemm 1040 8.0 15.939 15.955 15.939 15.955 make_m2s 5332 9.0 0.054 0.054 12.631 12.646 make_images 5332 10.0 2.320 2.349 12.442 12.456 multiply_cannon 2666 9.0 0.414 0.417 8.875 8.915 hybrid_alltoall_any 6683 11.6 8.227 8.231 8.501 8.505 make_images_data 5332 11.0 0.073 0.075 8.420 8.421 get_2c_integrals 1 6.0 0.004 0.005 7.991 8.004 fft_wrap_pw1pw2 26668 10.4 0.147 0.148 7.779 7.974 integrate_v_rspace 1338 8.0 1.089 1.094 7.876 7.916 multiply_cannon_loop 2666 10.0 0.206 0.207 7.699 7.731 compute_2c_integrals 1 7.0 0.007 0.008 7.394 7.396 collocate_function 1328 8.0 5.250 5.457 7.322 7.342 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 7.043 7.214 mp2_eri_2c_integrate_gpw 1 9.0 2.251 2.359 7.028 7.191 scf_env_do_scf 1 3.0 0.000 0.000 6.166 6.167 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.166 6.167 mp2_ri_gpw_compute_en_comm 221 7.0 1.044 1.050 6.007 6.116 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.744 3.777 5.625 5.657 grid_integrate_task_list 1338 9.0 5.370 5.404 5.370 5.404 mp2_ri_gpw_compute_en_ener 1040 7.0 5.100 5.143 5.100 5.143 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.579 4.756 qs_scf_new_mos 10 5.0 0.000 0.000 4.490 4.492 multiply_cannon_multrec 2676 11.0 2.052 2.193 4.198 4.392 pw_gpu_r3dc1d_3d 13282 12.2 3.845 4.094 3.845 4.094 mp_sendrecv_dm3 442 8.0 3.918 4.029 3.918 4.029 eigensolver 11 5.8 0.001 0.002 3.178 3.180 potential_pw2rs 2666 10.0 0.105 0.108 2.769 2.856 pw_gpu_c1dr3d_3d 13280 12.7 2.710 2.762 2.710 2.762 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.481 2.482 cp_fm_diag_elpa_base 11 7.8 2.391 2.410 2.479 2.480 collocate_single_gaussian 1328 10.0 0.102 0.107 2.291 2.329 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.322 2.323 replicate_iaK_2intgroup 1 6.0 2.134 2.140 2.276 2.283 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.264 2.282 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.154 2.253 fill_local_i_aL 884 7.5 2.226 2.237 2.226 2.237 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.505, 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=56.70099999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.939, 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=13.018, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.227, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.37, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.25, 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 0.081 0.081 207.528 207.528 qs_energies 1 2.0 0.000 0.000 206.396 206.396 scf_env_do_scf 1 3.0 0.000 0.000 193.039 193.040 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 193.039 193.039 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.114 104.216 rebuild_ks_matrix 15 6.0 0.000 0.000 103.900 104.002 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 103.900 104.002 qs_vxc_create 15 8.0 0.047 0.080 61.019 61.024 qs_scf_new_mos 15 5.0 0.001 0.001 57.498 57.628 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 53.271 53.377 calculate_dispersion_nonloc 15 9.0 11.001 11.038 52.204 52.241 eigensolver 15 6.0 0.002 0.002 47.237 47.301 sum_up_and_integrate 15 8.0 0.001 0.001 41.304 41.409 integrate_v_rspace 15 9.0 0.048 0.048 41.277 41.384 grid_integrate_task_list 15 10.0 34.046 34.148 34.046 34.148 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.840 28.843 cp_fm_diag_elpa_base 15 8.0 26.927 27.544 28.834 28.835 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.829 28.829 calculate_rho_elec 16 6.0 0.183 0.184 28.829 28.829 pw_gpu_c1dr3d_3d_ps 585 12.1 5.679 5.831 27.873 27.943 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.600 27.660 pw_gpu_r3dc1d_3d_ps 501 11.9 4.997 5.216 25.365 25.401 grid_collocate_task_list 16 7.0 17.291 17.336 17.291 17.336 cp_fm_cholesky_restore 45 7.0 16.400 17.161 16.400 17.161 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.424 13.477 density_rs2pw 16 7.0 0.002 0.002 11.341 11.378 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.007 10.007 mp_alltoall_z22v 1086 14.0 9.591 9.849 9.591 9.849 vdW_energy 15 10.0 9.605 9.621 9.605 9.621 pw_gpu_ffc 585 13.1 8.973 8.997 8.973 8.997 xc_vxc_pw_create 15 9.0 0.184 0.185 8.768 8.768 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.717 8.760 pw_gpu_cff 501 12.9 8.418 8.442 8.418 8.442 potential_pw2rs 15 10.0 0.007 0.007 7.183 7.187 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.018 7.143 pw_gpu_sf 585 13.1 6.972 6.974 6.972 6.974 pw_gpu_fg 501 12.9 6.615 6.634 6.615 6.634 x_to_yz 585 13.1 1.033 1.039 6.216 6.324 dbcsr_complete_redistribute 46 8.3 1.802 1.813 5.950 6.023 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.520 5.521 yz_to_x 501 12.9 0.871 0.874 5.279 5.419 cp_fm_uplo_to_full 30 8.0 3.901 5.210 3.901 5.210 xc_pw_derive 90 11.0 0.001 0.001 5.184 5.205 xc_rho_set_and_dset_create 15 10.0 0.133 0.138 5.055 5.067 build_core_ppnl 1 5.0 4.844 4.848 4.844 4.848 gspace_mixing 14 5.0 0.134 0.134 4.192 4.192 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=207.528, 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=101.863, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.046, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.927, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.291, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.4, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.001, 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 2.028 2.052 167.625 167.625 qs_energies 1 2.0 0.000 0.000 165.488 165.488 ls_scf 1 3.0 0.000 0.000 158.342 158.343 ls_scf_main 1 4.0 0.000 0.001 146.311 146.311 density_matrix_trs4 5 5.0 0.004 0.004 116.349 116.368 dbcsr_multiply_generic 95 6.2 0.177 0.177 100.884 100.948 multiply_cannon 95 7.2 1.471 1.679 71.322 71.811 multiply_cannon_loop 95 8.2 0.176 0.177 59.844 60.352 multiply_cannon_multrec 190 9.2 45.865 46.067 51.383 51.589 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.065 28.079 make_m2s 190 7.2 0.015 0.015 24.747 24.767 make_images 190 8.2 5.457 5.596 24.182 24.206 matrix_ls_to_qs 5 6.0 0.000 0.000 18.665 18.982 dbcsr_complete_redistribute 11 7.5 11.437 11.615 15.995 16.219 matrix_decluster 5 7.0 0.000 0.000 14.663 14.883 arnoldi_extremal 6 6.2 0.000 0.000 11.889 11.890 arnoldi_normal_ev 6 7.2 0.005 0.005 11.889 11.890 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.470 11.775 build_subspace 12 8.2 0.033 0.033 11.643 11.643 rebuild_ks_matrix 6 7.2 0.000 0.000 10.899 10.906 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.899 10.906 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.540 10.608 build_dftb_coulomb 6 9.2 0.862 0.872 10.580 10.587 make_images_data 190 9.2 0.006 0.007 10.191 10.364 ls_scf_init_scf 1 4.0 0.000 0.000 10.151 10.152 dbcsr_matrix_vector_mult_local 310 10.0 10.016 10.086 10.020 10.090 hybrid_alltoall_any 201 10.0 6.757 6.865 9.783 9.940 tb_ewald_overlap 6 10.2 9.292 9.443 9.292 9.443 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.040 8.044 calculate_norms 380 9.2 7.791 8.040 7.791 8.040 dbcsr_finalize 277 7.6 0.091 0.093 7.750 7.828 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.274 7.276 dbcsr_merge_all 247 8.6 1.448 1.505 7.153 7.228 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.084 7.084 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.456 6.526 build_neighbor_lists_sab_tbe 1 5.0 6.256 6.326 6.256 6.326 setup_rec_index_2d 190 8.2 5.140 5.168 5.140 5.168 dbcsr_copy 443 8.0 0.957 0.960 4.970 5.071 dbcsr_data_new 3509 9.3 4.812 5.004 4.812 5.004 dbcsr_special_finalize 285 9.2 0.005 0.005 4.838 4.851 dbcsr_sort_indices 643 10.1 4.633 4.647 4.633 4.647 dbcsr_dot 66 6.3 3.907 3.917 4.351 4.624 dbcsr_add_d 130 6.0 0.001 0.001 4.448 4.508 dbcsr_add_anytype 130 7.0 1.905 1.910 4.448 4.507 dbcsr_mm_accdrv_process 8119 10.0 0.443 0.507 4.454 4.462 dbcsr_copy_into_existing 5 8.0 4.001 4.098 4.001 4.099 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.853 4.028 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.852 4.028 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.822 3.997 dbcsr_mm_accdrv_init 95 11.2 0.212 0.225 3.821 3.996 dbcsr_mm_accdrv_process_sort 8119 11.0 3.950 3.960 3.950 3.960 tree_to_linear_d 11 10.5 3.654 3.674 3.654 3.674 mp_waitall_1 2666 10.6 3.475 3.593 3.475 3.593 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.625, 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=83.224, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.865, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.437, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.016, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.292, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.791, 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 0.006 49.323 49.323 lib_test 1 2.0 0.000 0.000 49.312 49.315 dbcsr_run_tests 3 3.0 0.000 0.001 49.312 49.314 test_multiplies_multiproc 3 4.0 0.001 0.001 38.120 38.183 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.420 29.422 multiply_cannon 9 6.0 0.269 0.351 19.265 19.816 multiply_cannon_loop 9 7.0 0.003 0.003 17.841 18.267 multiply_cannon_multrec 18 8.0 9.398 9.777 16.661 17.080 dbcsr_make_random_matrix 9 4.0 7.718 7.769 11.055 11.118 dbcsr_finalize 27 5.7 0.001 0.001 7.534 7.535 dbcsr_merge_all 18 6.5 3.714 3.728 7.417 7.422 dbcsr_mm_accdrv_process 8199 9.0 1.298 1.363 7.045 7.074 dbcsr_redistribute 9 5.0 3.621 3.647 6.073 6.096 make_m2s 18 6.0 0.001 0.001 5.141 5.148 make_images 18 7.0 0.360 0.361 5.103 5.110 dbcsr_mm_accdrv_process_sort 8199 10.0 4.775 4.794 4.775 4.794 make_images_data 18 8.0 0.001 0.001 3.024 3.034 hybrid_alltoall_any 18 9.0 2.495 2.498 2.982 2.992 mp_alltoall_d11v 27 6.0 2.174 2.185 2.174 2.185 tree_to_linear_d 9 7.0 1.917 1.932 1.917 1.932 dbcsr_data_copy_aa2 18 7.5 1.647 1.650 1.647 1.650 dbcsr_data_release 507 7.7 1.438 1.449 1.438 1.449 mp_sum_l 61 4.9 0.567 1.111 0.567 1.111 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.567 1.110 dbcsr_data_new 354 7.4 1.061 1.105 1.061 1.105 jit_kernel_multiply 5 10.0 0.972 1.047 0.972 1.047 dbcsr_checksum 6 5.0 1.029 1.036 1.038 1.038 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.323, 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=20.097, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.398, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.718, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.775, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.714, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.621, 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 0.046 0.047 212.754 212.755 qs_mol_dyn_low 1 2.0 0.004 0.004 211.172 211.208 qs_forces 6 3.8 0.001 0.001 130.739 130.739 qs_energies 6 4.8 0.000 0.000 123.338 123.339 scf_env_do_scf 6 5.8 0.000 0.000 116.401 116.401 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 109.106 109.106 velocity_verlet 5 3.0 0.003 0.003 102.508 102.562 rebuild_ks_matrix 119 8.1 0.001 0.001 90.004 90.004 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.022 90.003 90.004 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.931 84.932 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 70.790 70.852 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.829 67.871 qs_vxc_create 119 10.1 0.002 0.002 56.831 56.832 xc_vxc_pw_create 119 11.1 1.560 1.569 56.829 56.831 qmmm_el_coupling 6 3.8 0.000 0.000 42.658 42.672 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 42.652 42.666 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.776 41.011 xc_pw_derive 714 13.1 0.010 0.010 39.653 39.682 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.513 10.517 38.071 38.106 qmmm_elec_gaussian_low_G 6 6.8 35.824 36.056 35.824 36.056 qmmm_forces 6 3.8 0.001 0.002 35.073 35.073 qmmm_forces_with_gaussian 6 4.8 0.051 0.052 33.925 34.703 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.476 33.255 pw_gpu_r3dc1d_3d_ps 964 14.0 9.540 9.548 32.665 32.690 xc_rho_set_and_dset_create 119 12.1 2.476 2.490 28.450 28.480 qmmm_forces_gaussian_low_G 6 6.8 27.075 27.802 27.075 27.802 xc_pw_divergence 119 12.1 0.006 0.006 26.407 26.449 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.857 24.078 calculate_rho_elec 119 8.3 1.133 1.134 23.857 24.077 mp_alltoall_z22v 2059 16.4 18.171 18.205 18.171 18.205 density_rs2pw 119 9.3 0.008 0.008 17.548 17.772 sum_up_and_integrate 119 10.1 0.004 0.004 16.394 16.396 integrate_v_rspace 119 11.1 0.022 0.024 16.209 16.210 x_to_yz 1095 15.8 2.401 2.402 12.324 12.337 dbcsr_multiply_generic 2598 12.3 0.102 0.103 11.257 11.433 potential_pw2rs 119 12.1 0.035 0.035 10.507 10.507 yz_to_x 964 15.0 1.826 1.828 10.075 10.096 multiply_cannon 2598 13.3 0.230 0.230 9.586 9.842 qs_ks_ddapc 119 10.1 0.002 0.002 9.400 9.407 multiply_cannon_loop 2598 14.3 0.264 0.267 9.084 9.340 pw_gpu_sf 1095 15.8 8.588 8.596 8.588 8.596 pw_gpu_fg 964 15.0 8.022 8.045 8.022 8.045 init_scf_loop 6 6.8 0.000 0.000 7.291 7.291 qs_scf_new_mos 113 7.2 0.001 0.001 7.139 7.139 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.138 7.138 ot_scf_mini 113 9.2 0.002 0.002 6.851 6.852 multiply_cannon_multrec 5196 15.3 3.147 3.178 6.688 6.761 pw_gpu_ffc 1095 15.8 6.629 6.655 6.629 6.655 grid_integrate_task_list 119 12.1 5.680 5.682 5.680 5.682 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.401 5.452 qmmm_forces_with_gaussian_LG 6 7.8 5.401 5.452 5.401 5.452 xc_functional_eval 238 13.1 0.003 0.003 5.384 5.409 grid_collocate_task_list 119 9.3 5.138 5.153 5.138 5.153 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.105 5.106 pw_gpu_cff 964 15.0 4.960 4.996 4.960 4.996 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.952 4.955 qmmm_elec_with_gaussian_LG 6 7.8 4.951 4.955 4.951 4.955 pw_poisson_solve 125 9.9 0.003 0.003 4.908 4.922 ot_mini 113 10.2 0.001 0.001 4.715 4.716 init_scf_run 6 5.8 0.000 0.000 4.605 4.605 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.605 4.605 pw_derive 1089 13.4 4.232 4.258 4.232 4.258 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.754, 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=111.631, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.824, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.075, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.171, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.513, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.54, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container bf8c97539da7 ---> 89f95ab5e614 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 361568efcd23 ---> Removed intermediate container 361568efcd23 ---> a6a0960dad8d Step 47/47 : ENTRYPOINT [] ---> Running in 5dc925e125b7 ---> Removed intermediate container 5dc925e125b7 ---> a198725be8a9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built a198725be8a9 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: 2026-08-25 08:11:39+00:00