StartDate: 2026-08-21 06:06:44+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 2823083452d26bf0e93751c57ae6cbdd3f8ace63 CommitTime: 2026-08-20 19:07:32 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Stabilize ill-conditioned ScaLAPACK regtest (#5796) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=2823083452d26bf0e93751c57ae6cbdd3f8ace63 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 425.6MB 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: 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 . ---> c4b494c9766b 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 87024bd3f5d9 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 87024bd3f5d9 ---> 985a069df4df Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 7ccb3f21e851 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 6eabb8a6068b ==================== 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 7.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 6eabb8a6068b ---> bc5eedcc3a3e Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 248ac01403e9 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 228cec92b667 ==================== 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 228cec92b667 ---> a16951b1914d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 09e56e26f7c4 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in a20c5cf948f8 ==================== 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 298.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container a20c5cf948f8 ---> c6d9f72820f2 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> ef717ef54559 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 8c51e03fb679 ==================== 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 165.00 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 534.00 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 133.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 8c51e03fb679 ---> b7c3ad87b47c Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 4c3d8431856d Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 4499fed56004 ==================== 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 122.00 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 66.00 seconds. ---> Removed intermediate container 4499fed56004 ---> a2b18a1ff5ac Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> f9d96dc4d040 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 22855e242da4 ==================== 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 319.00 seconds. ---> Removed intermediate container 22855e242da4 ---> 4dee403a0251 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> a719136de9de Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2ca6b3e411ec ==================== 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 74.00 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 2ca6b3e411ec ---> 68b4a85bc3df Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 8ce1d5cc7280 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in fc7f470241ca ==================== 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 128.00 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 9.00 seconds. ---> Removed intermediate container fc7f470241ca ---> e418f051a5de Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 92f3b33b1607 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 7208a0ebf760 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 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 443.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 7208a0ebf760 ---> f7e2a943a2c0 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> c65e0bce4596 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 1fc469dd0961 ==================== 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 127.00 seconds. ---> Removed intermediate container 1fc469dd0961 ---> dd0bb7313fa2 Step 33/47 : WORKDIR /opt/cp2k ---> Running in 15019e0ab2e9 ---> Removed intermediate container 15019e0ab2e9 ---> 38305db1006b Step 34/47 : COPY ./src ./src ---> c5c70d12432a Step 35/47 : COPY ./data ./data ---> 891d23c7e443 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> df036d8c355e Step 37/47 : COPY ./cmake ./cmake ---> fc915cfb1c82 Step 38/47 : COPY ./CMakeLists.txt . ---> 6c6a5250eca9 Step 39/47 : COPY ./CMakePresets.json . ---> 50e8a730d790 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> a85a2ace770b Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 3305a286ae62 ==================== 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 (13.7s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 3305a286ae62 ---> 981ebba234f4 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 36291abb79a6 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 4939cacd1d16 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 9668c74784a3 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in a14c52805a88 ============== 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 0.027 0.027 102.122 102.122 qs_mol_dyn_low 1 2.0 0.005 0.005 101.689 101.692 qs_forces 11 3.9 0.002 0.002 101.637 101.637 qs_energies 11 4.9 0.001 0.001 90.537 90.538 scf_env_do_scf 11 5.9 0.001 0.001 75.303 75.303 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.156 64.156 velocity_verlet 10 3.0 0.001 0.002 62.671 62.690 rebuild_ks_matrix 119 8.3 0.001 0.001 27.728 27.731 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.728 27.730 dbcsr_multiply_generic 2286 12.5 0.156 0.156 26.004 26.083 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.698 25.701 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.244 22.262 calculate_rho_elec 119 8.7 0.883 0.892 22.243 22.261 qs_scf_new_mos 108 7.5 0.001 0.001 21.241 21.250 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.240 21.249 ot_scf_mini 108 9.5 0.003 0.003 19.237 19.239 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.971 16.981 sum_up_and_integrate 119 10.3 0.005 0.005 14.593 14.680 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.614 14.628 integrate_v_rspace 119 11.3 0.356 0.358 14.493 14.580 multiply_cannon 2286 13.5 0.349 0.352 12.912 12.924 multiply_cannon_loop 2286 14.5 0.270 0.270 11.783 11.803 make_m2s 4572 13.5 0.047 0.047 11.388 11.392 make_images 4572 14.5 1.187 1.194 11.205 11.209 ot_mini 108 10.5 0.001 0.001 11.187 11.189 density_rs2pw 119 9.7 0.009 0.009 11.052 11.179 init_scf_loop 11 6.9 0.000 0.000 11.064 11.064 grid_collocate_task_list 119 9.7 10.279 10.380 10.279 10.380 pw_gpu_r3dc1d_3d_ps 606 13.1 2.403 2.414 8.689 8.689 pw_gpu_c1dr3d_3d_ps 595 14.2 2.283 2.296 8.251 8.262 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.841 7.933 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.666 7.666 grid_integrate_task_list 119 12.3 7.540 7.628 7.540 7.628 prepare_preconditioner 11 7.9 0.000 0.000 7.599 7.612 make_preconditioner 11 8.9 0.000 0.000 7.599 7.612 init_scf_run 11 5.9 0.000 0.000 6.895 6.895 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.895 6.895 hybrid_alltoall_any 4725 16.4 4.966 4.990 6.784 6.822 qs_ot_get_derivative 108 11.5 0.002 0.002 6.787 6.791 make_images_data 4572 15.5 0.058 0.058 6.666 6.694 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.361 6.622 potential_pw2rs 119 12.3 0.038 0.038 6.596 6.599 multiply_cannon_multrec 4572 15.5 2.062 2.076 6.316 6.338 ot_diis_step 108 11.5 0.006 0.006 4.375 4.375 mp_alltoall_z22v 1201 15.6 4.323 4.372 4.323 4.372 build_core_ppl_forces 11 5.9 4.003 4.092 4.003 4.092 wfi_extrapolate 11 7.9 0.001 0.001 4.061 4.061 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.861 3.896 dbcsr_mm_accdrv_process 9594 16.2 1.075 1.208 3.852 3.856 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.803 3.805 apply_single 119 13.6 0.001 0.001 3.803 3.804 mp_waitall_1 64495 16.9 3.735 3.754 3.735 3.754 dbcsr_complete_redistribute 329 12.2 1.272 1.307 3.443 3.724 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.407 3.474 calculate_dm_sparse 119 9.5 0.001 0.001 3.431 3.439 qs_ot_get_p 119 10.4 0.002 0.002 3.415 3.415 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.158 3.159 multiply_cannon_sync_h2d 4572 15.5 3.059 3.098 3.059 3.098 transfer_rs2pw 487 10.6 0.009 0.009 2.662 2.808 pw_poisson_solve 119 10.3 0.003 0.003 2.766 2.767 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.749 2.749 yz_to_x 606 14.1 0.488 0.493 2.690 2.714 x_to_yz 595 15.2 0.531 0.536 2.652 2.668 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.654 2.661 qs_create_task_list 11 7.9 0.000 0.000 2.561 2.655 generate_qs_task_list 11 8.9 1.159 1.171 2.561 2.655 calculate_first_density_matrix 1 7.0 0.000 0.000 2.378 2.379 transfer_rs2pw_140 130 11.5 1.571 1.582 2.209 2.359 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.333 2.334 cp_fm_cholesky_invert 11 10.9 2.317 2.317 2.317 2.317 jit_kernel_multiply 10 15.4 2.166 2.297 2.166 2.297 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.227 2.228 qs_ot_p2m_diag 50 11.0 0.087 0.088 2.208 2.209 pw_gpu_fg 606 14.1 2.178 2.184 2.178 2.184 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.106 2.109 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.803 2.080 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.066 2.074 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.122, 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=71.011, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.279, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.54, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.966, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.323, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.003, 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 0.026 0.027 93.814 93.814 qs_mol_dyn_low 1 2.0 0.004 0.004 93.375 93.378 qs_forces 11 3.9 0.002 0.002 93.328 93.328 qs_energies 11 4.9 0.001 0.001 82.057 82.059 scf_env_do_scf 11 5.9 0.001 0.001 65.877 65.877 velocity_verlet 10 3.0 0.001 0.002 59.253 59.270 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 54.851 54.851 rebuild_ks_matrix 107 8.3 0.001 0.001 25.391 25.392 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.391 25.391 dbcsr_multiply_generic 1966 12.4 0.133 0.133 23.489 23.498 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.211 23.212 qs_scf_new_mos 96 7.5 0.001 0.001 18.720 18.721 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.720 18.720 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.763 17.782 calculate_rho_elec 107 8.7 0.799 0.806 17.762 17.781 ot_scf_mini 96 9.5 0.003 0.003 16.974 16.975 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.395 15.423 sum_up_and_integrate 107 10.3 0.004 0.004 13.581 13.593 integrate_v_rspace 107 11.3 0.325 0.325 13.491 13.504 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.233 13.256 multiply_cannon 1966 13.4 0.309 0.310 11.867 11.872 init_scf_loop 11 6.9 0.000 0.000 10.942 10.942 multiply_cannon_loop 1966 14.4 0.236 0.238 10.914 10.932 make_m2s 3932 13.4 0.041 0.041 10.131 10.132 density_rs2pw 107 9.7 0.008 0.008 9.961 10.076 make_images 3932 14.4 1.059 1.076 9.968 9.969 ot_mini 96 10.5 0.001 0.001 9.952 9.952 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.721 8.721 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.949 8.074 pw_gpu_r3dc1d_3d_ps 546 13.1 2.160 2.179 7.876 7.877 prepare_preconditioner 11 7.9 0.000 0.000 7.572 7.585 make_preconditioner 11 8.9 0.000 0.000 7.572 7.584 pw_gpu_c1dr3d_3d_ps 535 14.2 2.042 2.063 7.491 7.519 grid_integrate_task_list 107 12.3 7.225 7.237 7.225 7.237 grid_collocate_task_list 107 9.7 6.975 7.058 6.975 7.058 init_scf_run 11 5.9 0.000 0.000 6.788 6.788 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.788 6.788 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.430 6.689 qs_ot_get_derivative 96 11.5 0.002 0.002 6.118 6.120 hybrid_alltoall_any 4079 16.3 4.429 4.440 6.057 6.090 multiply_cannon_multrec 3932 15.4 1.826 1.837 6.000 6.049 potential_pw2rs 107 12.3 0.033 0.034 5.940 5.942 make_images_data 3932 15.4 0.050 0.050 5.911 5.923 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.381 4.530 build_core_ppl_forces 11 5.9 4.081 4.184 4.081 4.184 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.932 3.998 mp_alltoall_z22v 1081 15.6 3.877 3.955 3.877 3.955 dbcsr_mm_accdrv_process 8450 16.1 0.762 0.930 3.831 3.885 wfi_extrapolate 11 7.9 0.001 0.001 3.883 3.883 ot_diis_step 96 11.5 0.005 0.005 3.813 3.813 dbcsr_complete_redistribute 317 12.2 1.241 1.278 3.491 3.749 qs_create_task_list 11 7.9 0.000 0.000 3.493 3.574 generate_qs_task_list 11 8.9 1.463 1.481 3.492 3.574 mp_waitall_1 55487 16.8 3.297 3.403 3.297 3.403 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.394 3.397 apply_single 107 13.6 0.001 0.001 3.394 3.397 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.193 3.194 calculate_dm_sparse 107 9.5 0.001 0.001 3.152 3.154 qs_ot_get_p 107 10.4 0.001 0.001 2.930 2.932 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.858 2.858 multiply_cannon_sync_h2d 3932 15.4 2.773 2.797 2.773 2.797 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.763 2.777 jit_kernel_multiply 12 15.7 2.516 2.632 2.516 2.632 transfer_rs2pw 439 10.6 0.008 0.008 2.414 2.581 pw_poisson_solve 107 10.3 0.003 0.003 2.498 2.498 calculate_first_density_matrix 1 7.0 0.000 0.000 2.475 2.475 yz_to_x 546 14.1 0.432 0.437 2.398 2.439 x_to_yz 535 15.2 0.477 0.479 2.388 2.417 cp_fm_cholesky_invert 11 10.9 2.351 2.351 2.351 2.351 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.325 2.325 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.176 2.188 transfer_rs2pw_140 118 11.5 1.411 1.429 2.010 2.183 build_core_ppl 11 7.9 2.034 2.083 2.034 2.083 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.043 2.044 pw_gpu_fg 546 14.1 1.994 2.008 1.994 2.008 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.710 1.972 qs_ot_p2m_diag 44 11.0 0.077 0.079 1.903 1.904 dbcsr_special_finalize 5898 15.4 0.036 0.037 1.892 1.893 build_kinetic_matrix_low 22 6.9 1.786 1.788 1.889 1.892 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.814, 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=67.22699999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.225, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.975, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.429, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.081, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.877, 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 0.041 0.042 243.931 243.931 qs_mol_dyn_low 1 2.0 0.005 0.005 243.210 243.213 qs_forces 11 3.9 0.002 0.002 243.159 243.159 qs_energies 11 4.9 0.001 0.001 211.376 211.376 velocity_verlet 10 3.0 0.002 0.002 191.821 191.839 scf_env_do_scf 11 5.9 0.001 0.002 190.299 190.299 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.147 166.147 rebuild_ks_matrix 117 8.5 0.001 0.001 125.890 125.892 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 125.889 125.891 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.007 112.008 fft_wrap_pw1pw2 2000 12.9 0.047 0.050 70.096 70.167 qs_vxc_create 117 10.5 0.003 0.003 66.827 66.846 xc_vxc_pw_create 117 11.5 1.471 1.497 66.824 66.844 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.482 66.488 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.744 61.754 calculate_rho_elec 117 8.9 1.237 1.238 61.743 61.753 sum_up_and_integrate 117 10.5 0.005 0.005 44.565 44.622 integrate_v_rspace 117 11.5 0.217 0.218 44.367 44.423 grid_collocate_task_list 117 9.9 42.001 42.106 42.001 42.106 xc_pw_derive 702 13.5 0.010 0.010 39.226 39.229 xc_rho_set_and_dset_create 117 12.5 0.948 0.954 38.879 38.941 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.725 10.741 37.603 37.679 grid_integrate_task_list 117 12.5 33.228 33.292 33.228 33.292 pw_gpu_r3dc1d_3d_ps 947 14.5 9.634 9.715 32.433 32.440 xc_pw_divergence 117 12.5 0.006 0.006 26.073 26.112 init_scf_loop 14 6.8 0.001 0.001 24.087 24.087 mp_alltoall_z22v 2000 16.9 18.615 18.852 18.615 18.852 density_rs2pw 117 9.9 0.010 0.010 18.483 18.589 dbcsr_multiply_generic 2035 12.5 0.144 0.145 18.217 18.293 xc_functional_eval 117 13.5 0.002 0.002 17.499 17.540 pbe_lda_eval 117 14.5 17.497 17.538 17.497 17.538 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.863 17.114 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.662 14.663 qs_scf_new_mos 106 7.8 0.001 0.001 13.451 13.456 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.450 13.455 x_to_yz 1053 16.2 2.620 2.622 12.469 12.558 ot_scf_mini 106 9.8 0.003 0.003 12.063 12.066 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.521 11.521 potential_pw2rs 117 12.5 0.059 0.059 10.921 10.930 yz_to_x 947 15.5 1.864 1.865 10.630 10.775 multiply_cannon 2035 13.5 0.315 0.317 9.138 9.161 init_scf_run 11 5.9 0.000 0.000 9.064 9.064 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.063 9.064 build_core_ppl_forces 11 5.9 8.630 8.834 8.630 8.834 prepare_preconditioner 14 7.8 0.000 0.000 8.450 8.453 make_preconditioner 14 8.8 0.000 0.000 8.450 8.453 pw_gpu_sf 1053 16.2 8.434 8.438 8.434 8.438 multiply_cannon_loop 2035 14.5 0.246 0.246 8.110 8.122 make_m2s 4070 13.5 0.045 0.046 7.597 7.607 pw_gpu_fg 947 15.5 7.491 7.578 7.491 7.578 make_images 4070 14.5 1.007 1.007 7.413 7.424 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.297 7.396 ot_mini 106 10.8 0.001 0.001 7.340 7.342 wfi_extrapolate 11 7.9 0.002 0.002 7.037 7.037 pw_gpu_ffc 1053 16.2 5.956 5.962 5.956 5.962 build_kinetic_matrix_low 22 6.9 5.162 5.187 5.255 5.279 build_overlap_matrix_low 22 6.9 5.173 5.195 5.253 5.275 pw_poisson_solve 117 10.5 0.003 0.003 4.799 4.816 pw_gpu_cff 947 15.5 4.613 4.628 4.613 4.628 transfer_rs2pw 479 10.8 0.010 0.010 4.338 4.556 qs_ot_get_derivative 106 11.8 0.002 0.002 4.540 4.541 multiply_cannon_multrec 4070 15.5 1.721 1.732 4.265 4.290 pw_derive 1053 13.8 4.197 4.239 4.197 4.239 make_full_single_inverse 14 9.8 0.002 0.002 4.196 4.196 make_images_data 4070 15.5 0.053 0.054 4.004 4.007 hybrid_alltoall_any 4213 16.4 2.814 2.840 3.990 3.998 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.841 3.918 transfer_rs2pw_200 128 11.7 2.579 2.599 3.608 3.826 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.481 3.633 mp_waitall_1 57459 16.9 3.393 3.493 3.393 3.493 build_core_ppl 11 7.9 3.343 3.409 3.343 3.409 transfer_pw2rs 479 13.4 0.006 0.006 3.142 3.148 pw_copy 1755 13.0 2.807 2.816 2.807 2.816 ot_diis_step 106 11.8 0.005 0.005 2.780 2.780 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.617 2.657 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.619 2.619 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.583 2.584 transfer_pw2rs_200 128 14.1 1.633 1.659 2.523 2.530 qs_create_task_list 11 7.9 0.000 0.000 2.467 2.492 generate_qs_task_list 11 8.9 1.354 1.372 2.467 2.491 gev_build_subspace 23 11.5 0.010 0.010 2.414 2.414 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.383 2.388 apply_single 120 13.8 0.001 0.001 2.382 2.388 dbcsr_complete_redistribute 323 11.8 0.909 0.923 2.169 2.345 dbcsr_mm_accdrv_process 9388 16.2 0.551 0.783 2.278 2.294 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.237 2.257 2.243 2.263 pw_poisson_set 118 11.5 0.005 0.005 2.200 2.217 calculate_dm_sparse 117 9.7 0.001 0.001 2.115 2.118 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.021 2.023 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.971 1.973 pw_integral_ab_c1d_c1d_gs 117 11.5 1.800 1.807 1.816 1.819 multiply_cannon_sync_h2d 4070 15.5 1.776 1.783 1.776 1.783 qs_ot_get_p 120 10.5 0.001 0.001 1.669 1.671 pw_axpy 1170 12.0 1.634 1.638 1.634 1.638 dbcsr_special_finalize 6105 15.5 0.034 0.035 1.482 1.488 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.449 1.486 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.336 1.485 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.481 1.483 mp_sendrecv_dv 479 12.8 1.252 1.451 1.252 1.451 jit_kernel_multiply 13 15.1 1.217 1.431 1.217 1.431 calculate_rho_core 11 7.9 0.165 0.167 1.321 1.423 cp_fm_cholesky_invert 14 10.8 1.387 1.387 1.387 1.387 dbcsr_merge_single_wm 4070 16.5 0.134 0.136 1.370 1.376 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.240 1.286 dbcsr_dot 1125 12.2 1.170 1.171 1.239 1.247 calculate_first_density_matrix 1 7.0 0.000 0.000 1.217 1.217 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.955 0.988 dbcsr_sort_data 4070 17.5 0.965 0.968 0.965 0.968 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.965 0.967 dbcsr_finalize 4628 13.9 0.060 0.061 0.907 0.936 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.772 0.921 dbcsr_merge_all 4098 15.1 0.178 0.179 0.798 0.826 dbcsr_copy 7812 13.3 0.203 0.204 0.816 0.823 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.821 0.822 build_core_ppnl_forces 11 5.9 0.786 0.806 0.786 0.806 mp_sum_d 3821 11.6 0.488 0.806 0.488 0.806 grid_create_task_list 11 9.9 0.781 0.786 0.781 0.786 mp_alltoall_d11v 1899 13.8 0.767 0.780 0.767 0.780 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.778 0.779 calculate_ptrace_kp 234 9.5 0.001 0.001 0.777 0.778 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.776 0.776 cp_fm_cholesky_decompose 28 10.5 0.703 0.736 0.703 0.736 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.692 0.713 make_images_pack 4070 15.5 0.643 0.649 0.657 0.663 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.655 0.655 qs_init_subsys 1 2.0 0.001 0.001 0.639 0.639 qs_env_setup 1 3.0 0.000 0.000 0.632 0.633 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.631 0.632 pw_env_rebuild 1 5.0 0.000 0.000 0.631 0.632 cp_fm_uplo_to_full 47 13.4 0.468 0.624 0.468 0.624 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.621 0.621 cp_fm_diag_elpa_base 19 14.0 0.610 0.613 0.620 0.620 pw_grid_setup 4 6.0 0.000 0.000 0.606 0.607 pw_grid_setup_internal 4 7.0 0.007 0.007 0.594 0.595 calculate_ecore_overlap 22 5.9 0.002 0.002 0.309 0.587 dbcsr_copy_into_existing 22 7.9 0.556 0.565 0.556 0.565 transfer_rs2pw_70 117 11.9 0.391 0.391 0.564 0.565 make_basis_sm 14 9.3 0.001 0.001 0.559 0.561 pw_zero 585 13.0 0.556 0.558 0.556 0.558 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.538 0.541 acc_transpose_blocks 4070 15.5 0.024 0.024 0.530 0.532 dbcsr_mm_accdrv_process_sort 9388 17.2 0.511 0.513 0.511 0.513 pw_grid_sort 4 8.0 0.353 0.355 0.479 0.481 transfer_pw2rs_70 117 14.5 0.315 0.316 0.480 0.481 dbcsr_sort_indices 10929 16.5 0.428 0.428 0.428 0.428 parallel_gemm_fm_cosma 96 8.9 0.412 0.413 0.412 0.413 compute_matrix_w 11 5.9 0.000 0.000 0.406 0.407 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.406 0.407 reorthogonalize_vectors 10 9.0 0.000 0.000 0.394 0.395 dbcsr_data_copy_aa2 2343 15.5 0.381 0.393 0.381 0.393 ot_scf_init 14 7.8 0.002 0.002 0.387 0.390 mp_sum_l 6134 13.5 0.324 0.379 0.324 0.379 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.233 0.234 0.352 0.353 mp_alltoall_i22 633 13.6 0.202 0.349 0.202 0.349 dbcsr_desymmetrize_deep 143 11.8 0.092 0.095 0.336 0.338 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.326 0.331 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.325 integrate_v_core_rspace 11 7.9 0.068 0.068 0.319 0.324 dbcsr_add_anytype 1795 14.1 0.173 0.175 0.322 0.322 distribute_tasks 11 9.9 0.317 0.322 0.317 0.322 pw_scale 468 12.0 0.306 0.310 0.306 0.310 setup_rec_index_2d 4070 14.5 0.297 0.300 0.297 0.300 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.268 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.261 0.263 pw_multiply_with 117 11.5 0.261 0.262 0.261 0.262 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.258 0.260 dbcsr_make_untransposed_blocks 2481 13.4 0.231 0.231 0.243 0.244 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=243.931, 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=121.86500000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.228, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.615, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.497, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.725, 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 0.189 1036.912 1036.912 qs_mol_dyn_low 1 2.0 0.004 0.004 1034.660 1034.662 qs_forces 11 3.9 0.002 0.002 1034.612 1034.612 qs_energies 11 4.9 0.001 0.001 930.756 930.756 scf_env_do_scf 11 5.9 0.001 0.002 892.465 892.466 velocity_verlet 10 3.0 0.002 0.002 823.905 823.922 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 801.291 801.291 rebuild_ks_matrix 117 8.5 0.001 0.001 753.552 753.556 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 753.551 753.555 qs_ks_update_qs_env 119 7.8 0.001 0.001 663.976 663.984 qs_vxc_create 117 10.5 0.003 0.003 510.563 510.589 xc_vxc_pw_create 117 11.5 4.654 4.656 510.560 510.586 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 435.838 437.103 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 417.823 419.152 xc_rho_set_and_dset_create 117 12.5 6.033 6.042 380.695 382.048 xc_functional_eval 234 13.5 0.004 0.004 277.030 278.363 libxc_spin_unpolarized_eval 234 14.5 277.020 278.353 277.026 278.359 qs_rho_update_rho_low 117 7.9 0.001 0.001 227.638 227.650 calculate_rho_elec 234 8.9 6.766 6.771 227.637 227.648 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.327 121.695 218.498 218.533 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.816 123.319 217.248 218.478 xc_pw_derive 702 13.5 0.012 0.012 187.922 189.221 sum_up_and_integrate 117 10.5 0.008 0.008 188.536 188.889 integrate_v_rspace 234 11.5 0.430 0.431 187.642 187.998 density_rs2pw 234 9.9 0.022 0.022 166.055 166.350 xc_pw_divergence 117 12.5 0.007 0.007 123.900 125.229 potential_pw2rs 234 12.5 0.288 0.291 98.095 98.213 init_scf_loop 13 6.8 0.000 0.001 91.107 91.107 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.360 90.362 grid_integrate_task_list 234 12.5 89.117 89.592 89.117 89.592 mp_alltoall_z22v 3053 16.6 74.313 74.820 74.313 74.820 grid_collocate_task_list 234 9.9 54.589 54.951 54.589 54.951 yz_to_x 1532 15.1 7.780 7.781 46.094 46.902 x_to_yz 1521 16.1 9.641 9.652 45.640 45.953 transfer_rs2pw 947 10.9 0.021 0.021 35.953 36.334 transfer_rs2pw_400 245 11.8 25.621 25.680 31.431 31.783 pw_gpu_sf 1521 16.1 31.446 31.450 31.446 31.450 pw_gpu_fg 1532 15.1 30.841 30.954 30.841 30.954 transfer_pw2rs 947 13.5 0.017 0.017 29.907 29.910 transfer_pw2rs_400 245 14.3 21.140 21.199 26.595 26.596 init_scf_run 11 5.9 0.000 0.000 24.586 24.586 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.585 24.585 wfi_extrapolate 11 7.9 0.002 0.002 20.951 20.951 pw_gpu_ffc 1521 16.1 20.058 20.074 20.058 20.074 dbcsr_multiply_generic 2100 12.6 0.146 0.148 18.595 18.946 pw_poisson_solve 117 10.5 0.004 0.004 17.999 18.022 pw_gpu_cff 1532 15.1 17.343 17.375 17.343 17.375 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.160 14.318 qs_scf_new_mos 106 7.8 0.001 0.001 13.545 13.552 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.544 13.552 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.342 13.451 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.198 13.198 pw_derive 1053 13.8 12.669 12.673 12.669 12.673 ot_scf_mini 106 9.8 0.003 0.003 12.138 12.144 pw_copy 2223 13.1 9.560 9.605 9.560 9.605 multiply_cannon 2100 13.6 0.310 0.315 9.126 9.137 mp_waitall_1 59747 17.0 8.975 9.037 8.975 9.037 pw_integral_ab_c1d_c1d_gs 117 11.5 8.102 8.157 8.499 8.515 prepare_preconditioner 13 7.8 0.000 0.000 8.232 8.237 make_preconditioner 13 8.8 0.000 0.000 8.232 8.236 multiply_cannon_loop 2100 14.6 0.250 0.251 8.090 8.115 make_m2s 4200 13.6 0.043 0.043 7.549 7.555 mp_sendrecv_dv 947 12.9 7.066 7.468 7.066 7.468 make_images 4200 14.6 1.010 1.027 7.370 7.378 ot_mini 106 10.8 0.001 0.001 7.366 7.371 pw_poisson_set 118 11.5 0.006 0.007 7.034 7.058 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.961 7.007 build_core_ppl_forces 11 5.9 6.250 6.389 6.250 6.389 pw_axpy 1638 11.7 6.119 6.119 6.119 6.119 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.875 5.904 calculate_rho_core 11 7.9 0.439 0.441 4.981 5.012 qs_ot_get_derivative 106 11.8 0.002 0.002 4.585 4.590 build_kinetic_matrix_low 22 6.9 4.408 4.434 4.492 4.518 build_overlap_matrix_low 22 6.9 4.398 4.399 4.471 4.472 multiply_cannon_multrec 4200 15.6 1.751 1.756 4.233 4.253 hybrid_alltoall_any 4338 16.5 2.764 2.768 4.013 4.059 make_images_data 4200 15.6 0.052 0.053 3.978 4.006 make_full_single_inverse 13 9.8 0.002 0.002 3.935 3.936 transfer_rs2pw_140 234 11.9 2.785 2.820 3.801 3.839 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.546 3.688 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.884 2.972 ot_diis_step 106 11.8 0.005 0.005 2.760 2.760 transfer_pw2rs_140 234 14.5 1.701 1.708 2.674 2.678 build_core_ppl 11 7.9 2.501 2.533 2.501 2.533 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.475 2.475 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.440 2.441 dbcsr_complete_redistribute 312 11.8 0.968 0.978 2.249 2.407 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.353 2.356 apply_single 119 13.8 0.001 0.001 2.353 2.356 gev_build_subspace 22 11.5 0.010 0.010 2.282 2.282 pw_zero 702 12.6 2.235 2.244 2.235 2.244 dbcsr_mm_accdrv_process 9484 16.3 0.674 1.030 2.222 2.234 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.118 2.125 2.124 2.130 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.124 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.102 2.107 qs_init_subsys 1 2.0 0.001 0.001 1.973 1.973 qs_env_setup 1 3.0 0.000 0.000 1.966 1.967 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.966 1.967 pw_env_rebuild 1 5.0 0.000 0.000 1.965 1.966 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.948 1.952 pw_grid_setup 4 6.0 0.000 0.000 1.901 1.902 pw_grid_setup_internal 4 7.0 0.020 0.020 1.870 1.871 qs_create_task_list 11 7.9 0.000 0.000 1.743 1.827 generate_qs_task_list 11 8.9 0.881 0.886 1.743 1.827 multiply_cannon_sync_h2d 4200 15.6 1.767 1.804 1.767 1.804 qs_ot_get_p 119 10.6 0.001 0.001 1.710 1.714 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.683 1.707 mp_sum_d 3885 11.5 1.250 1.574 1.250 1.574 pw_grid_sort 4 8.0 1.138 1.141 1.538 1.541 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.467 1.468 dbcsr_special_finalize 6300 15.6 0.034 0.034 1.464 1.465 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.303 1.448 jit_kernel_multiply 13 15.1 1.031 1.373 1.031 1.373 dbcsr_merge_single_wm 4200 16.6 0.131 0.133 1.352 1.352 integrate_v_core_rspace 11 7.9 0.155 0.155 1.349 1.350 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.260 1.349 cp_fm_cholesky_invert 13 10.8 1.272 1.272 1.272 1.272 dbcsr_dot 1134 12.2 1.169 1.172 1.246 1.246 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.204 1.222 calculate_first_density_matrix 1 7.0 0.000 0.000 1.179 1.179 mp_sum_l 6329 13.5 0.766 1.128 0.766 1.128 pw_scale 585 11.9 1.125 1.126 1.125 1.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1036.912, 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=352.3190000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=277.02, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.816, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.327, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.117, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.313, 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 0.021 110.604 110.605 qs_energies 1 2.0 0.000 0.000 110.280 110.287 mp2_main 1 3.0 0.000 0.000 103.580 103.586 mp2_gpw_main 1 4.0 0.000 0.000 101.930 101.937 rpa_ri_compute_en 1 5.0 0.000 0.000 93.732 93.739 rpa_num_int 1 6.0 0.001 0.001 93.723 93.729 dbt_total 2336 9.6 0.022 0.022 74.980 74.981 compute_mat_P_omega 1 7.0 0.001 0.002 71.384 71.385 compute_mat_P_omega_contract 10 8.0 5.431 5.510 71.047 71.063 dbt_contract 787 11.0 0.050 0.050 48.794 48.795 dbt_tas_total 1149 12.2 0.144 0.145 37.516 37.516 dbt_tas_multiply 807 12.1 0.003 0.003 36.807 36.808 dbt_tas_dbm 807 14.1 0.006 0.006 28.304 28.304 dbt_copy 1107 10.7 0.069 0.069 26.579 26.902 dbm_multiply 807 16.1 26.715 26.777 26.715 26.777 compute_mat_P_omega_calc_M_occ 250 9.0 5.467 5.524 24.961 24.961 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.229 18.386 dbt_reshape 594 11.8 7.262 7.461 17.797 17.985 compute_QP_energies 1 7.0 0.000 0.000 16.268 16.268 compute_self_energy_cubic_gw 1 8.0 0.117 0.118 16.268 16.268 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.597 15.597 dbt_tas_reserve_blocks_index 3266 14.3 0.663 0.673 10.774 11.149 dbm_reserve_blocks 3634 15.3 10.421 10.782 10.421 10.782 dbt_crop 1042 12.0 6.983 7.043 9.258 9.315 dbt_reserve_blocks_index 2347 13.0 0.328 0.333 9.005 9.277 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.804 9.058 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.966 8.966 mp_waitall_2 2656 15.9 8.772 8.851 8.772 8.851 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.187 8.187 dbt_communicate_buffer 594 12.8 0.012 0.012 7.864 7.932 dbt_tas_mm_2 251 15.0 0.003 0.003 7.617 7.617 contract_cubic_gw 21 9.0 0.000 0.000 7.489 7.490 scf_env_do_scf 1 3.0 0.000 0.000 6.143 6.143 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.143 6.143 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.813 5.815 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.533 5.534 dbt_tas_copy 511 11.5 2.568 2.586 4.469 4.595 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.480 4.509 multiply_cannon 30 9.1 0.009 0.013 4.286 4.313 multiply_cannon_loop 30 10.1 0.005 0.005 4.232 4.259 mp_sync 8688 11.6 3.388 3.904 3.388 3.904 get_2c_integrals 1 6.0 0.000 0.000 3.746 3.746 multiply_cannon_multrec 60 11.1 0.253 0.265 3.675 3.681 trace_sigma_gw 21 9.0 0.602 0.656 3.564 3.564 dbcsr_mm_accdrv_process 328 12.3 0.373 0.726 3.144 3.158 qs_scf_new_mos 17 5.0 0.000 0.000 3.101 3.132 jit_kernel_multiply 17 11.4 2.765 3.131 2.765 3.131 compute_2c_integrals 1 7.0 0.000 0.000 2.981 2.981 dbt_split_copyback 70 10.6 1.212 1.225 2.757 2.786 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.523 2.533 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.513 2.514 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.470 2.497 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.483 2.483 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.231 0.239 2.330 2.477 rebuild_ks_matrix 17 6.0 0.000 0.000 2.476 2.476 dbm_copy 1614 15.1 2.434 2.461 2.434 2.461 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.421 2.427 fill_fm_L_from_L_loc_non_block 1 9.0 2.328 2.334 2.328 2.334 build_3c_integrals 5 6.0 1.465 1.498 2.102 2.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=110.604, 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=50.451, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.715, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.421, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.772, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.262, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.983, 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 0.024 0.026 231.820 231.820 qs_forces 1 2.0 0.000 0.000 231.346 231.346 rebuild_ks_matrix 7 6.6 0.000 0.000 226.818 226.818 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 226.818 226.818 hfx_ks_matrix 7 8.6 0.000 0.000 222.282 222.284 dbt_total 849 11.0 0.010 0.010 165.334 165.334 hfx_ri_update_ks 7 9.6 0.000 0.000 124.800 124.800 hfx_ri_update_ks_Pmat 7 10.6 25.358 25.476 124.794 124.794 qs_energies 1 3.0 0.000 0.000 121.120 121.120 scf_env_do_scf 1 4.0 0.000 0.000 119.167 119.167 qs_ks_update_qs_env 8 6.0 0.000 0.000 116.637 116.638 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 110.188 110.188 hfx_ri_update_forces 1 7.0 1.419 1.451 97.480 97.482 dbt_contract 207 12.4 0.058 0.058 92.358 92.358 dbt_tas_total 369 13.4 0.087 0.089 74.301 74.301 dbt_tas_multiply 216 13.5 0.001 0.001 71.184 71.184 dbt_copy 423 11.8 0.052 0.052 67.251 67.627 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 61.715 61.715 init_scf_loop 2 5.0 0.000 0.000 57.450 57.450 dbt_tas_dbm 216 15.5 0.002 0.002 55.419 55.419 hfx_ri_forces_Pmat_3c 1 8.0 3.891 3.979 53.387 53.447 dbm_multiply 216 17.5 51.838 52.041 51.838 52.041 dbt_reshape 175 13.2 23.288 23.421 50.589 50.750 precalc_derivatives 1 8.0 2.233 2.238 35.813 35.814 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 35.249 35.249 mp_waitall_2 1022 16.5 25.543 25.726 25.543 25.726 dbt_tas_mm_2 91 16.5 0.001 0.001 23.280 23.280 dbt_communicate_buffer 175 14.2 0.005 0.005 21.228 21.348 dbt_crop 372 13.7 16.109 16.278 20.680 20.839 dbt_tas_reserve_blocks_index 1323 15.4 1.794 1.805 20.319 20.581 dbm_reserve_blocks 1491 16.3 19.210 19.471 19.210 19.471 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.573 18.573 build_3c_derivatives 3 9.0 2.934 3.014 18.455 18.475 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.984 17.984 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.805 17.116 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.496 16.496 dbt_reserve_blocks_index 889 14.5 0.694 0.704 16.220 16.410 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.914 16.101 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.589 12.720 dbt_tas_copy 248 12.5 5.653 5.739 10.184 10.352 mp_sync 2901 12.8 8.707 9.287 8.707 9.287 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.103 2.126 5.890 5.913 dbt_tas_replicate 168 15.1 2.600 2.612 5.727 5.732 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.363 5.363 dbt_tas_reserve_blocks_templat 266 13.6 0.115 0.115 4.595 4.675 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.620 4.648 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=231.82, 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=86.583, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.838, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=25.543, 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=25.358, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=23.288, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=19.21, 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 0.011 0.012 102.580 102.580 qs_energies 1 2.0 0.000 0.000 102.380 102.381 mp2_main 1 3.0 0.000 0.000 95.317 95.318 mp2_gpw_main 1 4.0 0.001 0.001 94.930 94.931 mp2_ri_gpw_compute_in 1 5.0 0.558 0.562 51.261 51.301 mp2_ri_gpw_compute_en 1 5.0 0.101 0.103 43.606 43.646 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 43.157 43.200 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.821 12.822 40.956 40.957 dbcsr_multiply_generic 2666 8.0 0.164 0.165 22.619 22.657 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 21.696 21.733 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.729 0.729 16.217 16.239 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.852 15.911 local_gemm 1040 8.0 15.488 15.510 15.488 15.510 make_m2s 5332 9.0 0.056 0.056 12.756 12.807 make_images 5332 10.0 2.284 2.319 12.570 12.621 multiply_cannon 2666 9.0 0.422 0.425 9.186 9.274 hybrid_alltoall_any 6683 11.6 8.438 8.463 8.711 8.734 make_images_data 5332 11.0 0.069 0.071 8.621 8.645 multiply_cannon_loop 2666 10.0 0.201 0.207 8.033 8.120 integrate_v_rspace 1338 8.0 1.042 1.052 7.834 7.838 fft_wrap_pw1pw2 26668 10.4 0.141 0.145 7.545 7.604 get_2c_integrals 1 6.0 0.004 0.005 7.544 7.544 collocate_function 1328 8.0 4.968 4.994 6.963 7.025 compute_2c_integrals 1 7.0 0.006 0.008 6.973 6.974 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.794 6.798 mp2_eri_2c_integrate_gpw 1 9.0 2.087 2.095 6.781 6.785 scf_env_do_scf 1 3.0 0.000 0.000 6.155 6.156 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.155 6.156 mp2_ri_gpw_compute_en_comm 221 7.0 1.075 1.076 5.786 5.811 grid_integrate_task_list 1338 9.0 5.471 5.481 5.471 5.481 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.525 3.541 5.374 5.392 mp2_ri_gpw_compute_en_ener 1040 7.0 4.964 5.010 4.964 5.010 qs_scf_new_mos 10 5.0 0.000 0.000 4.439 4.444 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.305 4.369 multiply_cannon_multrec 2676 11.0 2.004 2.110 4.154 4.242 pw_gpu_r3dc1d_3d 13282 12.2 3.685 3.777 3.685 3.777 mp_sendrecv_dm3 442 8.0 3.665 3.692 3.665 3.692 eigensolver 11 5.8 0.002 0.002 3.111 3.114 potential_pw2rs 2666 10.0 0.101 0.101 2.660 2.686 pw_gpu_c1dr3d_3d 13280 12.7 2.614 2.643 2.614 2.643 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.467 2.468 cp_fm_diag_elpa_base 11 7.8 2.382 2.400 2.466 2.467 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.297 2.300 copy_dbcsr_to_fm 1351 8.0 0.035 0.036 2.279 2.289 collocate_single_gaussian 1328 10.0 0.098 0.098 2.237 2.242 replicate_iaK_2intgroup 1 6.0 2.095 2.097 2.235 2.236 fill_local_i_aL 884 7.5 2.214 2.216 2.214 2.216 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.129 2.140 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.58, 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=55.394, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.488, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.821, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.438, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.471, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.968, 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 0.078 0.078 205.570 205.570 qs_energies 1 2.0 0.000 0.000 204.377 204.378 scf_env_do_scf 1 3.0 0.000 0.000 191.041 191.041 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 191.041 191.041 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.539 104.626 rebuild_ks_matrix 15 6.0 0.000 0.000 104.330 104.417 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.330 104.417 qs_vxc_create 15 8.0 0.053 0.106 61.481 61.500 qs_scf_new_mos 15 5.0 0.000 0.000 55.066 55.163 fft_wrap_pw1pw2 1086 10.0 0.029 0.029 53.552 53.605 calculate_dispersion_nonloc 15 9.0 11.177 11.210 52.868 52.904 eigensolver 15 6.0 0.002 0.002 44.942 45.035 sum_up_and_integrate 15 8.0 0.001 0.001 41.294 41.364 integrate_v_rspace 15 9.0 0.047 0.048 41.269 41.339 grid_integrate_task_list 15 10.0 34.087 34.174 34.087 34.174 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.922 28.923 calculate_rho_elec 16 6.0 0.183 0.183 28.922 28.923 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.093 28.178 pw_gpu_c1dr3d_3d_ps 585 12.1 5.756 5.804 28.033 28.088 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.466 27.472 cp_fm_diag_elpa_base 15 8.0 25.613 26.207 27.460 27.460 pw_gpu_r3dc1d_3d_ps 501 11.9 5.271 5.406 25.484 25.592 grid_collocate_task_list 16 7.0 17.385 17.418 17.385 17.418 cp_fm_cholesky_restore 45 7.0 15.531 16.262 15.531 16.262 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.313 13.316 density_rs2pw 16 7.0 0.002 0.002 11.337 11.380 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.983 9.983 vdW_energy 15 10.0 9.526 9.550 9.526 9.550 mp_alltoall_z22v 1086 14.0 9.542 9.545 9.542 9.545 pw_gpu_ffc 585 13.1 9.052 9.072 9.052 9.072 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.651 8.726 xc_vxc_pw_create 15 9.0 0.182 0.184 8.560 8.562 pw_gpu_cff 501 12.9 8.381 8.382 8.381 8.382 potential_pw2rs 15 10.0 0.007 0.007 7.134 7.150 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.873 6.952 pw_gpu_sf 585 13.1 6.933 6.936 6.933 6.936 pw_gpu_fg 501 12.9 6.512 6.522 6.512 6.522 x_to_yz 585 13.1 1.087 1.088 6.257 6.267 dbcsr_complete_redistribute 46 8.3 1.801 1.898 5.846 5.984 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.469 5.470 yz_to_x 501 12.9 0.893 0.895 5.264 5.281 xc_pw_derive 90 11.0 0.001 0.001 5.060 5.084 xc_rho_set_and_dset_create 15 10.0 0.133 0.133 4.996 5.028 cp_fm_uplo_to_full 30 8.0 3.789 5.015 3.789 5.015 build_core_ppnl 1 5.0 4.789 4.806 4.789 4.806 gspace_mixing 14 5.0 0.132 0.133 4.124 4.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=205.57, 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=101.77699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.087, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.613, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.385, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.531, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.177, 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 2.143 2.259 160.787 160.787 qs_energies 1 2.0 0.000 0.000 158.452 158.452 ls_scf 1 3.0 0.000 0.000 151.226 151.227 ls_scf_main 1 4.0 0.000 0.001 139.829 139.829 density_matrix_trs4 5 5.0 0.003 0.003 111.568 111.599 dbcsr_multiply_generic 95 6.2 0.161 0.162 96.397 96.436 multiply_cannon 95 7.2 1.933 2.165 68.033 68.170 multiply_cannon_loop 95 8.2 0.171 0.172 56.811 57.035 multiply_cannon_multrec 190 9.2 43.334 43.355 48.519 48.534 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.386 26.410 make_m2s 190 7.2 0.014 0.014 23.771 23.858 make_images 190 8.2 5.249 5.322 23.225 23.310 matrix_ls_to_qs 5 6.0 0.000 0.000 17.541 17.691 dbcsr_complete_redistribute 11 7.5 10.531 10.653 14.955 15.120 matrix_decluster 5 7.0 0.000 0.000 13.632 13.783 arnoldi_extremal 6 6.2 0.000 0.000 11.480 11.481 arnoldi_normal_ev 6 7.2 0.005 0.005 11.480 11.481 build_subspace 12 8.2 0.032 0.033 11.253 11.253 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.700 10.827 dbcsr_matrix_vector_mult 310 9.0 0.073 0.074 10.179 10.344 rebuild_ks_matrix 6 7.2 0.000 0.000 10.214 10.216 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.214 10.216 build_dftb_coulomb 6 9.2 0.803 0.805 9.914 9.917 dbcsr_matrix_vector_mult_local 310 10.0 9.687 9.853 9.690 9.857 make_images_data 190 9.2 0.006 0.006 9.780 9.830 ls_scf_init_scf 1 4.0 0.000 0.000 9.689 9.689 hybrid_alltoall_any 201 10.0 6.511 6.597 9.397 9.440 tb_ewald_overlap 6 10.2 8.705 8.882 8.705 8.882 calculate_norms 380 9.2 7.715 7.974 7.715 7.974 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.796 7.800 dbcsr_finalize 277 7.6 0.088 0.090 7.603 7.653 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.167 7.167 dbcsr_merge_all 247 8.6 1.459 1.522 7.008 7.080 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.072 7.072 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.526 6.624 build_neighbor_lists_sab_tbe 1 5.0 6.343 6.441 6.343 6.441 setup_rec_index_2d 190 8.2 5.004 5.025 5.004 5.025 dbcsr_copy 443 8.0 0.957 0.963 4.877 4.883 dbcsr_special_finalize 285 9.2 0.005 0.005 4.722 4.731 dbcsr_sort_indices 643 10.1 4.463 4.467 4.463 4.467 dbcsr_add_d 130 6.0 0.001 0.001 4.384 4.447 dbcsr_add_anytype 130 7.0 1.873 1.879 4.383 4.446 dbcsr_dot 66 6.3 3.813 3.826 4.220 4.369 dbcsr_data_new 3509 9.3 4.105 4.303 4.105 4.303 dbcsr_mm_accdrv_process 8119 10.0 0.417 0.472 4.140 4.149 dbcsr_copy_into_existing 5 8.0 3.908 3.908 3.908 3.908 dbcsr_mm_accdrv_process_sort 8119 11.0 3.665 3.677 3.665 3.677 tree_to_linear_d 11 10.5 3.577 3.590 3.577 3.590 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.314 3.531 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.314 3.530 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.284 3.499 dbcsr_mm_accdrv_init 95 11.2 0.376 0.390 3.283 3.499 mp_waitall_1 2666 10.6 3.231 3.287 3.231 3.287 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=160.787, 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=80.815, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.334, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.531, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.687, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.705, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.715, 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 0.006 48.925 48.925 lib_test 1 2.0 0.000 0.000 48.917 48.919 dbcsr_run_tests 3 3.0 0.000 0.000 48.916 48.918 test_multiplies_multiproc 3 4.0 0.001 0.001 37.776 37.835 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.135 29.145 multiply_cannon 9 6.0 0.305 0.590 19.017 19.582 multiply_cannon_loop 9 7.0 0.003 0.003 17.495 17.831 multiply_cannon_multrec 18 8.0 9.438 9.806 16.260 16.566 dbcsr_make_random_matrix 9 4.0 7.705 7.742 11.003 11.066 dbcsr_finalize 27 5.7 0.001 0.001 7.454 7.468 dbcsr_merge_all 18 6.5 3.671 3.680 7.335 7.346 dbcsr_mm_accdrv_process 8199 9.0 1.176 1.279 6.607 6.666 dbcsr_redistribute 9 5.0 3.595 3.619 6.039 6.062 make_m2s 18 6.0 0.001 0.001 5.127 5.127 make_images 18 7.0 0.356 0.359 5.090 5.090 dbcsr_mm_accdrv_process_sort 8199 10.0 4.558 4.582 4.558 4.582 make_images_data 18 8.0 0.001 0.001 3.022 3.036 hybrid_alltoall_any 18 9.0 2.486 2.487 2.976 2.988 mp_alltoall_d11v 27 6.0 2.162 2.185 2.162 2.185 tree_to_linear_d 9 7.0 1.885 1.894 1.885 1.894 dbcsr_data_copy_aa2 18 7.5 1.641 1.651 1.641 1.651 dbcsr_data_release 507 7.7 1.396 1.402 1.396 1.402 mp_sum_l 61 4.9 0.588 1.146 0.588 1.146 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.587 1.145 dbcsr_data_new 354 7.4 0.972 1.081 0.972 1.081 jit_kernel_multiply 6 10.0 0.873 1.059 0.873 1.059 dbcsr_checksum 6 5.0 0.984 0.988 0.995 0.995 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.925, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.958, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.438, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.705, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.558, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.671, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.595, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.045 204.548 204.549 qs_mol_dyn_low 1 2.0 0.004 0.005 202.972 203.006 qs_forces 6 3.8 0.001 0.001 129.755 129.755 qs_energies 6 4.8 0.001 0.001 122.450 122.450 scf_env_do_scf 6 5.8 0.000 0.001 115.687 115.687 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.546 108.546 velocity_verlet 5 3.0 0.003 0.003 95.866 95.916 rebuild_ks_matrix 119 8.1 0.001 0.001 89.598 89.599 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 89.597 89.599 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.565 84.567 fft_wrap_pw1pw2 2059 12.4 0.046 0.047 70.393 70.416 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 67.562 67.626 qs_vxc_create 119 10.1 0.002 0.002 56.654 56.656 xc_vxc_pw_create 119 11.1 1.533 1.542 56.652 56.654 xc_pw_derive 714 13.1 0.010 0.010 39.680 39.767 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.678 10.764 38.066 38.198 qmmm_el_coupling 6 3.8 0.000 0.000 37.707 37.721 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 37.701 37.716 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 36.255 36.391 qmmm_forces 6 3.8 0.001 0.001 32.791 32.791 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 31.951 32.407 pw_gpu_r3dc1d_3d_ps 964 14.0 9.598 9.645 32.268 32.379 qmmm_elec_gaussian_low_G 6 6.8 31.397 31.579 31.397 31.579 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.596 31.054 xc_rho_set_and_dset_create 119 12.1 2.459 2.470 28.459 28.482 xc_pw_divergence 119 12.1 0.006 0.006 26.242 26.262 qmmm_forces_gaussian_low_G 6 6.8 25.648 26.108 25.648 26.108 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.708 23.942 calculate_rho_elec 119 8.3 1.103 1.104 23.707 23.941 mp_alltoall_z22v 2059 16.4 17.936 17.940 17.936 17.940 density_rs2pw 119 9.3 0.008 0.008 17.440 17.638 sum_up_and_integrate 119 10.1 0.005 0.005 16.294 16.296 integrate_v_rspace 119 11.1 0.021 0.022 16.096 16.098 x_to_yz 1095 15.8 2.466 2.471 12.261 12.294 dbcsr_multiply_generic 2598 12.3 0.100 0.102 11.195 11.390 potential_pw2rs 119 12.1 0.034 0.034 10.382 10.382 yz_to_x 964 15.0 1.865 1.872 10.006 10.023 multiply_cannon 2598 13.3 0.229 0.233 9.553 9.853 qs_ks_ddapc 119 10.1 0.003 0.003 9.352 9.365 multiply_cannon_loop 2598 14.3 0.255 0.255 9.054 9.355 pw_gpu_sf 1095 15.8 8.702 8.738 8.702 8.738 pw_gpu_fg 964 15.0 7.609 7.791 7.609 7.791 init_scf_loop 6 6.8 0.000 0.000 7.137 7.137 qs_scf_new_mos 113 7.2 0.001 0.001 6.992 6.993 qs_scf_loop_do_ot 113 8.2 0.001 0.001 6.991 6.992 ot_scf_mini 113 9.2 0.002 0.002 6.703 6.704 multiply_cannon_multrec 5196 15.3 3.190 3.197 6.695 6.696 pw_gpu_ffc 1095 15.8 6.407 6.456 6.407 6.456 grid_integrate_task_list 119 12.1 5.692 5.694 5.692 5.694 xc_functional_eval 238 13.1 0.003 0.003 5.251 5.252 grid_collocate_task_list 119 9.3 5.134 5.169 5.134 5.169 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.065 5.065 pw_gpu_cff 964 15.0 4.987 5.029 4.987 5.029 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.948 4.949 qmmm_forces_with_gaussian_LG 6 7.8 4.947 4.949 4.947 4.949 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.858 4.904 qmmm_elec_with_gaussian_LG 6 7.8 4.858 4.904 4.858 4.904 pw_poisson_solve 125 9.9 0.003 0.004 4.889 4.896 ot_mini 113 10.2 0.001 0.001 4.681 4.682 init_scf_run 6 5.8 0.000 0.000 4.608 4.608 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.608 4.608 pw_derive 1089 13.4 4.272 4.314 4.272 4.314 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=204.548, 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=109.291, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=31.397, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.648, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.936, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.678, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.598, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container a14c52805a88 ---> 9f946fda2bfc Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 5e0b63d4aca5 ---> Removed intermediate container 5e0b63d4aca5 ---> ea6a5ec67da3 Step 47/47 : ENTRYPOINT [] ---> Running in bad51a1f71dc ---> Removed intermediate container bad51a1f71dc ---> 9c469bb0dad6 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9c469bb0dad6 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: 2026-08-21 08:05:35+00:00