StartDate: 2026-07-29 06:12:00+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 9cbee8b47c1da0f8cb9f698eee35879e16dacdd6 CommitTime: 2026-07-28 17:10:00 +0200 CommitAuthor: Max Graml CommitSubject: Initial commit of linearized real time propagation of the Bethe Salpeter equation (linRTBSE) and open-shell for the existing BSE module (#5627) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9cbee8b47c1da0f8cb9f698eee35879e16dacdd6 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 424MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> 6b56a06f1bc5 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 20dfaf6c1bed Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in c5227bbda95d 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 c5227bbda95d ---> ee501ce752c3 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> eec9d17f7f60 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in ad533117736a ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container ad533117736a ---> 7a67318e22ba Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 94e099233b04 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in e4876b24ba48 ==================== 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 598.00 seconds. ---> Removed intermediate container e4876b24ba48 ---> eed02a91574a Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> c7a2a2197c90 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 926c9e0ce260 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 310.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 926c9e0ce260 ---> d5b59a515363 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 64e5da9bc5c0 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 0d1f8fd041d7 ==================== 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 173.00 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 3.00 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 553.00 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 139.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 0d1f8fd041d7 ---> 3dec1a8d0c37 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 9811ae306b3a Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 370d7d3f5cc4 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 22.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 8.00 seconds. Step libxstream took 1.00 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 127.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 39.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 69.00 seconds. ---> Removed intermediate container 370d7d3f5cc4 ---> 783db0ae1d88 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> f9a9eedb00de Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 03bda6cdc78e ==================== 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 337.00 seconds. ---> Removed intermediate container 03bda6cdc78e ---> 7601206f1ebf Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> b75f66782d36 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 52bef936677c ==================== 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 80.00 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 52bef936677c ---> 758193f06dd7 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> a8b292d91e7c Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 3a3e8433fc79 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 139.00 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 16.00 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 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 9.00 seconds. ---> Removed intermediate container 3a3e8433fc79 ---> b49023d41fa1 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> e171f57d43b8 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in cffa69693df6 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 46.00 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 24.00 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 26.00 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 473.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container cffa69693df6 ---> 66f9fd769850 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> f7b8a5c72e64 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 8f31b1236b28 ==================== 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 139.00 seconds. ---> Removed intermediate container 8f31b1236b28 ---> 6785579a2947 Step 33/46 : WORKDIR /opt/cp2k ---> Running in d59e591b2fcd ---> Removed intermediate container d59e591b2fcd ---> b6a2c004230c Step 34/46 : COPY ./src ./src ---> 15fff8013419 Step 35/46 : COPY ./data ./data ---> da45eeb7c720 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 0aeacb581508 Step 37/46 : COPY ./cmake ./cmake ---> bc9dfe338d91 Step 38/46 : COPY ./CMakeLists.txt . ---> 39c14af39a64 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 170d68ec0c93 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1e9b10fa36e2 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/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 "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/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-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/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) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.7s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1e9b10fa36e2 ---> 6067bccba284 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 004f6e67ce3e Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 9149d0e6fa8d Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 7ae1ac077f72 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0e5aab1b480b ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.033 106.847 106.847 qs_mol_dyn_low 1 2.0 0.005 0.005 106.371 106.374 qs_forces 11 3.9 0.002 0.002 106.315 106.315 qs_energies 11 4.9 0.001 0.001 94.174 94.176 scf_env_do_scf 11 5.9 0.001 0.001 77.505 77.505 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.970 65.970 velocity_verlet 10 3.0 0.002 0.002 65.806 65.826 rebuild_ks_matrix 119 8.3 0.001 0.001 28.212 28.213 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 28.211 28.212 dbcsr_multiply_generic 2286 12.5 0.165 0.165 27.145 27.176 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.215 26.217 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.682 22.704 calculate_rho_elec 119 8.7 0.943 0.952 22.681 22.703 qs_scf_new_mos 108 7.5 0.001 0.001 22.252 22.257 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.251 22.256 ot_scf_mini 108 9.5 0.003 0.003 20.192 20.193 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.602 17.621 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.115 15.118 sum_up_and_integrate 119 10.3 0.003 0.003 14.747 14.792 integrate_v_rspace 119 11.3 0.365 0.367 14.643 14.688 multiply_cannon 2286 13.5 0.369 0.377 13.755 13.765 multiply_cannon_loop 2286 14.5 0.297 0.300 12.536 12.558 ot_mini 108 10.5 0.001 0.001 11.774 11.776 make_m2s 4572 13.5 0.050 0.050 11.607 11.630 density_rs2pw 119 9.7 0.009 0.009 11.453 11.571 init_scf_loop 11 6.9 0.000 0.000 11.448 11.449 make_images 4572 14.5 1.223 1.232 11.411 11.434 grid_collocate_task_list 119 9.7 10.242 10.322 10.242 10.322 pw_gpu_r3dc1d_3d_ps 606 13.1 2.427 2.449 9.043 9.053 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.767 8.934 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.628 8.628 pw_gpu_c1dr3d_3d_ps 595 14.2 2.300 2.315 8.527 8.557 prepare_preconditioner 11 7.9 0.000 0.000 7.960 7.966 make_preconditioner 11 8.9 0.000 0.000 7.960 7.966 grid_integrate_task_list 119 12.3 7.498 7.544 7.498 7.544 init_scf_run 11 5.9 0.000 0.000 7.337 7.337 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.336 7.336 qs_ot_get_derivative 108 11.5 0.002 0.002 7.261 7.261 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.677 6.948 hybrid_alltoall_any 4725 16.4 4.979 5.001 6.849 6.854 multiply_cannon_multrec 4572 15.5 2.079 2.101 6.814 6.823 potential_pw2rs 119 12.3 0.038 0.039 6.779 6.781 make_images_data 4572 15.5 0.064 0.065 6.742 6.743 mp_alltoall_z22v 1201 15.6 4.615 4.668 4.615 4.668 build_core_ppl_forces 11 5.9 4.494 4.628 4.494 4.628 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.397 4.494 ot_diis_step 108 11.5 0.006 0.006 4.488 4.488 dbcsr_mm_accdrv_process 9594 16.2 0.525 0.688 4.326 4.342 wfi_extrapolate 11 7.9 0.001 0.001 4.183 4.183 mp_waitall_1 64495 16.9 3.952 3.969 3.952 3.969 dbcsr_complete_redistribute 329 12.2 1.370 1.380 3.613 3.879 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.863 3.865 apply_single 119 13.6 0.001 0.001 3.863 3.864 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.747 3.852 calculate_dm_sparse 119 9.5 0.001 0.001 3.654 3.659 qs_ot_get_p 119 10.4 0.002 0.002 3.652 3.653 jit_kernel_multiply 13 15.9 3.129 3.276 3.129 3.276 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.198 3.198 multiply_cannon_sync_h2d 4572 15.5 3.097 3.137 3.097 3.137 transfer_rs2pw 487 10.6 0.009 0.009 2.868 3.071 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.936 2.939 yz_to_x 606 14.1 0.467 0.475 2.817 2.853 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.756 2.760 x_to_yz 595 15.2 0.486 0.488 2.751 2.758 qs_create_task_list 11 7.9 0.000 0.000 2.755 2.758 generate_qs_task_list 11 8.9 1.295 1.304 2.755 2.758 pw_poisson_solve 119 10.3 0.003 0.003 2.735 2.742 calculate_first_density_matrix 1 7.0 0.000 0.000 2.677 2.678 transfer_rs2pw_140 130 11.5 1.640 1.645 2.401 2.609 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.549 2.550 cp_fm_cholesky_invert 11 10.9 2.532 2.532 2.532 2.532 qs_ot_p2m_diag 50 11.0 0.095 0.096 2.386 2.387 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.380 2.380 build_core_ppl 11 7.9 2.284 2.368 2.284 2.368 pw_gpu_fg 606 14.1 2.324 2.344 2.324 2.344 dbcsr_special_finalize 6858 15.5 0.045 0.045 2.168 2.180 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.888 2.162 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.140 2.145 build_kinetic_matrix_low 22 6.9 2.031 2.038 2.136 2.143 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.847, 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=75.01899999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.242, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.498, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.979, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.615, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.494, 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 0.029 0.030 98.435 98.435 qs_mol_dyn_low 1 2.0 0.005 0.005 97.944 97.947 qs_forces 11 3.9 0.002 0.002 97.892 97.892 qs_energies 11 4.9 0.001 0.001 85.733 85.733 scf_env_do_scf 11 5.9 0.001 0.001 68.352 68.353 velocity_verlet 10 3.0 0.002 0.002 62.400 62.418 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 56.509 56.509 rebuild_ks_matrix 107 8.3 0.001 0.001 25.801 25.806 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 25.800 25.805 dbcsr_multiply_generic 1966 12.4 0.143 0.144 24.506 24.520 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.650 23.655 qs_scf_new_mos 96 7.5 0.001 0.001 19.640 19.647 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.640 19.647 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.203 18.215 calculate_rho_elec 107 8.7 0.847 0.848 18.203 18.215 ot_scf_mini 96 9.5 0.003 0.003 17.796 17.800 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.812 15.838 sum_up_and_integrate 107 10.3 0.003 0.003 13.786 13.803 integrate_v_rspace 107 11.3 0.332 0.332 13.693 13.712 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.553 13.559 multiply_cannon 1966 13.4 0.317 0.320 12.478 12.497 init_scf_loop 11 6.9 0.000 0.000 11.755 11.755 multiply_cannon_loop 1966 14.4 0.251 0.254 11.441 11.468 make_m2s 3932 13.4 0.043 0.043 10.447 10.460 ot_mini 96 10.5 0.001 0.001 10.407 10.410 density_rs2pw 107 9.7 0.008 0.008 10.295 10.407 make_images 3932 14.4 1.109 1.128 10.274 10.287 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.565 9.565 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.767 8.932 prepare_preconditioner 11 7.9 0.000 0.000 8.288 8.296 make_preconditioner 11 8.9 0.000 0.000 8.288 8.296 pw_gpu_r3dc1d_3d_ps 546 13.1 2.192 2.207 8.159 8.168 pw_gpu_c1dr3d_3d_ps 535 14.2 2.062 2.072 7.626 7.660 grid_integrate_task_list 107 12.3 7.271 7.289 7.271 7.289 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.000 7.268 grid_collocate_task_list 107 9.7 7.030 7.118 7.030 7.118 init_scf_run 11 5.9 0.000 0.000 7.109 7.109 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.108 7.108 qs_ot_get_derivative 96 11.5 0.002 0.002 6.454 6.455 multiply_cannon_multrec 3932 15.4 1.876 1.879 6.420 6.428 hybrid_alltoall_any 4079 16.3 4.494 4.504 6.216 6.237 potential_pw2rs 107 12.3 0.034 0.035 6.090 6.091 make_images_data 3932 15.4 0.054 0.055 6.062 6.073 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.756 4.924 build_core_ppl_forces 11 5.9 4.498 4.649 4.498 4.649 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.331 4.377 dbcsr_mm_accdrv_process 8450 16.1 0.481 0.642 4.190 4.197 mp_alltoall_z22v 1081 15.6 4.120 4.165 4.120 4.165 dbcsr_complete_redistribute 317 12.2 1.384 1.384 3.812 4.093 wfi_extrapolate 11 7.9 0.001 0.001 3.972 3.972 qs_create_task_list 11 7.9 0.000 0.000 3.835 3.959 generate_qs_task_list 11 8.9 1.621 1.639 3.835 3.959 ot_diis_step 96 11.5 0.006 0.006 3.932 3.932 mp_waitall_1 55487 16.8 3.475 3.536 3.475 3.536 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.463 3.467 apply_single 107 13.6 0.001 0.001 3.463 3.466 calculate_dm_sparse 107 9.5 0.001 0.001 3.407 3.410 jit_kernel_multiply 13 15.9 3.105 3.276 3.105 3.276 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.222 3.223 qs_ot_get_p 107 10.4 0.001 0.001 3.151 3.159 copy_dbcsr_to_fm 147 11.2 0.004 0.004 3.003 3.032 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.944 2.945 multiply_cannon_sync_h2d 3932 15.4 2.735 2.759 2.735 2.759 transfer_rs2pw 439 10.6 0.008 0.008 2.542 2.688 calculate_first_density_matrix 1 7.0 0.000 0.000 2.664 2.665 cp_fm_cholesky_invert 11 10.9 2.557 2.557 2.557 2.557 yz_to_x 546 14.1 0.416 0.421 2.519 2.550 x_to_yz 535 15.2 0.436 0.438 2.452 2.460 pw_poisson_solve 107 10.3 0.003 0.003 2.452 2.457 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.385 2.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.388 2.389 transfer_rs2pw_140 118 11.5 1.488 1.498 2.122 2.276 build_core_ppl 11 7.9 2.236 2.272 2.236 2.272 qs_ot_get_derivative_taylor 53 13.0 0.002 0.003 2.185 2.186 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.892 2.164 build_kinetic_matrix_low 22 6.9 2.016 2.024 2.125 2.134 pw_gpu_fg 546 14.1 2.094 2.107 2.094 2.107 build_overlap_matrix_low 22 6.9 1.971 1.973 2.073 2.075 qs_ot_p2m_diag 44 11.0 0.082 0.083 2.056 2.058 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.435, 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=71.022, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.271, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.03, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.498, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.494, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.12, 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 0.050 0.053 253.471 253.472 qs_mol_dyn_low 1 2.0 0.005 0.005 252.637 252.640 qs_forces 11 3.9 0.002 0.002 252.581 252.581 qs_energies 11 4.9 0.001 0.001 218.528 218.529 velocity_verlet 10 3.0 0.002 0.002 199.183 199.203 scf_env_do_scf 11 5.9 0.001 0.002 195.995 195.995 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 170.697 170.697 rebuild_ks_matrix 117 8.5 0.001 0.001 129.271 129.276 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 129.270 129.276 qs_ks_update_qs_env 120 7.8 0.001 0.001 115.086 115.092 fft_wrap_pw1pw2 2000 12.9 0.049 0.049 72.251 72.311 qs_vxc_create 117 10.5 0.004 0.004 69.264 69.312 xc_vxc_pw_create 117 11.5 1.590 1.620 69.260 69.308 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.406 68.413 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.810 62.820 calculate_rho_elec 117 8.9 1.352 1.354 62.809 62.819 sum_up_and_integrate 117 10.5 0.003 0.003 45.363 45.399 integrate_v_rspace 117 11.5 0.228 0.228 45.169 45.204 grid_collocate_task_list 117 9.9 42.134 42.263 42.134 42.263 xc_rho_set_and_dset_create 117 12.5 0.940 0.945 40.841 40.940 xc_pw_derive 702 13.5 0.010 0.010 39.858 39.869 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.806 10.821 38.570 38.586 pw_gpu_r3dc1d_3d_ps 947 14.5 9.821 9.973 33.619 33.663 grid_integrate_task_list 117 12.5 33.479 33.533 33.479 33.533 xc_pw_divergence 117 12.5 0.006 0.006 26.357 26.403 init_scf_loop 14 6.8 0.001 0.001 25.230 25.231 mp_alltoall_z22v 2000 16.9 20.463 20.716 20.463 20.716 density_rs2pw 117 9.9 0.010 0.010 19.279 19.416 dbcsr_multiply_generic 2035 12.5 0.155 0.156 19.280 19.324 xc_functional_eval 117 13.5 0.002 0.002 19.137 19.191 pbe_lda_eval 117 14.5 19.135 19.189 19.135 19.189 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.796 18.990 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.043 15.044 qs_scf_new_mos 106 7.8 0.001 0.001 14.307 14.312 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.306 14.311 x_to_yz 1053 16.2 2.400 2.411 13.224 13.229 ot_scf_mini 106 9.8 0.003 0.003 12.827 12.831 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.677 12.677 yz_to_x 947 15.5 1.769 1.770 11.407 11.643 potential_pw2rs 117 12.5 0.060 0.061 11.462 11.481 build_core_ppl_forces 11 5.9 9.575 9.741 9.575 9.741 multiply_cannon 2035 13.5 0.327 0.329 9.689 9.715 init_scf_run 11 5.9 0.000 0.000 9.335 9.335 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.334 9.334 prepare_preconditioner 14 7.8 0.000 0.000 9.170 9.173 make_preconditioner 14 8.8 0.000 0.000 9.170 9.173 multiply_cannon_loop 2035 14.5 0.266 0.268 8.557 8.582 pw_gpu_sf 1053 16.2 8.465 8.477 8.465 8.477 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 8.173 8.174 make_m2s 4070 13.5 0.048 0.048 8.023 8.026 ot_mini 106 10.8 0.001 0.001 7.833 7.837 make_images 4070 14.5 1.078 1.088 7.827 7.829 pw_gpu_fg 947 15.5 7.670 7.709 7.670 7.709 wfi_extrapolate 11 7.9 0.002 0.002 7.228 7.228 pw_gpu_ffc 1053 16.2 6.056 6.065 6.056 6.065 build_kinetic_matrix_low 22 6.9 5.897 5.905 5.993 6.001 build_overlap_matrix_low 22 6.9 5.771 5.771 5.860 5.860 qs_ot_get_derivative 106 11.8 0.002 0.002 4.875 4.879 pw_poisson_solve 117 10.5 0.003 0.003 4.752 4.752 transfer_rs2pw 479 10.8 0.010 0.010 4.612 4.748 pw_gpu_cff 947 15.5 4.654 4.655 4.654 4.655 make_full_single_inverse 14 9.8 0.002 0.002 4.625 4.625 multiply_cannon_multrec 4070 15.5 1.815 1.838 4.558 4.592 make_images_data 4070 15.5 0.058 0.058 4.181 4.189 hybrid_alltoall_any 4213 16.4 2.885 2.892 4.161 4.168 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.070 4.086 transfer_rs2pw_200 128 11.7 2.728 2.739 3.837 3.968 pw_derive 1053 13.8 3.922 3.927 3.922 3.927 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.706 3.870 build_core_ppl 11 7.9 3.717 3.730 3.717 3.730 mp_waitall_1 57459 16.9 3.643 3.698 3.643 3.698 transfer_pw2rs 479 13.4 0.007 0.007 3.199 3.201 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.942 2.945 ot_diis_step 106 11.8 0.005 0.005 2.937 2.937 dbcsr_sym_matrix_vector_mult 1269 12.5 0.041 0.041 2.905 2.905 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.784 2.825 gev_build_subspace 23 11.5 0.012 0.012 2.719 2.719 qs_create_task_list 11 7.9 0.000 0.000 2.670 2.686 generate_qs_task_list 11 8.9 1.521 1.530 2.670 2.686 pw_copy 1755 13.0 2.594 2.595 2.594 2.595 transfer_pw2rs_200 128 14.1 1.613 1.623 2.555 2.557 dbcsr_complete_redistribute 323 11.8 0.984 1.006 2.333 2.523 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.495 2.515 2.501 2.522 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.511 2.512 apply_single 120 13.8 0.001 0.001 2.511 2.512 dbcsr_mm_accdrv_process 9388 16.2 0.786 0.894 2.452 2.458 calculate_dm_sparse 117 9.7 0.001 0.001 2.242 2.245 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.130 2.134 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.080 2.083 pw_poisson_set 118 11.5 0.005 0.005 2.057 2.057 pw_integral_ab_c1d_c1d_gs 117 11.5 1.926 1.928 1.966 1.968 multiply_cannon_sync_h2d 4070 15.5 1.788 1.878 1.788 1.878 qs_ot_get_p 120 10.5 0.001 0.001 1.782 1.796 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.448 1.613 dbcsr_special_finalize 6105 15.5 0.037 0.038 1.587 1.590 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.524 1.565 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.558 1.559 pw_axpy 1170 12.0 1.537 1.540 1.537 1.540 mp_sendrecv_dv 479 12.8 1.362 1.491 1.362 1.491 cp_fm_cholesky_invert 14 10.8 1.468 1.468 1.468 1.468 dbcsr_merge_single_wm 4070 16.5 0.145 0.147 1.465 1.467 dbcsr_dot 1125 12.2 1.270 1.275 1.358 1.361 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.321 1.348 calculate_rho_core 11 7.9 0.179 0.180 1.347 1.348 calculate_first_density_matrix 1 7.0 0.000 0.000 1.269 1.269 jit_kernel_multiply 12 15.0 1.105 1.214 1.105 1.214 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.998 1.029 dbcsr_sort_data 4070 17.5 1.022 1.025 1.022 1.025 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.018 1.018 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.839 1.000 dbcsr_finalize 4628 13.9 0.066 0.066 0.956 0.984 build_core_ppnl_forces 11 5.9 0.868 0.876 0.868 0.876 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.865 0.868 dbcsr_merge_all 4098 15.1 0.191 0.192 0.839 0.865 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.856 0.858 calculate_ptrace_kp 234 9.5 0.001 0.001 0.855 0.857 dbcsr_copy 7812 13.3 0.205 0.207 0.848 0.852 mp_alltoall_d11v 1899 13.8 0.833 0.843 0.833 0.843 qs_ot_p2m_diag 19 11.0 0.040 0.041 0.839 0.840 mp_sum_d 3821 11.6 0.599 0.808 0.599 0.808 grid_create_task_list 11 9.9 0.783 0.798 0.783 0.798 cp_fm_cholesky_decompose 28 10.5 0.741 0.773 0.741 0.773 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.736 0.752 qs_init_subsys 1 2.0 0.001 0.001 0.738 0.738 qs_env_setup 1 3.0 0.000 0.000 0.729 0.730 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.728 0.730 pw_env_rebuild 1 5.0 0.000 0.000 0.728 0.730 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.706 0.706 pw_grid_setup 4 6.0 0.000 0.000 0.700 0.702 cp_fm_uplo_to_full 47 13.4 0.532 0.701 0.532 0.701 make_images_pack 4070 15.5 0.673 0.675 0.688 0.690 pw_grid_setup_internal 4 7.0 0.009 0.009 0.688 0.690 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.669 0.670 cp_fm_diag_elpa_base 19 14.0 0.659 0.661 0.669 0.669 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.611 0.612 transfer_rs2pw_70 117 11.9 0.403 0.406 0.600 0.604 make_basis_sm 14 9.3 0.001 0.001 0.595 0.595 dbcsr_copy_into_existing 22 7.9 0.582 0.584 0.583 0.585 acc_transpose_blocks 4070 15.5 0.026 0.027 0.567 0.571 dbcsr_mm_accdrv_process_sort 9388 17.2 0.561 0.565 0.561 0.565 pw_grid_sort 4 8.0 0.398 0.408 0.537 0.550 pw_zero 585 13.0 0.515 0.516 0.515 0.516 transfer_pw2rs_70 117 14.5 0.319 0.321 0.499 0.500 dbcsr_sort_indices 10929 16.5 0.469 0.471 0.469 0.471 parallel_gemm_fm_cosma 96 8.9 0.442 0.445 0.442 0.445 ot_scf_init 14 7.8 0.002 0.002 0.433 0.436 calculate_ecore_overlap 22 5.9 0.002 0.002 0.258 0.434 compute_matrix_w 11 5.9 0.000 0.000 0.432 0.433 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.432 0.433 reorthogonalize_vectors 10 9.0 0.000 0.000 0.426 0.426 dbcsr_data_copy_aa2 2343 15.5 0.410 0.423 0.410 0.423 mp_sum_l 6134 13.5 0.320 0.385 0.320 0.385 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.383 0.384 mp_alltoall_i22 633 13.6 0.217 0.378 0.217 0.378 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.241 0.242 0.368 0.368 distribute_tasks 11 9.9 0.350 0.351 0.350 0.351 dbcsr_desymmetrize_deep 143 11.8 0.092 0.093 0.347 0.348 dbcsr_add_d 1795 13.1 0.003 0.004 0.339 0.340 dbcsr_add_anytype 1795 14.1 0.178 0.180 0.336 0.336 setup_rec_index_2d 4070 14.5 0.324 0.326 0.324 0.326 integrate_v_core_rspace 11 7.9 0.074 0.074 0.315 0.318 pw_scale 468 12.0 0.294 0.299 0.294 0.299 multiply_cannon_multrec_finali 2035 16.5 0.005 0.006 0.291 0.295 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.286 0.290 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.276 0.280 dbcsr_make_untransposed_blocks 2481 13.4 0.252 0.254 0.264 0.266 dbcsr_mm_sched_finalize 2035 18.5 0.258 0.261 0.263 0.266 acc_transpose_blocks_kernels 4070 16.5 0.056 0.057 0.259 0.260 build_core_ppnl 11 7.9 0.258 0.259 0.258 0.259 acc_transpose_blocks_sync 12210 16.5 0.255 0.257 0.255 0.257 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=253.471, 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=127.45400000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.134, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.479, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.463, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=19.135, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.806, 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 0.208 0.211 1084.970 1084.970 qs_mol_dyn_low 1 2.0 0.004 0.004 1082.475 1082.478 qs_forces 11 3.9 0.002 0.002 1082.424 1082.424 qs_energies 11 4.9 0.001 0.001 974.190 974.191 scf_env_do_scf 11 5.9 0.001 0.002 933.866 933.867 velocity_verlet 10 3.0 0.002 0.002 860.866 860.884 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 837.849 837.849 rebuild_ks_matrix 117 8.5 0.001 0.001 789.474 789.476 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 789.474 789.475 qs_ks_update_qs_env 119 7.8 0.001 0.001 696.804 696.806 qs_vxc_create 117 10.5 0.004 0.004 541.682 541.694 xc_vxc_pw_create 117 11.5 4.954 4.955 541.678 541.690 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 454.676 454.955 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 436.368 436.629 xc_rho_set_and_dset_create 117 12.5 6.255 6.256 407.455 407.711 xc_functional_eval 234 13.5 0.003 0.003 300.360 300.622 libxc_lda_eval 234 14.5 300.350 300.612 300.356 300.618 qs_rho_update_rho_low 117 7.9 0.001 0.001 235.848 235.852 calculate_rho_elec 234 8.9 7.384 7.393 235.846 235.851 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.799 127.816 227.605 227.700 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.629 129.670 226.979 227.164 xc_pw_derive 702 13.5 0.011 0.011 194.406 194.569 sum_up_and_integrate 117 10.5 0.005 0.005 192.209 192.529 integrate_v_rspace 234 11.5 0.451 0.451 191.375 191.691 density_rs2pw 234 9.9 0.022 0.022 173.476 173.864 xc_pw_divergence 117 12.5 0.006 0.006 127.915 128.118 potential_pw2rs 234 12.5 0.292 0.296 101.676 101.733 init_scf_loop 13 6.8 0.000 0.001 95.950 95.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.491 93.492 grid_integrate_task_list 234 12.5 89.247 89.620 89.247 89.620 mp_alltoall_z22v 3053 16.6 77.814 78.079 77.814 78.079 grid_collocate_task_list 234 9.9 54.790 55.172 54.790 55.172 yz_to_x 1532 15.1 7.478 7.485 47.748 47.870 x_to_yz 1521 16.1 8.827 8.841 46.371 46.519 transfer_rs2pw 947 10.9 0.021 0.021 37.466 37.874 transfer_rs2pw_400 245 11.8 26.874 26.972 32.768 33.182 pw_gpu_sf 1521 16.1 32.680 32.757 32.680 32.757 pw_gpu_fg 1532 15.1 32.174 32.188 32.174 32.188 transfer_pw2rs 947 13.5 0.017 0.017 30.694 30.696 transfer_pw2rs_400 245 14.3 21.843 21.891 27.321 27.325 init_scf_run 11 5.9 0.000 0.000 25.606 25.606 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.605 25.605 wfi_extrapolate 11 7.9 0.002 0.002 21.683 21.683 pw_gpu_ffc 1521 16.1 20.728 20.735 20.728 20.735 dbcsr_multiply_generic 2100 12.6 0.152 0.153 19.475 19.805 pw_poisson_solve 117 10.5 0.004 0.004 17.768 17.784 pw_gpu_cff 1532 15.1 17.267 17.274 17.267 17.274 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.548 14.736 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.342 14.440 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.209 14.209 qs_scf_new_mos 106 7.8 0.001 0.001 14.159 14.160 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.158 14.159 ot_scf_mini 106 9.8 0.003 0.003 12.694 12.695 pw_derive 1053 13.8 11.779 11.797 11.779 11.797 multiply_cannon 2100 13.6 0.320 0.324 9.725 9.732 mp_waitall_1 59747 17.0 9.120 9.132 9.120 9.132 pw_integral_ab_c1d_c1d_gs 117 11.5 8.637 8.648 8.928 8.929 pw_copy 2223 13.1 8.860 8.866 8.860 8.866 prepare_preconditioner 13 7.8 0.000 0.000 8.809 8.812 make_preconditioner 13 8.8 0.000 0.000 8.809 8.812 multiply_cannon_loop 2100 14.6 0.262 0.264 8.629 8.637 make_m2s 4200 13.6 0.045 0.045 7.738 7.739 ot_mini 106 10.8 0.001 0.001 7.703 7.704 make_images 4200 14.6 1.064 1.064 7.548 7.549 mp_sendrecv_dv 947 12.9 7.188 7.493 7.188 7.493 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.323 7.355 build_core_ppl_forces 11 5.9 6.801 6.954 6.801 6.954 pw_poisson_set 118 11.5 0.006 0.006 6.573 6.589 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.495 6.521 pw_axpy 1638 11.7 5.689 5.693 5.689 5.693 calculate_rho_core 11 7.9 0.471 0.472 5.193 5.209 build_kinetic_matrix_low 22 6.9 4.889 4.898 4.975 4.983 build_overlap_matrix_low 22 6.9 4.800 4.804 4.875 4.879 qs_ot_get_derivative 106 11.8 0.002 0.002 4.814 4.815 multiply_cannon_multrec 4200 15.6 1.843 1.871 4.622 4.639 make_full_single_inverse 13 9.8 0.002 0.002 4.326 4.326 hybrid_alltoall_any 4338 16.5 2.766 2.773 4.021 4.029 make_images_data 4200 15.6 0.057 0.057 4.010 4.011 transfer_rs2pw_140 234 11.9 2.908 2.914 3.947 3.955 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.666 3.812 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.958 3.029 ot_diis_step 106 11.8 0.005 0.006 2.868 2.868 build_core_ppl 11 7.9 2.765 2.795 2.765 2.795 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.741 2.742 transfer_pw2rs_140 234 14.5 1.713 1.718 2.718 2.722 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.037 2.706 2.706 dbcsr_complete_redistribute 312 11.8 1.043 1.050 2.397 2.564 gev_build_subspace 22 11.5 0.010 0.011 2.540 2.540 dbcsr_mm_accdrv_process 9484 16.3 0.821 1.125 2.497 2.506 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.408 2.412 apply_single 119 13.8 0.001 0.001 2.408 2.411 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.322 2.346 2.328 2.352 calculate_dm_sparse 117 9.7 0.001 0.001 2.260 2.261 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.199 2.200 qs_init_subsys 1 2.0 0.001 0.001 2.191 2.191 qs_env_setup 1 3.0 0.000 0.000 2.182 2.183 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.182 2.183 pw_env_rebuild 1 5.0 0.000 0.000 2.181 2.182 pw_grid_setup 4 6.0 0.000 0.000 2.113 2.114 pw_zero 702 12.6 2.073 2.085 2.073 2.085 pw_grid_setup_internal 4 7.0 0.023 0.023 2.076 2.077 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.025 2.027 qs_create_task_list 11 7.9 0.000 0.000 1.886 1.935 generate_qs_task_list 11 8.9 0.981 0.981 1.885 1.935 multiply_cannon_sync_h2d 4200 15.6 1.798 1.859 1.798 1.859 qs_ot_get_p 119 10.6 0.001 0.001 1.815 1.816 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.738 1.760 pw_grid_sort 4 8.0 1.248 1.266 1.693 1.714 mp_sum_d 3885 11.5 1.277 1.553 1.277 1.553 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.403 1.552 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.527 1.528 dbcsr_special_finalize 6300 15.6 0.036 0.037 1.522 1.524 jit_kernel_multiply 11 15.1 1.118 1.434 1.118 1.434 integrate_v_core_rspace 11 7.9 0.159 0.160 1.417 1.418 dbcsr_merge_single_wm 4200 16.6 0.137 0.140 1.404 1.406 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.313 1.349 calculate_first_density_matrix 1 7.0 0.000 0.000 1.341 1.341 dbcsr_dot 1134 12.2 1.240 1.246 1.324 1.330 cp_fm_cholesky_invert 13 10.8 1.325 1.325 1.325 1.325 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.241 1.257 mp_sum_l 6329 13.5 0.798 1.122 0.798 1.122 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1084.97, 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=360.131, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=300.35, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.629, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.799, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.247, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=77.814, 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 0.021 112.153 112.153 qs_energies 1 2.0 0.000 0.000 111.798 111.799 mp2_main 1 3.0 0.000 0.000 104.863 104.865 mp2_gpw_main 1 4.0 0.000 0.000 103.095 103.097 rpa_ri_compute_en 1 5.0 0.000 0.000 94.558 94.559 rpa_num_int 1 6.0 0.001 0.001 94.548 94.549 dbt_total 2336 9.6 0.021 0.021 75.459 75.460 compute_mat_P_omega 1 7.0 0.002 0.002 71.596 71.606 compute_mat_P_omega_contract 10 8.0 5.495 5.528 71.245 71.249 dbt_contract 787 11.0 0.050 0.050 49.405 49.407 dbt_tas_total 1149 12.2 0.142 0.144 38.069 38.069 dbt_tas_multiply 807 12.1 0.003 0.003 37.322 37.323 dbt_tas_dbm 807 14.1 0.006 0.006 28.731 28.731 dbm_multiply 807 16.1 27.151 27.224 27.151 27.224 dbt_copy 1107 10.7 0.069 0.069 26.752 27.115 compute_mat_P_omega_calc_M_occ 250 9.0 5.515 5.558 25.010 25.010 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.470 18.682 dbt_reshape 594 11.8 7.446 7.584 17.963 18.045 compute_QP_energies 1 7.0 0.000 0.000 16.182 16.182 compute_self_energy_cubic_gw 1 8.0 0.123 0.125 16.182 16.182 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.767 15.767 dbt_tas_reserve_blocks_index 3266 14.3 0.698 0.702 11.089 11.285 dbm_reserve_blocks 3634 15.3 10.707 10.899 10.707 10.899 dbt_crop 1042 12.0 6.952 7.104 9.284 9.472 dbt_reserve_blocks_index 2347 13.0 0.341 0.344 9.333 9.357 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.121 9.165 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.961 8.961 mp_waitall_2 2656 15.9 8.717 8.720 8.717 8.720 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.526 8.526 dbt_communicate_buffer 594 12.8 0.012 0.012 7.830 7.831 contract_cubic_gw 21 9.0 0.000 0.000 7.641 7.642 dbt_tas_mm_2 251 15.0 0.003 0.003 7.626 7.626 scf_env_do_scf 1 3.0 0.000 0.000 6.318 6.318 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.318 6.318 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.682 5.683 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.538 5.541 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.723 4.764 dbt_tas_copy 511 11.5 2.519 2.588 4.407 4.642 multiply_cannon 30 9.1 0.008 0.008 4.525 4.563 multiply_cannon_loop 30 10.1 0.005 0.005 4.467 4.506 multiply_cannon_multrec 60 11.1 0.250 0.256 3.897 3.899 get_2c_integrals 1 6.0 0.000 0.000 3.895 3.895 trace_sigma_gw 21 9.0 0.532 0.600 3.516 3.516 mp_sync 8688 11.6 3.119 3.491 3.119 3.491 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.357 3.358 jit_kernel_multiply 17 11.6 3.327 3.328 3.327 3.328 qs_scf_new_mos 17 5.0 0.000 0.000 3.220 3.259 compute_2c_integrals 1 7.0 0.000 0.000 3.091 3.091 dbt_split_copyback 70 10.6 1.238 1.265 2.827 2.849 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.590 2.592 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.557 2.559 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.245 0.252 2.392 2.542 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.527 2.528 rebuild_ks_matrix 17 6.0 0.000 0.000 2.519 2.520 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.460 2.489 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.436 2.455 dbm_copy 1614 15.1 2.401 2.419 2.401 2.419 build_3c_integrals 5 6.0 1.558 1.600 2.229 2.379 fill_fm_L_from_L_loc_non_block 1 9.0 2.352 2.379 2.352 2.379 dbt_change_pgrid 4 12.0 0.002 0.002 2.273 2.274 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.153, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=51.18000000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.151, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.707, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.717, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.446, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.952, 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 0.026 0.030 221.849 221.853 qs_forces 1 2.0 0.000 0.000 221.344 221.344 rebuild_ks_matrix 7 6.6 0.000 0.000 216.617 216.617 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 216.617 216.617 hfx_ks_matrix 7 8.6 0.000 0.000 212.275 212.286 dbt_total 849 11.0 0.010 0.010 158.134 158.135 hfx_ri_update_ks 7 9.6 0.000 0.000 122.737 122.737 hfx_ri_update_ks_Pmat 7 10.6 24.297 24.391 122.731 122.731 qs_energies 1 3.0 0.000 0.000 118.751 118.751 scf_env_do_scf 1 4.0 0.000 0.000 116.640 116.640 qs_ks_update_qs_env 8 6.0 0.000 0.000 114.069 114.070 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 102.555 102.555 dbt_contract 207 12.4 0.058 0.058 90.486 90.487 hfx_ri_update_forces 1 7.0 1.427 1.449 89.536 89.547 dbt_tas_total 369 13.4 0.084 0.086 72.943 72.943 dbt_tas_multiply 216 13.5 0.001 0.001 69.822 69.822 dbt_copy 423 11.8 0.047 0.048 62.424 63.294 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 61.279 61.279 init_scf_loop 2 5.0 0.000 0.000 55.359 55.359 dbt_tas_dbm 216 15.5 0.002 0.002 54.848 54.848 dbm_multiply 216 17.5 51.309 51.717 51.309 51.717 hfx_ri_forces_Pmat_3c 1 8.0 3.685 3.733 51.443 51.448 dbt_reshape 175 13.2 21.751 21.812 48.228 48.566 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.689 34.689 precalc_derivatives 1 8.0 2.041 2.060 30.385 30.387 mp_waitall_2 1022 16.5 24.756 24.759 24.756 24.759 dbt_tas_mm_2 91 16.5 0.001 0.001 23.042 23.042 dbt_communicate_buffer 175 14.2 0.005 0.005 20.504 20.517 dbt_crop 372 13.7 15.603 15.856 20.144 20.457 dbt_tas_reserve_blocks_index 1323 15.4 1.847 1.859 19.394 19.924 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.989 18.989 dbm_reserve_blocks 1491 16.3 18.220 18.744 18.220 18.744 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 18.027 18.027 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.884 17.500 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.920 16.920 dbt_reserve_blocks_index 889 14.5 0.694 0.701 15.979 16.158 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.677 15.845 build_3c_derivatives 3 9.0 2.683 2.758 15.491 15.493 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.028 12.146 dbt_tas_copy 248 12.5 4.619 4.735 8.472 8.950 mp_sync 2901 12.8 7.624 8.071 7.624 8.071 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.136 2.143 5.733 5.740 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.609 5.609 dbt_tas_replicate 168 15.1 2.484 2.492 5.505 5.505 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.842 4.846 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.575 4.618 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=221.849, 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=81.51599999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.309, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.756, 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=24.297, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.751, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.22, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 105.442 105.442 qs_energies 1 2.0 0.000 0.000 105.246 105.247 mp2_main 1 3.0 0.000 0.000 98.090 98.091 mp2_gpw_main 1 4.0 0.001 0.001 97.674 97.674 mp2_ri_gpw_compute_in 1 5.0 0.587 0.592 52.679 52.711 mp2_ri_gpw_compute_en 1 5.0 0.098 0.099 44.928 44.959 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.176 44.203 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.085 13.118 42.172 42.174 dbcsr_multiply_generic 2666 8.0 0.169 0.170 22.933 22.941 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 21.972 21.979 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.749 0.750 16.742 16.760 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.376 16.437 local_gemm 1040 8.0 15.992 16.009 15.992 16.009 make_m2s 5332 9.0 0.056 0.056 12.973 12.981 make_images 5332 10.0 2.383 2.397 12.779 12.787 multiply_cannon 2666 9.0 0.431 0.433 9.256 9.257 hybrid_alltoall_any 6683 11.6 8.470 8.479 8.751 8.761 make_images_data 5332 11.0 0.070 0.071 8.656 8.663 multiply_cannon_loop 2666 10.0 0.206 0.207 8.038 8.042 integrate_v_rspace 1338 8.0 1.088 1.089 7.914 7.917 get_2c_integrals 1 6.0 0.005 0.005 7.907 7.916 fft_wrap_pw1pw2 26668 10.4 0.149 0.151 7.791 7.823 collocate_function 1328 8.0 5.363 5.400 7.366 7.434 compute_2c_integrals 1 7.0 0.007 0.008 7.299 7.300 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.099 7.109 mp2_eri_2c_integrate_gpw 1 9.0 2.177 2.184 7.084 7.086 scf_env_do_scf 1 3.0 0.000 0.000 6.265 6.266 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.264 6.266 mp2_ri_gpw_compute_en_comm 221 7.0 1.050 1.054 5.886 5.954 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.680 3.708 5.581 5.625 grid_integrate_task_list 1338 9.0 5.462 5.465 5.462 5.465 mp2_ri_gpw_compute_en_ener 1040 7.0 5.294 5.299 5.294 5.299 qs_scf_new_mos 10 5.0 0.000 0.000 4.583 4.588 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.509 4.534 multiply_cannon_multrec 2676 11.0 1.914 2.054 4.170 4.327 mp_sendrecv_dm3 442 8.0 3.802 3.871 3.802 3.871 pw_gpu_r3dc1d_3d 13282 12.2 3.809 3.865 3.809 3.865 eigensolver 11 5.8 0.002 0.002 3.225 3.227 potential_pw2rs 2666 10.0 0.106 0.107 2.766 2.780 pw_gpu_c1dr3d_3d 13280 12.7 2.730 2.757 2.730 2.757 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.553 2.554 cp_fm_diag_elpa_base 11 7.8 2.463 2.482 2.552 2.552 collocate_single_gaussian 1328 10.0 0.102 0.103 2.351 2.372 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.338 2.353 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.334 2.336 replicate_iaK_2intgroup 1 6.0 2.190 2.192 2.332 2.335 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.218 2.238 fill_local_i_aL 884 7.5 2.200 2.215 2.200 2.215 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.442, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.06999999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.992, 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=13.085, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.47, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.462, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.363, 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 0.077 0.079 209.671 209.671 qs_energies 1 2.0 0.000 0.000 208.520 208.520 scf_env_do_scf 1 3.0 0.000 0.000 194.778 194.778 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 194.778 194.778 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.479 106.484 rebuild_ks_matrix 15 6.0 0.000 0.000 106.262 106.267 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.262 106.267 qs_vxc_create 15 8.0 0.060 0.119 62.409 62.503 qs_scf_new_mos 15 5.0 0.000 0.000 55.753 55.794 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 55.097 55.163 calculate_dispersion_nonloc 15 9.0 11.175 11.252 53.665 53.697 eigensolver 15 6.0 0.002 0.002 46.204 46.230 sum_up_and_integrate 15 8.0 0.000 0.000 42.286 42.372 integrate_v_rspace 15 9.0 0.047 0.048 42.261 42.348 grid_integrate_task_list 15 10.0 34.597 34.603 34.597 34.603 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.834 29.837 calculate_rho_elec 16 6.0 0.189 0.191 29.834 29.837 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.527 28.542 pw_gpu_c1dr3d_3d_ps 585 12.1 5.539 5.645 28.509 28.519 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.186 28.190 cp_fm_diag_elpa_base 15 8.0 26.290 26.910 28.180 28.181 pw_gpu_r3dc1d_3d_ps 501 11.9 5.147 5.690 26.554 26.630 grid_collocate_task_list 16 7.0 17.591 17.594 17.591 17.594 cp_fm_cholesky_restore 45 7.0 15.994 16.756 15.994 16.756 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.859 13.893 density_rs2pw 16 7.0 0.002 0.002 12.040 12.053 mp_alltoall_z22v 1086 14.0 10.387 11.294 10.387 11.294 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.317 10.317 vdW_energy 15 10.0 9.853 9.918 9.853 9.918 pw_gpu_ffc 585 13.1 9.295 9.352 9.295 9.352 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.953 9.023 pw_gpu_cff 501 12.9 8.751 8.753 8.751 8.753 xc_vxc_pw_create 15 9.0 0.188 0.191 8.684 8.687 potential_pw2rs 15 10.0 0.007 0.007 7.617 7.709 pw_gpu_sf 585 13.1 7.222 7.273 7.222 7.273 pw_gpu_fg 501 12.9 6.811 6.868 6.811 6.868 x_to_yz 585 13.1 0.976 0.991 6.418 6.621 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.463 6.576 yz_to_x 501 12.9 0.842 0.854 5.787 6.465 dbcsr_complete_redistribute 46 8.3 1.767 1.814 5.878 5.906 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.712 5.713 cp_fm_uplo_to_full 30 8.0 3.912 5.315 3.912 5.315 xc_rho_set_and_dset_create 15 10.0 0.132 0.133 5.126 5.156 build_core_ppnl 1 5.0 5.061 5.092 5.061 5.092 xc_pw_derive 90 11.0 0.001 0.001 5.056 5.056 gspace_mixing 14 5.0 0.142 0.143 4.319 4.319 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.671, 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=104.02399999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.597, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.29, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.591, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.994, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.175, 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 2.125 2.232 170.750 170.750 qs_energies 1 2.0 0.000 0.000 168.435 168.435 ls_scf 1 3.0 0.000 0.000 161.134 161.135 ls_scf_main 1 4.0 0.000 0.001 149.007 149.008 density_matrix_trs4 5 5.0 0.004 0.004 119.615 119.615 dbcsr_multiply_generic 95 6.2 0.176 0.177 103.657 103.718 multiply_cannon 95 7.2 1.948 2.381 73.257 73.636 multiply_cannon_loop 95 8.2 0.179 0.180 61.485 61.770 multiply_cannon_multrec 190 9.2 47.084 47.259 52.814 53.048 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.421 27.423 make_m2s 190 7.2 0.015 0.015 25.632 25.647 make_images 190 8.2 5.625 5.942 25.061 25.078 matrix_ls_to_qs 5 6.0 0.000 0.000 18.255 18.367 dbcsr_complete_redistribute 11 7.5 11.038 11.213 15.564 15.717 matrix_decluster 5 7.0 0.000 0.000 14.175 14.326 arnoldi_extremal 6 6.2 0.000 0.000 12.220 12.220 arnoldi_normal_ev 6 7.2 0.005 0.005 12.219 12.220 build_subspace 12 8.2 0.033 0.034 11.977 11.977 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.155 11.265 make_images_data 190 9.2 0.006 0.006 10.650 11.063 dbcsr_matrix_vector_mult 310 9.0 0.082 0.082 10.866 10.885 rebuild_ks_matrix 6 7.2 0.000 0.000 10.734 10.736 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.734 10.735 hybrid_alltoall_any 201 10.0 6.910 6.979 10.257 10.663 build_dftb_coulomb 6 9.2 0.820 0.823 10.415 10.416 dbcsr_matrix_vector_mult_local 310 10.0 10.344 10.362 10.347 10.366 ls_scf_init_scf 1 4.0 0.000 0.000 10.364 10.364 tb_ewald_overlap 6 10.2 9.314 9.337 9.314 9.337 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.325 8.336 calculate_norms 380 9.2 8.071 8.164 8.071 8.164 dbcsr_finalize 277 7.6 0.097 0.099 7.836 7.905 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.557 7.558 dbcsr_merge_all 247 8.6 1.502 1.562 7.205 7.264 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.238 7.238 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.664 6.667 build_neighbor_lists_sab_tbe 1 5.0 6.472 6.477 6.472 6.477 setup_rec_index_2d 190 8.2 5.288 5.291 5.288 5.291 dbcsr_copy 443 8.0 0.962 0.965 5.055 5.092 dbcsr_special_finalize 285 9.2 0.005 0.005 4.897 4.903 dbcsr_data_new 3509 9.3 4.416 4.814 4.416 4.814 dbcsr_sort_indices 643 10.1 4.766 4.766 4.766 4.766 dbcsr_mm_accdrv_process 8119 10.0 0.463 0.545 4.586 4.640 dbcsr_add_d 130 6.0 0.001 0.001 4.531 4.565 dbcsr_add_anytype 130 7.0 1.920 1.930 4.530 4.564 dbcsr_dot 66 6.3 3.955 3.965 4.290 4.420 mp_waitall_1 2666 10.6 3.702 4.140 3.702 4.140 dbcsr_copy_into_existing 5 8.0 4.080 4.119 4.080 4.119 dbcsr_mm_accdrv_process_sort 8119 11.0 4.057 4.095 4.057 4.095 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.464 3.824 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.464 3.824 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.432 3.792 dbcsr_mm_accdrv_init 95 11.2 0.268 0.315 3.432 3.791 tree_to_linear_d 11 10.5 3.607 3.612 3.607 3.612 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=170.75, 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=84.899, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.084, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.038, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.344, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.314, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.071, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 50.848 50.848 lib_test 1 2.0 0.000 0.000 50.832 50.842 dbcsr_run_tests 3 3.0 0.000 0.000 50.831 50.841 test_multiplies_multiproc 3 4.0 0.001 0.001 39.232 39.236 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.312 30.319 multiply_cannon 9 6.0 0.203 0.215 19.933 20.576 multiply_cannon_loop 9 7.0 0.003 0.003 18.343 18.752 multiply_cannon_multrec 18 8.0 9.627 9.953 17.014 17.387 dbcsr_make_random_matrix 9 4.0 7.955 8.116 11.447 11.449 dbcsr_finalize 27 5.7 0.001 0.001 7.722 7.885 dbcsr_merge_all 18 6.5 3.743 3.744 7.606 7.773 dbcsr_mm_accdrv_process 8199 9.0 1.198 1.467 7.156 7.193 dbcsr_redistribute 9 5.0 3.753 3.769 6.256 6.261 make_m2s 18 6.0 0.001 0.001 5.225 5.243 make_images 18 7.0 0.374 0.381 5.189 5.205 dbcsr_mm_accdrv_process_sort 8199 10.0 4.858 4.889 4.858 4.889 make_images_data 18 8.0 0.001 0.001 3.075 3.077 hybrid_alltoall_any 18 9.0 2.545 2.546 3.033 3.035 mp_alltoall_d11v 27 6.0 2.216 2.219 2.216 2.219 dbcsr_data_copy_aa2 18 7.5 1.818 1.983 1.818 1.983 tree_to_linear_d 9 7.0 1.904 1.905 1.904 1.905 dbcsr_data_release 507 7.7 1.488 1.499 1.488 1.499 jit_kernel_multiply 7 10.0 1.101 1.376 1.101 1.376 mp_sum_l 61 4.9 0.681 1.344 0.681 1.344 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.680 1.343 dbcsr_data_new 354 7.4 1.090 1.130 1.090 1.130 dbcsr_checksum 6 5.0 1.037 1.047 1.047 1.047 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.848, 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=20.912, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.627, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.955, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.858, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.753, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.743, 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 0.045 216.637 216.637 qs_mol_dyn_low 1 2.0 0.004 0.004 214.952 214.990 qs_forces 6 3.8 0.001 0.001 133.080 133.080 qs_energies 6 4.8 0.001 0.001 125.576 125.576 scf_env_do_scf 6 5.8 0.000 0.000 118.522 118.522 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 111.147 111.147 velocity_verlet 5 3.0 0.003 0.003 104.325 104.381 rebuild_ks_matrix 119 8.1 0.001 0.001 91.611 91.611 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 91.611 91.611 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.487 86.488 fft_wrap_pw1pw2 2059 12.4 0.043 0.045 72.913 72.933 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.919 69.962 qs_vxc_create 119 10.1 0.003 0.003 58.081 58.082 xc_vxc_pw_create 119 11.1 1.588 1.602 58.077 58.078 qmmm_el_coupling 6 3.8 0.000 0.000 44.317 44.322 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 44.311 44.315 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.483 42.587 xc_pw_derive 714 13.1 0.010 0.010 40.640 40.710 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.585 10.696 39.142 39.199 qmmm_elec_gaussian_low_G 6 6.8 37.134 37.258 37.134 37.258 qmmm_forces 6 3.8 0.001 0.001 34.583 34.583 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.953 34.164 pw_gpu_r3dc1d_3d_ps 964 14.0 9.568 9.678 33.715 33.793 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.544 32.760 xc_rho_set_and_dset_create 119 12.1 2.526 2.551 28.946 29.003 xc_pw_divergence 119 12.1 0.006 0.006 27.141 27.192 qmmm_forces_gaussian_low_G 6 6.8 26.948 27.174 26.948 27.174 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.319 24.573 calculate_rho_elec 119 8.3 1.155 1.157 24.319 24.572 mp_alltoall_z22v 2059 16.4 18.871 19.209 18.871 19.209 density_rs2pw 119 9.3 0.008 0.008 17.935 18.181 sum_up_and_integrate 119 10.1 0.002 0.003 16.709 16.712 integrate_v_rspace 119 11.1 0.022 0.022 16.530 16.532 x_to_yz 1095 15.8 2.228 2.243 12.528 12.676 dbcsr_multiply_generic 2598 12.3 0.104 0.108 11.651 11.857 potential_pw2rs 119 12.1 0.035 0.035 10.778 10.779 yz_to_x 964 15.0 1.731 1.740 10.302 10.469 multiply_cannon 2598 13.3 0.238 0.241 9.934 10.234 multiply_cannon_loop 2598 14.3 0.271 0.275 9.414 9.712 qs_ks_ddapc 119 10.1 0.003 0.003 9.626 9.664 pw_gpu_sf 1095 15.8 8.973 8.992 8.973 8.992 pw_gpu_fg 964 15.0 8.563 8.598 8.563 8.598 init_scf_loop 6 6.8 0.000 0.000 7.372 7.372 qs_scf_new_mos 113 7.2 0.001 0.001 7.247 7.248 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.246 7.247 pw_gpu_ffc 1095 15.8 7.040 7.114 7.040 7.114 multiply_cannon_multrec 5196 15.3 3.253 3.280 6.930 6.973 ot_scf_mini 113 9.2 0.002 0.002 6.948 6.948 grid_integrate_task_list 119 12.1 5.730 5.733 5.730 5.733 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.595 5.605 qmmm_forces_with_gaussian_LG 6 7.8 5.595 5.605 5.595 5.605 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.350 5.577 qmmm_elec_with_gaussian_LG 6 7.8 5.349 5.577 5.349 5.577 xc_functional_eval 238 13.1 0.003 0.003 5.481 5.511 pw_gpu_cff 964 15.0 5.214 5.227 5.214 5.227 grid_collocate_task_list 119 9.3 5.177 5.186 5.177 5.186 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.156 5.156 ot_mini 113 10.2 0.001 0.001 4.837 4.838 init_scf_run 6 5.8 0.000 0.000 4.819 4.819 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.818 4.818 pw_poisson_solve 125 9.9 0.003 0.004 4.729 4.731 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=216.637, 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=113.531, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.134, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.948, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.871, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.585, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.568, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 0e5aab1b480b ---> dbae33bf707b Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in b088c8c2b496 ---> Removed intermediate container b088c8c2b496 ---> bcdbcabf45d2 Step 46/46 : ENTRYPOINT [] ---> Running in 0d683c8f0d7e ---> Removed intermediate container 0d683c8f0d7e ---> 18eaf4d931e4 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 18eaf4d931e4 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-07-29 08:15:40+00:00