StartDate: 2026-05-07 06:42:25+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: c29306b3a8ed7ecd5638f2cb357cbae961d81c48 CommitTime: 2026-05-06 21:33:20 +0200 CommitAuthor: SY Wang CommitSubject: Toolchain: dftd4 4.1.1 -> 4.2.0 (#5141) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=c29306b3a8ed7ecd5638f2cb357cbae961d81c48 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 414MB 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 6cb9b761b877: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 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 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Verifying Checksum 15a17189b2df: 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 ---> d8bfc1674c90 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> de928c312410 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 4aed4b85b643 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./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 ---> ce9efe84db60 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 412457c6c804 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run ---> Running in 796bd2aa3375 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 --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1098) Installing one of the packages requires CMake but CMake is not found in system, so a new copy of CMake will be installed first. With --dry-run option, this script concludes with a report. The setup, toolchain env and conf files are written to ./install. System specifications: -j = 6 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas --enable-tsan = __FALSE__ --enable-cuda = __TRUE__ --enable-hip = __FALSE__ --enable-opencl = __FALSE__ --enable-cray = __FALSE__ List of effective settings after resolving package conflicts: --with-gcc = __SYSTEM__ --with-intel = __DONTUSE__ --with-amd = __DONTUSE__ --with-cmake = __INSTALL__ --with-ninja = __DONTUSE__ --with-mpich = __INSTALL__ --with-openmpi = __DONTUSE__ --with-intelmpi = __DONTUSE__ --with-mkl = __DONTUSE__ --with-acml = __SYSTEM__ --with-openblas = __INSTALL__ --with-fftw = __INSTALL__ --with-libint = __INSTALL__ --with-libxc = __INSTALL__ --with-libxsmm = __INSTALL__ --with-cosma = __INSTALL__ --with-scalapack = __INSTALL__ --with-elpa = __INSTALL__ --with-dbcsr = __INSTALL__ --with-cusolvermp = __DONTUSE__ --with-plumed = __DONTUSE__ --with-spfft = __INSTALL__ --with-spla = __INSTALL__ --with-gsl = __INSTALL__ --with-spglib = __INSTALL__ --with-hdf5 = __INSTALL__ --with-libvdwxc = __INSTALL__ --with-sirius = __INSTALL__ --with-libvori = __INSTALL__ --with-libtorch = __DONTUSE__ --with-deepmd = __DONTUSE__ --with-ace = __DONTUSE__ --with-dftd4 = __DONTUSE__ --with-tblite = __DONTUSE__ --with-pugixml = __INSTALL__ --with-libsmeagol = __DONTUSE__ --with-fmt = __INSTALL__ --with-trexio = __DONTUSE__ --with-greenx = __DONTUSE__ --with-gmp = __DONTUSE__ --with-mcl = __DONTUSE__ ---> Removed intermediate container 796bd2aa3375 ---> f4258b67d059 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> fc9719bd6087 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 143a89e7e486 ==================== 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 Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu 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 143a89e7e486 ---> 2d526f3b58c7 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> c87521b27d9b Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 289c067a9fb6 ==================== 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 635.00 seconds. ---> Removed intermediate container 289c067a9fb6 ---> 59ab5def470b Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 15450200aff3 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in e590064f96b2 ==================== 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 324.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container e590064f96b2 ---> a3054263b372 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 282bfe8e320d Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 3ba8ed2e8a7a ==================== 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 181.00 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 570.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 395.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 3ba8ed2e8a7a ---> 65548d2f092d Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> a72e8f6b07ca Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 3d94734e5599 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 27.00 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 41.00 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 3d94734e5599 ---> 5a2f183c32dd Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 8cccf5b291dc Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 525c897b7b67 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 809.00 seconds. ---> Removed intermediate container 525c897b7b67 ---> a20499dbbe0e Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 979e88c42ed6 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 3927dae0f038 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 77.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container 3927dae0f038 ---> 43c7f46dc277 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 761b9df6fe7d Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 843a32f10a59 ==================== 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 135.00 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 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 25.00 seconds. Step libsmeagol took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 843a32f10a59 ---> b6912dd24328 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> ea4dd469c23d Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in effde5dc8a84 Step dftd4 took 0.00 seconds. Step tblite took 0.00 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 25.00 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 Step sirius took 460.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container effde5dc8a84 ---> 05a3976aec69 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 56fc628ae3c9 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 23de517c7832 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.1.tar.gz -O dbcsr-2.9.1.tar.gz dbcsr-2.9.1.tar.gz: OK Checksum of dbcsr-2.9.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.1 Step DBCSR took 139.00 seconds. ---> Removed intermediate container 23de517c7832 ---> dcaa42e1fd2b Step 33/46 : WORKDIR /opt/cp2k ---> Running in d0032b8ac149 ---> Removed intermediate container d0032b8ac149 ---> 0361192095b6 Step 34/46 : COPY ./src ./src ---> e0223a1d91e3 Step 35/46 : COPY ./data ./data ---> 9d7cda943e66 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 769e6c114197 Step 37/46 : COPY ./cmake ./cmake ---> 0ed12ce1c746 Step 38/46 : COPY ./CMakeLists.txt . ---> 53d79d923e1b Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> b84139e4dbff Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 69e23e301fe6 ==================== 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 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication -- 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 -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES -- 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 ------------------------------------------------------------ - 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_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/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 -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- 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 '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-2026.02.001/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. -------------------------------------------------------------------- - - - 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: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 70 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - 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 - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - 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 - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/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: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.8s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 69e23e301fe6 ---> 5ff7000346fb Step 41/46 : COPY ./benchmarks ./benchmarks ---> 5a73e066f2f1 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 42fd35955e45 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4c4ca788571f Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 1ab14886403b ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== 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 0.028 0.029 99.139 99.140 qs_mol_dyn_low 1 2.0 0.004 0.004 98.693 98.696 qs_forces 11 3.9 0.002 0.002 98.643 98.644 qs_energies 11 4.9 0.001 0.001 87.422 87.423 scf_env_do_scf 11 5.9 0.001 0.001 71.826 71.826 velocity_verlet 10 3.0 0.001 0.002 61.677 61.694 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 61.083 61.083 rebuild_ks_matrix 119 8.3 0.001 0.001 26.965 26.967 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.019 26.964 26.966 dbcsr_multiply_generic 2286 12.5 0.140 0.141 25.295 25.331 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.683 24.685 qs_rho_update_rho_low 119 7.7 0.001 0.001 20.611 20.624 calculate_rho_elec 119 8.7 0.868 0.878 20.610 20.623 qs_scf_new_mos 108 7.5 0.001 0.001 20.596 20.600 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.595 20.599 ot_scf_mini 108 9.5 0.003 0.003 18.648 18.648 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.628 16.664 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.333 14.344 sum_up_and_integrate 119 10.3 0.002 0.002 14.267 14.303 integrate_v_rspace 119 11.3 0.349 0.351 14.175 14.211 multiply_cannon 2286 13.5 0.335 0.337 12.810 12.820 multiply_cannon_loop 2286 14.5 0.249 0.250 11.749 11.769 make_m2s 4572 13.5 0.042 0.042 10.900 10.904 ot_mini 108 10.5 0.001 0.001 10.880 10.881 density_rs2pw 119 9.7 0.007 0.007 10.800 10.875 make_images 4572 14.5 1.172 1.183 10.726 10.731 init_scf_loop 11 6.9 0.000 0.000 10.658 10.658 grid_collocate_task_list 119 9.7 8.907 8.953 8.907 8.953 pw_gpu_r3dc1d_3d_ps 606 13.1 2.351 2.358 8.519 8.531 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.206 8.207 pw_gpu_c1dr3d_3d_ps 595 14.2 2.231 2.250 8.080 8.129 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.715 7.850 grid_integrate_task_list 119 12.3 7.404 7.444 7.404 7.444 prepare_preconditioner 11 7.9 0.000 0.000 7.395 7.399 make_preconditioner 11 8.9 0.000 0.000 7.395 7.399 init_scf_run 11 5.9 0.000 0.000 6.745 6.745 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.744 6.744 qs_ot_get_derivative 108 11.5 0.002 0.002 6.609 6.609 hybrid_alltoall_any 4725 16.4 4.764 4.768 6.456 6.457 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.184 6.438 potential_pw2rs 119 12.3 0.036 0.036 6.421 6.422 make_images_data 4572 15.5 0.055 0.056 6.346 6.352 multiply_cannon_multrec 4572 15.5 2.170 2.178 6.225 6.232 ot_diis_step 108 11.5 0.005 0.006 4.246 4.246 mp_alltoall_z22v 1201 15.6 4.178 4.196 4.178 4.196 build_core_ppl_forces 11 5.9 3.966 4.066 3.966 4.066 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.967 4.015 wfi_extrapolate 11 7.9 0.001 0.001 3.941 3.941 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.863 3.882 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.710 3.711 apply_single 119 13.6 0.001 0.001 3.709 3.710 dbcsr_complete_redistribute 329 12.2 1.366 1.370 3.434 3.687 dbcsr_mm_accdrv_process 9594 16.2 1.023 1.150 3.678 3.679 mp_waitall_1 64495 16.9 3.599 3.632 3.599 3.632 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.367 3.367 calculate_dm_sparse 119 9.5 0.001 0.001 3.282 3.285 qs_ot_get_p 119 10.4 0.001 0.001 3.236 3.239 multiply_cannon_sync_h2d 4572 15.5 3.167 3.190 3.167 3.190 qs_create_task_list 11 7.9 0.000 0.000 3.099 3.169 generate_qs_task_list 11 8.9 1.150 1.165 3.099 3.169 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.858 2.861 transfer_rs2pw 487 10.6 0.007 0.007 2.618 2.701 pw_poisson_solve 119 10.3 0.003 0.003 2.645 2.646 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.631 2.634 yz_to_x 606 14.1 0.455 0.457 2.573 2.577 x_to_yz 595 15.2 0.491 0.491 2.550 2.563 calculate_first_density_matrix 1 7.0 0.000 0.000 2.362 2.362 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.313 2.314 transfer_rs2pw_140 130 11.5 1.604 1.619 2.180 2.277 cp_fm_cholesky_invert 11 10.9 2.259 2.260 2.259 2.260 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 2.210 2.211 pw_gpu_fg 606 14.1 2.178 2.204 2.178 2.204 jit_kernel_multiply 10 15.4 2.058 2.184 2.058 2.184 qs_ot_p2m_diag 50 11.0 0.083 0.084 2.063 2.065 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.779 2.036 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.028 2.030 dbcsr_special_finalize 6858 15.5 0.038 0.038 2.021 2.028 build_core_ppl 11 7.9 2.018 2.026 2.018 2.026 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=99.139, 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=69.91999999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.907, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.404, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.764, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.178, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.966, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.029 94.912 94.912 qs_mol_dyn_low 1 2.0 0.004 0.004 94.451 94.454 qs_forces 11 3.9 0.002 0.002 94.404 94.404 qs_energies 11 4.9 0.001 0.001 82.915 82.915 scf_env_do_scf 11 5.9 0.001 0.001 67.071 67.071 velocity_verlet 10 3.0 0.001 0.002 59.737 59.754 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.023 56.023 rebuild_ks_matrix 107 8.3 0.001 0.001 26.228 26.231 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.018 26.227 26.230 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.663 23.667 dbcsr_multiply_generic 1966 12.4 0.125 0.127 23.027 23.080 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.058 19.077 calculate_rho_elec 107 8.7 0.782 0.790 19.058 19.076 qs_scf_new_mos 96 7.5 0.001 0.001 18.317 18.319 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.316 18.318 ot_scf_mini 96 9.5 0.003 0.003 16.598 16.602 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.201 15.236 sum_up_and_integrate 107 10.3 0.002 0.002 14.735 14.809 integrate_v_rspace 107 11.3 0.319 0.322 14.651 14.725 fft_wrap_pw1pw2_140 439 12.2 0.002 0.003 13.097 13.145 multiply_cannon 1966 13.4 0.288 0.289 11.690 11.720 init_scf_loop 11 6.9 0.000 0.000 10.962 10.963 multiply_cannon_loop 1966 14.4 0.218 0.223 10.782 10.807 density_rs2pw 107 9.7 0.006 0.007 9.869 9.968 make_m2s 3932 13.4 0.037 0.038 9.879 9.898 make_images 3932 14.4 1.058 1.059 9.725 9.741 ot_mini 96 10.5 0.001 0.001 9.687 9.689 grid_integrate_task_list 107 12.3 8.465 8.542 8.465 8.542 grid_collocate_task_list 107 9.7 8.377 8.440 8.377 8.440 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.353 8.354 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.802 7.922 pw_gpu_r3dc1d_3d_ps 546 13.1 2.131 2.145 7.831 7.836 prepare_preconditioner 11 7.9 0.000 0.000 7.554 7.563 make_preconditioner 11 8.9 0.000 0.000 7.553 7.563 pw_gpu_c1dr3d_3d_ps 535 14.2 2.018 2.038 7.344 7.374 init_scf_run 11 5.9 0.000 0.000 6.844 6.845 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.844 6.844 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.305 6.569 qs_ot_get_derivative 96 11.5 0.001 0.001 5.898 5.901 hybrid_alltoall_any 4079 16.3 4.329 4.349 5.889 5.889 multiply_cannon_multrec 3932 15.4 1.875 1.890 5.836 5.876 potential_pw2rs 107 12.3 0.032 0.033 5.866 5.867 make_images_data 3932 15.4 0.048 0.049 5.766 5.774 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.116 4.246 build_core_ppl_forces 11 5.9 3.978 4.087 3.978 4.087 wfi_extrapolate 11 7.9 0.001 0.001 3.951 3.951 mp_alltoall_z22v 1081 15.6 3.833 3.915 3.833 3.915 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.849 3.902 dbcsr_complete_redistribute 317 12.2 1.376 1.381 3.586 3.867 ot_diis_step 96 11.5 0.005 0.005 3.768 3.768 dbcsr_mm_accdrv_process 8450 16.1 1.000 1.304 3.615 3.668 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.562 3.562 mp_waitall_1 55487 16.8 3.286 3.374 3.286 3.374 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.346 3.347 apply_single 107 13.6 0.001 0.001 3.346 3.347 qs_create_task_list 11 7.9 0.000 0.000 3.243 3.319 generate_qs_task_list 11 8.9 1.426 1.438 3.243 3.319 calculate_dm_sparse 107 9.5 0.001 0.001 3.059 3.066 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.898 2.898 qs_ot_get_p 107 10.4 0.001 0.001 2.872 2.880 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.778 2.808 multiply_cannon_sync_h2d 3932 15.4 2.800 2.802 2.800 2.802 transfer_rs2pw 439 10.6 0.007 0.007 2.427 2.565 calculate_first_density_matrix 1 7.0 0.000 0.000 2.438 2.438 yz_to_x 546 14.1 0.410 0.415 2.372 2.413 pw_poisson_solve 107 10.3 0.002 0.002 2.387 2.390 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.354 2.358 x_to_yz 535 15.2 0.443 0.445 2.314 2.349 jit_kernel_multiply 11 15.4 2.072 2.330 2.072 2.330 cp_fm_cholesky_invert 11 10.9 2.238 2.238 2.238 2.238 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.176 2.201 transfer_rs2pw_140 118 11.5 1.464 1.491 2.024 2.179 copy_fm_to_dbcsr 170 11.1 0.001 0.001 1.823 2.090 build_core_ppl 11 7.9 2.002 2.045 2.002 2.045 pw_gpu_fg 546 14.1 2.015 2.029 2.015 2.029 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.912, 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=65.93, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.465, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.377, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.329, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.978, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.833, 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 0.044 0.046 238.334 238.335 qs_mol_dyn_low 1 2.0 0.004 0.005 237.630 237.635 qs_forces 11 3.9 0.002 0.002 237.579 237.581 qs_energies 11 4.9 0.001 0.001 206.236 206.237 velocity_verlet 10 3.0 0.001 0.002 186.616 186.633 scf_env_do_scf 11 5.9 0.001 0.002 184.282 184.284 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 160.456 160.457 rebuild_ks_matrix 117 8.5 0.001 0.001 119.414 119.416 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.019 119.414 119.415 qs_ks_update_qs_env 120 7.8 0.001 0.001 105.773 105.776 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 70.040 70.070 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.430 66.482 qs_vxc_create 117 10.5 0.002 0.002 66.184 66.189 xc_vxc_pw_create 117 11.5 1.471 1.489 66.182 66.187 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.545 61.556 calculate_rho_elec 117 8.9 1.227 1.231 61.544 61.555 grid_collocate_task_list 117 9.9 41.797 41.843 41.797 41.843 sum_up_and_integrate 117 10.5 0.003 0.003 38.954 39.013 xc_pw_derive 702 13.5 0.008 0.008 38.941 39.001 integrate_v_rspace 117 11.5 0.212 0.212 38.770 38.829 xc_rho_set_and_dset_create 117 12.5 0.928 0.934 38.335 38.365 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.664 10.676 37.389 37.406 pw_gpu_r3dc1d_3d_ps 947 14.5 9.600 9.656 32.593 32.640 grid_integrate_task_list 117 12.5 27.611 27.662 27.611 27.662 xc_pw_divergence 117 12.5 0.005 0.005 25.986 26.018 init_scf_loop 14 6.8 0.001 0.001 23.759 23.759 dbcsr_multiply_generic 2035 12.5 0.138 0.139 19.175 19.232 density_rs2pw 117 9.9 0.008 0.009 18.485 18.547 mp_alltoall_z22v 2000 16.9 18.317 18.497 18.317 18.497 xc_functional_eval 117 13.5 0.002 0.002 17.277 17.309 pbe_lda_eval 117 14.5 17.276 17.307 17.276 17.307 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.728 16.916 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.420 14.421 qs_scf_new_mos 106 7.8 0.001 0.001 13.309 13.311 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.308 13.310 x_to_yz 1053 16.2 2.452 2.452 12.216 12.287 ot_scf_mini 106 9.8 0.003 0.003 11.899 11.902 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.764 11.764 potential_pw2rs 117 12.5 0.057 0.057 10.946 10.955 yz_to_x 947 15.5 1.820 1.820 10.373 10.481 multiply_cannon 2035 13.5 0.296 0.299 10.181 10.187 init_scf_run 11 5.9 0.000 0.000 9.707 9.708 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.707 9.707 multiply_cannon_loop 2035 14.5 0.228 0.228 9.206 9.207 prepare_preconditioner 14 7.8 0.000 0.000 8.967 8.968 make_preconditioner 14 8.8 0.000 0.000 8.967 8.968 build_core_ppl_forces 11 5.9 8.612 8.810 8.612 8.810 pw_gpu_sf 1053 16.2 8.417 8.432 8.417 8.432 pw_gpu_fg 947 15.5 7.842 7.873 7.842 7.873 make_m2s 4070 13.5 0.042 0.042 7.502 7.503 make_images 4070 14.5 1.045 1.046 7.324 7.324 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.189 7.233 ot_mini 106 10.8 0.001 0.001 7.199 7.200 wfi_extrapolate 11 7.9 0.001 0.001 6.988 6.988 pw_gpu_ffc 1053 16.2 6.072 6.135 6.072 6.135 multiply_cannon_multrec 4070 15.5 1.723 1.725 5.286 5.311 build_kinetic_matrix_low 22 6.9 5.128 5.148 5.215 5.236 build_overlap_matrix_low 22 6.9 5.099 5.099 5.174 5.175 pw_gpu_cff 947 15.5 4.714 4.750 4.714 4.750 pw_poisson_solve 117 10.5 0.003 0.003 4.681 4.683 make_full_single_inverse 14 9.8 0.002 0.002 4.681 4.683 qs_ot_get_derivative 106 11.8 0.001 0.001 4.438 4.443 transfer_rs2pw 479 10.8 0.009 0.009 4.295 4.396 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.219 4.247 pw_derive 1053 13.8 4.019 4.023 4.019 4.023 make_images_data 4070 15.5 0.051 0.052 3.903 3.904 hybrid_alltoall_any 4213 16.4 2.737 2.743 3.892 3.895 transfer_rs2pw_200 128 11.7 2.657 2.692 3.572 3.677 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.507 3.658 mp_waitall_1 57459 16.9 3.407 3.490 3.407 3.490 build_core_ppl 11 7.9 3.285 3.336 3.285 3.336 dbcsr_mm_accdrv_process 9388 16.2 0.474 0.476 3.305 3.328 transfer_pw2rs 479 13.4 0.006 0.006 3.065 3.069 qs_create_task_list 11 7.9 0.000 0.000 2.911 2.928 generate_qs_task_list 11 8.9 1.343 1.347 2.911 2.928 ot_diis_step 106 11.8 0.005 0.005 2.738 2.738 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.658 2.658 pw_copy 1755 13.0 2.648 2.650 2.648 2.650 fft_wrap_pw1pw2_70 234 13.2 0.001 0.002 2.618 2.639 dbcsr_sym_matrix_vector_mult 1269 12.5 0.035 0.035 2.627 2.627 dbcsr_complete_redistribute 323 11.8 1.024 1.066 2.277 2.470 transfer_pw2rs_200 128 14.1 1.592 1.601 2.459 2.461 gev_build_subspace 23 11.5 0.009 0.010 2.455 2.455 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.439 2.443 calculate_dm_sparse 117 9.7 0.001 0.001 2.382 2.388 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.333 2.343 apply_single 120 13.8 0.001 0.001 2.333 2.343 jit_kernel_multiply 12 15.0 2.314 2.336 2.314 2.336 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.260 2.273 2.266 2.278 pw_poisson_set 118 11.5 0.004 0.004 2.108 2.111 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.025 2.030 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.923 1.924 calculate_first_density_matrix 1 7.0 0.000 0.000 1.903 1.903 multiply_cannon_sync_h2d 4070 15.5 1.838 1.888 1.838 1.888 pw_integral_ab_c1d_c1d_gs 117 11.5 1.812 1.815 1.832 1.834 qs_ot_get_p 120 10.5 0.001 0.001 1.661 1.664 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.543 1.590 pw_axpy 1170 12.0 1.578 1.582 1.578 1.582 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.365 1.520 dbcsr_special_finalize 6105 15.5 0.031 0.032 1.453 1.456 multiply_cannon_metrocomm1 4070 15.5 0.011 0.012 1.303 1.377 dbcsr_merge_single_wm 4070 16.5 0.126 0.128 1.345 1.347 cp_fm_cholesky_invert 14 10.8 1.318 1.318 1.318 1.318 calculate_rho_core 11 7.9 0.162 0.162 1.257 1.300 dbcsr_dot 1125 12.2 1.172 1.178 1.252 1.268 grid_create_task_list 11 9.9 1.252 1.256 1.252 1.256 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.207 1.208 mp_sendrecv_dv 479 12.8 1.134 1.200 1.134 1.200 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.019 1.060 dbcsr_sort_data 4070 17.5 0.946 0.949 0.946 0.949 dbcsr_finalize 4628 13.9 0.058 0.058 0.889 0.930 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.778 0.929 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.825 0.827 dbcsr_merge_all 4098 15.1 0.172 0.174 0.784 0.825 dbcsr_copy 7812 13.3 0.196 0.196 0.779 0.782 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.777 0.779 calculate_ptrace_kp 234 9.5 0.001 0.001 0.777 0.778 build_core_ppnl_forces 11 5.9 0.769 0.774 0.769 0.774 mp_alltoall_d11v 1899 13.8 0.746 0.761 0.746 0.761 qs_ot_p2m_diag 19 11.0 0.035 0.036 0.756 0.757 cp_fm_cholesky_decompose 28 10.5 0.690 0.731 0.690 0.731 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.687 0.688 make_images_pack 4070 15.5 0.666 0.668 0.679 0.680 cp_fm_uplo_to_full 47 13.4 0.512 0.668 0.512 0.668 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.632 0.632 qs_init_subsys 1 2.0 0.001 0.001 0.622 0.622 qs_env_setup 1 3.0 0.000 0.000 0.614 0.615 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.614 0.615 pw_env_rebuild 1 5.0 0.000 0.000 0.614 0.615 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.598 0.599 cp_fm_diag_elpa_base 19 14.0 0.588 0.590 0.598 0.598 pw_grid_setup 4 6.0 0.000 0.000 0.589 0.590 pw_grid_setup_internal 4 7.0 0.006 0.007 0.578 0.580 mp_sum_d 3821 11.6 0.418 0.567 0.418 0.567 transfer_rs2pw_70 117 11.9 0.390 0.391 0.561 0.565 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.556 make_basis_sm 14 9.3 0.001 0.001 0.552 0.553 dbcsr_copy_into_existing 22 7.9 0.530 0.533 0.530 0.533 pw_zero 585 13.0 0.531 0.532 0.531 0.532 dbcsr_mm_accdrv_process_sort 9388 17.2 0.517 0.521 0.517 0.521 acc_transpose_blocks 4070 15.5 0.020 0.020 0.502 0.503 transfer_pw2rs_70 117 14.5 0.309 0.309 0.470 0.472 pw_grid_sort 4 8.0 0.339 0.343 0.461 0.467 dbcsr_sort_indices 10929 16.5 0.433 0.433 0.433 0.433 calculate_ecore_overlap 22 5.9 0.001 0.001 0.217 0.423 compute_matrix_w 11 5.9 0.000 0.000 0.398 0.399 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.397 0.399 ot_scf_init 14 7.8 0.002 0.002 0.393 0.394 reorthogonalize_vectors 10 9.0 0.000 0.000 0.392 0.392 mp_sum_l 6134 13.5 0.344 0.389 0.344 0.389 dbcsr_data_copy_aa2 2343 15.5 0.379 0.388 0.379 0.388 dbcsr_desymmetrize_deep 143 11.8 0.124 0.125 0.363 0.364 parallel_gemm_fm_cosma 96 8.9 0.361 0.363 0.361 0.363 mp_alltoall_i22 633 13.6 0.207 0.355 0.207 0.355 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.218 0.219 0.334 0.336 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.328 0.328 dbcsr_add_d 1795 13.1 0.003 0.003 0.314 0.314 dbcsr_add_anytype 1795 14.1 0.170 0.172 0.311 0.311 pw_scale 468 12.0 0.303 0.305 0.303 0.305 distribute_tasks 11 9.9 0.302 0.304 0.302 0.304 integrate_v_core_rspace 11 7.9 0.069 0.070 0.297 0.299 setup_rec_index_2d 4070 14.5 0.279 0.281 0.279 0.281 multiply_cannon_multrec_finali 2035 16.5 0.004 0.004 0.259 0.261 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.258 0.259 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.255 0.257 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.243 0.253 0.254 pw_multiply_with 117 11.5 0.248 0.249 0.248 0.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=238.334, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=122.66900000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.797, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.611, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.317, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.276, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.664, 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 0.189 0.191 950.009 950.009 qs_mol_dyn_low 1 2.0 0.004 0.004 947.689 947.692 qs_forces 11 3.9 0.002 0.002 947.641 947.642 qs_energies 11 4.9 0.001 0.001 816.565 816.565 scf_env_do_scf 11 5.9 0.001 0.002 776.149 776.149 velocity_verlet 10 3.0 0.001 0.002 759.450 759.467 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 699.172 699.173 rebuild_ks_matrix 117 8.5 0.001 0.001 656.256 656.265 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 656.255 656.264 qs_ks_update_qs_env 119 7.8 0.001 0.001 539.401 539.408 fft_wrap_pw1pw2 3053 12.6 0.071 0.072 428.556 429.768 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 410.916 412.093 qs_vxc_create 117 10.5 0.002 0.002 387.008 387.035 xc_vxc_pw_create 117 11.5 4.643 4.645 387.006 387.033 xc_rho_set_and_dset_create 117 12.5 5.961 5.966 259.995 261.118 qs_rho_update_rho_low 117 7.9 0.001 0.001 236.841 236.847 calculate_rho_elec 234 8.9 6.731 6.739 236.840 236.846 sum_up_and_integrate 117 10.5 0.005 0.005 215.921 216.495 integrate_v_rspace 234 11.5 0.422 0.422 215.071 215.645 pw_gpu_c1dr3d_3d_ps 1521 15.1 119.241 119.252 215.149 215.215 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.914 120.957 213.319 214.464 xc_pw_derive 702 13.5 0.011 0.011 183.974 184.949 density_rs2pw 234 9.9 0.019 0.019 163.767 164.241 xc_functional_eval 234 13.5 0.004 0.004 158.190 159.324 libxc_lda_eval 234 14.5 158.180 159.314 158.186 159.321 xc_pw_divergence 117 12.5 0.006 0.006 121.104 122.103 grid_integrate_task_list 234 12.5 118.247 119.009 118.247 119.009 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 117.610 117.610 potential_pw2rs 234 12.5 0.282 0.283 96.401 96.589 init_scf_loop 13 6.8 0.000 0.000 76.908 76.908 mp_alltoall_z22v 3053 16.6 71.489 72.902 71.489 72.902 grid_collocate_task_list 234 9.9 66.219 66.693 66.219 66.693 yz_to_x 1532 15.1 7.612 7.617 44.404 45.641 x_to_yz 1521 16.1 9.022 9.024 43.719 43.888 transfer_rs2pw 947 10.9 0.020 0.020 35.756 36.302 pw_gpu_sf 1521 16.1 32.009 32.050 32.009 32.050 transfer_rs2pw_400 245 11.8 25.555 25.585 31.221 31.740 pw_gpu_fg 1532 15.1 30.421 30.457 30.421 30.457 transfer_pw2rs 947 13.5 0.016 0.016 29.137 29.138 init_scf_run 11 5.9 0.000 0.000 26.385 26.385 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.384 26.384 transfer_pw2rs_400 245 14.3 20.794 20.821 25.879 25.885 wfi_extrapolate 11 7.9 0.002 0.002 21.977 21.977 dbcsr_multiply_generic 2100 12.6 0.138 0.140 19.803 20.400 pw_gpu_ffc 1521 16.1 20.151 20.201 20.151 20.201 pw_gpu_cff 1532 15.1 17.426 17.438 17.426 17.438 pw_poisson_solve 117 10.5 0.003 0.003 17.251 17.253 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.868 13.904 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.543 13.543 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.293 13.460 qs_scf_new_mos 106 7.8 0.001 0.001 13.310 13.320 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.309 13.319 pw_derive 1053 13.8 12.085 12.098 12.085 12.098 ot_scf_mini 106 9.8 0.003 0.003 11.918 11.925 multiply_cannon 2100 13.6 0.299 0.305 10.231 10.277 multiply_cannon_loop 2100 14.6 0.234 0.235 9.257 9.284 pw_copy 2223 13.1 9.019 9.019 9.019 9.019 prepare_preconditioner 13 7.8 0.000 0.000 8.657 8.661 make_preconditioner 13 8.8 0.000 0.000 8.657 8.661 mp_waitall_1 59747 17.0 8.520 8.572 8.520 8.572 pw_integral_ab_c1d_c1d_gs 117 11.5 8.065 8.091 8.336 8.341 make_m2s 4200 13.6 0.040 0.040 7.433 7.448 mp_sendrecv_dv 947 12.9 6.844 7.341 6.844 7.341 make_images 4200 14.6 1.047 1.050 7.258 7.271 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.253 7.262 ot_mini 106 10.8 0.001 0.001 7.241 7.248 pw_poisson_set 118 11.5 0.005 0.005 6.633 6.635 build_core_ppl_forces 11 5.9 6.216 6.376 6.216 6.376 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.920 5.982 pw_axpy 1638 11.7 5.871 5.883 5.871 5.883 multiply_cannon_multrec 4200 15.6 1.795 1.797 5.386 5.387 calculate_rho_core 11 7.9 0.446 0.448 4.949 5.020 build_kinetic_matrix_low 22 6.9 4.448 4.463 4.526 4.541 qs_ot_get_derivative 106 11.8 0.001 0.002 4.504 4.509 build_overlap_matrix_low 22 6.9 4.421 4.428 4.490 4.496 make_full_single_inverse 13 9.8 0.002 0.002 4.394 4.395 transfer_rs2pw_140 234 11.9 2.886 2.906 3.831 3.876 hybrid_alltoall_any 4338 16.5 2.694 2.698 3.863 3.867 make_images_data 4200 15.6 0.050 0.051 3.857 3.862 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.471 3.609 dbcsr_mm_accdrv_process 9484 16.3 0.610 0.911 3.336 3.341 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.839 2.858 ot_diis_step 106 11.8 0.005 0.005 2.714 2.714 transfer_pw2rs_140 234 14.5 1.701 1.713 2.627 2.631 build_core_ppl 11 7.9 2.506 2.554 2.506 2.554 jit_kernel_multiply 13 15.1 2.205 2.497 2.205 2.497 dbcsr_complete_redistribute 312 11.8 1.081 1.086 2.334 2.485 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.452 2.453 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.422 2.423 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 2.418 2.418 calculate_dm_sparse 117 9.7 0.001 0.001 2.358 2.362 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.281 2.291 apply_single 119 13.8 0.001 0.001 2.280 2.290 gev_build_subspace 22 11.5 0.009 0.009 2.265 2.265 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.144 2.149 qs_create_task_list 11 7.9 0.000 0.000 2.069 2.135 generate_qs_task_list 11 8.9 0.900 0.912 2.069 2.135 pw_zero 702 12.6 2.123 2.131 2.123 2.131 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.103 2.113 2.108 2.118 qs_init_subsys 1 2.0 0.001 0.001 2.054 2.054 qs_env_setup 1 3.0 0.000 0.000 2.046 2.048 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.046 2.047 pw_env_rebuild 1 5.0 0.000 0.000 2.046 2.047 pw_grid_setup 4 6.0 0.000 0.000 1.982 1.983 pw_grid_setup_internal 4 7.0 0.020 0.021 1.950 1.952 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.917 1.918 multiply_cannon_sync_h2d 4200 15.6 1.808 1.902 1.808 1.902 calculate_first_density_matrix 1 7.0 0.000 0.000 1.887 1.887 copy_dbcsr_to_fm 138 10.8 0.003 0.003 1.707 1.726 qs_ot_get_p 119 10.6 0.001 0.001 1.657 1.662 pw_grid_sort 4 8.0 1.170 1.201 1.575 1.610 mp_sum_l 6329 13.5 1.020 1.572 1.020 1.572 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.360 1.498 dbcsr_special_finalize 6300 15.6 0.033 0.033 1.435 1.440 mp_sum_d 3885 11.5 1.023 1.412 1.023 1.412 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.275 1.340 dbcsr_merge_single_wm 4200 16.6 0.124 0.127 1.326 1.329 integrate_v_core_rspace 11 7.9 0.153 0.154 1.325 1.329 dbcsr_dot 1134 12.2 1.156 1.157 1.227 1.237 cp_fm_cholesky_invert 13 10.8 1.218 1.218 1.218 1.218 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.197 1.213 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.206 1.206 pw_scale 585 11.9 1.086 1.087 1.086 1.087 grid_create_task_list 11 9.9 0.939 0.971 0.939 0.971 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=950.009, 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=361.938, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=158.18, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.914, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=119.241, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=118.247, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.489, 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 0.020 0.023 104.986 104.986 qs_energies 1 2.0 0.000 0.000 104.638 104.640 mp2_main 1 3.0 0.000 0.000 97.768 97.771 mp2_gpw_main 1 4.0 0.000 0.000 95.967 95.970 rpa_ri_compute_en 1 5.0 0.000 0.000 88.889 88.892 rpa_num_int 1 6.0 0.001 0.001 88.880 88.883 dbt_total 2336 9.6 0.021 0.021 70.531 70.533 compute_mat_P_omega 1 7.0 0.001 0.002 68.857 68.859 compute_mat_P_omega_contract 10 8.0 5.195 5.233 68.545 68.560 dbt_contract 787 11.0 0.048 0.048 46.258 46.264 dbt_tas_total 1149 12.2 0.134 0.135 36.235 36.236 dbt_tas_multiply 807 12.1 0.003 0.003 35.503 35.504 dbt_tas_dbm 807 14.1 0.005 0.005 27.694 27.694 dbm_multiply 807 16.1 26.318 26.483 26.318 26.483 dbt_copy 1107 10.7 0.071 0.071 24.465 24.624 compute_mat_P_omega_calc_M_occ 250 9.0 5.191 5.244 23.964 23.965 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.774 18.014 dbt_reshape 594 11.8 6.625 6.841 16.207 16.266 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.075 15.076 compute_QP_energies 1 7.0 0.000 0.000 13.384 13.384 compute_self_energy_cubic_gw 1 8.0 0.113 0.115 13.384 13.384 dbt_tas_reserve_blocks_index 3266 14.3 0.644 0.650 10.735 10.743 dbm_reserve_blocks 3634 15.3 10.443 10.458 10.443 10.458 dbt_crop 1042 12.0 6.554 6.655 8.813 8.954 dbt_reserve_blocks_index 2347 13.0 0.311 0.311 8.927 8.933 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.883 8.883 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.725 8.755 mp_waitall_2 2656 15.9 7.693 7.752 7.693 7.752 dbt_tas_mm_2 251 15.0 0.003 0.003 7.592 7.592 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.067 7.068 dbt_communicate_buffer 594 12.8 0.012 0.012 6.978 7.039 scf_env_do_scf 1 3.0 0.000 0.000 6.294 6.294 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.294 6.294 contract_cubic_gw 21 9.0 0.000 0.000 6.167 6.167 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.468 5.471 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.280 5.295 dbcsr_multiply_generic 30 8.1 0.002 0.003 5.076 5.105 multiply_cannon 30 9.1 0.005 0.006 4.886 4.912 multiply_cannon_loop 30 10.1 0.004 0.004 4.831 4.857 dbt_tas_copy 511 11.5 2.490 2.529 4.398 4.436 multiply_cannon_multrec 60 11.1 0.143 0.152 4.228 4.240 dbcsr_mm_accdrv_process 328 12.3 0.041 0.042 3.926 3.939 jit_kernel_multiply 18 11.7 3.878 3.891 3.878 3.891 qs_scf_new_mos 17 5.0 0.000 0.000 3.320 3.349 trace_sigma_gw 21 9.0 0.424 0.428 2.940 2.940 mp_sync 8688 11.6 2.648 2.914 2.648 2.914 get_2c_integrals 1 6.0 0.000 0.000 2.756 2.756 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.514 2.514 dbt_split_copyback 70 10.6 1.100 1.124 2.468 2.510 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.468 2.470 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.438 2.440 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.228 2.296 2.440 rebuild_ks_matrix 17 6.0 0.000 0.000 2.431 2.433 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.370 2.379 dbm_copy 1614 15.1 2.336 2.346 2.336 2.346 compute_W_cubic_GW 10 7.0 0.004 0.004 2.252 2.254 parallel_gemm_fm_cosma 105 8.4 2.207 2.221 2.207 2.221 build_3c_integrals 5 6.0 1.431 1.469 2.006 2.150 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=104.986, 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=47.353, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.318, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.443, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.693, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.625, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.554, 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 0.025 206.349 206.349 qs_forces 1 2.0 0.000 0.000 205.905 205.905 rebuild_ks_matrix 7 6.6 0.000 0.000 201.656 201.657 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 201.656 201.657 hfx_ks_matrix 7 8.6 0.000 0.000 197.834 197.835 dbt_total 849 11.0 0.009 0.009 147.629 147.629 hfx_ri_update_ks 7 9.6 0.000 0.000 112.338 112.339 hfx_ri_update_ks_Pmat 7 10.6 22.892 22.919 112.334 112.334 qs_energies 1 3.0 0.000 0.000 107.681 107.681 scf_env_do_scf 1 4.0 0.000 0.000 105.587 105.588 qs_ks_update_qs_env 8 6.0 0.000 0.000 103.479 103.479 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.185 98.185 hfx_ri_update_forces 1 7.0 1.038 1.046 85.493 85.494 dbt_contract 207 12.4 0.052 0.053 83.955 83.955 dbt_tas_total 369 13.4 0.075 0.076 68.943 68.943 dbt_tas_multiply 216 13.5 0.001 0.001 66.098 66.098 dbt_copy 423 11.8 0.048 0.049 58.862 59.036 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.847 54.847 dbt_tas_dbm 216 15.5 0.002 0.002 52.231 52.231 init_scf_loop 2 5.0 0.000 0.000 50.739 50.739 dbm_multiply 216 17.5 49.194 49.643 49.194 49.643 hfx_ri_forces_Pmat_3c 1 8.0 3.410 3.434 47.613 47.636 dbt_reshape 175 13.2 19.417 19.519 44.186 44.471 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.342 32.342 precalc_derivatives 1 8.0 2.059 2.104 31.879 31.881 mp_waitall_2 1022 16.5 22.540 22.606 22.540 22.606 dbt_tas_mm_2 91 16.5 0.001 0.001 22.026 22.026 dbt_tas_reserve_blocks_index 1323 15.4 1.672 1.697 19.159 19.165 dbt_communicate_buffer 175 14.2 0.004 0.005 18.774 18.815 dbm_reserve_blocks 1491 16.3 18.213 18.244 18.213 18.244 dbt_crop 372 13.7 13.510 13.563 17.533 17.660 build_3c_derivatives 3 9.0 2.950 3.119 16.908 16.917 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.432 16.697 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.072 16.072 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.002 16.002 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.487 15.487 dbt_reserve_blocks_index 889 14.5 0.612 0.626 15.329 15.436 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.047 15.148 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.251 11.566 dbt_tas_copy 248 12.5 4.778 4.797 8.935 9.051 mp_sync 2901 12.8 6.672 7.244 6.672 7.244 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.283 5.283 dbt_tas_replicate 168 15.1 2.231 2.240 4.999 5.044 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.544 4.545 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.621 1.632 4.337 4.348 dbt_tas_reserve_blocks_templat 266 13.6 0.106 0.110 4.224 4.318 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=206.349, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=74.09299999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.194, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.892, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.54, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.417, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.213, 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 0.010 104.729 104.729 qs_energies 1 2.0 0.000 0.000 104.547 104.547 mp2_main 1 3.0 0.000 0.000 97.370 97.370 mp2_gpw_main 1 4.0 0.001 0.001 96.987 96.987 mp2_ri_gpw_compute_in 1 5.0 0.537 0.538 53.544 53.554 mp2_ri_gpw_compute_in_loop 1 6.0 0.012 0.012 45.601 45.613 mp2_ri_gpw_compute_en 1 5.0 0.092 0.092 43.380 43.390 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.867 12.868 40.787 40.789 dbcsr_multiply_generic 2666 8.0 0.161 0.163 22.837 23.257 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 21.499 21.918 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 18.410 18.809 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.721 0.723 16.239 16.275 local_gemm 1040 8.0 15.518 15.555 15.518 15.555 make_m2s 5332 9.0 0.053 0.054 12.510 12.569 make_images 5332 10.0 2.331 2.362 12.323 12.382 integrate_v_rspace 1338 8.0 1.061 1.069 10.518 10.728 multiply_cannon 2666 9.0 0.401 0.403 9.670 10.032 multiply_cannon_loop 2666 10.0 0.186 0.189 8.560 8.923 hybrid_alltoall_any 6683 11.6 8.162 8.193 8.435 8.466 make_images_data 5332 11.0 0.065 0.066 8.340 8.371 grid_integrate_task_list 1338 9.0 8.156 8.366 8.156 8.366 fft_wrap_pw1pw2 26668 10.4 0.137 0.138 7.468 7.591 get_2c_integrals 1 6.0 0.005 0.005 7.397 7.407 collocate_function 1328 8.0 4.861 4.896 6.806 6.989 compute_2c_integrals 1 7.0 0.007 0.008 6.853 6.854 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.710 6.754 mp2_eri_2c_integrate_gpw 1 9.0 2.030 2.076 6.697 6.732 scf_env_do_scf 1 3.0 0.000 0.000 6.280 6.282 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.280 6.282 mp2_ri_gpw_compute_en_comm 221 7.0 1.005 1.012 5.623 5.670 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.579 3.588 5.413 5.414 mp2_ri_gpw_compute_en_ener 1040 7.0 4.901 4.912 4.901 4.912 qs_scf_new_mos 10 5.0 0.000 0.000 4.725 4.727 multiply_cannon_multrec 2676 11.0 1.965 1.981 4.642 4.655 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.022 4.298 4.459 pw_gpu_r3dc1d_3d 13282 12.2 3.637 3.764 3.637 3.764 mp_sendrecv_dm3 442 8.0 3.607 3.644 3.607 3.644 eigensolver 11 5.8 0.001 0.002 2.989 2.991 potential_pw2rs 2666 10.0 0.097 0.098 2.619 2.629 pw_gpu_c1dr3d_3d 13280 12.7 2.594 2.599 2.594 2.599 dbcsr_mm_accdrv_process 5392 12.0 0.831 1.432 2.443 2.448 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.363 2.363 cp_fm_diag_elpa_base 11 7.8 2.274 2.292 2.362 2.362 copy_dbcsr_to_fm 1351 8.0 0.033 0.033 2.271 2.282 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.020 2.225 2.266 collocate_single_gaussian 1328 10.0 0.094 0.096 2.215 2.239 replicate_iaK_2intgroup 1 6.0 2.072 2.075 2.212 2.216 fill_local_i_aL 884 7.5 2.168 2.171 2.168 2.171 multiply_cannon_sync_h2d 2676 11.0 1.778 2.116 1.778 2.116 jit_kernel_multiply 8 13.0 1.502 2.102 1.502 2.102 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.085 2.102 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.729, 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=55.125, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.518, 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=12.867, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.162, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.156, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=4.901, 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 0.080 0.082 205.714 205.716 qs_energies 1 2.0 0.000 0.000 204.661 204.662 scf_env_do_scf 1 3.0 0.000 0.000 190.811 190.812 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 190.810 190.812 qs_ks_update_qs_env 15 5.0 0.000 0.000 97.124 97.141 rebuild_ks_matrix 15 6.0 0.000 0.000 96.917 96.934 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 96.917 96.934 qs_vxc_create 15 8.0 0.032 0.064 60.557 60.571 qs_scf_new_mos 15 5.0 0.000 0.001 53.333 53.386 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 52.774 52.899 calculate_dispersion_nonloc 15 9.0 10.922 10.952 52.054 52.100 eigensolver 15 6.0 0.002 0.002 43.587 43.740 qs_rho_update_rho_low 16 5.0 0.000 0.000 38.346 38.347 calculate_rho_elec 16 6.0 0.178 0.180 38.346 38.346 sum_up_and_integrate 15 8.0 0.000 0.000 34.841 34.871 integrate_v_rspace 15 9.0 0.048 0.048 34.816 34.847 grid_integrate_task_list 15 10.0 27.841 27.857 27.841 27.857 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.525 27.630 pw_gpu_c1dr3d_3d_ps 585 12.1 5.551 5.682 27.496 27.498 grid_collocate_task_list 16 7.0 26.718 26.750 26.718 26.750 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.403 26.407 cp_fm_diag_elpa_base 15 8.0 24.498 25.102 26.397 26.398 pw_gpu_r3dc1d_3d_ps 501 11.9 4.823 5.076 25.245 25.372 cp_fm_cholesky_restore 45 7.0 15.135 15.887 15.135 15.887 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.024 13.075 density_rs2pw 16 7.0 0.001 0.001 11.417 11.419 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.979 9.979 mp_alltoall_z22v 1086 14.0 9.375 9.757 9.375 9.757 vdW_energy 15 10.0 9.550 9.639 9.550 9.639 pw_gpu_ffc 585 13.1 8.974 8.997 8.974 8.997 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.427 8.604 pw_gpu_cff 501 12.9 8.531 8.577 8.531 8.577 xc_vxc_pw_create 15 9.0 0.178 0.180 8.471 8.471 pw_gpu_sf 585 13.1 6.915 6.970 6.915 6.970 potential_pw2rs 15 10.0 0.007 0.007 6.927 6.942 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.739 6.794 pw_gpu_fg 501 12.9 6.630 6.651 6.630 6.651 x_to_yz 585 13.1 0.997 1.009 6.021 6.072 dbcsr_complete_redistribute 46 8.3 1.787 1.892 5.802 5.931 yz_to_x 501 12.9 0.855 0.862 5.207 5.520 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.483 5.484 cp_fm_uplo_to_full 30 8.0 3.946 5.144 3.946 5.144 xc_pw_derive 90 11.0 0.001 0.001 5.000 5.000 xc_rho_set_and_dset_create 15 10.0 0.130 0.131 4.856 4.873 build_core_ppnl 1 5.0 4.715 4.798 4.715 4.798 gspace_mixing 14 5.0 0.131 0.133 4.178 4.178 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=205.714, 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=100.6, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=27.841, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=26.718, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.498, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.135, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.922, 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 2.183 2.255 164.981 164.982 qs_energies 1 2.0 0.000 0.000 162.647 162.648 ls_scf 1 3.0 0.000 0.000 155.573 155.574 ls_scf_main 1 4.0 0.001 0.001 143.787 143.788 density_matrix_trs4 5 5.0 0.003 0.003 114.368 114.388 dbcsr_multiply_generic 95 6.2 0.163 0.164 98.881 98.919 multiply_cannon 95 7.2 1.716 1.760 69.653 69.692 multiply_cannon_loop 95 8.2 0.173 0.173 58.668 58.757 multiply_cannon_multrec 190 9.2 44.689 44.829 50.093 50.224 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.211 27.243 make_m2s 190 7.2 0.014 0.014 24.833 24.844 make_images 190 8.2 5.608 5.831 24.283 24.295 matrix_ls_to_qs 5 6.0 0.000 0.000 18.262 18.464 dbcsr_complete_redistribute 11 7.5 11.597 11.795 16.039 16.301 matrix_decluster 5 7.0 0.000 0.000 14.488 14.745 arnoldi_extremal 6 6.2 0.000 0.000 11.745 11.745 arnoldi_normal_ev 6 7.2 0.005 0.005 11.744 11.745 build_subspace 12 8.2 0.032 0.032 11.513 11.513 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.942 11.112 dbcsr_matrix_vector_mult 310 9.0 0.074 0.074 10.428 10.688 make_images_data 190 9.2 0.006 0.006 10.321 10.548 rebuild_ks_matrix 6 7.2 0.000 0.000 10.524 10.528 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.524 10.528 build_dftb_coulomb 6 9.2 0.791 0.803 10.232 10.236 dbcsr_matrix_vector_mult_local 310 10.0 9.946 10.206 9.949 10.210 hybrid_alltoall_any 201 10.0 6.625 6.749 9.959 10.177 ls_scf_init_scf 1 4.0 0.000 0.000 10.051 10.051 tb_ewald_overlap 6 10.2 9.062 9.076 9.062 9.076 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.015 8.023 calculate_norms 380 9.2 7.909 7.938 7.909 7.938 dbcsr_finalize 277 7.6 0.116 0.127 7.613 7.793 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.228 7.231 dbcsr_merge_all 247 8.6 1.501 1.684 6.997 7.191 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.013 7.014 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.450 6.472 build_neighbor_lists_sab_tbe 1 5.0 6.264 6.285 6.264 6.285 setup_rec_index_2d 190 8.2 4.760 4.796 4.760 4.796 dbcsr_copy 443 8.0 0.935 0.954 4.720 4.757 dbcsr_special_finalize 285 9.2 0.005 0.005 4.670 4.677 dbcsr_add_d 130 6.0 0.001 0.001 4.451 4.645 dbcsr_add_anytype 130 7.0 1.863 1.868 4.450 4.644 dbcsr_data_new 3509 9.3 4.378 4.497 4.378 4.497 dbcsr_sort_indices 643 10.1 4.462 4.473 4.462 4.473 dbcsr_dot 66 6.3 3.820 3.839 4.190 4.420 dbcsr_mm_accdrv_process 8119 10.0 0.434 0.505 4.348 4.364 mp_waitall_1 2666 10.6 3.749 3.837 3.749 3.837 dbcsr_copy_into_existing 5 8.0 3.773 3.828 3.773 3.828 dbcsr_mm_accdrv_process_sort 8119 11.0 3.826 3.827 3.826 3.827 tree_to_linear_d 11 10.5 3.543 3.548 3.543 3.548 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.464 3.489 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.464 3.489 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.435 3.460 dbcsr_mm_accdrv_init 95 11.2 0.250 0.326 3.435 3.459 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=164.981, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=81.77799999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.689, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.597, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.946, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.062, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.909, 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 48.134 48.134 lib_test 1 2.0 0.000 0.000 48.127 48.128 dbcsr_run_tests 3 3.0 0.000 0.000 48.126 48.126 test_multiplies_multiproc 3 4.0 0.001 0.001 37.264 37.275 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.836 28.838 multiply_cannon 9 6.0 0.191 0.192 18.935 19.413 multiply_cannon_loop 9 7.0 0.002 0.003 17.502 17.861 multiply_cannon_multrec 18 8.0 9.363 9.719 16.348 16.686 dbcsr_make_random_matrix 9 4.0 7.526 7.537 10.729 10.740 dbcsr_finalize 27 5.7 0.001 0.001 7.276 7.290 dbcsr_merge_all 18 6.5 3.596 3.614 7.163 7.180 dbcsr_mm_accdrv_process 8199 9.0 1.378 1.543 6.786 6.806 dbcsr_redistribute 9 5.0 3.550 3.560 5.963 5.964 make_m2s 18 6.0 0.001 0.001 5.084 5.085 make_images 18 7.0 0.364 0.369 5.048 5.049 dbcsr_mm_accdrv_process_sort 8199 10.0 4.578 4.582 4.578 4.582 make_images_data 18 8.0 0.001 0.001 2.961 2.964 hybrid_alltoall_any 18 9.0 2.444 2.447 2.920 2.923 mp_alltoall_d11v 27 6.0 2.143 2.146 2.143 2.146 tree_to_linear_d 9 7.0 1.827 1.828 1.827 1.828 dbcsr_data_copy_aa2 18 7.5 1.606 1.607 1.606 1.607 dbcsr_data_release 507 7.7 1.374 1.374 1.374 1.374 dbcsr_data_new 354 7.4 1.016 1.143 1.016 1.143 jit_kernel_multiply 6 10.0 0.831 1.012 0.831 1.012 dbcsr_checksum 6 5.0 0.976 0.979 0.980 0.980 mp_sum_l 61 4.9 0.506 0.970 0.506 0.970 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.505 0.970 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.134, 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=19.521, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.363, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.526, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.578, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.596, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.55, 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 0.048 0.049 206.631 206.631 qs_mol_dyn_low 1 2.0 0.004 0.004 205.095 205.130 qs_forces 6 3.8 0.001 0.001 128.921 128.921 qs_energies 6 4.8 0.000 0.000 121.774 121.774 scf_env_do_scf 6 5.8 0.000 0.000 114.141 114.141 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 105.976 105.977 velocity_verlet 5 3.0 0.003 0.003 97.849 97.900 rebuild_ks_matrix 119 8.1 0.000 0.000 86.906 86.907 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 86.905 86.907 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.017 82.018 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 70.111 70.165 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.269 67.312 qs_vxc_create 119 10.1 0.002 0.002 55.960 55.961 xc_vxc_pw_create 119 11.1 1.521 1.528 55.958 55.959 qmmm_el_coupling 6 3.8 0.000 0.000 41.012 41.013 qmmm_elec_with_gaussian 6 4.8 0.019 0.019 41.006 41.006 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.651 39.705 xc_pw_derive 714 13.1 0.009 0.010 39.234 39.267 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.647 10.683 37.754 37.780 qmmm_elec_gaussian_low_G 6 6.8 34.771 34.945 34.771 34.945 qmmm_forces 6 3.8 0.001 0.002 32.478 32.478 pw_gpu_r3dc1d_3d_ps 964 14.0 9.550 9.582 32.301 32.329 qmmm_forces_with_gaussian 6 4.8 0.022 0.023 31.702 31.971 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.394 30.667 xc_rho_set_and_dset_create 119 12.1 2.391 2.395 27.861 27.901 xc_pw_divergence 119 12.1 0.005 0.005 26.178 26.217 qmmm_forces_gaussian_low_G 6 6.8 25.160 25.430 25.160 25.430 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.036 23.091 calculate_rho_elec 119 8.3 1.091 1.091 23.035 23.090 mp_alltoall_z22v 2059 16.4 17.802 17.960 17.802 17.960 density_rs2pw 119 9.3 0.007 0.007 17.054 17.117 sum_up_and_integrate 119 10.1 0.002 0.002 14.521 14.541 integrate_v_rspace 119 11.1 0.022 0.023 14.341 14.363 dbcsr_multiply_generic 2598 12.3 0.096 0.098 13.901 13.954 multiply_cannon 2598 13.3 0.215 0.218 12.213 12.248 x_to_yz 1095 15.8 2.281 2.282 11.960 12.024 multiply_cannon_loop 2598 14.3 0.242 0.249 11.737 11.773 potential_pw2rs 119 12.1 0.033 0.033 10.359 10.360 yz_to_x 964 15.0 1.793 1.806 9.917 10.024 multiply_cannon_multrec 5196 15.3 4.024 4.079 9.506 9.618 qs_ks_ddapc 119 10.1 0.002 0.002 9.279 9.289 pw_gpu_sf 1095 15.8 8.516 8.521 8.516 8.521 init_scf_loop 6 6.8 0.000 0.000 8.161 8.161 pw_gpu_fg 964 15.0 7.837 7.887 7.837 7.887 qs_scf_new_mos 113 7.2 0.001 0.001 7.337 7.340 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.337 7.339 ot_scf_mini 113 9.2 0.002 0.002 7.049 7.050 pw_gpu_ffc 1095 15.8 6.611 6.614 6.611 6.614 dbcsr_mm_accdrv_process 13992 16.0 0.982 1.444 5.416 5.470 init_scf_run 6 5.8 0.000 0.000 5.436 5.437 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.436 5.436 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.234 5.237 qmmm_forces_with_gaussian_LG 6 7.8 5.234 5.237 5.234 5.237 xc_functional_eval 238 13.1 0.003 0.003 5.173 5.210 ot_mini 113 10.2 0.001 0.001 5.026 5.028 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.880 5.000 qmmm_elec_with_gaussian_LG 6 7.8 4.880 5.000 4.880 5.000 pw_gpu_cff 964 15.0 4.930 4.934 4.930 4.934 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.919 4.919 grid_collocate_task_list 119 9.3 4.852 4.864 4.852 4.864 jit_kernel_multiply 24 14.6 4.388 4.797 4.388 4.797 pw_poisson_solve 125 9.9 0.003 0.003 4.708 4.713 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=206.631, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=108.701, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.771, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.16, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.802, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.647, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.55, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 1ab14886403b ---> 47fac43b97e8 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 64a3119beb78 ---> Removed intermediate container 64a3119beb78 ---> 13d46c1d22b2 Step 46/46 : ENTRYPOINT [] ---> Running in 8cf668bb42bd ---> Removed intermediate container 8cf668bb42bd ---> 77c0fb661bcf [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 77c0fb661bcf 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: 2026-05-07 08:50:22+00:00