StartDate: 2026-07-16 06:22:21+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 39fe4c47c6ffbb58ee35c86b875c1acad04cd37b CommitTime: 2026-07-15 13:48:13 +0200 CommitAuthor: Franz Pöschel CommitSubject: Gauxc object caching (#5340) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=39fe4c47c6ffbb58ee35c86b875c1acad04cd37b SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 423.2MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 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: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb 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 ---> Using cache ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9af7ee0091f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9f81cd9ff682 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 50d2d0f800de Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 1c379957b923 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 0e847d68e766 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> f67f528b2829 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 4dc00bdf0d74 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ad832e47ba65 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 77.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container ad832e47ba65 ---> 9a0599d46b0a Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 30d16237fd6e Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 4e4ce248e414 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 133.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 4e4ce248e414 ---> 6e5673e48555 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> e2da19a1db53 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in d43eda982933 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 450.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container d43eda982933 ---> bc3c790757ca Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 25cfba0a1cef Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 4eaef29d5423 ==================== 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 131.00 seconds. ---> Removed intermediate container 4eaef29d5423 ---> a65c9a6c4ed1 Step 33/46 : WORKDIR /opt/cp2k ---> Running in ebcf7544c98a ---> Removed intermediate container ebcf7544c98a ---> 826135c3d2c3 Step 34/46 : COPY ./src ./src ---> 12492d070d13 Step 35/46 : COPY ./data ./data ---> 2ec8c940d125 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> ba0c55020a92 Step 37/46 : COPY ./cmake ./cmake ---> a93bb8ef47cd Step 38/46 : COPY ./CMakeLists.txt . ---> c066d05886ae Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> f0488a308bde Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1ccdf2915f20 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.1s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1ccdf2915f20 ---> 83e8344f80bf Step 41/46 : COPY ./benchmarks ./benchmarks ---> 01c4299a2927 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> c68684ed5825 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 759a17e251bf Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f489df00043d ============== 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 0.029 0.030 102.241 102.241 qs_mol_dyn_low 1 2.0 0.005 0.005 101.787 101.790 qs_forces 11 3.9 0.002 0.002 101.736 101.736 qs_energies 11 4.9 0.001 0.001 90.241 90.242 scf_env_do_scf 11 5.9 0.001 0.001 74.551 74.551 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 63.448 63.448 velocity_verlet 10 3.0 0.002 0.002 63.268 63.286 rebuild_ks_matrix 119 8.3 0.001 0.001 27.140 27.141 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.139 27.140 dbcsr_multiply_generic 2286 12.5 0.153 0.155 26.260 26.274 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.178 25.178 qs_rho_update_rho_low 119 7.7 0.001 0.001 21.773 21.797 calculate_rho_elec 119 8.7 0.904 0.913 21.772 21.797 qs_scf_new_mos 108 7.5 0.001 0.001 21.475 21.493 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.474 21.492 ot_scf_mini 108 9.5 0.003 0.003 19.498 19.500 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.619 16.658 sum_up_and_integrate 119 10.3 0.003 0.003 14.285 14.324 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.287 14.288 integrate_v_rspace 119 11.3 0.351 0.355 14.192 14.231 multiply_cannon 2286 13.5 0.345 0.345 13.117 13.182 multiply_cannon_loop 2286 14.5 0.272 0.275 11.939 11.965 make_m2s 4572 13.5 0.047 0.048 11.463 11.506 make_images 4572 14.5 1.245 1.291 11.276 11.318 ot_mini 108 10.5 0.001 0.001 11.270 11.270 init_scf_loop 11 6.9 0.000 0.000 11.021 11.021 density_rs2pw 119 9.7 0.008 0.008 10.708 10.853 grid_collocate_task_list 119 9.7 10.129 10.237 10.129 10.237 pw_gpu_r3dc1d_3d_ps 606 13.1 2.276 2.284 8.516 8.527 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.263 8.401 pw_gpu_c1dr3d_3d_ps 595 14.2 2.162 2.177 8.073 8.124 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.060 8.060 prepare_preconditioner 11 7.9 0.000 0.000 7.637 7.643 make_preconditioner 11 8.9 0.000 0.000 7.637 7.643 grid_integrate_task_list 119 12.3 7.460 7.503 7.460 7.503 init_scf_run 11 5.9 0.000 0.000 6.978 6.979 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.978 6.978 hybrid_alltoall_any 4725 16.4 4.931 5.022 6.881 6.924 qs_ot_get_derivative 108 11.5 0.002 0.002 6.838 6.839 make_images_data 4572 15.5 0.061 0.062 6.755 6.792 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.451 6.706 multiply_cannon_multrec 4572 15.5 2.081 2.137 6.503 6.587 potential_pw2rs 119 12.3 0.035 0.035 6.380 6.381 ot_diis_step 108 11.5 0.006 0.006 4.409 4.409 build_core_ppl_forces 11 5.9 4.195 4.296 4.195 4.296 mp_alltoall_z22v 1201 15.6 4.233 4.249 4.233 4.249 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.111 4.169 dbcsr_mm_accdrv_process 9594 16.2 0.820 1.011 4.040 4.062 wfi_extrapolate 11 7.9 0.001 0.001 4.038 4.038 mp_waitall_1 64495 16.9 3.811 3.909 3.811 3.909 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.840 3.842 apply_single 119 13.6 0.001 0.001 3.840 3.841 dbcsr_complete_redistribute 329 12.2 1.306 1.312 3.433 3.693 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.544 3.564 calculate_dm_sparse 119 9.5 0.001 0.001 3.438 3.456 qs_ot_get_p 119 10.4 0.001 0.001 3.399 3.399 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.087 3.088 multiply_cannon_sync_h2d 4572 15.5 3.048 3.087 3.048 3.087 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.815 2.816 jit_kernel_multiply 12 15.7 2.592 2.762 2.592 2.762 transfer_rs2pw 487 10.6 0.009 0.009 2.541 2.731 qs_create_task_list 11 7.9 0.000 0.000 2.673 2.713 generate_qs_task_list 11 8.9 1.235 1.249 2.672 2.713 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.695 2.702 pw_poisson_solve 119 10.3 0.003 0.003 2.626 2.631 yz_to_x 606 14.1 0.449 0.454 2.600 2.608 x_to_yz 595 15.2 0.478 0.480 2.560 2.560 calculate_first_density_matrix 1 7.0 0.000 0.000 2.472 2.473 cp_fm_cholesky_invert 11 10.9 2.366 2.366 2.366 2.366 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.362 2.362 transfer_rs2pw_140 130 11.5 1.432 1.439 2.105 2.298 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.286 2.287 pw_gpu_fg 606 14.1 2.212 2.235 2.212 2.235 qs_ot_p2m_diag 50 11.0 0.090 0.092 2.198 2.199 build_core_ppl 11 7.9 2.132 2.174 2.132 2.174 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.107 2.113 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.241, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.293, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.129, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.46, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.931, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.233, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.195, 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 0.025 0.026 95.747 95.747 qs_mol_dyn_low 1 2.0 0.004 0.005 95.302 95.305 qs_forces 11 3.9 0.002 0.002 95.252 95.252 qs_energies 11 4.9 0.001 0.001 83.612 83.614 scf_env_do_scf 11 5.9 0.001 0.001 67.015 67.015 velocity_verlet 10 3.0 0.001 0.002 60.953 60.971 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.715 55.715 rebuild_ks_matrix 107 8.3 0.001 0.001 25.227 25.230 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.018 25.227 25.229 dbcsr_multiply_generic 1966 12.4 0.136 0.138 24.823 24.862 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.071 23.073 qs_scf_new_mos 96 7.5 0.001 0.001 19.757 19.758 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.756 19.757 ot_scf_mini 96 9.5 0.003 0.003 18.010 18.013 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.675 17.691 calculate_rho_elec 107 8.7 0.812 0.819 17.675 17.690 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.303 15.337 sum_up_and_integrate 107 10.3 0.002 0.003 13.398 13.433 integrate_v_rspace 107 11.3 0.320 0.321 13.312 13.348 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.175 13.229 multiply_cannon 1966 13.4 0.314 0.318 12.366 12.694 make_m2s 3932 13.4 0.041 0.042 10.948 11.289 init_scf_loop 11 6.9 0.000 0.000 11.217 11.217 make_images 3932 14.4 1.182 1.293 10.782 11.122 multiply_cannon_loop 1966 14.4 0.241 0.242 11.075 11.078 ot_mini 96 10.5 0.001 0.001 10.488 10.489 density_rs2pw 107 9.7 0.007 0.007 9.890 10.024 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.086 9.086 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.340 8.468 pw_gpu_r3dc1d_3d_ps 546 13.1 2.192 2.332 7.947 7.957 prepare_preconditioner 11 7.9 0.000 0.000 7.775 7.792 make_preconditioner 11 8.9 0.000 0.000 7.775 7.792 pw_gpu_c1dr3d_3d_ps 535 14.2 1.962 1.992 7.328 7.352 grid_integrate_task_list 107 12.3 7.198 7.234 7.198 7.234 grid_collocate_task_list 107 9.7 6.940 7.040 6.940 7.040 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.628 6.881 init_scf_run 11 5.9 0.000 0.000 6.836 6.837 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.836 6.836 hybrid_alltoall_any 4079 16.3 4.654 4.937 6.667 6.668 make_images_data 3932 15.4 0.054 0.056 6.474 6.494 qs_ot_get_derivative 96 11.5 0.002 0.002 6.232 6.234 multiply_cannon_multrec 3932 15.4 1.818 1.867 6.147 6.170 potential_pw2rs 107 12.3 0.031 0.032 5.794 5.794 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.486 4.650 build_core_ppl_forces 11 5.9 4.273 4.378 4.273 4.378 ot_diis_step 96 11.5 0.005 0.005 4.235 4.235 mp_alltoall_z22v 1081 15.6 4.010 4.187 4.010 4.187 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.137 4.168 dbcsr_mm_accdrv_process 8450 16.1 0.792 0.949 3.988 4.062 mp_waitall_1 55487 16.8 3.686 4.043 3.686 4.043 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.892 3.893 apply_single 107 13.6 0.001 0.001 3.891 3.892 wfi_extrapolate 11 7.9 0.001 0.001 3.792 3.792 dbcsr_complete_redistribute 317 12.2 1.279 1.298 3.509 3.759 qs_create_task_list 11 7.9 0.000 0.000 3.611 3.740 generate_qs_task_list 11 8.9 1.533 1.547 3.611 3.740 calculate_dm_sparse 107 9.5 0.001 0.001 3.207 3.208 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.169 3.170 qs_ot_get_p 107 10.4 0.001 0.001 3.034 3.034 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.905 2.907 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.852 2.893 multiply_cannon_sync_h2d 3932 15.4 2.714 2.776 2.714 2.776 jit_kernel_multiply 11 15.7 2.625 2.715 2.625 2.715 yz_to_x 546 14.1 0.403 0.407 2.497 2.637 calculate_first_density_matrix 1 7.0 0.000 0.000 2.613 2.613 transfer_rs2pw 439 10.6 0.008 0.008 2.311 2.462 cp_fm_cholesky_invert 11 10.9 2.382 2.382 2.382 2.382 x_to_yz 535 15.2 0.431 0.434 2.348 2.378 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.377 2.378 pw_poisson_solve 107 10.3 0.003 0.003 2.361 2.364 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.270 2.308 build_core_ppl 11 7.9 2.145 2.178 2.145 2.178 transfer_rs2pw_140 118 11.5 1.309 1.326 1.922 2.076 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.051 2.051 build_kinetic_matrix_low 22 6.9 1.917 1.922 2.018 2.022 qs_ot_p2m_diag 44 11.0 0.080 0.082 1.978 1.980 pw_gpu_fg 546 14.1 1.973 1.977 1.973 1.977 build_overlap_matrix_low 22 6.9 1.877 1.879 1.970 1.972 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.718 1.964 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.747, 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=68.672, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.198, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.94, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.654, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.273, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.01, 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 0.046 244.194 244.194 qs_mol_dyn_low 1 2.0 0.004 0.004 243.461 243.464 qs_forces 11 3.9 0.002 0.002 243.411 243.411 qs_energies 11 4.9 0.001 0.001 210.781 210.782 velocity_verlet 10 3.0 0.001 0.002 192.120 192.138 scf_env_do_scf 11 5.9 0.001 0.002 189.390 189.391 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 165.091 165.091 rebuild_ks_matrix 117 8.5 0.001 0.001 124.964 124.974 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.019 124.963 124.973 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.187 111.197 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 69.133 69.191 qs_vxc_create 117 10.5 0.004 0.004 66.403 66.406 xc_vxc_pw_create 117 11.5 1.516 1.518 66.400 66.403 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.509 65.570 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.217 61.231 calculate_rho_elec 117 8.9 1.291 1.298 61.216 61.230 sum_up_and_integrate 117 10.5 0.003 0.003 44.477 44.533 integrate_v_rspace 117 11.5 0.220 0.220 44.294 44.350 grid_collocate_task_list 117 9.9 41.809 41.966 41.809 41.966 xc_rho_set_and_dset_create 117 12.5 0.902 0.909 38.999 39.094 xc_pw_derive 702 13.5 0.010 0.010 38.299 38.363 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.268 10.307 36.859 36.877 grid_integrate_task_list 117 12.5 33.082 33.147 33.082 33.147 pw_gpu_r3dc1d_3d_ps 947 14.5 9.412 9.441 32.214 32.290 xc_pw_divergence 117 12.5 0.005 0.006 25.503 25.571 init_scf_loop 14 6.8 0.001 0.001 24.233 24.233 mp_alltoall_z22v 2000 16.9 18.866 18.974 18.866 18.974 xc_functional_eval 117 13.5 0.002 0.002 18.258 18.342 pbe_lda_eval 117 14.5 18.257 18.340 18.257 18.340 dbcsr_multiply_generic 2035 12.5 0.147 0.149 18.261 18.306 density_rs2pw 117 9.9 0.009 0.010 18.088 18.258 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.869 18.049 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.573 14.575 qs_scf_new_mos 106 7.8 0.001 0.001 13.529 13.531 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.528 13.531 x_to_yz 1053 16.2 2.380 2.384 12.240 12.285 ot_scf_mini 106 9.8 0.003 0.003 12.113 12.118 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.904 11.905 potential_pw2rs 117 12.5 0.056 0.056 10.991 10.999 yz_to_x 947 15.5 1.710 1.723 10.717 10.796 build_core_ppl_forces 11 5.9 9.129 9.295 9.129 9.295 multiply_cannon 2035 13.5 0.315 0.322 9.193 9.238 init_scf_run 11 5.9 0.000 0.000 8.986 8.987 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.986 8.986 prepare_preconditioner 14 7.8 0.000 0.000 8.740 8.741 make_preconditioner 14 8.8 0.000 0.000 8.740 8.741 pw_gpu_sf 1053 16.2 8.402 8.414 8.402 8.414 multiply_cannon_loop 2035 14.5 0.247 0.248 8.150 8.199 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.666 7.722 make_m2s 4070 13.5 0.045 0.046 7.547 7.547 pw_gpu_fg 947 15.5 7.528 7.531 7.528 7.531 ot_mini 106 10.8 0.001 0.001 7.379 7.385 make_images 4070 14.5 1.020 1.031 7.360 7.363 wfi_extrapolate 11 7.9 0.001 0.001 7.013 7.013 pw_gpu_ffc 1053 16.2 5.931 5.941 5.931 5.941 build_kinetic_matrix_low 22 6.9 5.559 5.567 5.650 5.659 build_overlap_matrix_low 22 6.9 5.464 5.472 5.544 5.552 pw_poisson_solve 117 10.5 0.003 0.003 4.584 4.588 qs_ot_get_derivative 106 11.8 0.002 0.002 4.574 4.581 pw_gpu_cff 947 15.5 4.494 4.523 4.494 4.523 transfer_rs2pw 479 10.8 0.010 0.010 4.186 4.410 make_full_single_inverse 14 9.8 0.002 0.002 4.355 4.357 multiply_cannon_multrec 4070 15.5 1.774 1.800 4.326 4.338 make_images_data 4070 15.5 0.056 0.056 3.968 3.988 hybrid_alltoall_any 4213 16.4 2.776 2.776 3.954 3.974 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.879 3.920 pw_derive 1053 13.8 3.880 3.881 3.880 3.881 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.600 3.752 transfer_rs2pw_200 128 11.7 2.413 2.465 3.471 3.705 build_core_ppl 11 7.9 3.485 3.544 3.485 3.544 mp_waitall_1 57459 16.9 3.390 3.428 3.390 3.428 transfer_pw2rs 479 13.4 0.006 0.006 3.032 3.033 ot_diis_step 106 11.8 0.005 0.005 2.784 2.784 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.777 2.780 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.740 2.741 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.621 2.641 pw_copy 1755 13.0 2.561 2.568 2.561 2.568 gev_build_subspace 23 11.5 0.010 0.010 2.556 2.556 qs_create_task_list 11 7.9 0.000 0.000 2.544 2.554 generate_qs_task_list 11 8.9 1.446 1.448 2.544 2.554 dbcsr_complete_redistribute 323 11.8 0.939 0.970 2.266 2.450 transfer_pw2rs_200 128 14.1 1.546 1.552 2.426 2.430 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.371 2.379 apply_single 120 13.8 0.001 0.001 2.370 2.378 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.351 2.366 2.358 2.372 dbcsr_mm_accdrv_process 9388 16.2 0.558 0.633 2.282 2.296 calculate_dm_sparse 117 9.7 0.001 0.001 2.128 2.136 pw_poisson_set 118 11.5 0.004 0.005 2.022 2.026 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.014 2.017 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.967 1.969 pw_integral_ab_c1d_c1d_gs 117 11.5 1.819 1.827 1.841 1.845 multiply_cannon_sync_h2d 4070 15.5 1.746 1.775 1.746 1.775 qs_ot_get_p 120 10.5 0.001 0.001 1.679 1.687 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.512 1.563 pw_axpy 1170 12.0 1.515 1.516 1.515 1.516 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.356 1.509 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.471 1.473 dbcsr_special_finalize 6105 15.5 0.036 0.037 1.460 1.460 mp_sendrecv_dv 479 12.8 1.285 1.456 1.285 1.456 cp_fm_cholesky_invert 14 10.8 1.438 1.438 1.438 1.438 dbcsr_merge_single_wm 4070 16.5 0.134 0.135 1.344 1.345 calculate_rho_core 11 7.9 0.170 0.171 1.282 1.335 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.241 1.304 dbcsr_dot 1125 12.2 1.194 1.207 1.272 1.273 jit_kernel_multiply 12 15.1 1.196 1.262 1.196 1.262 calculate_first_density_matrix 1 7.0 0.000 0.000 1.177 1.178 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.009 1.050 dbcsr_finalize 4628 13.9 0.064 0.064 0.940 0.969 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.958 0.959 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.785 0.934 dbcsr_sort_data 4070 17.5 0.930 0.932 0.930 0.932 dbcsr_merge_all 4098 15.1 0.181 0.183 0.827 0.854 build_core_ppnl_forces 11 5.9 0.815 0.838 0.815 0.838 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.828 0.828 dbcsr_copy 7812 13.3 0.193 0.194 0.819 0.820 mp_alltoall_d11v 1899 13.8 0.797 0.813 0.797 0.813 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.795 0.797 calculate_ptrace_kp 234 9.5 0.001 0.001 0.794 0.796 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.784 0.785 grid_create_task_list 11 9.9 0.767 0.772 0.767 0.772 cp_fm_cholesky_decompose 28 10.5 0.716 0.757 0.716 0.757 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.693 0.706 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.661 0.661 qs_init_subsys 1 2.0 0.001 0.001 0.650 0.650 make_images_pack 4070 15.5 0.631 0.634 0.646 0.649 qs_env_setup 1 3.0 0.000 0.000 0.642 0.643 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.642 0.643 pw_env_rebuild 1 5.0 0.000 0.000 0.642 0.643 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.626 0.627 cp_fm_diag_elpa_base 19 14.0 0.616 0.618 0.626 0.626 cp_fm_uplo_to_full 47 13.4 0.469 0.625 0.469 0.625 pw_grid_setup 4 6.0 0.000 0.000 0.616 0.617 pw_grid_setup_internal 4 7.0 0.007 0.007 0.605 0.606 dbcsr_copy_into_existing 22 7.9 0.569 0.571 0.569 0.571 mp_sum_d 3821 11.6 0.419 0.564 0.419 0.564 transfer_rs2pw_70 117 11.9 0.375 0.376 0.553 0.562 make_basis_sm 14 9.3 0.001 0.001 0.558 0.558 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.549 0.551 acc_transpose_blocks 4070 15.5 0.024 0.024 0.536 0.541 dbcsr_mm_accdrv_process_sort 9388 17.2 0.528 0.531 0.528 0.531 pw_zero 585 13.0 0.506 0.510 0.506 0.510 pw_grid_sort 4 8.0 0.358 0.358 0.487 0.488 transfer_pw2rs_70 117 14.5 0.301 0.303 0.469 0.471 dbcsr_sort_indices 10929 16.5 0.444 0.446 0.444 0.446 mp_sum_l 6134 13.5 0.337 0.425 0.337 0.425 compute_matrix_w 11 5.9 0.000 0.000 0.417 0.418 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.417 0.418 parallel_gemm_fm_cosma 96 8.9 0.416 0.418 0.416 0.418 dbcsr_data_copy_aa2 2343 15.5 0.390 0.403 0.390 0.403 calculate_ecore_overlap 22 5.9 0.001 0.001 0.208 0.402 ot_scf_init 14 7.8 0.002 0.002 0.396 0.398 reorthogonalize_vectors 10 9.0 0.000 0.000 0.396 0.397 mp_alltoall_i22 633 13.6 0.206 0.356 0.206 0.356 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.231 0.344 0.349 dbcsr_desymmetrize_deep 143 11.8 0.089 0.090 0.334 0.337 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.332 0.333 dbcsr_add_d 1795 13.1 0.003 0.003 0.328 0.329 dbcsr_add_anytype 1795 14.1 0.173 0.175 0.325 0.326 distribute_tasks 11 9.9 0.314 0.315 0.314 0.315 setup_rec_index_2d 4070 14.5 0.310 0.312 0.310 0.312 integrate_v_core_rspace 11 7.9 0.069 0.070 0.294 0.298 pw_scale 468 12.0 0.281 0.282 0.281 0.282 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.271 0.271 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.262 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.266 0.266 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.242 0.253 0.255 acc_transpose_blocks_kernels 4070 16.5 0.052 0.053 0.246 0.249 dbcsr_mm_sched_finalize 2035 18.5 0.239 0.239 0.244 0.245 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.194, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=121.91199999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.809, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.082, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.866, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.257, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.268, 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 0.199 0.200 927.530 927.530 qs_mol_dyn_low 1 2.0 0.004 0.004 925.181 925.184 qs_forces 11 3.9 0.002 0.002 925.129 925.129 qs_energies 11 4.9 0.001 0.001 830.946 830.947 scf_env_do_scf 11 5.9 0.001 0.002 791.581 791.581 velocity_verlet 10 3.0 0.002 0.002 738.397 738.416 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 712.486 712.486 rebuild_ks_matrix 117 8.5 0.001 0.001 641.749 641.751 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 641.748 641.750 qs_ks_update_qs_env 119 7.8 0.001 0.001 562.713 562.715 fft_wrap_pw1pw2 3053 12.6 0.074 0.074 437.410 437.694 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 419.873 420.104 qs_vxc_create 117 10.5 0.004 0.004 399.956 399.962 xc_vxc_pw_create 117 11.5 4.820 4.836 399.952 399.958 xc_rho_set_and_dset_create 117 12.5 6.094 6.109 270.578 270.916 qs_rho_update_rho_low 117 7.9 0.001 0.001 227.964 227.971 calculate_rho_elec 234 8.9 7.122 7.130 227.962 227.969 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.148 124.388 219.301 219.331 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.775 126.021 218.016 218.272 sum_up_and_integrate 117 10.5 0.005 0.005 187.976 188.357 integrate_v_rspace 234 11.5 0.438 0.442 187.146 187.527 xc_pw_derive 702 13.5 0.011 0.011 187.215 187.465 xc_functional_eval 234 13.5 0.003 0.003 167.111 167.413 libxc_lda_eval 234 14.5 167.101 167.404 167.107 167.410 density_rs2pw 234 9.9 0.021 0.021 166.324 166.719 xc_pw_divergence 117 12.5 0.007 0.007 123.271 123.508 potential_pw2rs 234 12.5 0.273 0.275 98.281 98.317 grid_integrate_task_list 234 12.5 88.426 88.841 88.426 88.841 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.821 79.823 init_scf_loop 13 6.8 0.000 0.001 79.029 79.029 mp_alltoall_z22v 3053 16.6 71.855 72.647 71.855 72.647 grid_collocate_task_list 234 9.9 54.379 54.770 54.379 54.770 yz_to_x 1532 15.1 7.359 7.359 44.176 44.634 x_to_yz 1521 16.1 8.672 8.688 43.710 44.028 transfer_rs2pw 947 10.9 0.021 0.021 35.877 36.323 transfer_rs2pw_400 245 11.8 25.871 26.315 31.638 32.032 pw_gpu_sf 1521 16.1 31.229 31.275 31.229 31.275 pw_gpu_fg 1532 15.1 30.545 30.567 30.545 30.567 transfer_pw2rs 947 13.5 0.016 0.016 29.767 29.769 transfer_pw2rs_400 245 14.3 21.260 21.626 26.560 26.595 init_scf_run 11 5.9 0.000 0.000 25.006 25.006 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.005 25.005 wfi_extrapolate 11 7.9 0.002 0.002 21.333 21.333 pw_gpu_ffc 1521 16.1 20.189 20.191 20.189 20.191 dbcsr_multiply_generic 2100 12.6 0.152 0.153 18.818 19.222 pw_gpu_cff 1532 15.1 17.363 17.388 17.363 17.388 pw_poisson_solve 117 10.5 0.003 0.003 17.237 17.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.199 14.336 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.869 13.869 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.767 13.804 qs_scf_new_mos 106 7.8 0.001 0.001 13.690 13.694 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.689 13.693 ot_scf_mini 106 9.8 0.003 0.003 12.261 12.262 pw_derive 1053 13.8 11.578 11.586 11.578 11.586 multiply_cannon 2100 13.6 0.319 0.326 9.247 9.261 mp_waitall_1 59747 17.0 8.735 9.057 8.735 9.057 pw_copy 2223 13.1 8.742 8.748 8.742 8.748 pw_integral_ab_c1d_c1d_gs 117 11.5 8.316 8.478 8.615 8.633 prepare_preconditioner 13 7.8 0.000 0.000 8.576 8.578 make_preconditioner 13 8.8 0.000 0.000 8.576 8.578 multiply_cannon_loop 2100 14.6 0.253 0.254 8.181 8.183 mp_sendrecv_dv 947 12.9 6.972 7.866 6.972 7.866 make_m2s 4200 13.6 0.045 0.045 7.555 7.561 ot_mini 106 10.8 0.001 0.001 7.418 7.418 make_images 4200 14.6 1.036 1.040 7.368 7.376 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.184 7.227 build_core_ppl_forces 11 5.9 6.649 6.789 6.649 6.789 pw_poisson_set 118 11.5 0.006 0.006 6.387 6.394 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.280 6.332 pw_axpy 1638 11.7 5.639 5.641 5.639 5.641 calculate_rho_core 11 7.9 0.462 0.463 5.053 5.103 build_kinetic_matrix_low 22 6.9 4.752 4.762 4.835 4.845 build_overlap_matrix_low 22 6.9 4.714 4.719 4.787 4.793 qs_ot_get_derivative 106 11.8 0.002 0.002 4.620 4.623 multiply_cannon_multrec 4200 15.6 1.796 1.798 4.387 4.396 make_full_single_inverse 13 9.8 0.002 0.002 4.265 4.265 hybrid_alltoall_any 4338 16.5 2.756 2.762 3.957 3.969 make_images_data 4200 15.6 0.056 0.057 3.943 3.954 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.540 3.677 transfer_rs2pw_140 234 11.9 2.563 2.566 3.537 3.590 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.817 2.821 ot_diis_step 106 11.8 0.005 0.005 2.779 2.779 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.761 2.761 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.732 2.732 build_core_ppl 11 7.9 2.663 2.707 2.663 2.707 transfer_pw2rs_140 234 14.5 1.628 1.629 2.590 2.622 gev_build_subspace 22 11.5 0.010 0.010 2.558 2.558 dbcsr_complete_redistribute 312 11.8 1.001 1.008 2.293 2.441 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.351 2.355 apply_single 119 13.8 0.001 0.001 2.351 2.355 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.333 2.338 2.339 2.344 dbcsr_mm_accdrv_process 9484 16.3 0.719 0.803 2.335 2.341 calculate_dm_sparse 117 9.7 0.001 0.001 2.149 2.152 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.126 2.127 qs_init_subsys 1 2.0 0.001 0.001 2.065 2.065 pw_zero 702 12.6 2.049 2.057 2.049 2.057 qs_env_setup 1 3.0 0.000 0.000 2.055 2.056 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.055 2.055 pw_env_rebuild 1 5.0 0.000 0.000 2.055 2.055 pw_grid_setup 4 6.0 0.000 0.000 1.985 1.986 qs_create_task_list 11 7.9 0.000 0.000 1.887 1.979 generate_qs_task_list 11 8.9 0.961 0.971 1.887 1.979 pw_grid_setup_internal 4 7.0 0.022 0.022 1.952 1.952 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.951 1.952 multiply_cannon_sync_h2d 4200 15.6 1.727 1.779 1.727 1.779 qs_ot_get_p 119 10.6 0.001 0.001 1.765 1.770 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.680 1.706 mp_sum_d 3885 11.5 1.124 1.602 1.124 1.602 pw_grid_sort 4 8.0 1.175 1.181 1.594 1.602 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.466 1.467 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.458 1.464 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.322 1.458 integrate_v_core_rspace 11 7.9 0.153 0.154 1.353 1.355 dbcsr_merge_single_wm 4200 16.6 0.133 0.134 1.341 1.347 cp_fm_cholesky_invert 13 10.8 1.289 1.289 1.289 1.289 dbcsr_dot 1134 12.2 1.191 1.193 1.257 1.265 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.217 1.254 mp_sum_l 6329 13.5 0.824 1.223 0.824 1.223 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.192 1.211 calculate_first_density_matrix 1 7.0 0.000 0.000 1.204 1.204 jit_kernel_multiply 12 15.0 1.075 1.161 1.075 1.161 pw_scale 585 11.9 1.069 1.069 1.069 1.069 dbcsr_finalize 4788 14.0 0.064 0.064 0.955 0.967 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.959 0.960 dbcsr_sort_data 4200 17.6 0.928 0.933 0.928 0.933 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=927.53, 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=350.2249999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=167.101, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.775, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.148, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.426, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.855, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.020 109.790 109.790 qs_energies 1 2.0 0.000 0.000 109.456 109.459 mp2_main 1 3.0 0.000 0.000 102.756 102.758 mp2_gpw_main 1 4.0 0.000 0.000 101.012 101.015 rpa_ri_compute_en 1 5.0 0.000 0.000 93.388 93.390 rpa_num_int 1 6.0 0.001 0.001 93.379 93.381 dbt_total 2336 9.6 0.021 0.021 74.722 74.723 compute_mat_P_omega 1 7.0 0.001 0.002 71.905 71.907 compute_mat_P_omega_contract 10 8.0 5.567 5.587 71.585 71.596 dbt_contract 787 11.0 0.049 0.049 48.576 48.581 dbt_tas_total 1149 12.2 0.143 0.143 37.260 37.260 dbt_tas_multiply 807 12.1 0.003 0.003 36.540 36.540 dbt_tas_dbm 807 14.1 0.006 0.006 28.248 28.248 dbm_multiply 807 16.1 26.833 27.042 26.833 27.042 dbt_copy 1107 10.7 0.068 0.068 26.754 27.040 compute_mat_P_omega_calc_M_occ 250 9.0 5.597 5.626 25.262 25.262 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.322 18.584 dbt_reshape 594 11.8 7.534 7.878 17.809 18.005 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.686 15.686 compute_QP_energies 1 7.0 0.000 0.000 15.667 15.667 compute_self_energy_cubic_gw 1 8.0 0.133 0.134 15.666 15.667 dbt_tas_reserve_blocks_index 3266 14.3 0.710 0.722 11.373 11.460 dbm_reserve_blocks 3634 15.3 10.979 11.076 10.979 11.076 dbt_crop 1042 12.0 7.111 7.298 9.485 9.731 dbt_reserve_blocks_index 2347 13.0 0.348 0.355 9.510 9.540 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.300 9.348 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.933 8.933 mp_waitall_2 2656 15.9 8.443 8.493 8.443 8.493 dbt_communicate_buffer 594 12.8 0.012 0.012 7.585 7.655 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.614 7.614 dbt_tas_mm_2 251 15.0 0.003 0.003 7.608 7.608 contract_cubic_gw 21 9.0 0.000 0.000 7.139 7.139 scf_env_do_scf 1 3.0 0.000 0.000 6.143 6.143 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.142 6.143 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.677 5.680 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.595 5.602 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.668 4.705 dbt_tas_copy 511 11.5 2.552 2.602 4.568 4.658 multiply_cannon 30 9.1 0.014 0.015 4.477 4.512 multiply_cannon_loop 30 10.1 0.005 0.005 4.422 4.458 multiply_cannon_multrec 60 11.1 0.246 0.249 3.829 3.834 trace_sigma_gw 21 9.0 0.566 0.568 3.524 3.524 dbcsr_mm_accdrv_process 328 12.3 0.433 0.844 3.302 3.317 jit_kernel_multiply 17 11.4 2.863 3.259 2.863 3.259 mp_sync 8688 11.6 2.843 3.256 2.843 3.256 qs_scf_new_mos 17 5.0 0.000 0.000 3.175 3.201 get_2c_integrals 1 6.0 0.000 0.000 2.896 2.896 dbt_split_copyback 70 10.6 1.236 1.263 2.847 2.864 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.233 0.235 2.451 2.632 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.462 2.463 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.460 2.460 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.440 2.458 build_3c_integrals 5 6.0 1.582 1.586 2.257 2.439 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.433 2.435 rebuild_ks_matrix 17 6.0 0.000 0.000 2.426 2.428 dbm_copy 1614 15.1 2.404 2.423 2.404 2.423 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.79, 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=48.89000000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.833, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.979, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.443, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.534, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.111, 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 0.022 0.023 216.043 216.043 qs_forces 1 2.0 0.000 0.000 215.554 215.554 rebuild_ks_matrix 7 6.6 0.000 0.000 211.093 211.094 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 211.093 211.094 hfx_ks_matrix 7 8.6 0.000 0.000 207.077 207.088 dbt_total 849 11.0 0.009 0.010 153.927 153.927 hfx_ri_update_ks 7 9.6 0.000 0.000 121.012 121.012 hfx_ri_update_ks_Pmat 7 10.6 24.376 24.426 121.007 121.007 qs_energies 1 3.0 0.000 0.000 116.622 116.623 scf_env_do_scf 1 4.0 0.000 0.000 114.614 114.614 qs_ks_update_qs_env 8 6.0 0.000 0.000 112.206 112.207 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.895 98.895 dbt_contract 207 12.4 0.056 0.057 88.075 88.076 hfx_ri_update_forces 1 7.0 1.136 1.154 86.062 86.073 dbt_tas_total 369 13.4 0.082 0.083 70.810 70.810 dbt_tas_multiply 216 13.5 0.001 0.001 67.822 67.822 dbt_copy 423 11.8 0.047 0.048 60.626 60.983 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 59.913 59.913 init_scf_loop 2 5.0 0.000 0.000 54.700 54.700 dbt_tas_dbm 216 15.5 0.002 0.002 53.569 53.569 dbm_multiply 216 17.5 50.181 50.285 50.181 50.285 hfx_ri_forces_Pmat_3c 1 8.0 3.750 3.754 49.024 49.048 dbt_reshape 175 13.2 21.236 21.335 47.231 47.526 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.822 34.822 precalc_derivatives 1 8.0 2.048 2.065 30.980 30.982 mp_waitall_2 1022 16.5 24.212 24.215 24.212 24.215 dbt_tas_mm_2 91 16.5 0.001 0.001 22.875 22.875 dbt_communicate_buffer 175 14.2 0.005 0.005 20.221 20.223 dbt_crop 372 13.7 15.412 15.516 19.834 20.065 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.761 18.761 dbt_tas_reserve_blocks_index 1323 15.4 1.892 1.897 18.453 18.574 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.584 17.584 dbm_reserve_blocks 1491 16.3 17.203 17.322 17.203 17.322 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.834 17.089 build_3c_derivatives 3 9.0 2.819 2.915 16.803 16.806 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.457 16.457 dbt_reserve_blocks_index 889 14.5 0.685 0.687 15.425 15.575 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.126 15.273 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.302 11.385 mp_sync 2901 12.8 7.553 7.923 7.553 7.923 dbt_tas_copy 248 12.5 4.361 4.402 7.840 7.904 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.163 2.175 5.795 5.807 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.686 5.686 dbt_tas_replicate 168 15.1 2.305 2.334 5.147 5.158 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 4.939 4.941 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.486 4.540 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=216.043, 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=78.83500000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.181, 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=24.376, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.212, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.236, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.203, 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 0.010 103.365 103.365 qs_energies 1 2.0 0.000 0.000 103.177 103.177 mp2_main 1 3.0 0.000 0.000 96.187 96.187 mp2_gpw_main 1 4.0 0.001 0.001 95.793 95.793 mp2_ri_gpw_compute_in 1 5.0 0.570 0.572 52.225 52.241 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 43.758 43.773 mp2_ri_gpw_compute_en 1 5.0 0.095 0.097 43.505 43.521 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.814 12.824 40.811 40.812 dbcsr_multiply_generic 2666 8.0 0.167 0.169 22.992 23.145 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 22.007 22.160 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.221 16.426 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.741 0.744 16.252 16.255 local_gemm 1040 8.0 15.511 15.517 15.511 15.517 make_m2s 5332 9.0 0.057 0.058 12.821 12.823 make_images 5332 10.0 2.253 2.261 12.631 12.636 multiply_cannon 2666 9.0 0.419 0.423 9.480 9.627 hybrid_alltoall_any 6683 11.6 8.534 8.561 8.809 8.836 make_images_data 5332 11.0 0.073 0.075 8.724 8.748 multiply_cannon_loop 2666 10.0 0.200 0.202 8.307 8.455 fft_wrap_pw1pw2 26668 10.4 0.154 0.156 7.890 8.092 get_2c_integrals 1 6.0 0.005 0.005 7.890 7.898 integrate_v_rspace 1338 8.0 1.032 1.046 7.702 7.706 collocate_function 1328 8.0 5.406 5.410 7.484 7.693 compute_2c_integrals 1 7.0 0.007 0.008 7.318 7.319 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 7.123 7.139 mp2_eri_2c_integrate_gpw 1 9.0 2.113 2.119 7.109 7.117 scf_env_do_scf 1 3.0 0.000 0.000 6.122 6.124 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.122 6.124 mp2_ri_gpw_compute_en_comm 221 7.0 1.043 1.046 5.667 5.675 grid_integrate_task_list 1338 9.0 5.367 5.378 5.367 5.378 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.445 3.461 5.292 5.326 mp2_ri_gpw_compute_en_ener 1040 7.0 4.976 4.993 4.976 4.993 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.502 4.729 qs_scf_new_mos 10 5.0 0.000 0.000 4.467 4.467 multiply_cannon_multrec 2676 11.0 1.899 1.988 4.052 4.143 pw_gpu_r3dc1d_3d 13282 12.2 3.932 4.130 3.932 4.130 mp_sendrecv_dm3 442 8.0 3.648 3.659 3.648 3.659 eigensolver 11 5.8 0.002 0.002 3.084 3.087 potential_pw2rs 2666 10.0 0.100 0.102 2.755 2.758 pw_gpu_c1dr3d_3d 13280 12.7 2.721 2.727 2.721 2.727 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.444 2.467 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.433 2.434 cp_fm_diag_elpa_base 11 7.8 2.348 2.367 2.431 2.432 collocate_single_gaussian 1328 10.0 0.100 0.101 2.400 2.417 replicate_iaK_2intgroup 1 6.0 2.155 2.158 2.297 2.300 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.272 2.293 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.254 2.256 fill_local_i_aL 884 7.5 2.079 2.083 2.079 2.083 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.365, 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=55.733, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.511, 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=12.814, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.534, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.406, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.367, 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 0.079 206.047 206.048 qs_energies 1 2.0 0.000 0.000 204.933 204.934 scf_env_do_scf 1 3.0 0.000 0.000 191.310 191.310 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 191.310 191.310 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.176 104.187 rebuild_ks_matrix 15 6.0 0.000 0.000 103.976 103.987 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 103.976 103.987 qs_vxc_create 15 8.0 0.036 0.071 61.359 61.364 qs_scf_new_mos 15 5.0 0.000 0.000 55.605 55.653 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 53.409 53.649 calculate_dispersion_nonloc 15 9.0 11.183 11.253 52.782 52.813 eigensolver 15 6.0 0.002 0.002 45.409 45.482 sum_up_and_integrate 15 8.0 0.000 0.000 41.123 41.128 integrate_v_rspace 15 9.0 0.046 0.046 41.098 41.103 grid_integrate_task_list 15 10.0 33.796 33.807 33.796 33.807 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.067 29.068 calculate_rho_elec 16 6.0 0.188 0.188 29.067 29.067 pw_gpu_c1dr3d_3d_ps 585 12.1 5.478 5.566 27.804 27.918 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.896 27.902 cp_fm_diag_elpa_base 15 8.0 26.054 26.626 27.891 27.891 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.658 27.859 pw_gpu_r3dc1d_3d_ps 501 11.9 4.815 4.915 25.570 25.696 grid_collocate_task_list 16 7.0 17.274 17.299 17.274 17.299 cp_fm_cholesky_restore 45 7.0 15.559 16.277 15.559 16.277 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.157 13.206 density_rs2pw 16 7.0 0.002 0.002 11.590 11.625 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.240 10.240 vdW_energy 15 10.0 9.715 9.778 9.715 9.778 mp_alltoall_z22v 1086 14.0 9.455 9.596 9.455 9.596 pw_gpu_ffc 585 13.1 9.248 9.324 9.248 9.324 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.944 8.966 pw_gpu_cff 501 12.9 8.656 8.688 8.656 8.688 xc_vxc_pw_create 15 9.0 0.186 0.187 8.540 8.541 potential_pw2rs 15 10.0 0.007 0.007 7.256 7.261 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.047 7.071 pw_gpu_sf 585 13.1 7.006 7.030 7.006 7.030 pw_gpu_fg 501 12.9 6.786 6.839 6.786 6.839 x_to_yz 585 13.1 0.994 1.001 6.038 6.111 dbcsr_complete_redistribute 46 8.3 1.775 1.829 5.936 5.957 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.672 5.679 yz_to_x 501 12.9 0.841 0.843 5.253 5.312 xc_rho_set_and_dset_create 15 10.0 0.129 0.131 5.003 5.017 build_core_ppnl 1 5.0 4.984 5.005 4.984 5.005 cp_fm_uplo_to_full 30 8.0 3.788 5.000 3.788 5.000 xc_pw_derive 90 11.0 0.001 0.001 4.955 4.955 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=206.047, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=102.181, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.796, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.054, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.274, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.559, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.183, 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 2.198 2.248 165.566 165.566 qs_energies 1 2.0 0.000 0.000 163.233 163.233 ls_scf 1 3.0 0.000 0.000 156.059 156.060 ls_scf_main 1 4.0 0.001 0.001 144.222 144.223 density_matrix_trs4 5 5.0 0.004 0.004 115.061 115.073 dbcsr_multiply_generic 95 6.2 0.170 0.171 99.405 99.415 multiply_cannon 95 7.2 1.773 2.217 70.217 70.526 multiply_cannon_loop 95 8.2 0.168 0.168 58.609 58.866 multiply_cannon_multrec 190 9.2 45.015 45.342 50.363 50.712 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.216 27.230 make_m2s 190 7.2 0.015 0.015 24.375 24.395 make_images 190 8.2 5.532 5.675 23.815 23.837 matrix_ls_to_qs 5 6.0 0.000 0.000 17.958 17.966 dbcsr_complete_redistribute 11 7.5 10.977 11.036 15.379 15.452 matrix_decluster 5 7.0 0.000 0.000 13.998 14.073 arnoldi_extremal 6 6.2 0.000 0.000 11.854 11.854 arnoldi_normal_ev 6 7.2 0.005 0.005 11.853 11.854 build_subspace 12 8.2 0.031 0.031 11.589 11.590 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.243 11.266 rebuild_ks_matrix 6 7.2 0.000 0.000 10.942 10.943 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.942 10.943 build_dftb_coulomb 6 9.2 0.829 0.837 10.630 10.631 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.511 10.591 dbcsr_matrix_vector_mult_local 310 10.0 9.983 10.063 9.987 10.067 ls_scf_init_scf 1 4.0 0.000 0.000 10.055 10.055 make_images_data 190 9.2 0.007 0.007 9.823 9.937 hybrid_alltoall_any 201 10.0 6.570 6.636 9.441 9.554 tb_ewald_overlap 6 10.2 9.373 9.544 9.373 9.544 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.031 8.033 dbcsr_finalize 277 7.6 0.091 0.092 7.799 7.931 calculate_norms 380 9.2 7.569 7.585 7.569 7.585 dbcsr_merge_all 247 8.6 1.615 1.734 7.172 7.304 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.270 7.274 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.113 7.113 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.526 6.545 build_neighbor_lists_sab_tbe 1 5.0 6.335 6.359 6.335 6.359 setup_rec_index_2d 190 8.2 5.214 5.269 5.214 5.269 dbcsr_copy 443 8.0 0.938 0.940 4.910 4.976 dbcsr_special_finalize 285 9.2 0.005 0.005 4.813 4.832 dbcsr_data_new 3509 9.3 4.470 4.792 4.470 4.792 dbcsr_add_d 130 6.0 0.001 0.001 4.605 4.754 dbcsr_add_anytype 130 7.0 1.904 1.917 4.605 4.753 dbcsr_sort_indices 643 10.1 4.642 4.678 4.642 4.678 dbcsr_mm_accdrv_process 8119 10.0 0.433 0.501 4.315 4.324 dbcsr_dot 66 6.3 3.897 3.902 4.149 4.256 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.618 4.027 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.618 4.027 dbcsr_copy_into_existing 5 8.0 3.959 4.026 3.960 4.027 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.588 3.996 dbcsr_mm_accdrv_init 95 11.2 0.352 0.450 3.587 3.995 dbcsr_mm_accdrv_process_sort 8119 11.0 3.819 3.833 3.819 3.833 tree_to_linear_d 11 10.5 3.568 3.579 3.568 3.579 mp_waitall_1 2666 10.6 3.312 3.468 3.312 3.468 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.566, 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=82.649, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.015, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.977, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.983, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.373, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.569, 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 50.171 50.171 lib_test 1 2.0 0.000 0.000 50.165 50.166 dbcsr_run_tests 3 3.0 0.000 0.000 50.164 50.164 test_multiplies_multiproc 3 4.0 0.001 0.001 38.709 38.777 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.979 29.982 multiply_cannon 9 6.0 0.120 0.219 19.610 20.227 multiply_cannon_loop 9 7.0 0.003 0.003 18.155 18.651 multiply_cannon_multrec 18 8.0 9.819 10.376 16.961 17.459 dbcsr_make_random_matrix 9 4.0 8.007 8.081 11.312 11.380 dbcsr_finalize 27 5.7 0.001 0.001 7.600 7.608 dbcsr_merge_all 18 6.5 3.797 3.799 7.484 7.485 dbcsr_mm_accdrv_process 8199 9.0 1.270 1.355 6.916 6.989 dbcsr_redistribute 9 5.0 3.621 3.633 6.068 6.072 make_m2s 18 6.0 0.001 0.001 5.179 5.180 make_images 18 7.0 0.373 0.382 5.143 5.143 dbcsr_mm_accdrv_process_sort 8199 10.0 4.766 4.768 4.766 4.768 make_images_data 18 8.0 0.001 0.001 3.049 3.057 hybrid_alltoall_any 18 9.0 2.524 2.534 3.002 3.012 mp_alltoall_d11v 27 6.0 2.168 2.171 2.168 2.171 tree_to_linear_d 9 7.0 1.882 1.882 1.882 1.882 dbcsr_data_copy_aa2 18 7.5 1.662 1.662 1.662 1.662 dbcsr_data_release 507 7.7 1.457 1.459 1.457 1.459 mp_sum_l 61 4.9 0.645 1.263 0.645 1.263 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.644 1.262 dbcsr_checksum 6 5.0 1.065 1.093 1.094 1.094 jit_kernel_multiply 5 10.0 0.880 1.040 0.880 1.040 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.171, 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=20.160999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.819, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.007, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.766, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.797, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.621, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.049 211.162 211.162 qs_mol_dyn_low 1 2.0 0.004 0.004 209.560 209.597 qs_forces 6 3.8 0.001 0.001 128.140 128.140 qs_energies 6 4.8 0.001 0.001 120.842 120.842 scf_env_do_scf 6 5.8 0.000 0.000 113.907 113.907 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 106.727 106.727 velocity_verlet 5 3.0 0.003 0.003 102.534 102.586 rebuild_ks_matrix 119 8.1 0.000 0.001 87.909 87.910 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 87.908 87.910 qs_ks_update_qs_env 119 7.3 0.001 0.001 82.961 82.962 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 68.882 68.921 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 66.008 66.069 qs_vxc_create 119 10.1 0.003 0.003 55.494 55.495 xc_vxc_pw_create 119 11.1 1.572 1.582 55.490 55.492 qmmm_el_coupling 6 3.8 0.000 0.000 43.236 43.246 qmmm_elec_with_gaussian 6 4.8 0.021 0.022 43.230 43.240 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.852 41.910 xc_pw_derive 714 13.1 0.009 0.009 38.523 38.573 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.147 10.261 37.090 37.111 qmmm_elec_gaussian_low_G 6 6.8 36.856 36.932 36.856 36.932 qmmm_forces 6 3.8 0.001 0.002 35.327 35.327 qmmm_forces_with_gaussian 6 4.8 0.022 0.022 34.573 34.848 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.151 33.430 pw_gpu_r3dc1d_3d_ps 964 14.0 9.149 9.254 31.735 31.797 qmmm_forces_gaussian_low_G 6 6.8 27.901 28.195 27.901 28.195 xc_rho_set_and_dset_create 119 12.1 2.477 2.491 27.858 27.906 xc_pw_divergence 119 12.1 0.006 0.006 25.680 25.726 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.336 23.573 calculate_rho_elec 119 8.3 1.155 1.155 23.335 23.572 mp_alltoall_z22v 2059 16.4 17.761 18.098 17.761 18.098 density_rs2pw 119 9.3 0.008 0.008 17.026 17.264 sum_up_and_integrate 119 10.1 0.002 0.002 16.105 16.128 integrate_v_rspace 119 11.1 0.022 0.022 15.923 15.946 x_to_yz 1095 15.8 2.218 2.230 11.850 11.993 dbcsr_multiply_generic 2598 12.3 0.105 0.107 11.418 11.595 potential_pw2rs 119 12.1 0.032 0.032 10.212 10.214 yz_to_x 964 15.0 1.716 1.722 9.845 10.020 multiply_cannon 2598 13.3 0.237 0.240 9.715 10.009 multiply_cannon_loop 2598 14.3 0.270 0.270 9.197 9.492 qs_ks_ddapc 119 10.1 0.002 0.003 9.240 9.256 pw_gpu_sf 1095 15.8 8.616 8.636 8.616 8.636 pw_gpu_fg 964 15.0 7.712 7.713 7.712 7.713 init_scf_loop 6 6.8 0.000 0.000 7.176 7.177 qs_scf_new_mos 113 7.2 0.001 0.001 7.113 7.116 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.112 7.115 ot_scf_mini 113 9.2 0.002 0.002 6.822 6.825 multiply_cannon_multrec 5196 15.3 3.194 3.198 6.788 6.794 pw_gpu_ffc 1095 15.8 6.459 6.488 6.459 6.488 grid_integrate_task_list 119 12.1 5.689 5.710 5.689 5.710 xc_functional_eval 238 13.1 0.003 0.003 5.441 5.475 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.250 5.264 qmmm_forces_with_gaussian_LG 6 7.8 5.250 5.264 5.250 5.264 grid_collocate_task_list 119 9.3 5.126 5.141 5.126 5.141 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.996 5.014 qmmm_elec_with_gaussian_LG 6 7.8 4.996 5.014 4.996 5.014 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.978 4.979 pw_gpu_cff 964 15.0 4.963 4.970 4.963 4.970 ot_mini 113 10.2 0.001 0.001 4.752 4.753 init_scf_run 6 5.8 0.000 0.000 4.668 4.668 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.668 4.668 pw_poisson_solve 125 9.9 0.003 0.003 4.651 4.661 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.162, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=109.34800000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.856, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.901, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.761, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.147, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.149, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container f489df00043d ---> 3266b01a7b3e Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 54679c60cc92 ---> Removed intermediate container 54679c60cc92 ---> bac6b7264d26 Step 46/46 : ENTRYPOINT [] ---> Running in b0387fab6682 ---> Removed intermediate container b0387fab6682 ---> 9dd73d4e2fd4 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9dd73d4e2fd4 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: 2026-07-16 07:41:19+00:00