StartDate: 2026-08-05 06:07:00+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 50ddb19844cafd1de3e2dc9d76467b0f900461b2 CommitTime: 2026-08-05 07:48:32 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Route native SKALA atom chunks by default (#5670) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=50ddb19844cafd1de3e2dc9d76467b0f900461b2 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 424.5MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7a2d3bd229b2 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0a82d2ce1c8a Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2709fd5d831d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> df03e25206f8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 53e7ffeee626 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in f7bbb56aa15e ==================== 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 79.00 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 f7bbb56aa15e ---> fe0367e83e0d Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> f940efdd2c99 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 6be488f1f224 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 137.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 16.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 6be488f1f224 ---> fae79dc3fdf1 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> debf34406aac Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 5ecfbc7cc7fb Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 45.00 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 461.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 5ecfbc7cc7fb ---> f545afb1fcb1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 73d63e9222c8 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in a711503ce33f ==================== 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 133.00 seconds. ---> Removed intermediate container a711503ce33f ---> a48ae454c37d Step 33/47 : WORKDIR /opt/cp2k ---> Running in c54ddc5a1fa3 ---> Removed intermediate container c54ddc5a1fa3 ---> e3c3d8fd7988 Step 34/47 : COPY ./src ./src ---> 13544b9d0513 Step 35/47 : COPY ./data ./data ---> 6785c26d1dab Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 741cba6ade7c Step 37/47 : COPY ./cmake ./cmake ---> 2d57d51c27f0 Step 38/47 : COPY ./CMakeLists.txt . ---> 39545cec07a8 Step 39/47 : COPY ./CMakePresets.json . ---> f1e96b7151ad Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> b939892cedf5 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 2a61297e7bc4 ==================== 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 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - 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 (14.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 2a61297e7bc4 ---> 093ab0984ffe Step 42/47 : COPY ./benchmarks ./benchmarks ---> 4dbb9d3e7e80 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> dc88ee147c1d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> b5a6193fdd68 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 22138f6c6841 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.030 104.960 104.960 qs_mol_dyn_low 1 2.0 0.005 0.005 104.513 104.515 qs_forces 11 3.9 0.002 0.003 104.456 104.456 qs_energies 11 4.9 0.001 0.001 92.786 92.786 scf_env_do_scf 11 5.9 0.001 0.001 76.754 76.754 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.503 65.503 velocity_verlet 10 3.0 0.002 0.002 64.670 64.691 rebuild_ks_matrix 119 8.3 0.001 0.001 28.153 28.154 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 28.152 28.153 dbcsr_multiply_generic 2286 12.5 0.158 0.160 26.934 27.020 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.123 26.124 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.588 22.598 calculate_rho_elec 119 8.7 0.926 0.929 22.587 22.597 qs_scf_new_mos 108 7.5 0.001 0.001 21.962 21.970 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.961 21.969 ot_scf_mini 108 9.5 0.003 0.003 19.922 19.923 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.287 17.320 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.897 14.904 sum_up_and_integrate 119 10.3 0.003 0.003 14.739 14.812 integrate_v_rspace 119 11.3 0.367 0.371 14.637 14.710 multiply_cannon 2286 13.5 0.369 0.371 13.522 13.539 multiply_cannon_loop 2286 14.5 0.280 0.281 12.324 12.342 make_m2s 4572 13.5 0.048 0.049 11.676 11.716 ot_mini 108 10.5 0.001 0.001 11.586 11.587 make_images 4572 14.5 1.248 1.260 11.486 11.526 density_rs2pw 119 9.7 0.008 0.009 11.260 11.375 init_scf_loop 11 6.9 0.000 0.000 11.166 11.166 grid_collocate_task_list 119 9.7 10.370 10.465 10.370 10.465 pw_gpu_r3dc1d_3d_ps 606 13.1 2.417 2.429 8.861 8.870 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.310 8.483 pw_gpu_c1dr3d_3d_ps 595 14.2 2.279 2.301 8.396 8.437 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.179 8.179 grid_integrate_task_list 119 12.3 7.607 7.684 7.607 7.684 prepare_preconditioner 11 7.9 0.000 0.000 7.642 7.644 make_preconditioner 11 8.9 0.000 0.000 7.642 7.644 init_scf_run 11 5.9 0.000 0.000 7.172 7.172 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.172 7.172 qs_ot_get_derivative 108 11.5 0.002 0.002 7.025 7.026 hybrid_alltoall_any 4725 16.4 5.000 5.048 6.934 6.938 make_images_data 4572 15.5 0.060 0.061 6.809 6.816 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.426 6.677 potential_pw2rs 119 12.3 0.038 0.038 6.663 6.663 multiply_cannon_multrec 4572 15.5 2.087 2.087 6.560 6.571 ot_diis_step 108 11.5 0.006 0.006 4.537 4.537 mp_alltoall_z22v 1201 15.6 4.422 4.466 4.422 4.466 build_core_ppl_forces 11 5.9 4.247 4.364 4.247 4.364 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.178 4.237 wfi_extrapolate 11 7.9 0.001 0.001 4.177 4.177 dbcsr_mm_accdrv_process 9594 16.2 1.341 1.704 4.084 4.097 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.953 3.958 apply_single 119 13.6 0.001 0.001 3.953 3.957 mp_waitall_1 64495 16.9 3.893 3.940 3.893 3.940 dbcsr_complete_redistribute 329 12.2 1.323 1.323 3.467 3.720 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.564 3.634 calculate_dm_sparse 119 9.5 0.001 0.001 3.531 3.538 qs_ot_get_p 119 10.4 0.001 0.001 3.474 3.475 multiply_cannon_sync_h2d 4572 15.5 3.291 3.304 3.291 3.304 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.181 3.181 transfer_rs2pw 487 10.6 0.009 0.009 2.719 2.885 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.877 2.877 pw_poisson_solve 119 10.3 0.003 0.003 2.795 2.799 qs_create_task_list 11 7.9 0.000 0.000 2.669 2.798 generate_qs_task_list 11 8.9 1.241 1.263 2.669 2.798 yz_to_x 606 14.1 0.482 0.485 2.720 2.746 x_to_yz 595 15.2 0.515 0.519 2.699 2.710 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.697 2.699 calculate_first_density_matrix 1 7.0 0.000 0.000 2.512 2.512 jit_kernel_multiply 10 15.9 2.102 2.474 2.102 2.474 transfer_rs2pw_140 130 11.5 1.583 1.596 2.265 2.437 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.430 2.430 cp_fm_cholesky_invert 11 10.9 2.384 2.385 2.384 2.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.336 2.336 pw_gpu_fg 606 14.1 2.256 2.269 2.256 2.269 qs_ot_p2m_diag 50 11.0 0.091 0.093 2.244 2.246 build_core_ppl 11 7.9 2.171 2.213 2.171 2.213 dbcsr_special_finalize 6858 15.5 0.042 0.042 2.150 2.153 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.96, 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=73.314, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.37, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.607, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.0, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.422, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.247, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 96.094 96.094 qs_mol_dyn_low 1 2.0 0.005 0.005 95.641 95.644 qs_forces 11 3.9 0.002 0.002 95.592 95.592 qs_energies 11 4.9 0.001 0.001 84.018 84.019 scf_env_do_scf 11 5.9 0.001 0.001 67.485 67.485 velocity_verlet 10 3.0 0.002 0.002 60.238 60.255 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.161 56.161 rebuild_ks_matrix 107 8.3 0.001 0.001 25.802 25.805 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 25.801 25.804 dbcsr_multiply_generic 1966 12.4 0.141 0.141 24.203 24.209 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.666 23.669 qs_scf_new_mos 96 7.5 0.001 0.001 19.402 19.409 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.401 19.408 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.014 18.033 calculate_rho_elec 107 8.7 0.838 0.839 18.014 18.033 ot_scf_mini 96 9.5 0.003 0.003 17.576 17.577 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.677 15.705 sum_up_and_integrate 107 10.3 0.002 0.002 13.741 13.760 integrate_v_rspace 107 11.3 0.338 0.338 13.647 13.667 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.484 13.517 multiply_cannon 1966 13.4 0.319 0.323 12.289 12.292 multiply_cannon_loop 1966 14.4 0.246 0.249 11.287 11.330 init_scf_loop 11 6.9 0.000 0.000 11.239 11.239 make_m2s 3932 13.4 0.043 0.043 10.365 10.390 ot_mini 96 10.5 0.001 0.001 10.323 10.326 density_rs2pw 107 9.7 0.008 0.008 10.150 10.268 make_images 3932 14.4 1.089 1.093 10.196 10.221 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.935 8.935 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.222 8.366 pw_gpu_r3dc1d_3d_ps 546 13.1 2.203 2.208 8.052 8.054 prepare_preconditioner 11 7.9 0.000 0.000 7.809 7.810 make_preconditioner 11 8.9 0.000 0.000 7.809 7.810 pw_gpu_c1dr3d_3d_ps 535 14.2 2.068 2.080 7.598 7.624 grid_integrate_task_list 107 12.3 7.253 7.272 7.253 7.272 grid_collocate_task_list 107 9.7 7.001 7.088 7.001 7.088 init_scf_run 11 5.9 0.000 0.000 6.916 6.916 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.916 6.916 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.633 6.894 qs_ot_get_derivative 96 11.5 0.002 0.002 6.341 6.343 multiply_cannon_multrec 3932 15.4 1.837 1.874 6.211 6.218 hybrid_alltoall_any 4079 16.3 4.499 4.531 6.154 6.189 potential_pw2rs 107 12.3 0.034 0.034 6.056 6.057 make_images_data 3932 15.4 0.054 0.054 6.023 6.035 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.450 4.575 build_core_ppl_forces 11 5.9 4.194 4.311 4.194 4.311 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.080 4.133 dbcsr_mm_accdrv_process 8450 16.1 0.934 0.941 4.010 4.045 mp_alltoall_z22v 1081 15.6 3.952 3.975 3.952 3.975 ot_diis_step 96 11.5 0.006 0.006 3.959 3.959 wfi_extrapolate 11 7.9 0.002 0.002 3.908 3.908 dbcsr_complete_redistribute 317 12.2 1.312 1.323 3.615 3.881 qs_create_task_list 11 7.9 0.000 0.000 3.565 3.636 generate_qs_task_list 11 8.9 1.535 1.549 3.565 3.635 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.493 3.493 apply_single 107 13.6 0.001 0.001 3.492 3.493 mp_waitall_1 55487 16.8 3.381 3.431 3.381 3.431 calculate_dm_sparse 107 9.5 0.001 0.001 3.326 3.334 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.203 3.203 qs_ot_get_p 107 10.4 0.001 0.001 3.050 3.054 multiply_cannon_sync_h2d 3932 15.4 2.865 2.912 2.865 2.912 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.854 2.870 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.863 2.864 transfer_rs2pw 439 10.6 0.008 0.008 2.459 2.623 calculate_first_density_matrix 1 7.0 0.000 0.000 2.553 2.554 jit_kernel_multiply 11 15.6 2.500 2.542 2.500 2.542 pw_poisson_solve 107 10.3 0.003 0.003 2.530 2.534 yz_to_x 546 14.1 0.437 0.438 2.447 2.468 cp_fm_cholesky_invert 11 10.9 2.444 2.444 2.444 2.444 x_to_yz 535 15.2 0.466 0.466 2.408 2.409 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.315 2.316 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.252 2.267 transfer_rs2pw_140 118 11.5 1.436 1.444 2.056 2.221 build_core_ppl 11 7.9 2.141 2.180 2.141 2.180 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.104 2.105 pw_gpu_fg 546 14.1 2.052 2.057 2.052 2.057 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.772 2.036 qs_ot_p2m_diag 44 11.0 0.082 0.082 1.993 1.994 build_kinetic_matrix_low 22 6.9 1.854 1.868 1.956 1.971 dbcsr_special_finalize 5898 15.4 0.038 0.038 1.953 1.961 build_overlap_matrix_low 22 6.9 1.820 1.827 1.916 1.923 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.094, 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=69.195, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.253, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.499, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.194, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.952, 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 0.047 0.050 250.364 250.364 qs_mol_dyn_low 1 2.0 0.005 0.005 249.586 249.588 qs_forces 11 3.9 0.002 0.002 249.533 249.533 qs_energies 11 4.9 0.001 0.001 216.308 216.309 velocity_verlet 10 3.0 0.002 0.002 197.041 197.059 scf_env_do_scf 11 5.9 0.001 0.002 194.586 194.586 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 169.460 169.460 rebuild_ks_matrix 117 8.5 0.001 0.001 128.728 128.734 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 128.728 128.733 qs_ks_update_qs_env 120 7.8 0.001 0.001 114.554 114.556 fft_wrap_pw1pw2 2000 12.9 0.047 0.048 71.912 71.979 qs_vxc_create 117 10.5 0.004 0.004 68.892 68.930 xc_vxc_pw_create 117 11.5 1.538 1.558 68.888 68.927 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.162 68.212 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.488 62.497 calculate_rho_elec 117 8.9 1.312 1.312 62.487 62.496 sum_up_and_integrate 117 10.5 0.003 0.003 45.036 45.098 integrate_v_rspace 117 11.5 0.228 0.228 44.837 44.898 grid_collocate_task_list 117 9.9 42.160 42.251 42.160 42.251 xc_rho_set_and_dset_create 117 12.5 0.955 0.966 40.275 40.361 xc_pw_derive 702 13.5 0.010 0.011 40.119 40.140 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.865 10.886 38.396 38.427 pw_gpu_r3dc1d_3d_ps 947 14.5 9.759 9.814 33.457 33.490 grid_integrate_task_list 117 12.5 33.288 33.338 33.288 33.338 xc_pw_divergence 117 12.5 0.006 0.006 26.670 26.727 init_scf_loop 14 6.8 0.001 0.001 25.058 25.059 mp_alltoall_z22v 2000 16.9 19.376 19.515 19.376 19.515 density_rs2pw 117 9.9 0.010 0.010 18.987 19.088 dbcsr_multiply_generic 2035 12.5 0.153 0.155 18.889 18.951 xc_functional_eval 117 13.5 0.002 0.002 18.478 18.529 pbe_lda_eval 117 14.5 18.477 18.527 18.477 18.527 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.051 18.206 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.989 14.991 qs_scf_new_mos 106 7.8 0.001 0.001 13.923 13.930 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.922 13.929 x_to_yz 1053 16.2 2.618 2.620 12.797 12.823 ot_scf_mini 106 9.8 0.003 0.003 12.465 12.470 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.960 11.960 potential_pw2rs 117 12.5 0.061 0.061 11.321 11.331 yz_to_x 947 15.5 1.855 1.856 11.052 11.165 multiply_cannon 2035 13.5 0.318 0.320 9.469 9.490 build_core_ppl_forces 11 5.9 9.298 9.464 9.298 9.464 init_scf_run 11 5.9 0.000 0.000 9.252 9.252 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.251 9.251 prepare_preconditioner 14 7.8 0.000 0.000 9.032 9.035 make_preconditioner 14 8.8 0.000 0.000 9.032 9.035 pw_gpu_sf 1053 16.2 8.657 8.671 8.657 8.671 multiply_cannon_loop 2035 14.5 0.253 0.256 8.385 8.410 make_m2s 4070 13.5 0.047 0.048 7.870 7.873 pw_gpu_fg 947 15.5 7.790 7.816 7.790 7.816 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.694 7.728 make_images 4070 14.5 1.066 1.079 7.678 7.680 ot_mini 106 10.8 0.001 0.001 7.598 7.602 wfi_extrapolate 11 7.9 0.002 0.002 7.171 7.171 pw_gpu_ffc 1053 16.2 6.057 6.059 6.057 6.059 build_kinetic_matrix_low 22 6.9 5.551 5.556 5.643 5.647 build_overlap_matrix_low 22 6.9 5.435 5.476 5.520 5.562 pw_poisson_solve 117 10.5 0.003 0.003 4.903 4.907 pw_gpu_cff 947 15.5 4.793 4.794 4.793 4.794 qs_ot_get_derivative 106 11.8 0.002 0.002 4.680 4.684 transfer_rs2pw 479 10.8 0.009 0.010 4.415 4.546 make_full_single_inverse 14 9.8 0.002 0.002 4.497 4.497 multiply_cannon_multrec 4070 15.5 1.786 1.820 4.412 4.434 pw_derive 1053 13.8 4.202 4.210 4.202 4.210 make_images_data 4070 15.5 0.056 0.058 4.095 4.113 hybrid_alltoall_any 4213 16.4 2.845 2.850 4.082 4.098 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.896 3.909 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.730 3.881 transfer_rs2pw_200 128 11.7 2.647 2.675 3.677 3.814 build_core_ppl 11 7.9 3.527 3.577 3.527 3.577 mp_waitall_1 57459 16.9 3.545 3.571 3.545 3.571 transfer_pw2rs 479 13.4 0.007 0.007 3.211 3.215 ot_diis_step 106 11.8 0.005 0.006 2.897 2.897 arnoldi_generalized_ev 14 10.8 0.000 0.001 2.836 2.837 pw_copy 1755 13.0 2.826 2.828 2.826 2.828 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.797 2.798 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.730 2.734 gev_build_subspace 23 11.5 0.011 0.011 2.612 2.612 transfer_pw2rs_200 128 14.1 1.655 1.665 2.578 2.579 qs_create_task_list 11 7.9 0.000 0.000 2.535 2.553 generate_qs_task_list 11 8.9 1.427 1.436 2.535 2.553 dbcsr_complete_redistribute 323 11.8 0.965 1.010 2.313 2.521 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.481 2.489 apply_single 120 13.8 0.001 0.001 2.480 2.489 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.419 2.424 2.425 2.430 dbcsr_mm_accdrv_process 9388 16.2 0.827 1.149 2.352 2.369 pw_poisson_set 118 11.5 0.005 0.006 2.210 2.213 calculate_dm_sparse 117 9.7 0.001 0.001 2.187 2.187 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.076 2.081 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.046 2.050 pw_integral_ab_c1d_c1d_gs 117 11.5 1.886 1.889 1.907 1.910 multiply_cannon_sync_h2d 4070 15.5 1.830 1.899 1.830 1.899 qs_ot_get_p 120 10.5 0.001 0.001 1.702 1.705 pw_axpy 1170 12.0 1.638 1.642 1.638 1.642 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.551 1.617 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.561 1.564 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.395 1.548 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.532 1.538 dbcsr_merge_single_wm 4070 16.5 0.140 0.142 1.443 1.446 cp_fm_cholesky_invert 14 10.8 1.418 1.418 1.418 1.418 mp_sendrecv_dv 479 12.8 1.258 1.361 1.258 1.361 calculate_rho_core 11 7.9 0.175 0.177 1.306 1.339 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.293 1.326 jit_kernel_multiply 11 15.2 0.986 1.320 0.986 1.320 dbcsr_dot 1125 12.2 1.221 1.232 1.302 1.311 calculate_first_density_matrix 1 7.0 0.000 0.000 1.249 1.249 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.034 1.099 dbcsr_sort_data 4070 17.5 1.015 1.020 1.015 1.020 dbcsr_finalize 4628 13.9 0.063 0.064 0.949 1.002 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.976 0.976 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.805 0.954 dbcsr_merge_all 4098 15.1 0.186 0.187 0.836 0.888 build_core_ppnl_forces 11 5.9 0.837 0.852 0.837 0.852 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.842 0.844 dbcsr_copy 7812 13.3 0.207 0.207 0.826 0.833 mp_alltoall_d11v 1899 13.8 0.811 0.830 0.811 0.830 cp_fm_cholesky_decompose 28 10.5 0.763 0.828 0.763 0.828 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.813 0.814 calculate_ptrace_kp 234 9.5 0.001 0.001 0.812 0.814 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.789 0.789 grid_create_task_list 11 9.9 0.774 0.774 0.774 0.774 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.710 0.718 cp_fm_uplo_to_full 47 13.4 0.546 0.703 0.546 0.703 qs_init_subsys 1 2.0 0.001 0.001 0.689 0.689 make_images_pack 4070 15.5 0.669 0.672 0.683 0.686 qs_env_setup 1 3.0 0.000 0.000 0.681 0.682 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.680 0.681 pw_env_rebuild 1 5.0 0.000 0.000 0.680 0.681 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.666 0.666 pw_grid_setup 4 6.0 0.000 0.000 0.654 0.655 pw_grid_setup_internal 4 7.0 0.007 0.007 0.642 0.643 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.630 0.631 cp_fm_diag_elpa_base 19 14.0 0.620 0.622 0.630 0.630 make_basis_sm 14 9.3 0.001 0.001 0.584 0.584 transfer_rs2pw_70 117 11.9 0.394 0.394 0.572 0.578 dbcsr_copy_into_existing 22 7.9 0.561 0.567 0.561 0.567 pw_zero 585 13.0 0.557 0.558 0.557 0.558 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.551 0.551 mp_sum_d 3821 11.6 0.412 0.549 0.412 0.549 acc_transpose_blocks 4070 15.5 0.024 0.024 0.542 0.549 dbcsr_mm_accdrv_process_sort 9388 17.2 0.538 0.543 0.538 0.543 pw_grid_sort 4 8.0 0.380 0.382 0.513 0.516 transfer_pw2rs_70 117 14.5 0.317 0.319 0.491 0.492 dbcsr_sort_indices 10929 16.5 0.455 0.456 0.455 0.456 parallel_gemm_fm_cosma 96 8.9 0.425 0.427 0.425 0.427 compute_matrix_w 11 5.9 0.000 0.000 0.421 0.423 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.421 0.423 ot_scf_init 14 7.8 0.002 0.002 0.416 0.419 dbcsr_data_copy_aa2 2343 15.5 0.394 0.405 0.394 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.403 0.403 calculate_ecore_overlap 22 5.9 0.002 0.002 0.206 0.381 mp_sum_l 6134 13.5 0.335 0.372 0.335 0.372 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.233 0.236 0.357 0.362 mp_alltoall_i22 633 13.6 0.210 0.355 0.210 0.355 dbcsr_desymmetrize_deep 143 11.8 0.091 0.091 0.346 0.350 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.342 0.343 dbcsr_add_d 1795 13.1 0.003 0.003 0.337 0.338 dbcsr_add_anytype 1795 14.1 0.180 0.182 0.334 0.335 setup_rec_index_2d 4070 14.5 0.322 0.322 0.322 0.322 distribute_tasks 11 9.9 0.319 0.320 0.319 0.320 pw_scale 468 12.0 0.305 0.309 0.305 0.309 integrate_v_core_rspace 11 7.9 0.070 0.070 0.307 0.309 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.275 0.279 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.270 0.274 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.267 pw_multiply_with 117 11.5 0.262 0.263 0.262 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.247 0.249 0.259 0.261 dbcsr_mm_sched_finalize 2035 18.5 0.242 0.247 0.247 0.251 acc_transpose_blocks_sync 12210 16.5 0.243 0.251 0.243 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=250.364, 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=126.19800000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.16, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.288, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.376, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.477, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.865, 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 0.213 0.216 1085.291 1085.291 qs_mol_dyn_low 1 2.0 0.004 0.005 1082.848 1082.851 qs_forces 11 3.9 0.002 0.002 1082.796 1082.797 qs_energies 11 4.9 0.001 0.001 974.265 974.266 scf_env_do_scf 11 5.9 0.001 0.002 933.822 933.823 velocity_verlet 10 3.0 0.002 0.002 864.066 864.085 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 837.567 837.567 rebuild_ks_matrix 117 8.5 0.001 0.001 790.348 790.349 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 790.347 790.348 qs_ks_update_qs_env 119 7.8 0.002 0.002 697.135 697.139 qs_vxc_create 117 10.5 0.004 0.004 540.895 540.899 xc_vxc_pw_create 117 11.5 4.921 4.934 540.891 540.895 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 455.955 456.963 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.012 437.092 438.099 xc_rho_set_and_dset_create 117 12.5 6.313 6.319 405.282 406.407 xc_functional_eval 234 13.5 0.004 0.004 297.386 298.513 libxc_lda_eval 234 14.5 297.376 298.503 297.383 298.509 qs_rho_update_rho_low 117 7.9 0.001 0.001 235.332 235.334 calculate_rho_elec 234 8.9 7.243 7.243 235.330 235.332 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.188 129.293 227.851 228.880 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.453 127.493 228.011 228.030 xc_pw_derive 702 13.5 0.012 0.012 196.102 197.221 sum_up_and_integrate 117 10.5 0.005 0.005 193.200 193.409 integrate_v_rspace 234 11.5 0.447 0.448 192.311 192.520 density_rs2pw 234 9.9 0.022 0.022 173.338 173.749 xc_pw_divergence 117 12.5 0.007 0.008 129.401 130.479 potential_pw2rs 234 12.5 0.296 0.300 102.526 102.610 init_scf_loop 13 6.8 0.001 0.001 96.189 96.189 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 94.015 94.016 grid_integrate_task_list 234 12.5 89.338 89.463 89.338 89.463 mp_alltoall_z22v 3053 16.6 75.780 76.612 75.780 76.612 grid_collocate_task_list 234 9.9 54.621 55.051 54.621 55.051 yz_to_x 1532 15.1 7.863 7.871 47.475 48.243 x_to_yz 1521 16.1 9.662 9.668 45.830 45.895 transfer_rs2pw 947 10.9 0.020 0.020 37.476 37.950 transfer_rs2pw_400 245 11.8 26.723 26.937 32.891 33.337 pw_gpu_sf 1521 16.1 32.674 32.802 32.674 32.802 pw_gpu_fg 1532 15.1 31.029 31.030 31.029 31.030 transfer_pw2rs 947 13.5 0.016 0.017 30.961 30.966 transfer_pw2rs_400 245 14.3 21.891 22.135 27.558 27.583 init_scf_run 11 5.9 0.000 0.000 25.771 25.771 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.770 25.770 pw_gpu_ffc 1521 16.1 22.026 22.030 22.026 22.030 wfi_extrapolate 11 7.9 0.002 0.002 21.967 21.967 pw_gpu_cff 1532 15.1 19.995 20.152 19.995 20.152 dbcsr_multiply_generic 2100 12.6 0.154 0.155 19.665 19.895 pw_poisson_solve 117 10.5 0.004 0.004 18.365 18.371 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.844 14.966 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.318 14.509 qs_scf_new_mos 106 7.8 0.001 0.001 14.382 14.385 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.381 14.385 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.155 14.155 ot_scf_mini 106 9.8 0.003 0.003 12.915 12.918 pw_derive 1053 13.8 12.606 12.607 12.606 12.607 multiply_cannon 2100 13.6 0.321 0.323 9.853 9.878 pw_copy 2223 13.1 9.605 9.629 9.605 9.629 mp_waitall_1 59747 17.0 9.322 9.512 9.322 9.512 prepare_preconditioner 13 7.8 0.000 0.000 8.913 8.913 make_preconditioner 13 8.8 0.000 0.000 8.913 8.913 pw_integral_ab_c1d_c1d_gs 117 11.5 8.502 8.564 8.891 8.906 multiply_cannon_loop 2100 14.6 0.260 0.262 8.755 8.763 mp_sendrecv_dv 947 12.9 7.439 8.125 7.439 8.125 ot_mini 106 10.8 0.001 0.001 7.865 7.867 make_m2s 4200 13.6 0.046 0.046 7.832 7.846 make_images 4200 14.6 1.069 1.082 7.641 7.655 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.401 7.414 pw_poisson_set 118 11.5 0.007 0.007 7.028 7.034 build_core_ppl_forces 11 5.9 6.708 6.889 6.708 6.889 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.386 6.432 pw_axpy 1638 11.7 6.117 6.134 6.117 6.134 calculate_rho_core 11 7.9 0.466 0.468 5.232 5.275 qs_ot_get_derivative 106 11.8 0.002 0.002 4.908 4.912 build_kinetic_matrix_low 22 6.9 4.765 4.767 4.851 4.852 build_overlap_matrix_low 22 6.9 4.710 4.719 4.790 4.802 multiply_cannon_multrec 4200 15.6 1.814 1.818 4.488 4.496 make_full_single_inverse 13 9.8 0.002 0.002 4.287 4.287 hybrid_alltoall_any 4338 16.5 2.819 2.822 4.081 4.109 make_images_data 4200 15.6 0.057 0.057 4.069 4.092 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.803 3.952 transfer_rs2pw_140 234 11.9 2.826 2.831 3.856 3.893 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.027 3.122 ot_diis_step 106 11.8 0.005 0.005 2.935 2.935 build_core_ppl 11 7.9 2.768 2.823 2.768 2.823 transfer_pw2rs_140 234 14.5 1.742 1.745 2.754 2.774 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.715 2.716 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.674 2.675 dbcsr_complete_redistribute 312 11.8 1.040 1.057 2.394 2.553 gev_build_subspace 22 11.5 0.010 0.010 2.506 2.506 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.499 2.501 apply_single 119 13.8 0.001 0.001 2.499 2.501 dbcsr_mm_accdrv_process 9484 16.3 0.977 1.080 2.400 2.401 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.319 2.324 2.325 2.330 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.261 2.263 pw_zero 702 12.6 2.232 2.254 2.232 2.254 calculate_dm_sparse 117 9.7 0.001 0.001 2.220 2.221 qs_init_subsys 1 2.0 0.001 0.001 2.134 2.134 qs_env_setup 1 3.0 0.000 0.000 2.125 2.126 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.125 2.126 pw_env_rebuild 1 5.0 0.000 0.000 2.125 2.126 multiply_cannon_sync_h2d 4200 15.6 2.075 2.102 2.075 2.102 pw_grid_setup 4 6.0 0.000 0.000 2.057 2.058 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.054 2.055 pw_grid_setup_internal 4 7.0 0.021 0.022 2.023 2.024 qs_create_task_list 11 7.9 0.000 0.000 1.906 1.966 generate_qs_task_list 11 8.9 0.972 0.980 1.906 1.966 qs_ot_get_p 119 10.6 0.001 0.001 1.825 1.825 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.781 1.799 pw_grid_sort 4 8.0 1.233 1.233 1.673 1.674 mp_sum_d 3885 11.5 1.158 1.583 1.158 1.583 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.551 1.557 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.549 1.553 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.394 1.543 dbcsr_merge_single_wm 4200 16.6 0.144 0.145 1.431 1.438 integrate_v_core_rspace 11 7.9 0.161 0.162 1.411 1.414 cp_fm_cholesky_invert 13 10.8 1.369 1.369 1.369 1.369 multiply_cannon_metrocomm1 4200 15.6 0.012 0.013 1.320 1.350 dbcsr_dot 1134 12.2 1.215 1.216 1.296 1.299 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.273 1.290 calculate_first_density_matrix 1 7.0 0.000 0.000 1.254 1.254 pw_scale 585 11.9 1.119 1.126 1.119 1.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1085.291, 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=366.15599999999995, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=297.376, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.188, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.453, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.338, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.78, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 113.100 113.101 qs_energies 1 2.0 0.000 0.000 112.760 112.762 mp2_main 1 3.0 0.000 0.000 105.817 105.819 mp2_gpw_main 1 4.0 0.000 0.000 104.013 104.015 rpa_ri_compute_en 1 5.0 0.000 0.000 96.280 96.281 rpa_num_int 1 6.0 0.001 0.001 96.270 96.272 dbt_total 2336 9.6 0.022 0.023 77.215 77.217 compute_mat_P_omega 1 7.0 0.002 0.002 73.856 73.858 compute_mat_P_omega_contract 10 8.0 5.615 5.722 73.529 73.535 dbt_contract 787 11.0 0.051 0.051 50.277 50.285 dbt_tas_total 1149 12.2 0.150 0.152 38.500 38.501 dbt_tas_multiply 807 12.1 0.003 0.003 37.776 37.776 dbt_tas_dbm 807 14.1 0.006 0.006 29.233 29.233 dbt_copy 1107 10.7 0.070 0.071 27.600 28.077 dbm_multiply 807 16.1 27.652 27.982 27.652 27.982 compute_mat_P_omega_calc_M_occ 250 9.0 5.613 5.651 25.878 25.878 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.844 19.196 dbt_reshape 594 11.8 7.750 8.088 18.543 18.786 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.259 16.259 compute_QP_energies 1 7.0 0.000 0.000 16.167 16.167 compute_self_energy_cubic_gw 1 8.0 0.128 0.129 16.167 16.167 dbt_tas_reserve_blocks_index 3266 14.3 0.734 0.740 11.515 11.664 dbm_reserve_blocks 3634 15.3 11.098 11.241 11.098 11.241 dbt_crop 1042 12.0 7.380 7.447 9.808 9.909 dbt_reserve_blocks_index 2347 13.0 0.347 0.347 9.722 9.756 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 9.514 9.566 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.159 9.159 mp_waitall_2 2656 15.9 8.776 8.804 8.776 8.804 dbt_communicate_buffer 594 12.8 0.013 0.013 7.932 7.946 dbt_tas_mm_2 251 15.0 0.003 0.003 7.796 7.796 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.723 7.723 contract_cubic_gw 21 9.0 0.000 0.000 7.428 7.428 scf_env_do_scf 1 3.0 0.000 0.000 6.371 6.371 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.371 6.371 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.871 5.882 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.837 5.841 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.826 4.836 dbt_tas_copy 511 11.5 2.624 2.685 4.560 4.737 multiply_cannon 30 9.1 0.012 0.017 4.623 4.628 multiply_cannon_loop 30 10.1 0.005 0.005 4.563 4.571 mp_sync 8688 11.6 3.266 4.150 3.266 4.150 multiply_cannon_multrec 60 11.1 0.268 0.292 3.926 4.007 trace_sigma_gw 21 9.0 0.564 0.576 3.556 3.556 dbcsr_mm_accdrv_process 328 12.3 0.402 0.780 3.366 3.437 jit_kernel_multiply 17 11.4 2.957 3.407 2.957 3.407 qs_scf_new_mos 17 5.0 0.000 0.000 3.230 3.248 get_2c_integrals 1 6.0 0.000 0.000 2.943 2.943 dbt_split_copyback 70 10.6 1.236 1.274 2.842 2.870 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.236 0.240 2.512 2.665 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.609 2.614 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.610 2.610 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.580 2.580 rebuild_ks_matrix 17 6.0 0.000 0.000 2.572 2.572 convert_to_new_pgrid 2421 14.1 0.038 0.039 2.532 2.546 dbm_copy 1614 15.1 2.494 2.508 2.494 2.508 build_3c_integrals 5 6.0 1.584 1.621 2.259 2.413 dbt_change_pgrid 4 12.0 0.002 0.002 2.273 2.309 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=113.1, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=50.443999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.652, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.098, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.776, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.75, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.38, 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 0.022 219.572 219.572 qs_forces 1 2.0 0.000 0.000 219.091 219.091 rebuild_ks_matrix 7 6.6 0.000 0.000 214.839 214.840 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 214.839 214.840 hfx_ks_matrix 7 8.6 0.000 0.000 210.506 210.507 dbt_total 849 11.0 0.010 0.010 156.132 156.132 hfx_ri_update_ks 7 9.6 0.000 0.000 121.280 121.280 hfx_ri_update_ks_Pmat 7 10.6 24.700 24.751 121.274 121.275 qs_energies 1 3.0 0.000 0.000 116.355 116.355 scf_env_do_scf 1 4.0 0.000 0.000 114.336 114.336 qs_ks_update_qs_env 8 6.0 0.000 0.000 112.149 112.150 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 102.698 102.698 hfx_ri_update_forces 1 7.0 1.133 1.139 89.224 89.224 dbt_contract 207 12.4 0.055 0.056 88.347 88.348 dbt_tas_total 369 13.4 0.085 0.086 71.476 71.476 dbt_tas_multiply 216 13.5 0.001 0.001 68.436 68.436 dbt_copy 423 11.8 0.048 0.049 62.419 62.491 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 59.225 59.225 init_scf_loop 2 5.0 0.000 0.000 55.109 55.109 dbt_tas_dbm 216 15.5 0.002 0.002 53.608 53.608 hfx_ri_forces_Pmat_3c 1 8.0 3.697 3.733 50.395 50.414 dbm_multiply 216 17.5 50.251 50.347 50.251 50.347 dbt_reshape 175 13.2 21.411 21.662 47.955 48.356 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.387 34.387 precalc_derivatives 1 8.0 2.041 2.046 32.443 32.443 mp_waitall_2 1022 16.5 24.495 24.521 24.495 24.521 dbt_tas_mm_2 91 16.5 0.001 0.001 22.878 22.878 dbt_communicate_buffer 175 14.2 0.005 0.005 20.395 20.463 dbt_tas_reserve_blocks_index 1323 15.4 1.941 1.946 19.472 19.539 dbt_crop 372 13.7 15.014 15.195 19.333 19.449 dbm_reserve_blocks 1491 16.3 18.193 18.262 18.193 18.262 build_3c_derivatives 3 9.0 2.919 3.004 18.073 18.089 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.902 17.902 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.628 17.628 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.986 17.228 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.540 16.540 dbt_reserve_blocks_index 889 14.5 0.688 0.691 15.900 16.228 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.582 15.904 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.246 11.298 dbt_tas_copy 248 12.5 4.789 4.891 8.802 9.289 mp_sync 2901 12.8 8.140 8.369 8.140 8.369 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.728 5.728 dbt_tas_replicate 168 15.1 2.451 2.479 5.387 5.401 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.948 4.957 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.836 1.844 4.813 4.821 dbt_tas_reserve_blocks_templat 266 13.6 0.119 0.123 4.078 4.466 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=219.572, 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=80.52199999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.251, 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=24.7, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.495, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.411, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.193, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.012 107.373 107.373 qs_energies 1 2.0 0.000 0.000 107.156 107.156 mp2_main 1 3.0 0.000 0.000 99.861 99.861 mp2_gpw_main 1 4.0 0.001 0.001 99.429 99.429 mp2_ri_gpw_compute_in 1 5.0 0.579 0.581 53.874 53.898 mp2_ri_gpw_compute_en 1 5.0 0.109 0.110 45.490 45.512 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 45.315 45.341 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.146 13.225 42.750 42.751 dbcsr_multiply_generic 2666 8.0 0.175 0.175 23.758 23.843 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.781 22.866 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.745 0.748 16.925 16.960 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.516 16.579 local_gemm 1040 8.0 16.181 16.219 16.181 16.219 make_m2s 5332 9.0 0.061 0.063 13.525 13.548 make_images 5332 10.0 2.370 2.411 13.324 13.350 multiply_cannon 2666 9.0 0.441 0.443 9.512 9.619 hybrid_alltoall_any 6683 11.6 8.986 9.010 9.272 9.297 make_images_data 5332 11.0 0.077 0.079 9.186 9.207 multiply_cannon_loop 2666 10.0 0.216 0.219 8.265 8.370 integrate_v_rspace 1338 8.0 1.112 1.115 8.031 8.056 get_2c_integrals 1 6.0 0.005 0.005 7.979 7.981 fft_wrap_pw1pw2 26668 10.4 0.144 0.145 7.843 7.913 collocate_function 1328 8.0 5.404 5.419 7.350 7.420 compute_2c_integrals 1 7.0 0.007 0.009 7.382 7.384 compute_2c_integrals_loop_lm 1 8.0 0.015 0.024 7.171 7.193 mp2_eri_2c_integrate_gpw 1 9.0 2.152 2.169 7.156 7.187 scf_env_do_scf 1 3.0 0.000 0.000 6.369 6.370 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.369 6.370 mp2_ri_gpw_compute_en_comm 221 7.0 1.118 1.123 6.191 6.211 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.877 3.894 5.776 5.777 grid_integrate_task_list 1338 9.0 5.547 5.571 5.547 5.571 mp2_ri_gpw_compute_en_ener 1040 7.0 5.303 5.331 5.303 5.331 qs_scf_new_mos 10 5.0 0.000 0.000 4.652 4.660 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.391 4.476 multiply_cannon_multrec 2676 11.0 1.900 1.947 4.112 4.169 mp_sendrecv_dm3 442 8.0 3.970 3.985 3.970 3.985 pw_gpu_r3dc1d_3d 13282 12.2 3.784 3.851 3.784 3.851 eigensolver 11 5.8 0.002 0.002 3.274 3.275 potential_pw2rs 2666 10.0 0.107 0.107 2.824 2.842 pw_gpu_c1dr3d_3d 13280 12.7 2.768 2.773 2.768 2.773 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.582 2.582 cp_fm_diag_elpa_base 11 7.8 2.490 2.509 2.581 2.581 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.472 2.486 collocate_single_gaussian 1328 10.0 0.100 0.101 2.386 2.401 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.353 2.366 replicate_iaK_2intgroup 1 6.0 2.175 2.180 2.316 2.321 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.279 2.300 fill_local_i_aL 884 7.5 2.288 2.290 2.288 2.290 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.373, 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=58.109, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.181, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.146, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.986, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.547, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.404, 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 0.085 0.087 212.873 212.873 qs_energies 1 2.0 0.000 0.000 211.686 211.687 scf_env_do_scf 1 3.0 0.000 0.000 197.685 197.685 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 197.684 197.684 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.487 107.494 rebuild_ks_matrix 15 6.0 0.000 0.000 107.277 107.284 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 107.277 107.284 qs_vxc_create 15 8.0 0.061 0.122 63.350 63.383 qs_scf_new_mos 15 5.0 0.000 0.000 57.753 57.760 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 55.831 55.882 calculate_dispersion_nonloc 15 9.0 11.437 11.448 54.396 54.426 eigensolver 15 6.0 0.002 0.002 47.245 47.388 sum_up_and_integrate 15 8.0 0.000 0.000 42.346 42.384 integrate_v_rspace 15 9.0 0.051 0.051 42.321 42.359 grid_integrate_task_list 15 10.0 34.500 34.507 34.500 34.507 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.792 29.794 calculate_rho_elec 16 6.0 0.192 0.193 29.792 29.794 pw_gpu_c1dr3d_3d_ps 585 12.1 5.880 5.914 29.005 29.075 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.961 28.966 cp_fm_diag_elpa_base 15 8.0 27.077 27.673 28.956 28.956 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.769 28.801 pw_gpu_r3dc1d_3d_ps 501 11.9 5.563 5.831 26.791 26.811 grid_collocate_task_list 16 7.0 17.488 17.498 17.488 17.498 cp_fm_cholesky_restore 45 7.0 16.270 17.031 16.270 17.031 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.139 14.187 density_rs2pw 16 7.0 0.002 0.002 12.099 12.111 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.536 10.536 mp_alltoall_z22v 1086 14.0 9.996 10.247 9.996 10.247 vdW_energy 15 10.0 9.944 10.033 9.944 10.033 pw_gpu_ffc 585 13.1 9.350 9.367 9.350 9.367 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.201 9.223 xc_vxc_pw_create 15 9.0 0.189 0.192 8.893 8.896 pw_gpu_cff 501 12.9 8.832 8.852 8.832 8.852 potential_pw2rs 15 10.0 0.007 0.007 7.770 7.802 pw_gpu_sf 585 13.1 7.274 7.285 7.274 7.285 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.213 7.277 pw_gpu_fg 501 12.9 6.810 6.844 6.810 6.844 x_to_yz 585 13.1 1.112 1.118 6.468 6.531 dbcsr_complete_redistribute 46 8.3 1.934 1.975 6.090 6.236 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.825 5.833 yz_to_x 501 12.9 0.889 0.889 5.529 5.723 xc_pw_derive 90 11.0 0.001 0.001 5.251 5.293 build_core_ppnl 1 5.0 5.193 5.222 5.193 5.222 xc_rho_set_and_dset_create 15 10.0 0.134 0.136 5.142 5.177 cp_fm_uplo_to_full 30 8.0 3.890 5.097 3.890 5.097 gspace_mixing 14 5.0 0.137 0.138 4.271 4.271 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=212.873, 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=106.10099999999998, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.5, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.077, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.488, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.27, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.437, 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 2.030 2.040 171.794 171.794 qs_energies 1 2.0 0.000 0.000 169.663 169.664 ls_scf 1 3.0 0.000 0.000 161.903 161.903 ls_scf_main 1 4.0 0.001 0.001 149.697 149.697 density_matrix_trs4 5 5.0 0.004 0.004 119.910 119.929 dbcsr_multiply_generic 95 6.2 0.172 0.172 104.115 104.169 multiply_cannon 95 7.2 1.794 2.141 73.151 73.191 multiply_cannon_loop 95 8.2 0.179 0.180 61.166 61.202 multiply_cannon_multrec 190 9.2 46.976 47.201 52.559 52.769 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.832 27.854 make_m2s 190 7.2 0.016 0.016 25.880 25.917 make_images 190 8.2 5.753 6.118 25.295 25.333 matrix_ls_to_qs 5 6.0 0.000 0.000 18.368 18.424 dbcsr_complete_redistribute 11 7.5 11.133 11.169 15.689 15.690 matrix_decluster 5 7.0 0.000 0.000 14.311 14.318 arnoldi_extremal 6 6.2 0.000 0.000 12.221 12.224 arnoldi_normal_ev 6 7.2 0.005 0.005 12.221 12.223 build_subspace 12 8.2 0.034 0.034 11.967 11.967 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.504 11.538 rebuild_ks_matrix 6 7.2 0.000 0.000 11.142 11.143 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.141 11.143 make_images_data 190 9.2 0.007 0.007 10.652 11.106 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.703 10.894 build_dftb_coulomb 6 9.2 0.836 0.839 10.829 10.831 hybrid_alltoall_any 201 10.0 6.899 7.117 10.267 10.716 ls_scf_init_scf 1 4.0 0.000 0.000 10.453 10.454 dbcsr_matrix_vector_mult_local 310 10.0 10.192 10.384 10.196 10.388 tb_ewald_overlap 6 10.2 9.541 9.748 9.541 9.748 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.378 8.379 calculate_norms 380 9.2 8.014 8.247 8.014 8.247 dbcsr_finalize 277 7.6 0.102 0.105 7.862 7.965 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.693 7.694 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.588 7.591 dbcsr_merge_all 247 8.6 1.517 1.584 7.237 7.331 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.044 7.088 build_neighbor_lists_sab_tbe 1 5.0 6.842 6.887 6.842 6.887 setup_rec_index_2d 190 8.2 5.390 5.409 5.390 5.409 dbcsr_data_new 3509 9.3 4.683 5.126 4.683 5.126 dbcsr_copy 443 8.0 0.957 0.976 5.027 5.094 dbcsr_special_finalize 285 9.2 0.005 0.006 4.990 5.002 dbcsr_sort_indices 643 10.1 4.788 4.814 4.788 4.814 dbcsr_add_d 130 6.0 0.001 0.001 4.572 4.664 dbcsr_add_anytype 130 7.0 1.958 1.972 4.571 4.663 dbcsr_mm_accdrv_process 8119 10.0 0.452 0.516 4.428 4.433 mp_waitall_1 2666 10.6 3.702 4.384 3.702 4.384 dbcsr_dot 66 6.3 4.019 4.022 4.261 4.301 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.770 4.125 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.769 4.124 dbcsr_copy_into_existing 5 8.0 4.057 4.105 4.057 4.105 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.737 4.092 dbcsr_mm_accdrv_init 95 11.2 0.298 0.383 3.737 4.092 dbcsr_mm_accdrv_process_sort 8119 11.0 3.911 3.917 3.911 3.917 tree_to_linear_d 11 10.5 3.669 3.689 3.669 3.689 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=171.794, 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=85.93800000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.976, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.133, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.192, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.541, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.014, 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 51.898 51.899 lib_test 1 2.0 0.000 0.000 51.883 51.892 dbcsr_run_tests 3 3.0 0.000 0.001 51.882 51.892 test_multiplies_multiproc 3 4.0 0.001 0.001 39.919 39.989 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.815 30.831 multiply_cannon 9 6.0 0.199 0.199 20.441 20.790 multiply_cannon_loop 9 7.0 0.003 0.003 18.948 19.164 multiply_cannon_multrec 18 8.0 10.197 10.396 17.690 17.892 dbcsr_make_random_matrix 9 4.0 8.160 8.263 11.798 11.869 dbcsr_finalize 27 5.7 0.001 0.001 8.025 8.177 dbcsr_merge_all 18 6.5 3.887 3.917 7.898 8.045 dbcsr_mm_accdrv_process 8199 9.0 1.049 1.149 7.285 7.287 dbcsr_redistribute 9 5.0 3.771 3.788 6.321 6.324 make_m2s 18 6.0 0.001 0.001 5.346 5.352 make_images 18 7.0 0.390 0.403 5.311 5.316 dbcsr_mm_accdrv_process_sort 8199 10.0 4.963 4.979 4.963 4.979 make_images_data 18 8.0 0.001 0.001 3.122 3.132 hybrid_alltoall_any 18 9.0 2.573 2.574 3.071 3.082 mp_alltoall_d11v 27 6.0 2.257 2.265 2.257 2.265 dbcsr_data_copy_aa2 18 7.5 1.881 2.059 1.881 2.059 tree_to_linear_d 9 7.0 1.985 1.987 1.985 1.987 dbcsr_data_release 507 7.7 1.579 1.592 1.579 1.592 jit_kernel_multiply 7 10.0 1.273 1.359 1.273 1.359 dbcsr_data_new 354 7.4 1.024 1.150 1.024 1.150 dbcsr_checksum 6 5.0 1.092 1.097 1.106 1.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.898, 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=20.920000000000005, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.197, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.16, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.963, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.887, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.771, 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 0.052 0.053 217.829 217.829 qs_mol_dyn_low 1 2.0 0.004 0.004 216.142 216.178 qs_forces 6 3.8 0.001 0.001 134.556 134.556 qs_energies 6 4.8 0.001 0.001 126.911 126.912 scf_env_do_scf 6 5.8 0.000 0.000 119.625 119.625 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 112.045 112.045 velocity_verlet 5 3.0 0.003 0.003 104.470 104.525 rebuild_ks_matrix 119 8.1 0.001 0.001 92.708 92.709 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 92.708 92.709 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.483 87.483 fft_wrap_pw1pw2 2059 12.4 0.046 0.047 73.008 73.029 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.968 69.978 qs_vxc_create 119 10.1 0.004 0.004 58.702 58.703 xc_vxc_pw_create 119 11.1 1.631 1.636 58.698 58.699 qmmm_el_coupling 6 3.8 0.000 0.000 42.684 42.684 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 42.678 42.678 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.725 41.423 xc_pw_derive 714 13.1 0.010 0.011 40.933 40.980 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.892 10.939 39.247 39.324 qmmm_elec_gaussian_low_G 6 6.8 35.658 36.343 35.658 36.343 qmmm_forces 6 3.8 0.002 0.002 35.911 35.911 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 35.275 35.458 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.803 33.995 pw_gpu_r3dc1d_3d_ps 964 14.0 9.839 9.870 33.701 33.759 xc_rho_set_and_dset_create 119 12.1 2.558 2.562 29.320 29.331 qmmm_forces_gaussian_low_G 6 6.8 28.347 28.474 28.347 28.474 xc_pw_divergence 119 12.1 0.007 0.007 27.330 27.346 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.448 24.716 calculate_rho_elec 119 8.3 1.179 1.183 24.448 24.715 mp_alltoall_z22v 2059 16.4 18.843 18.973 18.843 18.973 density_rs2pw 119 9.3 0.008 0.009 18.085 18.340 sum_up_and_integrate 119 10.1 0.003 0.003 16.842 16.855 integrate_v_rspace 119 11.1 0.022 0.022 16.646 16.658 x_to_yz 1095 15.8 2.446 2.452 12.684 12.729 dbcsr_multiply_generic 2598 12.3 0.107 0.110 11.770 11.974 potential_pw2rs 119 12.1 0.035 0.036 10.857 10.857 yz_to_x 964 15.0 1.850 1.868 10.455 10.517 multiply_cannon 2598 13.3 0.245 0.245 10.050 10.352 multiply_cannon_loop 2598 14.3 0.280 0.284 9.515 9.814 qs_ks_ddapc 119 10.1 0.003 0.003 9.680 9.704 pw_gpu_sf 1095 15.8 9.022 9.054 9.022 9.054 pw_gpu_fg 964 15.0 8.017 8.121 8.017 8.121 init_scf_loop 6 6.8 0.000 0.000 7.576 7.577 qs_scf_new_mos 113 7.2 0.001 0.001 7.187 7.188 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.186 7.187 multiply_cannon_multrec 5196 15.3 3.177 3.216 7.030 7.035 ot_scf_mini 113 9.2 0.002 0.002 6.891 6.891 pw_gpu_ffc 1095 15.8 6.632 6.679 6.632 6.679 grid_integrate_task_list 119 12.1 5.766 5.778 5.766 5.778 xc_functional_eval 238 13.1 0.003 0.003 5.589 5.597 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.456 5.521 qmmm_forces_with_gaussian_LG 6 7.8 5.456 5.521 5.456 5.521 pw_gpu_cff 964 15.0 5.320 5.335 5.320 5.335 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.258 5.258 grid_collocate_task_list 119 9.3 5.147 5.165 5.147 5.165 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.067 5.080 qmmm_elec_with_gaussian_LG 6 7.8 5.067 5.080 5.067 5.080 init_scf_run 6 5.8 0.000 0.000 4.993 4.993 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.993 4.993 pw_poisson_solve 125 9.9 0.004 0.004 4.978 4.985 ot_mini 113 10.2 0.001 0.001 4.800 4.801 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=217.829, 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=114.25, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.658, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.347, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.843, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.892, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.839, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 22138f6c6841 ---> 9276fbde9dc6 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 653974a17d79 ---> Removed intermediate container 653974a17d79 ---> 28c0ea3c5ad6 Step 47/47 : ENTRYPOINT [] ---> Running in 44a711755e34 ---> Removed intermediate container 44a711755e34 ---> 6cb5ae86afb2 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 6cb5ae86afb2 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-08-05 07:29:45+00:00