StartDate: 2026-07-07 06:22:18+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: fe787632bd21d8bb579232615b8aeebc7927b9bc CommitTime: 2026-07-06 16:34:17 +0200 CommitAuthor: hforbert CommitSubject: add BCMD to upcoming changelog (#5542) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=fe787632bd21d8bb579232615b8aeebc7927b9bc 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 423.1MB 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 9c3d619183d2: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 5a2aba542b08: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 02cb0e091e33: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 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 ---> 3dea9cf5bc05 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 ---> da690833fa50 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9eb98888da6d Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> bb8cd222db0c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> ce0b87451619 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 59cc1e787c8c ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 576.00 seconds. ---> Removed intermediate container 59cc1e787c8c ---> 1a649bd46a50 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> e1edd0388c21 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 335d5f141c7f ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 296.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 335d5f141c7f ---> 084758adf10a Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> f71dca1601f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 20970c4378bc ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 163.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 4.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 531.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 417.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 20970c4378bc ---> ea4f72318ba2 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> a07aa1ff8cd5 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 7d12435cedf9 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 21.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 9.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --quiet https://www.cp2k.org/static/downloads/libGint-v1.tar.gz -O libGint-v1.tar.gz libGint-v1.tar.gz: OK Checksum of libGint-v1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libGint-v1 Step libGint took 119.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 37.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 65.00 seconds. ---> Removed intermediate container 7d12435cedf9 ---> 2f6a4bc12ccf Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> d75f8d1cc7b0 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 56c2db3068df ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 306.00 seconds. ---> Removed intermediate container 56c2db3068df ---> 3d1eb5472153 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> b8a97d1d73d5 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in aca21d167fc9 ==================== 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 73.00 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 aca21d167fc9 ---> 64c11aff5e92 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 7f7ee5f8a1f4 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 010ba5f0cd14 ==================== 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 129.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 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 12.00 seconds. Step libsmeagol took 1.00 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 7.00 seconds. ---> Removed intermediate container 010ba5f0cd14 ---> 73c076536ac5 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 82099e588da2 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 12de3cfd796f 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 40.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 452.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 12de3cfd796f ---> ccccec0aeb4f Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 8362959ae2f7 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 45ec7d7ecaed ==================== 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 125.00 seconds. ---> Removed intermediate container 45ec7d7ecaed ---> ed43e5cfb5f2 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 6328b7542a72 ---> Removed intermediate container 6328b7542a72 ---> a915f4ea7f91 Step 34/46 : COPY ./src ./src ---> c7c982f478b0 Step 35/46 : COPY ./data ./data ---> ea1f956b2f75 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 96b1c42c89e2 Step 37/46 : COPY ./cmake ./cmake ---> e5bfdf262d33 Step 38/46 : COPY ./CMakeLists.txt . ---> 9729165ae5d4 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 74f8a88ae73a Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in dce44b265fec ==================== 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-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- 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-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- 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-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - 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 (13.2s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container dce44b265fec ---> fc9c38f27a0f Step 41/46 : COPY ./benchmarks ./benchmarks ---> e28c48d9c0b7 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 42d06830503f Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 91114af18bb0 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in d3775da9a3ce ============== 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 0.028 0.028 102.132 102.132 qs_mol_dyn_low 1 2.0 0.005 0.005 101.697 101.700 qs_forces 11 3.9 0.002 0.002 101.646 101.646 qs_energies 11 4.9 0.001 0.001 90.378 90.378 scf_env_do_scf 11 5.9 0.001 0.001 74.947 74.947 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 64.081 64.081 velocity_verlet 10 3.0 0.001 0.002 62.824 62.842 rebuild_ks_matrix 119 8.3 0.001 0.001 27.682 27.683 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.681 27.682 dbcsr_multiply_generic 2286 12.5 0.152 0.153 25.777 25.856 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.695 25.696 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.299 22.317 calculate_rho_elec 119 8.7 0.898 0.904 22.298 22.316 qs_scf_new_mos 108 7.5 0.001 0.001 21.140 21.144 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.139 21.143 ot_scf_mini 108 9.5 0.003 0.003 19.165 19.166 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.911 16.945 sum_up_and_integrate 119 10.3 0.002 0.003 14.572 14.650 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.582 14.596 integrate_v_rspace 119 11.3 0.361 0.366 14.478 14.556 multiply_cannon 2286 13.5 0.351 0.360 12.891 12.913 multiply_cannon_loop 2286 14.5 0.272 0.275 11.763 11.774 make_m2s 4572 13.5 0.046 0.046 11.195 11.209 ot_mini 108 10.5 0.001 0.001 11.129 11.130 density_rs2pw 119 9.7 0.008 0.008 11.000 11.123 make_images 4572 14.5 1.178 1.192 11.012 11.026 init_scf_loop 11 6.9 0.000 0.000 10.784 10.784 grid_collocate_task_list 119 9.7 10.368 10.455 10.368 10.455 pw_gpu_r3dc1d_3d_ps 606 13.1 2.375 2.383 8.656 8.671 pw_gpu_c1dr3d_3d_ps 595 14.2 2.257 2.282 8.225 8.273 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.995 8.135 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.813 7.813 grid_integrate_task_list 119 12.3 7.560 7.643 7.560 7.643 prepare_preconditioner 11 7.9 0.000 0.000 7.448 7.450 make_preconditioner 11 8.9 0.000 0.000 7.447 7.450 init_scf_run 11 5.9 0.000 0.000 6.950 6.950 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.950 6.950 qs_ot_get_derivative 108 11.5 0.002 0.002 6.744 6.744 hybrid_alltoall_any 4725 16.4 4.869 4.874 6.621 6.629 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.340 6.595 potential_pw2rs 119 12.3 0.038 0.038 6.557 6.558 make_images_data 4572 15.5 0.060 0.060 6.515 6.520 multiply_cannon_multrec 4572 15.5 2.028 2.047 6.306 6.319 mp_alltoall_z22v 1201 15.6 4.355 4.386 4.355 4.386 ot_diis_step 108 11.5 0.006 0.006 4.361 4.361 build_core_ppl_forces 11 5.9 4.023 4.132 4.023 4.132 wfi_extrapolate 11 7.9 0.001 0.001 4.073 4.073 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.007 4.073 dbcsr_mm_accdrv_process 9594 16.2 0.636 0.940 3.894 3.898 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.781 3.782 apply_single 119 13.6 0.001 0.001 3.780 3.782 mp_waitall_1 64495 16.9 3.695 3.728 3.695 3.728 dbcsr_complete_redistribute 329 12.2 1.248 1.279 3.316 3.578 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.422 3.455 qs_ot_get_p 119 10.4 0.001 0.001 3.419 3.421 calculate_dm_sparse 119 9.5 0.001 0.001 3.392 3.394 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.127 3.128 multiply_cannon_sync_h2d 4572 15.5 3.027 3.032 3.027 3.032 jit_kernel_multiply 13 15.8 2.639 2.943 2.639 2.943 transfer_rs2pw 487 10.6 0.008 0.009 2.671 2.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.773 2.774 pw_poisson_solve 119 10.3 0.003 0.003 2.758 2.762 yz_to_x 606 14.1 0.474 0.479 2.696 2.705 x_to_yz 595 15.2 0.524 0.527 2.658 2.672 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.631 2.638 qs_create_task_list 11 7.9 0.000 0.000 2.537 2.570 generate_qs_task_list 11 8.9 1.203 1.219 2.537 2.569 transfer_rs2pw_140 130 11.5 1.569 1.588 2.222 2.401 calculate_first_density_matrix 1 7.0 0.000 0.000 2.400 2.400 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.342 2.343 cp_fm_cholesky_invert 11 10.9 2.332 2.333 2.332 2.333 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.242 2.244 qs_ot_p2m_diag 50 11.0 0.090 0.092 2.207 2.209 pw_gpu_fg 606 14.1 2.165 2.187 2.165 2.187 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.093 2.107 build_core_ppl 11 7.9 2.057 2.105 2.057 2.105 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.041 2.049 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.132, 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=70.95700000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.368, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.56, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.869, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.355, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.023, 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 0.027 0.028 93.317 93.317 qs_mol_dyn_low 1 2.0 0.004 0.005 92.861 92.863 qs_forces 11 3.9 0.002 0.002 92.813 92.814 qs_energies 11 4.9 0.001 0.001 81.545 81.546 scf_env_do_scf 11 5.9 0.001 0.001 65.378 65.378 velocity_verlet 10 3.0 0.001 0.002 58.843 58.859 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 54.452 54.452 rebuild_ks_matrix 107 8.3 0.001 0.001 25.187 25.189 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.186 25.188 dbcsr_multiply_generic 1966 12.4 0.132 0.133 23.159 23.193 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.033 23.034 qs_scf_new_mos 96 7.5 0.001 0.001 18.560 18.561 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.559 18.560 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.657 17.670 calculate_rho_elec 107 8.7 0.804 0.811 17.656 17.669 ot_scf_mini 96 9.5 0.003 0.003 16.815 16.816 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.200 15.239 sum_up_and_integrate 107 10.3 0.002 0.002 13.477 13.504 integrate_v_rspace 107 11.3 0.328 0.329 13.393 13.419 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.085 13.097 multiply_cannon 1966 13.4 0.297 0.303 11.657 11.661 init_scf_loop 11 6.9 0.000 0.000 10.844 10.844 multiply_cannon_loop 1966 14.4 0.232 0.232 10.712 10.717 make_m2s 3932 13.4 0.040 0.040 10.009 10.026 density_rs2pw 107 9.7 0.007 0.007 9.837 9.951 make_images 3932 14.4 1.059 1.064 9.848 9.865 ot_mini 96 10.5 0.001 0.001 9.841 9.843 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.866 8.866 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.002 8.092 pw_gpu_r3dc1d_3d_ps 546 13.1 2.143 2.156 7.810 7.839 prepare_preconditioner 11 7.9 0.000 0.000 7.517 7.530 make_preconditioner 11 8.9 0.000 0.000 7.517 7.530 pw_gpu_c1dr3d_3d_ps 535 14.2 2.021 2.039 7.363 7.430 grid_integrate_task_list 107 12.3 7.203 7.227 7.203 7.227 grid_collocate_task_list 107 9.7 6.989 7.077 6.989 7.077 init_scf_run 11 5.9 0.000 0.000 6.641 6.641 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.640 6.640 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.368 6.626 qs_ot_get_derivative 96 11.5 0.002 0.002 6.003 6.004 hybrid_alltoall_any 4079 16.3 4.375 4.384 5.976 5.999 multiply_cannon_multrec 3932 15.4 1.817 1.846 5.902 5.918 potential_pw2rs 107 12.3 0.033 0.034 5.861 5.862 make_images_data 3932 15.4 0.051 0.052 5.830 5.840 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.386 4.456 build_core_ppl_forces 11 5.9 3.977 4.072 3.977 4.072 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.055 4.059 mp_alltoall_z22v 1081 15.6 3.852 3.863 3.852 3.863 wfi_extrapolate 11 7.9 0.001 0.001 3.826 3.826 ot_diis_step 96 11.5 0.005 0.005 3.817 3.817 dbcsr_mm_accdrv_process 8450 16.1 0.453 0.615 3.751 3.758 dbcsr_complete_redistribute 317 12.2 1.243 1.267 3.470 3.735 qs_create_task_list 11 7.9 0.000 0.000 3.469 3.554 generate_qs_task_list 11 8.9 1.467 1.482 3.468 3.554 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.386 3.386 apply_single 107 13.6 0.001 0.001 3.385 3.385 mp_waitall_1 55487 16.8 3.193 3.226 3.193 3.226 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.163 3.163 calculate_dm_sparse 107 9.5 0.001 0.001 3.142 3.143 qs_ot_get_p 107 10.4 0.001 0.001 2.931 2.931 jit_kernel_multiply 13 15.8 2.747 2.904 2.747 2.904 multiply_cannon_sync_h2d 3932 15.4 2.750 2.796 2.750 2.796 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.725 2.752 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.743 2.744 transfer_rs2pw 439 10.6 0.007 0.008 2.424 2.523 pw_poisson_solve 107 10.3 0.003 0.003 2.468 2.469 yz_to_x 546 14.1 0.428 0.431 2.402 2.409 calculate_first_density_matrix 1 7.0 0.000 0.000 2.374 2.374 x_to_yz 535 15.2 0.466 0.468 2.344 2.345 cp_fm_cholesky_invert 11 10.9 2.325 2.325 2.325 2.325 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.214 2.215 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.146 2.171 transfer_rs2pw_140 118 11.5 1.416 1.435 2.026 2.133 build_core_ppl 11 7.9 2.111 2.115 2.111 2.115 pw_gpu_fg 546 14.1 1.969 2.017 1.969 2.017 build_kinetic_matrix_low 22 6.9 1.900 1.908 1.999 2.006 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.000 2.001 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.713 1.972 build_overlap_matrix_low 22 6.9 1.818 1.821 1.910 1.913 qs_ot_p2m_diag 44 11.0 0.077 0.079 1.909 1.910 dbcsr_special_finalize 5898 15.4 0.035 0.035 1.870 1.872 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.317, 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=66.92099999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.203, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.989, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.375, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.977, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.852, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.041 244.679 244.679 qs_mol_dyn_low 1 2.0 0.004 0.005 243.920 243.923 qs_forces 11 3.9 0.002 0.002 243.870 243.870 qs_energies 11 4.9 0.001 0.001 211.859 211.860 velocity_verlet 10 3.0 0.002 0.002 192.421 192.439 scf_env_do_scf 11 5.9 0.001 0.002 190.654 190.655 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.542 166.542 rebuild_ks_matrix 117 8.5 0.001 0.001 126.211 126.216 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.019 126.210 126.216 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.300 112.303 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 70.350 70.384 qs_vxc_create 117 10.5 0.004 0.004 67.014 67.042 xc_vxc_pw_create 117 11.5 1.496 1.500 67.011 67.038 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.689 66.718 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.777 61.784 calculate_rho_elec 117 8.9 1.254 1.254 61.776 61.783 sum_up_and_integrate 117 10.5 0.003 0.003 44.612 44.707 integrate_v_rspace 117 11.5 0.219 0.220 44.422 44.516 grid_collocate_task_list 117 9.9 41.954 42.104 41.954 42.104 xc_pw_derive 702 13.5 0.010 0.010 39.232 39.245 xc_rho_set_and_dset_create 117 12.5 0.941 0.944 39.057 39.069 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.714 10.768 37.730 37.788 grid_integrate_task_list 117 12.5 33.120 33.209 33.120 33.209 pw_gpu_r3dc1d_3d_ps 947 14.5 9.655 9.699 32.562 32.586 xc_pw_divergence 117 12.5 0.005 0.005 26.044 26.070 init_scf_loop 14 6.8 0.001 0.001 24.046 24.046 mp_alltoall_z22v 2000 16.9 18.953 19.185 18.953 19.185 density_rs2pw 117 9.9 0.009 0.009 18.540 18.701 dbcsr_multiply_generic 2035 12.5 0.144 0.146 18.178 18.289 xc_functional_eval 117 13.5 0.002 0.002 17.681 17.712 pbe_lda_eval 117 14.5 17.679 17.710 17.679 17.710 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.062 17.311 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.692 14.693 qs_scf_new_mos 106 7.8 0.001 0.001 13.457 13.462 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.456 13.461 x_to_yz 1053 16.2 2.597 2.598 12.633 12.734 ot_scf_mini 106 9.8 0.003 0.003 12.055 12.058 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.696 11.696 potential_pw2rs 117 12.5 0.059 0.060 11.082 11.086 yz_to_x 947 15.5 1.854 1.858 10.772 10.898 multiply_cannon 2035 13.5 0.309 0.310 9.105 9.146 init_scf_run 11 5.9 0.000 0.000 9.016 9.017 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.016 9.016 build_core_ppl_forces 11 5.9 8.661 8.898 8.661 8.898 prepare_preconditioner 14 7.8 0.000 0.000 8.458 8.463 make_preconditioner 14 8.8 0.000 0.000 8.458 8.463 pw_gpu_sf 1053 16.2 8.430 8.443 8.430 8.443 multiply_cannon_loop 2035 14.5 0.245 0.246 8.076 8.103 pw_gpu_fg 947 15.5 7.477 7.601 7.477 7.601 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.467 7.590 make_m2s 4070 13.5 0.044 0.044 7.559 7.572 make_images 4070 14.5 1.006 1.007 7.377 7.390 ot_mini 106 10.8 0.001 0.001 7.325 7.329 wfi_extrapolate 11 7.9 0.001 0.002 7.032 7.032 pw_gpu_ffc 1053 16.2 5.935 5.938 5.935 5.938 build_kinetic_matrix_low 22 6.9 5.345 5.352 5.436 5.442 build_overlap_matrix_low 22 6.9 5.267 5.288 5.344 5.365 pw_poisson_solve 117 10.5 0.003 0.003 4.812 4.815 transfer_rs2pw 479 10.8 0.009 0.009 4.395 4.679 pw_gpu_cff 947 15.5 4.594 4.612 4.594 4.612 qs_ot_get_derivative 106 11.8 0.002 0.002 4.513 4.514 multiply_cannon_multrec 4070 15.5 1.729 1.734 4.234 4.237 make_full_single_inverse 14 9.8 0.002 0.002 4.182 4.183 pw_derive 1053 13.8 4.163 4.177 4.163 4.177 make_images_data 4070 15.5 0.055 0.056 3.972 3.981 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.859 3.979 hybrid_alltoall_any 4213 16.4 2.781 2.804 3.956 3.964 transfer_rs2pw_200 128 11.7 2.583 2.615 3.662 3.946 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.498 3.655 build_core_ppl 11 7.9 3.404 3.501 3.404 3.501 mp_waitall_1 57459 16.9 3.399 3.403 3.399 3.403 transfer_pw2rs 479 13.4 0.006 0.006 3.126 3.127 ot_diis_step 106 11.8 0.005 0.005 2.792 2.792 pw_copy 1755 13.0 2.781 2.783 2.781 2.783 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.659 2.708 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.605 2.605 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.570 2.570 transfer_pw2rs_200 128 14.1 1.622 1.633 2.506 2.507 qs_create_task_list 11 7.9 0.000 0.000 2.488 2.495 generate_qs_task_list 11 8.9 1.380 1.388 2.488 2.495 dbcsr_complete_redistribute 323 11.8 0.912 0.945 2.216 2.402 gev_build_subspace 23 11.5 0.010 0.010 2.400 2.400 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.385 2.392 apply_single 120 13.8 0.001 0.001 2.385 2.391 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.240 2.241 2.246 2.247 dbcsr_mm_accdrv_process 9388 16.2 0.894 1.021 2.239 2.240 pw_poisson_set 118 11.5 0.004 0.005 2.179 2.181 calculate_dm_sparse 117 9.7 0.001 0.001 2.115 2.117 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.992 1.993 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.943 1.946 pw_integral_ab_c1d_c1d_gs 117 11.5 1.834 1.838 1.856 1.857 multiply_cannon_sync_h2d 4070 15.5 1.768 1.829 1.768 1.829 qs_ot_get_p 120 10.5 0.001 0.001 1.679 1.684 pw_axpy 1170 12.0 1.620 1.632 1.620 1.632 mp_sendrecv_dv 479 12.8 1.303 1.557 1.303 1.557 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.477 1.516 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.350 1.506 dbcsr_special_finalize 6105 15.5 0.035 0.036 1.478 1.480 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.451 1.454 calculate_rho_core 11 7.9 0.164 0.165 1.320 1.447 dbcsr_merge_single_wm 4070 16.5 0.133 0.135 1.364 1.367 cp_fm_cholesky_invert 14 10.8 1.360 1.360 1.360 1.360 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.250 1.286 dbcsr_dot 1125 12.2 1.180 1.184 1.247 1.260 calculate_first_density_matrix 1 7.0 0.000 0.000 1.174 1.174 transfer_dbcsr_to_fm 14 10.8 0.001 0.002 0.976 1.012 dbcsr_finalize 4628 13.9 0.061 0.061 0.926 0.958 dbcsr_sort_data 4070 17.5 0.956 0.957 0.956 0.957 jit_kernel_multiply 10 15.0 0.829 0.954 0.829 0.954 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.948 0.948 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.778 0.940 dbcsr_merge_all 4098 15.1 0.181 0.182 0.816 0.847 dbcsr_copy 7812 13.3 0.204 0.205 0.812 0.822 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.815 0.817 build_core_ppnl_forces 11 5.9 0.782 0.795 0.782 0.795 mp_alltoall_d11v 1899 13.8 0.776 0.793 0.776 0.793 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.788 0.788 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.779 0.781 calculate_ptrace_kp 234 9.5 0.001 0.001 0.778 0.780 grid_create_task_list 11 9.9 0.769 0.779 0.769 0.779 mp_sum_d 3821 11.6 0.498 0.765 0.498 0.765 cp_fm_cholesky_decompose 28 10.5 0.701 0.736 0.701 0.736 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.696 0.711 qs_init_subsys 1 2.0 0.001 0.001 0.671 0.671 qs_env_setup 1 3.0 0.000 0.000 0.663 0.664 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.663 0.663 pw_env_rebuild 1 5.0 0.000 0.000 0.662 0.663 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.662 0.662 make_images_pack 4070 15.5 0.645 0.647 0.659 0.661 cp_fm_uplo_to_full 47 13.4 0.491 0.653 0.491 0.653 pw_grid_setup 4 6.0 0.000 0.000 0.637 0.637 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.627 0.627 pw_grid_setup_internal 4 7.0 0.007 0.007 0.626 0.626 cp_fm_diag_elpa_base 19 14.0 0.616 0.619 0.626 0.626 transfer_rs2pw_70 117 11.9 0.394 0.395 0.567 0.569 dbcsr_copy_into_existing 22 7.9 0.552 0.562 0.552 0.562 make_basis_sm 14 9.3 0.001 0.001 0.559 0.560 pw_zero 585 13.0 0.551 0.553 0.551 0.553 calculate_ecore_overlap 22 5.9 0.001 0.001 0.293 0.552 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.545 0.546 acc_transpose_blocks 4070 15.5 0.024 0.024 0.525 0.529 dbcsr_mm_accdrv_process_sort 9388 17.2 0.516 0.516 0.516 0.516 pw_grid_sort 4 8.0 0.372 0.378 0.502 0.511 transfer_pw2rs_70 117 14.5 0.315 0.317 0.480 0.480 dbcsr_sort_indices 10929 16.5 0.434 0.435 0.434 0.435 mp_sum_l 6134 13.5 0.346 0.424 0.346 0.424 parallel_gemm_fm_cosma 96 8.9 0.412 0.414 0.412 0.414 compute_matrix_w 11 5.9 0.000 0.000 0.405 0.405 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.405 0.405 ot_scf_init 14 7.8 0.002 0.002 0.390 0.396 reorthogonalize_vectors 10 9.0 0.000 0.000 0.395 0.396 dbcsr_data_copy_aa2 2343 15.5 0.384 0.390 0.384 0.390 mp_alltoall_i22 633 13.6 0.212 0.353 0.212 0.353 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.222 0.223 0.343 0.343 dbcsr_desymmetrize_deep 143 11.8 0.089 0.089 0.331 0.333 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.327 0.333 dbcsr_add_d 1795 13.1 0.003 0.003 0.326 0.327 distribute_tasks 11 9.9 0.323 0.324 0.323 0.324 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.322 0.323 pw_scale 468 12.0 0.301 0.307 0.301 0.307 setup_rec_index_2d 4070 14.5 0.305 0.307 0.305 0.307 integrate_v_core_rspace 11 7.9 0.070 0.070 0.294 0.297 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.261 0.262 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.260 0.261 pw_multiply_with 117 11.5 0.259 0.260 0.259 0.260 dbcsr_make_untransposed_blocks 2481 13.4 0.238 0.240 0.250 0.251 build_core_ppnl 11 7.9 0.240 0.246 0.240 0.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.679, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=122.259, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.954, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.12, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.953, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.679, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.714, 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 0.196 0.196 929.166 929.166 qs_mol_dyn_low 1 2.0 0.004 0.004 926.777 926.779 qs_forces 11 3.9 0.002 0.002 926.728 926.728 qs_energies 11 4.9 0.001 0.001 832.825 832.826 scf_env_do_scf 11 5.9 0.001 0.002 793.447 793.447 velocity_verlet 10 3.0 0.001 0.002 740.116 740.133 scf_env_do_scf_inner_loop 106 6.8 0.006 0.010 714.464 714.464 rebuild_ks_matrix 117 8.5 0.001 0.001 642.757 642.759 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 642.756 642.758 qs_ks_update_qs_env 119 7.8 0.001 0.001 563.673 563.676 fft_wrap_pw1pw2 3053 12.6 0.072 0.073 439.094 439.673 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 421.166 421.728 qs_vxc_create 117 10.5 0.004 0.004 399.019 399.031 xc_vxc_pw_create 117 11.5 4.783 4.786 399.015 399.027 xc_rho_set_and_dset_create 117 12.5 6.116 6.124 269.200 269.809 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.305 229.306 calculate_rho_elec 234 8.9 6.971 6.973 229.304 229.305 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.111 123.173 220.668 220.678 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.707 124.761 218.335 218.923 sum_up_and_integrate 117 10.5 0.005 0.005 188.893 189.225 xc_pw_derive 702 13.5 0.011 0.011 188.326 188.786 integrate_v_rspace 234 11.5 0.438 0.439 188.001 188.332 density_rs2pw 234 9.9 0.021 0.021 167.766 168.197 xc_functional_eval 234 13.5 0.004 0.004 164.661 165.236 libxc_lda_eval 234 14.5 164.651 165.227 164.657 165.233 xc_pw_divergence 117 12.5 0.007 0.007 123.650 124.118 potential_pw2rs 234 12.5 0.292 0.298 98.994 99.084 grid_integrate_task_list 234 12.5 88.567 88.987 88.567 88.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.870 79.870 init_scf_loop 13 6.8 0.001 0.001 78.915 78.915 mp_alltoall_z22v 3053 16.6 74.158 74.834 74.158 74.834 grid_collocate_task_list 234 9.9 54.422 54.860 54.422 54.860 yz_to_x 1532 15.1 7.779 7.787 45.565 46.203 x_to_yz 1521 16.1 9.538 9.556 45.909 45.921 transfer_rs2pw 947 10.9 0.020 0.021 36.399 36.909 transfer_rs2pw_400 245 11.8 26.398 26.414 31.866 32.369 pw_gpu_sf 1521 16.1 31.599 31.624 31.599 31.624 pw_gpu_fg 1532 15.1 30.619 30.623 30.619 30.623 transfer_pw2rs 947 13.5 0.016 0.016 30.095 30.096 transfer_pw2rs_400 245 14.3 21.663 21.725 26.764 26.769 init_scf_run 11 5.9 0.000 0.000 25.104 25.104 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.103 25.103 wfi_extrapolate 11 7.9 0.002 0.002 21.421 21.421 pw_gpu_ffc 1521 16.1 20.023 20.038 20.023 20.038 dbcsr_multiply_generic 2100 12.6 0.148 0.152 18.701 19.035 pw_poisson_solve 117 10.5 0.003 0.003 17.948 17.950 pw_gpu_cff 1532 15.1 17.293 17.300 17.293 17.300 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.072 14.101 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.926 14.023 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.777 13.777 qs_scf_new_mos 106 7.8 0.001 0.001 13.626 13.626 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.625 13.625 pw_derive 1053 13.8 12.435 12.450 12.435 12.450 ot_scf_mini 106 9.8 0.003 0.003 12.214 12.216 pw_copy 2223 13.1 9.457 9.471 9.457 9.471 multiply_cannon 2100 13.6 0.313 0.314 9.205 9.207 mp_waitall_1 59747 17.0 8.612 8.712 8.612 8.712 pw_integral_ab_c1d_c1d_gs 117 11.5 8.392 8.456 8.564 8.575 prepare_preconditioner 13 7.8 0.000 0.000 8.337 8.341 make_preconditioner 13 8.8 0.000 0.000 8.337 8.341 multiply_cannon_loop 2100 14.6 0.251 0.254 8.167 8.170 make_m2s 4200 13.6 0.044 0.044 7.546 7.557 ot_mini 106 10.8 0.001 0.001 7.416 7.418 make_images 4200 14.6 1.022 1.023 7.363 7.375 mp_sendrecv_dv 947 12.9 6.683 7.164 6.683 7.164 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.147 7.152 pw_poisson_set 118 11.5 0.006 0.006 6.959 6.962 build_core_ppl_forces 11 5.9 6.480 6.580 6.480 6.580 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.243 6.310 pw_axpy 1638 11.7 6.049 6.079 6.049 6.079 calculate_rho_core 11 7.9 0.448 0.448 5.067 5.136 build_kinetic_matrix_low 22 6.9 4.687 4.687 4.769 4.770 build_overlap_matrix_low 22 6.9 4.653 4.665 4.724 4.736 qs_ot_get_derivative 106 11.8 0.002 0.002 4.613 4.615 multiply_cannon_multrec 4200 15.6 1.779 1.794 4.283 4.305 make_full_single_inverse 13 9.8 0.002 0.002 3.990 3.990 hybrid_alltoall_any 4338 16.5 2.755 2.763 3.950 3.962 make_images_data 4200 15.6 0.055 0.055 3.947 3.953 transfer_rs2pw_140 234 11.9 2.829 2.843 3.804 3.819 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.564 3.707 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.897 2.927 ot_diis_step 106 11.8 0.005 0.005 2.783 2.783 build_core_ppl 11 7.9 2.659 2.696 2.659 2.696 transfer_pw2rs_140 234 14.5 1.718 1.722 2.681 2.684 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.498 2.498 dbcsr_complete_redistribute 312 11.8 0.998 1.008 2.305 2.466 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.465 2.466 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.353 2.355 apply_single 119 13.8 0.001 0.001 2.353 2.354 gev_build_subspace 22 11.5 0.010 0.010 2.305 2.305 dbcsr_mm_accdrv_process 9484 16.3 0.670 1.019 2.249 2.258 pw_zero 702 12.6 2.236 2.242 2.236 2.242 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.145 2.161 2.151 2.167 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.136 2.139 calculate_dm_sparse 117 9.7 0.001 0.001 2.109 2.111 qs_init_subsys 1 2.0 0.001 0.001 2.111 2.111 qs_env_setup 1 3.0 0.000 0.000 2.103 2.104 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.102 2.103 pw_env_rebuild 1 5.0 0.000 0.000 2.102 2.103 pw_grid_setup 4 6.0 0.000 0.000 2.038 2.039 pw_grid_setup_internal 4 7.0 0.020 0.020 2.006 2.007 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.918 1.920 qs_create_task_list 11 7.9 0.000 0.000 1.840 1.914 generate_qs_task_list 11 8.9 0.938 0.950 1.840 1.914 multiply_cannon_sync_h2d 4200 15.6 1.767 1.792 1.767 1.792 qs_ot_get_p 119 10.6 0.001 0.001 1.731 1.739 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.684 1.704 pw_grid_sort 4 8.0 1.216 1.237 1.634 1.661 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.339 1.483 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.469 1.472 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.433 1.435 jit_kernel_multiply 13 15.1 1.048 1.391 1.048 1.391 mp_sum_d 3885 11.5 0.997 1.373 0.997 1.373 integrate_v_core_rspace 11 7.9 0.156 0.156 1.368 1.369 dbcsr_merge_single_wm 4200 16.6 0.131 0.133 1.354 1.355 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.281 1.319 cp_fm_cholesky_invert 13 10.8 1.276 1.276 1.276 1.276 dbcsr_dot 1134 12.2 1.182 1.185 1.250 1.253 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.195 1.211 calculate_first_density_matrix 1 7.0 0.000 0.000 1.166 1.166 mp_sum_l 6329 13.5 0.788 1.125 0.788 1.125 pw_scale 585 11.9 1.115 1.116 1.115 1.116 dbcsr_finalize 4788 14.0 0.063 0.063 0.945 0.959 dbcsr_sort_data 4200 17.6 0.947 0.950 0.947 0.950 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.938 0.938 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=929.166, 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=353.9720000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=164.651, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.707, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.111, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.567, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.158, 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 0.020 111.818 111.818 qs_energies 1 2.0 0.000 0.000 111.474 111.477 mp2_main 1 3.0 0.000 0.000 104.799 104.801 mp2_gpw_main 1 4.0 0.000 0.000 103.114 103.116 rpa_ri_compute_en 1 5.0 0.000 0.000 94.125 94.127 rpa_num_int 1 6.0 0.001 0.001 94.116 94.118 dbt_total 2336 9.6 0.022 0.022 75.749 75.751 compute_mat_P_omega 1 7.0 0.002 0.002 71.707 71.708 compute_mat_P_omega_contract 10 8.0 5.489 5.500 71.384 71.399 dbt_contract 787 11.0 0.050 0.051 49.044 49.046 dbt_tas_total 1149 12.2 0.146 0.149 37.588 37.588 dbt_tas_multiply 807 12.1 0.003 0.004 36.874 36.875 dbt_tas_dbm 807 14.1 0.006 0.006 28.296 28.297 dbt_copy 1107 10.7 0.069 0.070 27.245 27.487 dbm_multiply 807 16.1 26.846 27.061 26.846 27.061 compute_mat_P_omega_calc_M_occ 250 9.0 5.469 5.482 25.074 25.074 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.272 18.543 dbt_reshape 594 11.8 7.581 7.880 18.238 18.442 compute_QP_energies 1 7.0 0.000 0.000 16.223 16.223 compute_self_energy_cubic_gw 1 8.0 0.118 0.118 16.222 16.223 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.698 15.699 dbt_tas_reserve_blocks_index 3266 14.3 0.716 0.720 11.299 11.353 dbm_reserve_blocks 3634 15.3 10.902 10.957 10.902 10.957 dbt_crop 1042 12.0 7.100 7.290 9.465 9.747 dbt_reserve_blocks_index 2347 13.0 0.338 0.339 9.532 9.640 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 9.327 9.448 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.043 9.043 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.977 8.977 mp_waitall_2 2656 15.9 8.719 8.736 8.719 8.736 dbt_communicate_buffer 594 12.8 0.012 0.012 7.881 7.900 dbt_tas_mm_2 251 15.0 0.003 0.003 7.676 7.676 contract_cubic_gw 21 9.0 0.000 0.000 7.545 7.545 scf_env_do_scf 1 3.0 0.000 0.000 6.112 6.112 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.112 6.112 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.744 5.756 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.535 5.549 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.562 4.597 dbt_tas_copy 511 11.5 2.620 2.669 4.523 4.534 multiply_cannon 30 9.1 0.007 0.010 4.364 4.396 multiply_cannon_loop 30 10.1 0.004 0.004 4.308 4.342 multiply_cannon_multrec 60 11.1 0.272 0.277 3.749 3.751 get_2c_integrals 1 6.0 0.000 0.000 3.748 3.748 trace_sigma_gw 21 9.0 0.617 0.622 3.712 3.712 mp_sync 8688 11.6 3.180 3.603 3.180 3.603 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.196 3.196 jit_kernel_multiply 17 11.6 3.168 3.169 3.168 3.169 qs_scf_new_mos 17 5.0 0.000 0.000 3.099 3.132 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.290 0.298 3.001 3.108 compute_2c_integrals 1 7.0 0.000 0.000 2.968 2.968 dbt_split_copyback 70 10.6 1.254 1.257 2.863 2.881 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.496 2.516 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.476 2.485 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.483 2.484 dbm_copy 1614 15.1 2.460 2.480 2.460 2.480 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.453 2.453 rebuild_ks_matrix 17 6.0 0.000 0.000 2.446 2.446 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.367 2.388 build_3c_integrals 5 6.0 1.554 1.612 2.219 2.326 fill_fm_L_from_L_loc_non_block 1 9.0 2.259 2.279 2.259 2.279 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=111.818, 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=50.67, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.846, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.902, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.719, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.581, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.1, 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 0.024 216.685 216.685 qs_forces 1 2.0 0.000 0.000 216.230 216.230 rebuild_ks_matrix 7 6.6 0.000 0.000 212.125 212.125 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 212.125 212.125 hfx_ks_matrix 7 8.6 0.000 0.000 208.014 208.025 dbt_total 849 11.0 0.009 0.009 156.001 156.001 hfx_ri_update_ks 7 9.6 0.000 0.000 118.886 118.886 hfx_ri_update_ks_Pmat 7 10.6 23.723 23.890 118.881 118.881 qs_energies 1 3.0 0.000 0.000 114.123 114.124 scf_env_do_scf 1 4.0 0.000 0.000 112.184 112.184 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.063 110.063 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 102.070 102.070 dbt_contract 207 12.4 0.056 0.056 90.833 90.833 hfx_ri_update_forces 1 7.0 1.091 1.097 89.125 89.136 dbt_tas_total 369 13.4 0.084 0.085 73.543 73.543 dbt_tas_multiply 216 13.5 0.001 0.001 70.450 70.450 dbt_copy 423 11.8 0.047 0.049 59.901 59.989 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 59.982 59.982 dbt_tas_dbm 216 15.5 0.002 0.002 55.224 55.224 hfx_ri_forces_Pmat_3c 1 8.0 3.902 3.905 54.291 54.359 init_scf_loop 2 5.0 0.000 0.000 52.200 52.200 dbm_multiply 216 17.5 51.356 51.421 51.356 51.421 dbt_reshape 175 13.2 20.402 20.520 45.657 45.845 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.576 34.576 precalc_derivatives 1 8.0 1.849 1.849 28.551 28.554 mp_waitall_2 1022 16.5 23.480 23.502 23.480 23.502 dbt_tas_mm_2 91 16.5 0.001 0.001 23.233 23.233 dbt_crop 372 13.7 15.351 15.551 19.864 20.068 dbt_tas_reserve_blocks_index 1323 15.4 1.904 1.911 19.611 19.640 dbt_communicate_buffer 175 14.2 0.005 0.005 19.181 19.191 dbm_reserve_blocks 1491 16.3 18.394 18.426 18.394 18.426 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.611 17.612 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.961 17.151 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.772 16.772 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.231 16.231 build_3c_derivatives 3 9.0 2.618 2.689 15.985 15.987 dbt_reserve_blocks_index 889 14.5 0.680 0.682 15.916 15.971 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.620 15.672 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.168 12.264 dbt_tas_copy 248 12.5 4.717 4.730 8.836 8.933 mp_sync 2901 12.8 7.998 8.456 7.998 8.456 dbt_tas_replicate 168 15.1 2.531 2.581 5.617 5.651 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.595 5.595 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.801 4.806 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.724 1.739 4.634 4.648 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=216.685, 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=79.33000000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.356, 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=23.723, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.48, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.402, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.394, 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 0.010 103.423 103.423 qs_energies 1 2.0 0.000 0.000 103.238 103.238 mp2_main 1 3.0 0.000 0.000 96.249 96.249 mp2_gpw_main 1 4.0 0.001 0.001 95.836 95.836 mp2_ri_gpw_compute_in 1 5.0 0.578 0.583 51.693 51.739 mp2_ri_gpw_compute_en 1 5.0 0.094 0.094 44.079 44.126 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 43.539 43.581 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.905 12.914 41.361 41.362 dbcsr_multiply_generic 2666 8.0 0.164 0.166 22.707 22.735 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.781 21.809 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.731 0.739 16.268 16.309 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.130 16.133 local_gemm 1040 8.0 15.537 15.586 15.537 15.586 make_m2s 5332 9.0 0.056 0.057 12.903 13.100 make_images 5332 10.0 2.330 2.336 12.715 12.909 multiply_cannon 2666 9.0 0.420 0.420 9.114 9.287 hybrid_alltoall_any 6683 11.6 8.519 8.678 8.797 8.961 make_images_data 5332 11.0 0.074 0.077 8.712 8.877 multiply_cannon_loop 2666 10.0 0.201 0.202 7.945 8.126 integrate_v_rspace 1338 8.0 1.067 1.068 7.782 7.805 fft_wrap_pw1pw2 26668 10.4 0.152 0.153 7.533 7.577 get_2c_integrals 1 6.0 0.004 0.004 7.569 7.575 collocate_function 1328 8.0 5.206 5.210 7.238 7.272 compute_2c_integrals 1 7.0 0.007 0.008 6.994 6.994 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 6.805 6.826 mp2_eri_2c_integrate_gpw 1 9.0 2.103 2.126 6.782 6.803 scf_env_do_scf 1 3.0 0.000 0.000 6.123 6.124 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.123 6.124 mp2_ri_gpw_compute_en_comm 221 7.0 1.034 1.046 5.845 5.891 grid_integrate_task_list 1338 9.0 5.406 5.423 5.406 5.423 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.487 3.497 5.366 5.384 mp2_ri_gpw_compute_en_ener 1040 7.0 5.157 5.162 5.157 5.162 qs_scf_new_mos 10 5.0 0.000 0.000 4.446 4.454 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.361 4.420 multiply_cannon_multrec 2676 11.0 2.001 2.043 4.152 4.158 mp_sendrecv_dm3 442 8.0 3.756 3.759 3.756 3.759 pw_gpu_r3dc1d_3d 13282 12.2 3.689 3.735 3.689 3.735 eigensolver 11 5.8 0.002 0.002 3.137 3.139 potential_pw2rs 2666 10.0 0.105 0.105 2.650 2.753 pw_gpu_c1dr3d_3d 13280 12.7 2.601 2.694 2.601 2.694 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.475 2.476 cp_fm_diag_elpa_base 11 7.8 2.388 2.406 2.474 2.474 copy_dbcsr_to_fm 1351 8.0 0.034 0.034 2.308 2.332 collocate_single_gaussian 1328 10.0 0.099 0.099 2.221 2.324 replicate_iaK_2intgroup 1 6.0 2.145 2.147 2.287 2.289 fill_local_i_aL 884 7.5 2.241 2.280 2.241 2.280 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.227 2.239 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.129 2.239 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.423, 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=55.85, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.537, 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=12.905, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.519, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.406, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.206, 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 0.082 0.085 208.599 208.599 qs_energies 1 2.0 0.000 0.000 207.454 207.454 scf_env_do_scf 1 3.0 0.000 0.000 193.887 193.887 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 193.887 193.887 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.504 105.544 rebuild_ks_matrix 15 6.0 0.000 0.000 105.294 105.334 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.294 105.334 qs_vxc_create 15 8.0 0.113 0.118 62.066 62.071 qs_scf_new_mos 15 5.0 0.000 0.001 56.342 56.373 fft_wrap_pw1pw2 1086 10.0 0.029 0.030 54.557 54.590 calculate_dispersion_nonloc 15 9.0 11.103 11.130 53.211 53.213 eigensolver 15 6.0 0.002 0.002 46.219 46.302 sum_up_and_integrate 15 8.0 0.000 0.000 41.634 41.670 integrate_v_rspace 15 9.0 0.049 0.049 41.608 41.644 grid_integrate_task_list 15 10.0 34.067 34.107 34.067 34.107 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.430 29.430 calculate_rho_elec 16 6.0 0.186 0.186 29.430 29.430 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.449 28.453 cp_fm_diag_elpa_base 15 8.0 26.521 27.135 28.443 28.444 pw_gpu_c1dr3d_3d_ps 585 12.1 5.682 5.683 28.344 28.364 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.212 28.256 pw_gpu_r3dc1d_3d_ps 501 11.9 5.525 5.686 26.177 26.189 grid_collocate_task_list 16 7.0 17.424 17.431 17.424 17.431 cp_fm_cholesky_restore 45 7.0 15.760 16.524 15.760 16.524 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.859 13.931 density_rs2pw 16 7.0 0.002 0.002 11.808 11.820 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.217 10.217 vdW_energy 15 10.0 9.774 9.779 9.774 9.779 mp_alltoall_z22v 1086 14.0 9.528 9.727 9.528 9.727 pw_gpu_ffc 585 13.1 9.217 9.266 9.217 9.266 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.881 8.954 xc_vxc_pw_create 15 9.0 0.186 0.188 8.741 8.743 pw_gpu_cff 501 12.9 8.684 8.685 8.684 8.685 potential_pw2rs 15 10.0 0.007 0.007 7.492 7.496 pw_gpu_sf 585 13.1 7.183 7.202 7.183 7.202 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.941 6.979 pw_gpu_fg 501 12.9 6.637 6.677 6.637 6.677 x_to_yz 585 13.1 1.085 1.097 6.228 6.276 dbcsr_complete_redistribute 46 8.3 1.764 1.808 5.928 6.009 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.635 5.635 yz_to_x 501 12.9 0.889 0.897 5.274 5.405 cp_fm_uplo_to_full 30 8.0 3.930 5.220 3.930 5.220 xc_pw_derive 90 11.0 0.001 0.001 5.138 5.142 xc_rho_set_and_dset_create 15 10.0 0.136 0.137 5.114 5.117 build_core_ppnl 1 5.0 4.955 5.009 4.955 5.009 gspace_mixing 14 5.0 0.134 0.135 4.221 4.221 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=208.599, 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=103.72399999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.067, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.521, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.424, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.76, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.103, 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 2.080 2.083 166.813 166.813 qs_energies 1 2.0 0.000 0.000 164.650 164.652 ls_scf 1 3.0 0.000 0.000 157.630 157.633 ls_scf_main 1 4.0 0.001 0.001 146.114 146.115 density_matrix_trs4 5 5.0 0.004 0.004 116.758 116.762 dbcsr_multiply_generic 95 6.2 0.167 0.169 99.515 99.542 multiply_cannon 95 7.2 1.770 1.976 69.596 69.997 multiply_cannon_loop 95 8.2 0.173 0.175 57.940 58.302 multiply_cannon_multrec 190 9.2 44.169 44.396 49.465 49.659 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.380 27.418 make_m2s 190 7.2 0.015 0.015 25.338 25.350 make_images 190 8.2 5.534 5.710 24.770 24.781 matrix_ls_to_qs 5 6.0 0.000 0.000 18.264 18.399 dbcsr_complete_redistribute 11 7.5 11.037 11.172 15.556 15.680 matrix_decluster 5 7.0 0.000 0.000 14.183 14.298 arnoldi_extremal 6 6.2 0.000 0.000 13.220 13.221 arnoldi_normal_ev 6 7.2 0.005 0.005 13.220 13.220 build_subspace 12 8.2 0.033 0.033 12.957 12.957 dbcsr_matrix_vector_mult 310 9.0 0.076 0.077 11.235 12.226 dbcsr_matrix_vector_mult_local 310 10.0 10.722 11.714 10.727 11.718 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.030 11.211 make_images_data 190 9.2 0.007 0.007 10.614 10.744 rebuild_ks_matrix 6 7.2 0.000 0.000 10.629 10.676 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.629 10.676 build_dftb_coulomb 6 9.2 0.863 0.909 10.315 10.361 hybrid_alltoall_any 201 10.0 6.889 6.954 10.217 10.341 ls_scf_init_scf 1 4.0 0.000 0.000 9.737 9.743 tb_ewald_overlap 6 10.2 9.123 9.199 9.123 9.199 calculate_norms 380 9.2 7.919 8.123 7.919 8.123 dbcsr_finalize 277 7.6 0.090 0.093 7.825 8.019 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.787 7.790 dbcsr_merge_all 247 8.6 1.578 1.763 7.227 7.419 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.030 7.031 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.958 6.958 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.401 6.403 build_neighbor_lists_sab_tbe 1 5.0 6.222 6.224 6.222 6.224 setup_rec_index_2d 190 8.2 5.203 5.232 5.203 5.232 dbcsr_copy 443 8.0 0.926 0.963 5.019 5.036 dbcsr_special_finalize 285 9.2 0.005 0.005 4.869 4.893 dbcsr_data_new 3509 9.3 4.635 4.857 4.635 4.857 dbcsr_add_d 130 6.0 0.001 0.001 4.562 4.751 dbcsr_add_anytype 130 7.0 1.922 1.930 4.562 4.750 dbcsr_sort_indices 643 10.1 4.626 4.650 4.626 4.650 dbcsr_dot 66 6.3 3.964 3.982 4.388 4.646 dbcsr_mm_accdrv_process 8119 10.0 0.425 0.489 4.234 4.257 dbcsr_copy_into_existing 5 8.0 4.081 4.100 4.081 4.101 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.664 3.885 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.664 3.885 mp_waitall_1 2666 10.6 3.656 3.882 3.656 3.882 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.634 3.854 dbcsr_mm_accdrv_init 95 11.2 0.227 0.231 3.633 3.853 dbcsr_mm_accdrv_process_sort 8119 11.0 3.753 3.768 3.753 3.768 tree_to_linear_d 11 10.5 3.660 3.662 3.660 3.662 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=166.813, 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=83.84299999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.169, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.037, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.722, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.123, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.919, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.006 50.078 50.078 lib_test 1 2.0 0.000 0.000 50.064 50.072 dbcsr_run_tests 3 3.0 0.000 0.000 50.063 50.071 test_multiplies_multiproc 3 4.0 0.001 0.001 38.603 38.749 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.598 29.604 multiply_cannon 9 6.0 0.232 0.270 19.551 19.859 multiply_cannon_loop 9 7.0 0.003 0.003 18.092 18.267 multiply_cannon_multrec 18 8.0 9.443 9.701 16.764 16.945 dbcsr_make_random_matrix 9 4.0 7.822 7.862 11.317 11.462 dbcsr_finalize 27 5.7 0.001 0.001 7.748 7.930 dbcsr_merge_all 18 6.5 3.767 3.769 7.627 7.813 dbcsr_mm_accdrv_process 8199 9.0 1.100 1.194 7.099 7.174 dbcsr_redistribute 9 5.0 3.712 3.723 6.227 6.241 make_m2s 18 6.0 0.001 0.001 5.232 5.244 make_images 18 7.0 0.367 0.373 5.196 5.210 dbcsr_mm_accdrv_process_sort 8199 10.0 4.853 4.907 4.853 4.907 make_images_data 18 8.0 0.001 0.001 3.069 3.083 hybrid_alltoall_any 18 9.0 2.541 2.557 3.027 3.040 mp_alltoall_d11v 27 6.0 2.228 2.246 2.228 2.246 dbcsr_data_copy_aa2 18 7.5 1.810 1.978 1.810 1.978 tree_to_linear_d 9 7.0 1.909 1.929 1.909 1.929 dbcsr_data_release 507 7.7 1.491 1.505 1.491 1.505 jit_kernel_multiply 6 10.0 1.146 1.219 1.146 1.219 dbcsr_checksum 6 5.0 1.064 1.067 1.070 1.070 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.078, 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=20.481, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.443, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.822, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.853, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.767, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.712, 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 0.045 0.046 211.555 211.555 qs_mol_dyn_low 1 2.0 0.004 0.004 209.984 210.021 qs_forces 6 3.8 0.001 0.001 131.179 131.179 qs_energies 6 4.8 0.000 0.001 123.767 123.767 scf_env_do_scf 6 5.8 0.000 0.000 116.818 116.818 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.535 109.536 velocity_verlet 5 3.0 0.003 0.003 101.188 101.239 rebuild_ks_matrix 119 8.1 0.001 0.001 90.624 90.626 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.019 90.624 90.625 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.535 85.536 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 71.103 71.114 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.155 68.163 qs_vxc_create 119 10.1 0.004 0.004 57.334 57.335 xc_vxc_pw_create 119 11.1 1.584 1.601 57.330 57.331 qmmm_el_coupling 6 3.8 0.000 0.000 41.074 41.082 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 41.068 41.076 xc_pw_derive 714 13.1 0.010 0.010 39.968 40.001 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.523 39.668 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.681 10.826 38.389 38.459 qmmm_elec_gaussian_low_G 6 6.8 34.600 34.734 34.600 34.734 qmmm_forces 6 3.8 0.001 0.001 34.624 34.624 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.076 34.114 pw_gpu_r3dc1d_3d_ps 964 14.0 9.607 9.738 32.658 32.716 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.678 32.704 xc_rho_set_and_dset_create 119 12.1 2.516 2.516 28.730 28.778 qmmm_forces_gaussian_low_G 6 6.8 27.414 27.433 27.414 27.433 xc_pw_divergence 119 12.1 0.006 0.006 26.607 26.651 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.781 23.989 calculate_rho_elec 119 8.3 1.126 1.133 23.780 23.988 mp_alltoall_z22v 2059 16.4 18.439 18.797 18.439 18.797 density_rs2pw 119 9.3 0.008 0.008 17.497 17.681 sum_up_and_integrate 119 10.1 0.002 0.002 16.493 16.499 integrate_v_rspace 119 11.1 0.022 0.022 16.303 16.309 x_to_yz 1095 15.8 2.430 2.439 12.465 12.633 dbcsr_multiply_generic 2598 12.3 0.104 0.106 11.369 11.529 potential_pw2rs 119 12.1 0.035 0.035 10.570 10.571 yz_to_x 964 15.0 1.810 1.817 10.214 10.388 multiply_cannon 2598 13.3 0.232 0.234 9.687 9.926 qs_ks_ddapc 119 10.1 0.002 0.002 9.448 9.455 multiply_cannon_loop 2598 14.3 0.265 0.271 9.176 9.413 pw_gpu_sf 1095 15.8 8.781 8.815 8.781 8.815 pw_gpu_fg 964 15.0 7.782 7.803 7.782 7.803 init_scf_loop 6 6.8 0.000 0.000 7.279 7.279 qs_scf_new_mos 113 7.2 0.001 0.001 7.058 7.058 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.057 7.058 multiply_cannon_multrec 5196 15.3 3.121 3.142 6.726 6.837 ot_scf_mini 113 9.2 0.002 0.002 6.769 6.771 pw_gpu_ffc 1095 15.8 6.443 6.503 6.443 6.503 grid_integrate_task_list 119 12.1 5.710 5.715 5.710 5.715 xc_functional_eval 238 13.1 0.003 0.003 5.418 5.441 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.265 5.309 qmmm_forces_with_gaussian_LG 6 7.8 5.265 5.309 5.265 5.309 grid_collocate_task_list 119 9.3 5.122 5.153 5.122 5.153 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.119 5.119 pw_gpu_cff 964 15.0 4.984 4.988 4.984 4.988 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.923 4.933 qmmm_elec_with_gaussian_LG 6 7.8 4.923 4.933 4.923 4.933 pw_poisson_solve 125 9.9 0.003 0.004 4.902 4.911 init_scf_run 6 5.8 0.000 0.000 4.735 4.735 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.735 4.735 ot_mini 113 10.2 0.001 0.001 4.707 4.709 pw_derive 1089 13.4 4.231 4.231 4.231 4.231 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.555, 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=110.81400000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.6, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.414, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.439, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.681, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.607, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container d3775da9a3ce ---> 80a5585c0f37 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in edd781f2852b ---> Removed intermediate container edd781f2852b ---> 1b1de059bb41 Step 46/46 : ENTRYPOINT [] ---> Running in 2ab166c8b24a ---> Removed intermediate container 2ab166c8b24a ---> c4d9ac3f2193 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built c4d9ac3f2193 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: 2026-07-07 08:23:14+00:00