StartDate: 2026-06-26 06:07:15+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 1e0ab7198581d99aeec4e5e82b121d7e766d4dda CommitTime: 2026-06-25 16:28:47 +0200 CommitAuthor: SY Wang CommitSubject: Docker: Improve Spack image build caching (#5462) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=1e0ab7198581d99aeec4e5e82b121d7e766d4dda 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 420.9MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 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/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/build_utils/fypp ./scripts/ ---> Using cache ---> b2d99e681d8f Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ce12c0935545 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> b9e967528d5b Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> b5376df0de36 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> e9515a52c5ae Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 60b3529ab43b Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> b43203732031 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 75f01a83d1cb Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 350d4defbd51 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 54877dc43576 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 853b1eab02e8 ==================== 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 174.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 3.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 555.00 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 442.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 853b1eab02e8 ---> 2795e2af49ea Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 5d852f862849 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in cd986fef4fae ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-db07b74.tar.gz -O libxsmm-db07b74.tar.gz libxsmm-db07b74.tar.gz: OK Checksum of libxsmm-db07b74.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-db07b74 Step libxsmm took 22.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://codeload.github.com/hfp/libxs/tar.gz/ee1e6ab -O libxs-ee1e6ab.tar.gz libxs-ee1e6ab.tar.gz: OK Checksum of ee1e6ab Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-ee1e6ab Step libxs took 8.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 39.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 69.00 seconds. ---> Removed intermediate container cd986fef4fae ---> 85c1a94e5883 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 1f1d51bd6e48 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 3c3d8f581a23 ==================== 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 325.00 seconds. ---> Removed intermediate container 3c3d8f581a23 ---> a84bd33cca17 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c8ab1da98e19 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 133ddf216792 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 77.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container 133ddf216792 ---> f15aba2fdef6 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 842c5898415d Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in d385571e241a ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 135.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 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 d385571e241a ---> c04911c35fc3 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> f7f245405210 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 56fd288bf23e 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 42.00 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 26.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Step sirius took 470.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 56fd288bf23e ---> a18f25634eb7 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 08b338a654e1 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 3895f95efb5e ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 128.00 seconds. ---> Removed intermediate container 3895f95efb5e ---> b3143503e88c Step 33/46 : WORKDIR /opt/cp2k ---> Running in a008814d74cd ---> Removed intermediate container a008814d74cd ---> 31d022443055 Step 34/46 : COPY ./src ./src ---> 8ec1ffd5822b Step 35/46 : COPY ./data ./data ---> 099817abed2c Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> e29f9904b8c5 Step 37/46 : COPY ./cmake ./cmake ---> 0d4b1f7641d6 Step 38/46 : COPY ./CMakeLists.txt . ---> f1913ab8f217 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> f41e02316d70 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 91daf1277816 ==================== 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 ------------------------------------------------------------ - 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") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- 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 -- 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: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 52 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - 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 - 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 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: - libraries: - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.1s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 91daf1277816 ---> 0c72ca1475f5 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 0fe44607726e Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> ec20d637afb9 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4fa519e4c31a Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 00b86ae72543 ============== 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 ========== 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 0.033 0.035 106.690 106.690 qs_mol_dyn_low 1 2.0 0.004 0.005 106.242 106.245 qs_forces 11 3.9 0.002 0.002 106.190 106.190 qs_energies 11 4.9 0.001 0.001 94.574 94.575 scf_env_do_scf 11 5.9 0.001 0.001 77.723 77.724 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.930 64.930 velocity_verlet 10 3.0 0.002 0.002 64.884 64.903 rebuild_ks_matrix 119 8.3 0.001 0.001 29.234 29.237 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 29.233 29.236 qs_ks_update_qs_env 119 7.6 0.001 0.001 27.246 27.249 dbcsr_multiply_generic 2286 12.5 0.164 0.164 26.625 26.691 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.262 23.268 calculate_rho_elec 119 8.7 0.917 0.921 23.261 23.267 qs_scf_new_mos 108 7.5 0.001 0.001 21.800 21.805 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.799 21.804 ot_scf_mini 108 9.5 0.003 0.003 19.665 19.668 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.246 17.284 sum_up_and_integrate 119 10.3 0.003 0.003 15.800 15.860 integrate_v_rspace 119 11.3 0.368 0.370 15.696 15.756 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.827 14.863 multiply_cannon 2286 13.5 0.377 0.377 13.145 13.176 init_scf_loop 11 6.9 0.000 0.001 12.705 12.705 multiply_cannon_loop 2286 14.5 0.277 0.277 11.976 11.992 make_m2s 4572 13.5 0.049 0.050 11.694 11.703 make_images 4572 14.5 1.225 1.231 11.502 11.514 density_rs2pw 119 9.7 0.009 0.009 11.325 11.502 ot_mini 108 10.5 0.001 0.001 11.344 11.348 grid_collocate_task_list 119 9.7 10.988 11.148 10.988 11.148 pw_gpu_r3dc1d_3d_ps 606 13.1 2.465 2.473 8.802 8.802 grid_integrate_task_list 119 12.3 8.644 8.706 8.644 8.706 pw_gpu_c1dr3d_3d_ps 595 14.2 2.344 2.361 8.412 8.450 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.272 8.446 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.232 8.232 init_scf_run 11 5.9 0.000 0.000 7.908 7.908 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.907 7.908 prepare_preconditioner 11 7.9 0.000 0.000 7.897 7.900 make_preconditioner 11 8.9 0.000 0.000 7.897 7.900 hybrid_alltoall_any 4725 16.4 5.140 5.157 6.963 6.968 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.682 6.955 qs_ot_get_derivative 108 11.5 0.002 0.002 6.930 6.934 make_images_data 4572 15.5 0.061 0.061 6.843 6.844 potential_pw2rs 119 12.3 0.040 0.041 6.684 6.685 multiply_cannon_multrec 4572 15.5 2.164 2.201 6.446 6.473 mp_alltoall_z22v 1201 15.6 4.453 4.491 4.453 4.491 ot_diis_step 108 11.5 0.006 0.006 4.389 4.389 build_core_ppl_forces 11 5.9 4.181 4.302 4.181 4.302 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.174 4.267 wfi_extrapolate 11 7.9 0.002 0.002 4.240 4.240 dbcsr_mm_accdrv_process 9594 16.2 0.634 0.640 3.861 3.862 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.786 3.788 apply_single 119 13.6 0.001 0.001 3.785 3.787 mp_waitall_1 64495 16.9 3.758 3.787 3.758 3.787 dbcsr_complete_redistribute 329 12.2 1.317 1.318 3.518 3.771 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.677 3.698 calculate_dm_sparse 119 9.5 0.001 0.001 3.556 3.560 qs_ot_get_p 119 10.4 0.002 0.002 3.488 3.490 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.163 3.163 transfer_rs2pw 487 10.6 0.009 0.010 2.881 3.144 multiply_cannon_sync_h2d 4572 15.5 3.103 3.144 3.103 3.144 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.875 2.876 copy_dbcsr_to_fm 153 11.3 0.004 0.005 2.798 2.812 qs_create_task_list 11 7.9 0.000 0.000 2.721 2.791 generate_qs_task_list 11 8.9 1.229 1.243 2.721 2.790 pw_poisson_solve 119 10.3 0.003 0.003 2.732 2.736 yz_to_x 606 14.1 0.476 0.476 2.715 2.730 x_to_yz 595 15.2 0.491 0.493 2.705 2.726 transfer_rs2pw_140 130 11.5 1.648 1.656 2.418 2.688 jit_kernel_multiply 12 15.8 2.612 2.618 2.612 2.618 cp_fm_cholesky_invert 11 10.9 2.430 2.431 2.430 2.431 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.410 2.412 calculate_first_density_matrix 1 7.0 0.000 0.000 2.348 2.348 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.313 2.316 qs_ot_p2m_diag 50 11.0 0.090 0.091 2.251 2.252 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.175 2.191 dbcsr_special_finalize 6858 15.5 0.044 0.045 2.177 2.188 build_core_ppl 11 7.9 2.139 2.186 2.139 2.186 pw_gpu_fg 606 14.1 2.167 2.172 2.167 2.172 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.69, 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=73.28399999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.988, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.644, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.14, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.453, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.181, 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 0.032 0.033 100.636 100.636 qs_mol_dyn_low 1 2.0 0.005 0.005 100.158 100.161 qs_forces 11 3.9 0.002 0.002 100.108 100.108 qs_energies 11 4.9 0.001 0.001 88.435 88.437 scf_env_do_scf 11 5.9 0.001 0.001 70.718 70.718 velocity_verlet 10 3.0 0.001 0.002 62.339 62.357 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.530 57.530 rebuild_ks_matrix 107 8.3 0.001 0.001 27.197 27.200 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 27.196 27.199 qs_ks_update_qs_env 107 7.6 0.001 0.001 25.050 25.053 dbcsr_multiply_generic 1966 12.4 0.143 0.145 24.588 24.595 qs_rho_update_rho_low 107 7.7 0.001 0.001 20.126 20.137 calculate_rho_elec 107 8.7 0.831 0.835 20.126 20.137 qs_scf_new_mos 96 7.5 0.001 0.001 19.775 19.777 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.774 19.776 ot_scf_mini 96 9.5 0.003 0.003 17.902 17.905 fft_wrap_pw1pw2 1081 11.6 0.022 0.023 15.800 15.843 sum_up_and_integrate 107 10.3 0.003 0.003 15.095 15.096 integrate_v_rspace 107 11.3 0.339 0.340 15.002 15.004 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.575 13.643 init_scf_loop 11 6.9 0.000 0.000 13.099 13.100 multiply_cannon 1966 13.4 0.336 0.337 12.178 12.311 multiply_cannon_loop 1966 14.4 0.244 0.245 11.060 11.078 make_m2s 3932 13.4 0.044 0.044 10.875 10.999 make_images 3932 14.4 1.157 1.204 10.704 10.828 density_rs2pw 107 9.7 0.008 0.008 10.348 10.488 ot_mini 96 10.5 0.001 0.001 10.386 10.388 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.162 9.162 grid_collocate_task_list 107 9.7 8.915 9.022 8.915 9.022 grid_integrate_task_list 107 12.3 8.584 8.585 8.584 8.585 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.304 8.460 prepare_preconditioner 11 7.9 0.000 0.000 8.176 8.180 make_preconditioner 11 8.9 0.000 0.000 8.176 8.180 pw_gpu_r3dc1d_3d_ps 546 13.1 2.286 2.363 8.127 8.141 init_scf_run 11 5.9 0.000 0.000 7.852 7.852 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.851 7.851 pw_gpu_c1dr3d_3d_ps 535 14.2 2.116 2.149 7.645 7.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.922 7.195 hybrid_alltoall_any 4079 16.3 4.707 4.820 6.542 6.545 make_images_data 3932 15.4 0.053 0.054 6.372 6.378 qs_ot_get_derivative 96 11.5 0.002 0.002 6.331 6.335 multiply_cannon_multrec 3932 15.4 1.911 1.926 6.087 6.088 potential_pw2rs 107 12.3 0.036 0.037 6.079 6.079 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.558 4.737 build_core_ppl_forces 11 5.9 4.200 4.318 4.200 4.318 mp_alltoall_z22v 1081 15.6 4.152 4.275 4.152 4.275 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.136 4.175 wfi_extrapolate 11 7.9 0.002 0.002 4.085 4.085 ot_diis_step 96 11.5 0.005 0.005 4.032 4.032 dbcsr_complete_redistribute 317 12.2 1.319 1.333 3.751 4.024 dbcsr_mm_accdrv_process 8450 16.1 0.749 0.900 3.820 3.826 qs_create_task_list 11 7.9 0.000 0.000 3.655 3.794 generate_qs_task_list 11 8.9 1.518 1.533 3.655 3.794 mp_waitall_1 55487 16.8 3.496 3.620 3.496 3.620 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.594 3.594 apply_single 107 13.6 0.001 0.001 3.593 3.594 calculate_dm_sparse 107 9.5 0.001 0.001 3.293 3.294 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.209 3.209 qs_ot_get_p 107 10.4 0.001 0.001 3.060 3.061 copy_dbcsr_to_fm 147 11.2 0.004 0.004 3.015 3.035 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.861 2.862 multiply_cannon_sync_h2d 3932 15.4 2.807 2.809 2.807 2.809 transfer_rs2pw 439 10.6 0.008 0.008 2.547 2.707 jit_kernel_multiply 12 15.7 2.511 2.659 2.511 2.659 yz_to_x 546 14.1 0.434 0.438 2.559 2.643 x_to_yz 535 15.2 0.441 0.444 2.468 2.501 pw_poisson_solve 107 10.3 0.003 0.003 2.481 2.483 cp_fm_cholesky_invert 11 10.9 2.470 2.470 2.470 2.470 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.394 2.412 calculate_first_density_matrix 1 7.0 0.000 0.000 2.381 2.381 transfer_rs2pw_140 118 11.5 1.505 1.525 2.125 2.300 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.297 2.299 build_core_ppl 11 7.9 2.138 2.171 2.138 2.171 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.844 2.120 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.098 2.098 build_kinetic_matrix_low 22 6.9 1.904 1.911 2.016 2.023 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.636, 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=70.078, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.915, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.584, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.707, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.2, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.152, 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 0.051 0.052 248.896 248.896 qs_mol_dyn_low 1 2.0 0.005 0.005 248.113 248.115 qs_forces 11 3.9 0.002 0.002 248.060 248.060 qs_energies 11 4.9 0.001 0.001 214.218 214.219 velocity_verlet 10 3.0 0.002 0.002 193.757 193.776 scf_env_do_scf 11 5.9 0.001 0.002 192.542 192.543 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 165.311 165.312 rebuild_ks_matrix 117 8.5 0.001 0.001 136.622 136.623 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 136.621 136.622 qs_ks_update_qs_env 120 7.8 0.001 0.001 121.510 121.510 fft_wrap_pw1pw2 2000 12.9 0.050 0.051 71.541 71.642 qs_vxc_create 117 10.5 0.004 0.004 68.172 68.197 xc_vxc_pw_create 117 11.5 1.539 1.545 68.168 68.193 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.800 67.921 sum_up_and_integrate 117 10.5 0.003 0.003 53.692 53.855 integrate_v_rspace 117 11.5 0.227 0.228 53.500 53.664 qs_rho_update_rho_low 117 7.9 0.001 0.001 53.087 53.092 calculate_rho_elec 117 8.9 1.287 1.289 53.087 53.091 grid_integrate_task_list 117 12.5 41.882 42.046 41.882 42.046 xc_rho_set_and_dset_create 117 12.5 0.989 0.998 39.875 39.990 xc_pw_derive 702 13.5 0.011 0.011 39.655 39.744 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.079 11.095 38.279 38.306 pw_gpu_r3dc1d_3d_ps 947 14.5 10.075 10.107 33.199 33.326 grid_collocate_task_list 117 9.9 32.816 32.880 32.816 32.880 init_scf_loop 14 6.8 0.001 0.001 27.162 27.162 xc_pw_divergence 117 12.5 0.007 0.007 26.354 26.438 mp_alltoall_z22v 2000 16.9 19.581 19.664 19.581 19.664 dbcsr_multiply_generic 2035 12.5 0.155 0.155 19.220 19.393 density_rs2pw 117 9.9 0.010 0.010 18.954 19.013 xc_functional_eval 117 13.5 0.002 0.002 18.263 18.348 pbe_lda_eval 117 14.5 18.261 18.346 18.261 18.346 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.688 17.879 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.929 15.929 qs_scf_new_mos 106 7.8 0.001 0.001 14.240 14.245 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.239 14.244 x_to_yz 1053 16.2 2.490 2.495 12.835 12.879 ot_scf_mini 106 9.8 0.003 0.003 12.743 12.743 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.996 11.996 potential_pw2rs 117 12.5 0.064 0.064 11.391 11.392 yz_to_x 947 15.5 1.870 1.872 11.107 11.231 multiply_cannon 2035 13.5 0.339 0.345 9.518 9.525 build_core_ppl_forces 11 5.9 9.020 9.250 9.020 9.250 init_scf_run 11 5.9 0.000 0.000 9.144 9.144 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.144 9.144 prepare_preconditioner 14 7.8 0.000 0.000 9.005 9.007 make_preconditioner 14 8.8 0.000 0.000 9.005 9.007 pw_gpu_sf 1053 16.2 8.514 8.524 8.514 8.524 multiply_cannon_loop 2035 14.5 0.255 0.258 8.416 8.421 make_m2s 4070 13.5 0.048 0.048 8.085 8.086 make_images 4070 14.5 1.051 1.054 7.889 7.891 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.643 7.745 ot_mini 106 10.8 0.001 0.001 7.718 7.719 pw_gpu_fg 947 15.5 7.253 7.304 7.253 7.304 wfi_extrapolate 11 7.9 0.002 0.002 6.286 6.286 pw_gpu_ffc 1053 16.2 5.831 5.843 5.831 5.843 build_kinetic_matrix_low 22 6.9 5.449 5.462 5.549 5.561 build_overlap_matrix_low 22 6.9 5.408 5.425 5.494 5.511 pw_poisson_solve 117 10.5 0.004 0.004 4.773 4.779 qs_ot_get_derivative 106 11.8 0.002 0.002 4.755 4.757 transfer_rs2pw 479 10.8 0.010 0.011 4.557 4.731 pw_gpu_cff 947 15.5 4.697 4.713 4.697 4.713 make_full_single_inverse 14 9.8 0.002 0.002 4.539 4.539 multiply_cannon_multrec 4070 15.5 1.849 1.883 4.484 4.520 make_images_data 4070 15.5 0.057 0.058 4.275 4.281 hybrid_alltoall_any 4213 16.4 3.006 3.014 4.265 4.268 pw_derive 1053 13.8 4.048 4.048 4.048 4.048 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.973 4.038 transfer_rs2pw_200 128 11.7 2.762 2.795 3.798 3.978 make_full_inverse_cholesky 14 9.8 0.000 0.001 3.666 3.826 mp_waitall_1 57459 16.9 3.547 3.619 3.547 3.619 build_core_ppl 11 7.9 3.478 3.554 3.478 3.554 transfer_pw2rs 479 13.4 0.007 0.007 3.245 3.249 ot_diis_step 106 11.8 0.006 0.006 2.941 2.941 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.859 2.860 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.818 2.819 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.717 2.746 pw_copy 1755 13.0 2.679 2.682 2.679 2.682 gev_build_subspace 23 11.5 0.011 0.011 2.634 2.634 transfer_pw2rs_200 128 14.1 1.684 1.686 2.604 2.607 qs_create_task_list 11 7.9 0.000 0.000 2.550 2.588 generate_qs_task_list 11 8.9 1.438 1.446 2.549 2.588 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.525 2.527 apply_single 120 13.8 0.001 0.001 2.525 2.527 dbcsr_complete_redistribute 323 11.8 0.938 0.945 2.296 2.470 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.431 2.444 2.438 2.450 dbcsr_mm_accdrv_process 9388 16.2 0.970 0.984 2.355 2.358 calculate_dm_sparse 117 9.7 0.001 0.001 2.241 2.247 pw_poisson_set 118 11.5 0.005 0.006 2.101 2.107 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.094 2.097 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.060 2.062 pw_integral_ab_c1d_c1d_gs 117 11.5 1.907 1.912 1.935 1.940 multiply_cannon_sync_h2d 4070 15.5 1.799 1.825 1.799 1.825 qs_ot_get_p 120 10.5 0.001 0.001 1.791 1.795 pw_axpy 1170 12.0 1.591 1.603 1.591 1.603 dbcsr_special_finalize 6105 15.5 0.037 0.038 1.600 1.602 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.567 1.600 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.397 1.556 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.537 1.538 dbcsr_merge_single_wm 4070 16.5 0.149 0.150 1.478 1.480 calculate_rho_core 11 7.9 0.171 0.171 1.368 1.472 cp_fm_cholesky_invert 14 10.8 1.414 1.414 1.414 1.414 mp_sendrecv_dv 479 12.8 1.269 1.412 1.269 1.412 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.286 1.350 dbcsr_dot 1125 12.2 1.227 1.232 1.301 1.303 calculate_first_density_matrix 1 7.0 0.000 0.000 1.212 1.212 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.034 1.061 dbcsr_sort_data 4070 17.5 1.032 1.035 1.032 1.035 dbcsr_finalize 4628 13.9 0.066 0.066 0.988 1.006 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.005 1.005 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.800 0.958 dbcsr_merge_all 4098 15.1 0.197 0.201 0.870 0.886 jit_kernel_multiply 8 15.1 0.853 0.872 0.853 0.872 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.866 0.866 dbcsr_copy 7812 13.3 0.210 0.210 0.854 0.857 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.855 0.856 mp_alltoall_d11v 1899 13.8 0.827 0.836 0.827 0.836 build_core_ppnl_forces 11 5.9 0.835 0.835 0.835 0.835 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.816 0.818 calculate_ptrace_kp 234 9.5 0.001 0.001 0.815 0.817 grid_create_task_list 11 9.9 0.762 0.781 0.762 0.781 cp_fm_cholesky_decompose 28 10.5 0.729 0.757 0.729 0.757 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.726 0.726 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.707 0.714 mp_sum_d 3821 11.6 0.473 0.690 0.473 0.690 qs_init_subsys 1 2.0 0.001 0.001 0.690 0.690 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.689 0.689 cp_fm_diag_elpa_base 19 14.0 0.677 0.680 0.688 0.688 cp_fm_uplo_to_full 47 13.4 0.521 0.687 0.521 0.687 make_images_pack 4070 15.5 0.670 0.671 0.685 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 0.681 0.682 pw_env_rebuild 1 5.0 0.000 0.000 0.680 0.682 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 0.643 0.644 transfer_rs2pw_70 117 11.9 0.407 0.407 0.588 0.595 dbcsr_copy_into_existing 22 7.9 0.584 0.587 0.585 0.587 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.582 0.584 make_basis_sm 14 9.3 0.001 0.001 0.580 0.581 acc_transpose_blocks 4070 15.5 0.025 0.025 0.537 0.541 dbcsr_mm_accdrv_process_sort 9388 17.2 0.533 0.535 0.533 0.535 pw_zero 585 13.0 0.534 0.535 0.534 0.535 pw_grid_sort 4 8.0 0.383 0.383 0.516 0.516 mp_sum_l 6134 13.5 0.358 0.515 0.358 0.515 transfer_pw2rs_70 117 14.5 0.325 0.325 0.496 0.497 calculate_ecore_overlap 22 5.9 0.002 0.002 0.263 0.494 dbcsr_sort_indices 10929 16.5 0.465 0.467 0.465 0.467 compute_matrix_w 11 5.9 0.000 0.000 0.440 0.441 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.440 0.441 dbcsr_data_copy_aa2 2343 15.5 0.423 0.432 0.423 0.432 reorthogonalize_vectors 10 9.0 0.000 0.000 0.418 0.419 ot_scf_init 14 7.8 0.002 0.002 0.412 0.414 parallel_gemm_fm_cosma 96 8.9 0.394 0.396 0.394 0.396 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.244 0.245 0.376 0.378 mp_alltoall_i22 633 13.6 0.214 0.369 0.214 0.369 dbcsr_desymmetrize_deep 143 11.8 0.098 0.099 0.361 0.363 dbcsr_add_d 1795 13.1 0.003 0.003 0.343 0.343 dbcsr_add_anytype 1795 14.1 0.182 0.185 0.340 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.335 0.339 distribute_tasks 11 9.9 0.334 0.338 0.334 0.338 setup_rec_index_2d 4070 14.5 0.306 0.309 0.306 0.309 pw_scale 468 12.0 0.300 0.303 0.300 0.303 integrate_v_core_rspace 11 7.9 0.068 0.069 0.299 0.303 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.280 0.284 dbcsr_mm_multrec_finalize 2035 17.5 0.024 0.024 0.274 0.279 dbcsr_make_untransposed_blocks 2481 13.4 0.258 0.265 0.271 0.278 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.268 build_core_ppnl 11 7.9 0.246 0.259 0.246 0.259 dbcsr_mm_sched_finalize 2035 18.5 0.245 0.249 0.250 0.255 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.896, 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=125.27699999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=41.882, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=32.816, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.581, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.261, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.079, 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 0.262 0.265 949.638 949.638 qs_mol_dyn_low 1 2.0 0.004 0.004 947.101 947.105 qs_forces 11 3.9 0.002 0.002 947.050 947.050 qs_energies 11 4.9 0.001 0.001 860.656 860.656 scf_env_do_scf 11 5.9 0.001 0.002 820.328 820.329 velocity_verlet 10 3.0 0.002 0.002 752.433 752.451 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 734.526 734.526 rebuild_ks_matrix 117 8.5 0.001 0.001 667.568 667.571 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 667.567 667.570 qs_ks_update_qs_env 119 7.8 0.002 0.002 596.417 596.423 fft_wrap_pw1pw2 3053 12.6 0.076 0.076 456.478 457.044 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 438.292 438.809 qs_vxc_create 117 10.5 0.004 0.004 408.947 408.974 xc_vxc_pw_create 117 11.5 4.956 4.956 408.942 408.970 xc_rho_set_and_dset_create 117 12.5 6.520 6.531 274.181 274.792 pw_gpu_c1dr3d_3d_ps 1521 15.1 131.106 131.311 228.994 229.021 pw_gpu_r3dc1d_3d_ps 1532 14.1 133.122 133.371 227.387 227.926 qs_rho_update_rho_low 117 7.9 0.002 0.002 222.605 222.605 calculate_rho_elec 234 8.9 7.051 7.061 222.603 222.604 sum_up_and_integrate 117 10.5 0.006 0.006 202.289 202.583 integrate_v_rspace 234 11.5 0.446 0.449 201.416 201.717 xc_pw_derive 702 13.5 0.012 0.013 195.439 195.888 density_rs2pw 234 9.9 0.024 0.024 174.630 174.827 xc_functional_eval 234 13.5 0.004 0.004 165.883 166.499 libxc_lda_eval 234 14.5 165.872 166.489 165.879 166.496 xc_pw_divergence 117 12.5 0.008 0.008 128.366 128.829 potential_pw2rs 234 12.5 0.305 0.306 103.066 103.142 grid_integrate_task_list 234 12.5 97.903 98.283 97.903 98.283 init_scf_loop 13 6.8 0.001 0.001 85.734 85.735 mp_alltoall_z22v 3053 16.6 76.251 77.449 76.251 77.449 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 71.969 71.970 yz_to_x 1532 15.1 7.922 7.940 46.838 47.683 x_to_yz 1521 16.1 8.948 8.960 46.282 46.629 grid_collocate_task_list 234 9.9 40.775 40.997 40.775 40.997 transfer_rs2pw 947 10.9 0.021 0.022 38.539 38.873 transfer_rs2pw_400 245 11.8 27.862 28.073 33.773 34.114 pw_gpu_sf 1521 16.1 32.176 32.272 32.176 32.272 transfer_pw2rs 947 13.5 0.017 0.017 31.625 31.628 pw_gpu_fg 1532 15.1 29.810 29.856 29.810 29.856 transfer_pw2rs_400 245 14.3 22.658 22.768 28.169 28.195 init_scf_run 11 5.9 0.000 0.000 25.504 25.504 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.503 25.503 wfi_extrapolate 11 7.9 0.002 0.002 20.967 20.968 dbcsr_multiply_generic 2100 12.6 0.157 0.160 19.554 19.828 pw_gpu_ffc 1521 16.1 19.401 19.419 19.401 19.419 pw_poisson_solve 117 10.5 0.004 0.004 18.031 18.053 pw_gpu_cff 1532 15.1 17.453 17.464 17.453 17.464 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.181 14.418 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.282 14.341 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.300 14.301 qs_scf_new_mos 106 7.8 0.001 0.001 14.255 14.256 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.254 14.255 ot_scf_mini 106 9.8 0.003 0.003 12.768 12.770 pw_derive 1053 13.8 12.142 12.159 12.142 12.159 multiply_cannon 2100 13.6 0.332 0.340 9.418 9.433 mp_waitall_1 59747 17.0 9.153 9.214 9.153 9.214 pw_copy 2223 13.1 9.157 9.163 9.157 9.163 pw_integral_ab_c1d_c1d_gs 117 11.5 8.657 8.759 8.964 8.972 prepare_preconditioner 13 7.8 0.000 0.000 8.808 8.809 make_preconditioner 13 8.8 0.000 0.000 8.808 8.809 multiply_cannon_loop 2100 14.6 0.258 0.260 8.340 8.354 make_m2s 4200 13.6 0.047 0.047 8.099 8.129 make_images 4200 14.6 1.053 1.054 7.909 7.939 ot_mini 106 10.8 0.001 0.001 7.727 7.729 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.586 7.659 mp_sendrecv_dv 947 12.9 7.193 7.320 7.193 7.320 build_core_ppl_forces 11 5.9 6.580 6.789 6.580 6.789 pw_poisson_set 118 11.5 0.007 0.007 6.725 6.747 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 6.345 6.453 pw_axpy 1638 11.7 5.908 5.926 5.908 5.926 calculate_rho_core 11 7.9 0.460 0.461 5.397 5.509 build_kinetic_matrix_low 22 6.9 4.764 4.783 4.857 4.875 build_overlap_matrix_low 22 6.9 4.713 4.752 4.794 4.834 qs_ot_get_derivative 106 11.8 0.002 0.002 4.746 4.749 multiply_cannon_multrec 4200 15.6 1.819 1.822 4.405 4.415 hybrid_alltoall_any 4338 16.5 3.045 3.098 4.352 4.378 make_images_data 4200 15.6 0.056 0.056 4.323 4.344 make_full_single_inverse 13 9.8 0.002 0.002 4.212 4.213 transfer_rs2pw_140 234 11.9 2.983 2.986 4.020 4.023 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.760 3.911 ot_diis_step 106 11.8 0.006 0.006 2.960 2.960 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.913 2.934 transfer_pw2rs_140 234 14.5 1.779 1.792 2.798 2.826 build_core_ppl 11 7.9 2.715 2.779 2.715 2.779 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.663 2.664 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.627 2.628 dbcsr_complete_redistribute 312 11.8 1.031 1.038 2.428 2.589 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.514 2.514 apply_single 119 13.8 0.001 0.001 2.513 2.513 gev_build_subspace 22 11.5 0.011 0.011 2.460 2.460 dbcsr_mm_accdrv_process 9484 16.3 0.337 0.338 2.316 2.325 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.268 2.271 2.274 2.277 calculate_dm_sparse 117 9.7 0.001 0.001 2.209 2.211 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.186 2.188 qs_init_subsys 1 2.0 0.001 0.001 2.184 2.184 qs_env_setup 1 3.0 0.000 0.000 2.176 2.177 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.176 2.177 pw_env_rebuild 1 5.0 0.000 0.000 2.176 2.177 pw_zero 702 12.6 2.146 2.147 2.146 2.147 pw_grid_setup 4 6.0 0.000 0.000 2.107 2.108 pw_grid_setup_internal 4 7.0 0.021 0.021 2.071 2.074 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.034 2.036 qs_create_task_list 11 7.9 0.000 0.000 1.892 1.934 generate_qs_task_list 11 8.9 0.954 0.967 1.892 1.934 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.811 1.829 multiply_cannon_sync_h2d 4200 15.6 1.815 1.818 1.815 1.818 qs_ot_get_p 119 10.6 0.001 0.001 1.784 1.786 pw_grid_sort 4 8.0 1.263 1.265 1.705 1.706 mp_sum_d 3885 11.5 1.294 1.668 1.294 1.668 dbcsr_special_finalize 6300 15.6 0.037 0.038 1.575 1.575 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.414 1.565 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.530 1.531 integrate_v_core_rspace 11 7.9 0.159 0.160 1.458 1.462 dbcsr_merge_single_wm 4200 16.6 0.145 0.146 1.453 1.453 jit_kernel_multiply 13 15.2 1.441 1.445 1.441 1.445 cp_fm_cholesky_invert 13 10.8 1.346 1.347 1.346 1.347 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.305 1.315 dbcsr_dot 1134 12.2 1.228 1.231 1.301 1.305 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.272 1.276 calculate_first_density_matrix 1 7.0 0.000 0.000 1.188 1.188 pw_scale 585 11.9 1.153 1.156 1.153 1.156 mp_sum_l 6329 13.5 0.785 1.062 0.785 1.062 dbcsr_finalize 4788 14.0 0.068 0.068 1.030 1.042 dbcsr_sort_data 4200 17.6 1.015 1.016 1.015 1.016 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.836 0.986 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.974 0.974 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=949.638, 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=345.384, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=165.872, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=133.122, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=131.106, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=97.903, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.251, 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 0.021 0.023 119.473 119.473 qs_energies 1 2.0 0.000 0.000 119.126 119.127 mp2_main 1 3.0 0.000 0.000 109.838 109.839 mp2_gpw_main 1 4.0 0.000 0.000 107.959 107.960 rpa_ri_compute_en 1 5.0 0.000 0.000 99.264 99.265 rpa_num_int 1 6.0 0.001 0.001 99.253 99.255 dbt_total 2336 9.6 0.024 0.024 79.127 79.128 compute_mat_P_omega 1 7.0 0.002 0.002 75.043 75.045 compute_mat_P_omega_contract 10 8.0 5.663 5.730 74.705 74.717 dbt_contract 787 11.0 0.055 0.056 51.644 51.646 dbt_tas_total 1149 12.2 0.161 0.161 39.797 39.797 dbt_tas_multiply 807 12.1 0.003 0.003 39.060 39.060 dbt_tas_dbm 807 14.1 0.006 0.007 30.087 30.087 dbt_copy 1107 10.7 0.080 0.081 28.129 28.573 dbm_multiply 807 16.1 28.420 28.553 28.420 28.553 compute_mat_P_omega_calc_M_occ 250 9.0 5.618 5.711 26.184 26.184 dbt_tas_mm_1N 524 15.1 0.003 0.003 19.186 19.425 dbt_reshape 594 11.8 7.856 8.070 18.844 19.070 compute_QP_energies 1 7.0 0.000 0.000 16.583 16.584 compute_self_energy_cubic_gw 1 8.0 0.125 0.127 16.583 16.583 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.441 16.441 dbt_tas_reserve_blocks_index 3266 14.3 0.693 0.699 11.737 11.768 dbm_reserve_blocks 3634 15.3 11.371 11.402 11.371 11.402 dbt_crop 1042 12.0 7.277 7.452 9.673 9.863 dbt_reserve_blocks_index 2347 13.0 0.346 0.347 9.707 9.753 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.014 9.502 9.525 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.319 9.320 mp_waitall_2 2656 15.9 9.060 9.132 9.060 9.132 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 8.683 8.683 dbt_communicate_buffer 594 12.8 0.014 0.014 8.173 8.251 dbt_tas_mm_2 251 15.0 0.003 0.003 7.895 7.895 scf_env_do_scf 1 3.0 0.000 0.000 7.757 7.757 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 7.757 7.757 contract_cubic_gw 21 9.0 0.000 0.000 7.737 7.737 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 6.047 6.050 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.930 5.937 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.060 5.102 dbt_tas_copy 511 11.5 2.706 2.766 4.878 5.017 multiply_cannon 30 9.1 0.009 0.012 4.821 4.857 multiply_cannon_loop 30 10.1 0.005 0.005 4.750 4.790 multiply_cannon_multrec 60 11.1 0.256 0.265 4.065 4.102 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 4.059 4.061 qs_ks_update_qs_env 17 5.0 0.000 0.000 4.026 4.027 rebuild_ks_matrix 17 6.0 0.000 0.000 4.018 4.020 get_2c_integrals 1 6.0 0.000 0.000 4.005 4.005 mp_sync 8688 11.6 3.414 3.939 3.414 3.939 trace_sigma_gw 21 9.0 0.575 0.598 3.720 3.720 dbcsr_mm_accdrv_process 328 12.3 0.024 0.024 3.508 3.550 jit_kernel_multiply 17 11.6 3.477 3.519 3.477 3.519 qs_scf_new_mos 17 5.0 0.000 0.001 3.172 3.205 compute_2c_integrals 1 7.0 0.000 0.000 3.176 3.176 dbt_split_copyback 70 10.6 1.197 1.246 2.837 2.894 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.242 0.249 2.459 2.633 convert_to_new_pgrid 2421 14.1 0.040 0.040 2.596 2.626 dbm_copy 1614 15.1 2.557 2.586 2.557 2.586 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.552 2.560 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.527 2.529 fill_fm_L_from_L_loc_non_block 1 9.0 2.448 2.456 2.448 2.456 compute_W_cubic_GW 10 7.0 0.004 0.004 2.431 2.434 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=119.473, 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=55.489, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=28.42, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.371, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=9.06, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.856, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.277, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.027 224.810 224.810 qs_forces 1 2.0 0.000 0.000 224.320 224.320 rebuild_ks_matrix 7 6.6 0.000 0.000 219.331 219.345 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 219.331 219.345 hfx_ks_matrix 7 8.6 0.000 0.000 213.796 213.797 dbt_total 849 11.0 0.011 0.011 161.439 161.439 hfx_ri_update_ks 7 9.6 0.000 0.000 125.337 125.337 hfx_ri_update_ks_Pmat 7 10.6 24.242 24.288 125.331 125.331 qs_energies 1 3.0 0.000 0.000 122.465 122.465 scf_env_do_scf 1 4.0 0.000 0.000 119.665 119.665 qs_ks_update_qs_env 8 6.0 0.000 0.000 117.537 117.537 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.802 101.816 dbt_contract 207 12.4 0.062 0.063 93.418 93.419 hfx_ri_update_forces 1 7.0 1.094 1.126 88.457 88.458 dbt_tas_total 369 13.4 0.092 0.094 76.115 76.116 dbt_tas_multiply 216 13.5 0.001 0.001 72.955 72.955 dbt_copy 423 11.8 0.056 0.056 62.649 62.932 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 61.607 61.607 init_scf_loop 2 5.0 0.000 0.000 58.055 58.056 dbt_tas_dbm 216 15.5 0.002 0.002 57.730 57.730 dbm_multiply 216 17.5 53.957 54.024 53.957 54.024 hfx_ri_forces_Pmat_3c 1 8.0 3.760 3.808 53.312 53.326 dbt_reshape 175 13.2 21.779 22.144 48.639 48.964 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 35.760 35.760 precalc_derivatives 1 8.0 1.853 1.857 28.791 28.791 mp_waitall_2 1022 16.5 25.108 25.344 25.108 25.344 dbt_tas_mm_2 91 16.5 0.001 0.001 24.237 24.237 dbt_communicate_buffer 175 14.2 0.005 0.005 20.816 21.053 dbt_crop 372 13.7 15.309 15.480 19.776 19.951 dbt_tas_reserve_blocks_index 1323 15.4 1.793 1.805 19.418 19.542 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 19.246 19.246 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 18.775 18.775 dbm_reserve_blocks 1491 16.3 18.300 18.422 18.300 18.422 dbt_tas_mm_3T 77 17.1 0.001 0.001 18.200 18.283 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 17.313 17.313 dbt_reserve_blocks_index 889 14.5 0.680 0.686 15.720 16.003 build_3c_derivatives 3 9.0 2.515 2.559 15.916 15.919 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.426 15.705 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.334 12.519 dbt_tas_copy 248 12.5 4.694 4.702 8.819 8.960 mp_sync 2901 12.8 8.104 8.626 8.104 8.626 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.111 2.129 5.861 5.878 dbt_tas_replicate 168 15.1 2.578 2.593 5.566 5.579 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.558 5.558 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 4.782 4.785 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.648 4.689 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=224.81, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=81.424, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=53.957, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=25.108, 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=24.242, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.779, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.3, 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 0.012 0.013 113.389 113.389 qs_energies 1 2.0 0.000 0.000 113.190 113.190 mp2_main 1 3.0 0.000 0.000 103.651 103.652 mp2_gpw_main 1 4.0 0.001 0.001 103.249 103.249 mp2_ri_gpw_compute_in 1 5.0 0.607 0.608 55.104 55.122 mp2_ri_gpw_compute_en 1 5.0 0.128 0.129 48.079 48.098 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 46.560 46.580 mp2_ri_gpw_compute_en_RI_loop 1 6.0 14.476 14.492 45.151 45.154 dbcsr_multiply_generic 2666 8.0 0.177 0.180 23.305 23.351 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 22.399 22.444 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.821 0.835 17.565 18.269 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 17.430 17.620 local_gemm 1040 8.0 16.743 17.434 16.743 17.434 make_m2s 5332 9.0 0.061 0.063 13.642 13.861 make_images 5332 10.0 2.363 2.375 13.442 13.660 integrate_v_rspace 1338 8.0 1.142 1.150 10.527 10.586 hybrid_alltoall_any 6683 11.6 9.105 9.354 9.399 9.652 make_images_data 5332 11.0 0.075 0.076 9.302 9.549 multiply_cannon 2666 9.0 0.445 0.452 8.938 9.190 fft_wrap_pw1pw2 26668 10.4 0.147 0.151 7.831 8.072 grid_integrate_task_list 1338 9.0 8.018 8.049 8.018 8.049 get_2c_integrals 1 6.0 0.006 0.007 7.936 7.938 multiply_cannon_loop 2666 10.0 0.205 0.207 7.673 7.850 scf_env_do_scf 1 3.0 0.000 0.000 7.735 7.737 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.735 7.736 compute_2c_integrals 1 7.0 0.009 0.009 7.317 7.318 collocate_function 1328 8.0 5.176 5.228 7.135 7.261 mp2_ri_gpw_compute_en_comm 221 7.0 1.106 1.108 6.490 7.205 compute_2c_integrals_loop_lm 1 8.0 0.026 0.027 7.120 7.130 mp2_eri_2c_integrate_gpw 1 9.0 2.070 2.087 7.094 7.104 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.512 4.638 6.477 6.601 mp2_ri_gpw_compute_en_ener 1040 7.0 5.380 5.427 5.380 5.427 mp_sendrecv_dm3 442 8.0 4.296 4.993 4.296 4.993 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.351 4.590 qs_scf_new_mos 10 5.0 0.000 0.000 4.440 4.449 multiply_cannon_multrec 2676 11.0 1.925 2.170 4.028 4.281 pw_gpu_r3dc1d_3d 13282 12.2 3.834 4.046 3.834 4.046 eigensolver 11 5.8 0.002 0.002 3.128 3.133 potential_pw2rs 2666 10.0 0.108 0.110 2.853 2.918 pw_gpu_c1dr3d_3d 13280 12.7 2.733 2.760 2.733 2.760 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.503 2.503 replicate_iaK_2intgroup 1 6.0 2.340 2.340 2.474 2.475 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.468 2.469 cp_fm_diag_elpa_base 11 7.8 2.379 2.399 2.466 2.467 copy_dbcsr_to_fm 1351 8.0 0.037 0.038 2.409 2.421 qs_ks_update_qs_env 10 5.0 0.000 0.000 2.396 2.405 collocate_single_gaussian 1328 10.0 0.098 0.100 2.384 2.393 rebuild_ks_matrix 10 6.0 0.000 0.000 2.379 2.388 qs_ks_build_kohn_sham_matrix 10 7.0 0.002 0.002 2.378 2.388 fill_local_i_aL 884 7.5 2.329 2.368 2.329 2.368 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.305 2.338 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=113.389, 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=59.666999999999994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.743, 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=14.476, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.105, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.018, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.38, 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 0.100 0.104 269.865 269.865 qs_energies 1 2.0 0.000 0.000 268.681 268.683 scf_env_do_scf 1 3.0 0.000 0.000 254.087 254.087 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 254.087 254.087 qs_ks_update_qs_env 15 5.0 0.000 0.000 164.620 164.734 rebuild_ks_matrix 15 6.0 0.000 0.000 164.405 164.519 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 164.404 164.519 sum_up_and_integrate 15 8.0 0.000 0.001 99.676 99.762 integrate_v_rspace 15 9.0 0.051 0.051 99.650 99.736 grid_integrate_task_list 15 10.0 91.978 92.092 91.978 92.092 qs_vxc_create 15 8.0 0.060 0.120 63.160 63.187 qs_scf_new_mos 15 5.0 0.001 0.001 58.521 58.640 fft_wrap_pw1pw2 1086 10.0 0.030 0.031 55.687 55.706 calculate_dispersion_nonloc 15 9.0 11.272 11.307 54.252 54.285 eigensolver 15 6.0 0.002 0.003 47.500 47.620 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.053 29.059 cp_fm_diag_elpa_base 15 8.0 27.134 27.748 29.047 29.047 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.905 28.906 calculate_rho_elec 16 6.0 0.191 0.192 28.905 28.906 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.846 28.904 pw_gpu_c1dr3d_3d_ps 585 12.1 5.911 5.917 28.798 28.901 pw_gpu_r3dc1d_3d_ps 501 11.9 5.609 5.955 26.852 26.973 cp_fm_cholesky_restore 45 7.0 16.410 17.185 16.410 17.185 grid_collocate_task_list 16 7.0 16.605 16.642 16.605 16.642 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.149 14.169 density_rs2pw 16 7.0 0.002 0.002 12.096 12.131 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.415 10.415 mp_alltoall_z22v 1086 14.0 10.055 10.405 10.055 10.405 vdW_energy 15 10.0 9.990 9.992 9.990 9.992 pw_gpu_ffc 585 13.1 9.216 9.225 9.216 9.225 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.059 9.087 xc_vxc_pw_create 15 9.0 0.189 0.190 8.848 8.848 pw_gpu_cff 501 12.9 8.703 8.713 8.703 8.713 potential_pw2rs 15 10.0 0.008 0.008 7.621 7.648 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.511 7.602 pw_gpu_sf 585 13.1 7.151 7.171 7.151 7.171 pw_gpu_fg 501 12.9 6.936 6.972 6.936 6.972 x_to_yz 585 13.1 1.071 1.078 6.484 6.570 dbcsr_complete_redistribute 46 8.3 1.794 1.816 6.273 6.387 yz_to_x 501 12.9 0.901 0.908 5.542 5.791 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.713 5.715 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=269.865, 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=106.46600000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=91.978, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.134, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.605, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.41, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.272, 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 2.288 2.318 171.663 171.664 qs_energies 1 2.0 0.000 0.000 169.265 169.267 ls_scf 1 3.0 0.000 0.000 161.654 161.657 ls_scf_main 1 4.0 0.001 0.001 149.315 149.317 density_matrix_trs4 5 5.0 0.004 0.004 118.840 118.860 dbcsr_multiply_generic 95 6.2 0.177 0.178 103.017 103.025 multiply_cannon 95 7.2 1.729 1.903 72.343 72.454 multiply_cannon_loop 95 8.2 0.183 0.185 60.244 60.416 multiply_cannon_multrec 190 9.2 45.749 45.943 51.321 51.487 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.465 28.487 make_m2s 190 7.2 0.017 0.017 26.121 26.123 make_images 190 8.2 5.672 5.915 25.513 25.521 matrix_ls_to_qs 5 6.0 0.000 0.000 18.414 18.435 dbcsr_complete_redistribute 11 7.5 11.151 11.256 15.788 15.854 matrix_decluster 5 7.0 0.000 0.000 14.348 14.404 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.219 12.261 arnoldi_extremal 6 6.2 0.000 0.000 12.107 12.111 arnoldi_normal_ev 6 7.2 0.005 0.005 12.107 12.110 rebuild_ks_matrix 6 7.2 0.000 0.000 11.847 11.852 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.847 11.852 build_subspace 12 8.2 0.036 0.036 11.849 11.850 build_dftb_coulomb 6 9.2 0.830 0.844 11.532 11.537 make_images_data 190 9.2 0.007 0.007 10.798 11.068 dbcsr_matrix_vector_mult 310 9.0 0.082 0.083 10.676 10.889 hybrid_alltoall_any 201 10.0 6.937 7.029 10.395 10.650 ls_scf_init_scf 1 4.0 0.000 0.000 10.513 10.513 tb_ewald_overlap 6 10.2 10.335 10.398 10.335 10.398 dbcsr_matrix_vector_mult_local 310 10.0 10.145 10.359 10.149 10.363 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.309 8.309 calculate_norms 380 9.2 8.267 8.302 8.267 8.302 dbcsr_finalize 277 7.6 0.108 0.112 8.022 8.031 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.543 7.543 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.489 7.494 dbcsr_merge_all 247 8.6 1.578 1.652 7.353 7.365 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.900 6.918 build_neighbor_lists_sab_tbe 1 5.0 6.704 6.722 6.704 6.722 dbcsr_data_new 3509 9.3 5.155 5.300 5.155 5.300 dbcsr_copy 443 8.0 0.955 0.999 5.034 5.114 dbcsr_special_finalize 285 9.2 0.006 0.006 5.062 5.087 setup_rec_index_2d 190 8.2 5.066 5.066 5.066 5.066 dbcsr_sort_indices 643 10.1 4.786 4.816 4.786 4.816 dbcsr_add_d 130 6.0 0.001 0.001 4.576 4.649 dbcsr_add_anytype 130 7.0 1.929 1.938 4.576 4.649 dbcsr_dot 66 6.3 4.068 4.079 4.427 4.520 dbcsr_mm_accdrv_process 8119 10.0 0.452 0.523 4.392 4.433 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 4.150 4.372 dbcsr_mm_csr_init 95 9.2 0.006 0.006 4.150 4.372 dbcsr_mm_sched_init 95 10.2 0.000 0.000 4.118 4.341 dbcsr_mm_accdrv_init 95 11.2 0.265 0.355 4.118 4.341 mp_waitall_1 2666 10.6 3.849 4.161 3.849 4.161 dbcsr_copy_into_existing 5 8.0 4.065 4.101 4.066 4.101 dbcsr_mm_accdrv_process_sort 8119 11.0 3.882 3.910 3.882 3.910 tree_to_linear_d 11 10.5 3.722 3.772 3.722 3.772 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=171.663, 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=86.016, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.749, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.151, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.335, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.145, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.267, 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 52.064 52.064 lib_test 1 2.0 0.000 0.000 52.056 52.058 dbcsr_run_tests 3 3.0 0.000 0.001 52.055 52.057 test_multiplies_multiproc 3 4.0 0.001 0.001 40.265 40.298 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.860 30.863 multiply_cannon 9 6.0 0.215 0.408 20.290 20.707 multiply_cannon_loop 9 7.0 0.003 0.003 18.660 18.807 multiply_cannon_multrec 18 8.0 9.888 10.048 17.395 17.522 dbcsr_make_random_matrix 9 4.0 8.025 8.041 11.610 11.645 dbcsr_finalize 27 5.7 0.001 0.001 8.032 8.085 dbcsr_merge_all 18 6.5 3.967 4.003 7.894 7.953 dbcsr_mm_accdrv_process 8199 9.0 1.247 1.247 7.290 7.318 dbcsr_redistribute 9 5.0 3.874 3.880 6.518 6.529 make_m2s 18 6.0 0.001 0.001 5.403 5.408 make_images 18 7.0 0.393 0.397 5.363 5.369 dbcsr_mm_accdrv_process_sort 8199 10.0 4.977 4.984 4.977 4.984 make_images_data 18 8.0 0.001 0.001 3.138 3.142 hybrid_alltoall_any 18 9.0 2.588 2.589 3.093 3.098 mp_alltoall_d11v 27 6.0 2.311 2.317 2.311 2.317 tree_to_linear_d 9 7.0 2.050 2.073 2.050 2.073 dbcsr_data_copy_aa2 18 7.5 1.731 1.734 1.731 1.734 dbcsr_data_release 507 7.7 1.678 1.683 1.678 1.683 dbcsr_data_new 354 7.4 1.052 1.180 1.052 1.180 dbcsr_checksum 6 5.0 1.116 1.125 1.133 1.133 jit_kernel_multiply 5 10.0 1.066 1.087 1.066 1.087 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.064, 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=21.333, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.888, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.025, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.977, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.967, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.874, 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 0.065 0.065 224.060 224.060 qs_mol_dyn_low 1 2.0 0.005 0.005 222.391 222.428 qs_forces 6 3.8 0.001 0.001 140.910 140.910 qs_energies 6 4.8 0.001 0.001 133.216 133.216 scf_env_do_scf 6 5.8 0.001 0.001 125.215 125.215 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 116.044 116.044 velocity_verlet 5 3.0 0.004 0.004 105.278 105.331 rebuild_ks_matrix 119 8.1 0.001 0.001 98.123 98.124 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 98.123 98.124 qs_ks_update_qs_env 119 7.3 0.002 0.002 92.824 92.826 fft_wrap_pw1pw2 2059 12.4 0.046 0.048 73.951 73.974 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 70.930 71.022 qs_vxc_create 119 10.1 0.004 0.004 59.088 59.092 xc_vxc_pw_create 119 11.1 1.629 1.639 59.085 59.089 qmmm_el_coupling 6 3.8 0.000 0.000 43.228 43.235 qmmm_elec_with_gaussian 6 4.8 0.025 0.025 43.221 43.228 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.511 41.715 xc_pw_derive 714 13.1 0.011 0.011 41.287 41.311 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.446 11.499 39.681 39.690 qmmm_elec_gaussian_low_G 6 6.8 36.592 36.768 36.592 36.768 qmmm_forces 6 3.8 0.002 0.002 35.254 35.254 qmmm_forces_with_gaussian 6 4.8 0.024 0.025 34.488 34.832 pw_gpu_r3dc1d_3d_ps 964 14.0 10.271 10.295 34.210 34.244 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.054 33.401 xc_rho_set_and_dset_create 119 12.1 2.599 2.610 29.465 29.514 qmmm_forces_gaussian_low_G 6 6.8 27.758 28.095 27.758 28.095 xc_pw_divergence 119 12.1 0.007 0.007 27.577 27.604 qs_rho_update_rho_low 119 7.3 0.001 0.001 25.608 25.841 calculate_rho_elec 119 8.3 1.161 1.162 25.607 25.840 sum_up_and_integrate 119 10.1 0.003 0.003 21.861 21.939 integrate_v_rspace 119 11.1 0.024 0.024 21.668 21.747 mp_alltoall_z22v 2059 16.4 19.259 19.490 19.259 19.490 density_rs2pw 119 9.3 0.009 0.009 18.249 18.505 x_to_yz 1095 15.8 2.318 2.327 12.782 12.918 dbcsr_multiply_generic 2598 12.3 0.106 0.106 11.677 11.936 potential_pw2rs 119 12.1 0.038 0.038 11.101 11.102 yz_to_x 964 15.0 1.842 1.853 10.637 10.713 grid_integrate_task_list 119 12.1 10.543 10.624 10.543 10.624 multiply_cannon 2598 13.3 0.238 0.240 9.916 10.182 qs_ks_ddapc 119 10.1 0.003 0.003 9.772 9.789 multiply_cannon_loop 2598 14.3 0.264 0.268 9.396 9.659 init_scf_loop 6 6.8 0.000 0.000 9.168 9.168 pw_gpu_sf 1095 15.8 8.756 8.884 8.756 8.884 pw_gpu_fg 964 15.0 8.184 8.310 8.184 8.310 qs_scf_new_mos 113 7.2 0.001 0.001 7.288 7.290 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.287 7.289 multiply_cannon_multrec 5196 15.3 3.305 3.347 6.950 7.002 ot_scf_mini 113 9.2 0.002 0.002 6.990 6.992 pw_gpu_ffc 1095 15.8 6.679 6.731 6.679 6.731 grid_collocate_task_list 119 9.3 6.156 6.160 6.156 6.160 init_scf_run 6 5.8 0.000 0.000 5.642 5.643 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.642 5.642 xc_functional_eval 238 13.1 0.003 0.004 5.591 5.612 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.332 5.332 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.296 5.306 qmmm_forces_with_gaussian_LG 6 7.8 5.296 5.306 5.296 5.306 pw_gpu_cff 964 15.0 5.048 5.057 5.048 5.057 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.919 4.948 qmmm_elec_with_gaussian_LG 6 7.8 4.919 4.948 4.919 4.948 ot_mini 113 10.2 0.001 0.001 4.887 4.888 pw_poisson_solve 125 9.9 0.004 0.004 4.867 4.868 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=224.06, 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=118.462, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.592, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.758, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.259, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.446, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.543, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 00b86ae72543 ---> 9df7e54fb71b Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in b7bcb795064f ---> Removed intermediate container b7bcb795064f ---> 06a562ff1fd8 Step 46/46 : ENTRYPOINT [] ---> Running in 4662232b4f08 ---> Removed intermediate container 4662232b4f08 ---> 9ef9cc5dc798 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9ef9cc5dc798 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: 2026-06-26 07:56:54+00:00