StartDate: 2026-07-13 06:12:38+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d4bfb39614d98f1f41e5db15e962acd2716449e5 CommitTime: 2026-07-12 17:35:05 +0200 CommitAuthor: SY Wang CommitSubject: Toolchain: Download ELPA and PLUMED from cp2k.org (#5583) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d4bfb39614d98f1f41e5db15e962acd2716449e5 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 2cd52cbb1ebe: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 15a17189b2df: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 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: Verifying Checksum 7f7602a82106: 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 ---> 78f639e695eb Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9af7ee0091f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9f81cd9ff682 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 50d2d0f800de Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 1c379957b923 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 9383760124ca Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 031c42c7597d ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.002.tar.gz -O elpa-2026.02.002.tar.gz elpa-2026.02.002.tar.gz: OK Checksum of elpa-2026.02.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia Step elpa took 309.00 seconds. ---> Removed intermediate container 031c42c7597d ---> 8592263c1f74 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> cbdf197891b9 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 97de244a2a75 ==================== 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 74.00 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 97de244a2a75 ---> f3c61c9b99cc Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> d99e2773ccac Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 53a7e2aa2d6d ==================== 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 130.00 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 7.00 seconds. ---> Removed intermediate container 53a7e2aa2d6d ---> 729fc7b04512 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 7e1893ee828d Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 813dd288b190 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 8.00 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 23.00 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 438.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 813dd288b190 ---> 9c5caf0a828b Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 436ee42c56f2 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 388eedda449b ==================== 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 388eedda449b ---> d98e1710007e Step 33/46 : WORKDIR /opt/cp2k ---> Running in 92683311ad9d ---> Removed intermediate container 92683311ad9d ---> 258f7dbae4a1 Step 34/46 : COPY ./src ./src ---> 2624cc96b4ea Step 35/46 : COPY ./data ./data ---> 0b2fcc68688b Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 16f161c5650c Step 37/46 : COPY ./cmake ./cmake ---> bb57755e15e1 Step 38/46 : COPY ./CMakeLists.txt . ---> e8f972aac085 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 3ebd66c63845 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 31b229ff75f6 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.3s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 31b229ff75f6 ---> c9cadda462e9 Step 41/46 : COPY ./benchmarks ./benchmarks ---> bafc3a1e3536 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 525f95791e30 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 10ff005f7be0 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 56998758bb0d ============== 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 0.029 101.797 101.797 qs_mol_dyn_low 1 2.0 0.005 0.005 101.376 101.379 qs_forces 11 3.9 0.002 0.002 101.326 101.326 qs_energies 11 4.9 0.001 0.001 90.144 90.146 scf_env_do_scf 11 5.9 0.001 0.001 74.788 74.788 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.910 63.910 velocity_verlet 10 3.0 0.002 0.002 62.547 62.565 rebuild_ks_matrix 119 8.3 0.001 0.001 27.598 27.600 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.597 27.599 dbcsr_multiply_generic 2286 12.5 0.152 0.153 25.788 25.870 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.598 25.599 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.287 22.294 calculate_rho_elec 119 8.7 0.896 0.899 22.287 22.294 qs_scf_new_mos 108 7.5 0.001 0.001 21.082 21.098 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.081 21.097 ot_scf_mini 108 9.5 0.003 0.003 19.099 19.100 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 16.933 16.979 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.585 14.616 sum_up_and_integrate 119 10.3 0.003 0.003 14.556 14.615 integrate_v_rspace 119 11.3 0.354 0.356 14.457 14.516 multiply_cannon 2286 13.5 0.348 0.354 12.928 12.953 multiply_cannon_loop 2286 14.5 0.271 0.272 11.809 11.836 make_m2s 4572 13.5 0.046 0.046 11.179 11.185 density_rs2pw 119 9.7 0.008 0.008 11.037 11.139 ot_mini 108 10.5 0.001 0.001 11.134 11.136 make_images 4572 14.5 1.186 1.189 10.996 11.001 init_scf_loop 11 6.9 0.000 0.000 10.796 10.796 grid_collocate_task_list 119 9.7 10.320 10.395 10.320 10.395 pw_gpu_r3dc1d_3d_ps 606 13.1 2.399 2.400 8.679 8.681 pw_gpu_c1dr3d_3d_ps 595 14.2 2.274 2.287 8.225 8.272 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.953 8.059 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.762 7.762 grid_integrate_task_list 119 12.3 7.542 7.603 7.542 7.603 prepare_preconditioner 11 7.9 0.000 0.000 7.404 7.406 make_preconditioner 11 8.9 0.000 0.000 7.404 7.406 init_scf_run 11 5.9 0.000 0.000 6.930 6.930 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.929 6.929 qs_ot_get_derivative 108 11.5 0.002 0.002 6.762 6.762 hybrid_alltoall_any 4725 16.4 4.866 4.876 6.628 6.641 potential_pw2rs 119 12.3 0.037 0.038 6.560 6.561 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.267 6.529 make_images_data 4572 15.5 0.058 0.059 6.504 6.515 multiply_cannon_multrec 4572 15.5 2.064 2.076 6.370 6.390 ot_diis_step 108 11.5 0.006 0.006 4.349 4.349 mp_alltoall_z22v 1201 15.6 4.296 4.311 4.296 4.311 build_core_ppl_forces 11 5.9 4.042 4.124 4.042 4.124 wfi_extrapolate 11 7.9 0.001 0.001 4.042 4.042 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.938 4.004 dbcsr_mm_accdrv_process 9594 16.2 0.497 0.667 3.917 3.934 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.785 3.786 apply_single 119 13.6 0.001 0.001 3.784 3.785 mp_waitall_1 64495 16.9 3.634 3.671 3.634 3.671 dbcsr_complete_redistribute 329 12.2 1.249 1.270 3.311 3.581 calculate_dm_sparse 119 9.5 0.001 0.001 3.424 3.440 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.407 3.418 qs_ot_get_p 119 10.4 0.001 0.001 3.377 3.377 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.120 3.120 multiply_cannon_sync_h2d 4572 15.5 3.062 3.099 3.062 3.099 jit_kernel_multiply 13 15.8 2.800 2.951 2.800 2.951 transfer_rs2pw 487 10.6 0.008 0.009 2.719 2.875 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.751 2.751 pw_poisson_solve 119 10.3 0.003 0.003 2.688 2.693 yz_to_x 606 14.1 0.463 0.467 2.650 2.651 x_to_yz 595 15.2 0.498 0.503 2.607 2.612 qs_create_task_list 11 7.9 0.000 0.000 2.521 2.599 generate_qs_task_list 11 8.9 1.181 1.196 2.521 2.599 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.571 2.575 transfer_rs2pw_140 130 11.5 1.633 1.654 2.269 2.438 calculate_first_density_matrix 1 7.0 0.000 0.000 2.416 2.417 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.325 2.326 cp_fm_cholesky_invert 11 10.9 2.314 2.314 2.314 2.314 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.224 2.226 pw_gpu_fg 606 14.1 2.212 2.226 2.212 2.226 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.179 2.181 build_core_ppl 11 7.9 2.049 2.098 2.049 2.098 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.086 2.091 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.797, 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=70.731, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.32, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.542, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.866, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.296, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.042, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.030 95.437 95.437 qs_mol_dyn_low 1 2.0 0.005 0.005 94.978 94.981 qs_forces 11 3.9 0.002 0.002 94.928 94.928 qs_energies 11 4.9 0.001 0.001 83.711 83.711 scf_env_do_scf 11 5.9 0.001 0.001 67.341 67.341 velocity_verlet 10 3.0 0.002 0.002 60.588 60.605 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.834 55.835 rebuild_ks_matrix 107 8.3 0.001 0.001 25.522 25.523 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.018 25.521 25.522 dbcsr_multiply_generic 1966 12.4 0.135 0.137 24.514 24.529 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.339 23.339 qs_scf_new_mos 96 7.5 0.001 0.001 19.460 19.465 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.459 19.465 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.949 17.969 calculate_rho_elec 107 8.7 0.806 0.815 17.948 17.969 ot_scf_mini 96 9.5 0.003 0.003 17.684 17.685 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.529 15.554 sum_up_and_integrate 107 10.3 0.002 0.002 13.552 13.576 integrate_v_rspace 107 11.3 0.325 0.328 13.465 13.489 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.355 13.414 multiply_cannon 1966 13.4 0.302 0.302 12.100 12.342 init_scf_loop 11 6.9 0.000 0.000 11.422 11.423 make_m2s 3932 13.4 0.041 0.042 10.905 11.151 make_images 3932 14.4 1.153 1.249 10.742 10.985 multiply_cannon_loop 1966 14.4 0.236 0.238 10.925 10.938 ot_mini 96 10.5 0.001 0.001 10.322 10.324 density_rs2pw 107 9.7 0.007 0.008 10.153 10.282 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.818 8.818 pw_gpu_r3dc1d_3d_ps 546 13.1 2.230 2.303 8.017 8.029 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.915 8.009 prepare_preconditioner 11 7.9 0.000 0.000 7.936 7.956 make_preconditioner 11 8.9 0.000 0.000 7.936 7.956 pw_gpu_c1dr3d_3d_ps 535 14.2 2.060 2.092 7.485 7.499 grid_integrate_task_list 107 12.3 7.172 7.198 7.172 7.198 grid_collocate_task_list 107 9.7 6.952 7.037 6.952 7.037 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.720 6.989 init_scf_run 11 5.9 0.000 0.000 6.886 6.887 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.886 6.886 hybrid_alltoall_any 4079 16.3 4.596 4.825 6.658 6.720 make_images_data 3932 15.4 0.051 0.052 6.432 6.463 qs_ot_get_derivative 96 11.5 0.001 0.002 6.189 6.190 multiply_cannon_multrec 3932 15.4 1.799 1.863 6.024 6.058 potential_pw2rs 107 12.3 0.034 0.034 5.968 5.969 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.385 4.574 mp_alltoall_z22v 1081 15.6 4.062 4.215 4.062 4.215 ot_diis_step 96 11.5 0.005 0.005 4.113 4.113 build_core_ppl_forces 11 5.9 4.021 4.096 4.021 4.096 wfi_extrapolate 11 7.9 0.001 0.001 4.000 4.000 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.965 3.998 mp_waitall_1 55487 16.8 3.671 3.991 3.671 3.991 dbcsr_mm_accdrv_process 8450 16.1 0.605 0.605 3.877 3.907 dbcsr_complete_redistribute 317 12.2 1.293 1.324 3.588 3.867 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.727 3.732 apply_single 107 13.6 0.001 0.001 3.726 3.732 qs_create_task_list 11 7.9 0.000 0.000 3.516 3.672 generate_qs_task_list 11 8.9 1.460 1.461 3.516 3.672 calculate_dm_sparse 107 9.5 0.001 0.001 3.210 3.214 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.202 3.202 qs_ot_get_p 107 10.4 0.001 0.001 2.979 2.980 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.903 2.955 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.913 2.914 multiply_cannon_sync_h2d 3932 15.4 2.746 2.816 2.746 2.816 jit_kernel_multiply 12 15.8 2.710 2.731 2.710 2.731 transfer_rs2pw 439 10.6 0.007 0.007 2.489 2.627 yz_to_x 546 14.1 0.419 0.426 2.522 2.620 x_to_yz 535 15.2 0.447 0.452 2.406 2.448 calculate_first_density_matrix 1 7.0 0.000 0.000 2.441 2.442 pw_poisson_solve 107 10.3 0.003 0.003 2.435 2.440 cp_fm_cholesky_invert 11 10.9 2.394 2.395 2.394 2.395 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.375 2.378 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.313 2.362 transfer_rs2pw_140 118 11.5 1.496 1.531 2.078 2.234 build_core_ppl 11 7.9 2.067 2.094 2.067 2.094 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.796 2.064 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.046 2.048 pw_gpu_fg 546 14.1 1.974 1.996 1.974 1.996 qs_ot_p2m_diag 44 11.0 0.079 0.081 1.939 1.941 build_kinetic_matrix_low 22 6.9 1.809 1.825 1.908 1.923 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.437, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.634, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.172, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.952, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.596, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.062, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.021, 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 0.042 244.852 244.852 qs_mol_dyn_low 1 2.0 0.005 0.005 244.101 244.103 qs_forces 11 3.9 0.002 0.002 244.050 244.050 qs_energies 11 4.9 0.001 0.001 212.014 212.014 velocity_verlet 10 3.0 0.002 0.002 192.384 192.402 scf_env_do_scf 11 5.9 0.001 0.002 190.793 190.794 scf_env_do_scf_inner_loop 106 6.8 0.006 0.010 166.322 166.322 rebuild_ks_matrix 117 8.5 0.001 0.001 126.051 126.059 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 126.050 126.059 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.136 112.141 fft_wrap_pw1pw2 2000 12.9 0.046 0.046 70.476 70.499 qs_vxc_create 117 10.5 0.004 0.004 66.821 66.830 xc_vxc_pw_create 117 11.5 1.501 1.504 66.817 66.826 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.768 66.798 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.882 61.890 calculate_rho_elec 117 8.9 1.257 1.259 61.881 61.889 sum_up_and_integrate 117 10.5 0.003 0.003 44.742 44.751 integrate_v_rspace 117 11.5 0.216 0.217 44.554 44.563 grid_collocate_task_list 117 9.9 41.904 42.037 41.904 42.037 xc_pw_derive 702 13.5 0.010 0.010 39.081 39.102 xc_rho_set_and_dset_create 117 12.5 0.947 0.948 38.901 38.912 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.735 10.788 37.666 37.676 grid_integrate_task_list 117 12.5 33.138 33.148 33.138 33.148 pw_gpu_r3dc1d_3d_ps 947 14.5 9.732 9.766 32.753 32.765 xc_pw_divergence 117 12.5 0.006 0.006 26.020 26.027 init_scf_loop 14 6.8 0.001 0.001 24.406 24.407 mp_alltoall_z22v 2000 16.9 19.007 19.032 19.007 19.032 density_rs2pw 117 9.9 0.009 0.009 18.686 18.831 dbcsr_multiply_generic 2035 12.5 0.146 0.146 18.202 18.232 xc_functional_eval 117 13.5 0.002 0.002 17.685 17.688 pbe_lda_eval 117 14.5 17.683 17.687 17.683 17.687 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.262 17.315 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.690 14.691 qs_scf_new_mos 106 7.8 0.001 0.001 13.497 13.504 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.496 13.503 x_to_yz 1053 16.2 2.479 2.483 12.491 12.540 ot_scf_mini 106 9.8 0.003 0.003 12.077 12.081 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.705 11.705 potential_pw2rs 117 12.5 0.060 0.060 11.199 11.199 yz_to_x 947 15.5 1.812 1.815 10.807 10.823 multiply_cannon 2035 13.5 0.309 0.316 9.095 9.140 init_scf_run 11 5.9 0.000 0.000 9.025 9.025 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.024 9.024 build_core_ppl_forces 11 5.9 8.891 9.006 8.891 9.006 prepare_preconditioner 14 7.8 0.000 0.000 8.629 8.631 make_preconditioner 14 8.8 0.000 0.000 8.629 8.631 pw_gpu_sf 1053 16.2 8.356 8.364 8.356 8.364 multiply_cannon_loop 2035 14.5 0.244 0.245 8.067 8.105 make_m2s 4070 13.5 0.045 0.045 7.605 7.612 pw_gpu_fg 947 15.5 7.588 7.593 7.588 7.593 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.544 7.557 make_images 4070 14.5 1.020 1.020 7.420 7.426 ot_mini 106 10.8 0.001 0.001 7.334 7.340 wfi_extrapolate 11 7.9 0.002 0.002 7.034 7.034 pw_gpu_ffc 1053 16.2 6.066 6.069 6.066 6.069 build_kinetic_matrix_low 22 6.9 5.306 5.336 5.397 5.427 build_overlap_matrix_low 22 6.9 5.232 5.286 5.312 5.365 pw_poisson_solve 117 10.5 0.003 0.003 4.735 4.743 pw_gpu_cff 947 15.5 4.564 4.597 4.564 4.597 transfer_rs2pw 479 10.8 0.009 0.010 4.417 4.547 qs_ot_get_derivative 106 11.8 0.002 0.002 4.534 4.540 make_full_single_inverse 14 9.8 0.002 0.002 4.247 4.248 multiply_cannon_multrec 4070 15.5 1.721 1.733 4.230 4.240 pw_derive 1053 13.8 4.040 4.052 4.040 4.052 make_images_data 4070 15.5 0.054 0.054 3.981 3.985 hybrid_alltoall_any 4213 16.4 2.774 2.782 3.975 3.977 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.803 3.840 transfer_rs2pw_200 128 11.7 2.673 2.712 3.685 3.818 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.607 3.760 build_core_ppl 11 7.9 3.512 3.520 3.512 3.520 mp_waitall_1 57459 16.9 3.470 3.512 3.470 3.512 transfer_pw2rs 479 13.4 0.006 0.006 3.204 3.204 ot_diis_step 106 11.8 0.005 0.005 2.780 2.780 fft_wrap_pw1pw2_70 234 13.2 0.001 0.001 2.718 2.734 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.685 2.686 pw_copy 1755 13.0 2.676 2.685 2.676 2.685 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.648 2.650 transfer_pw2rs_200 128 14.1 1.651 1.653 2.581 2.583 qs_create_task_list 11 7.9 0.000 0.000 2.471 2.496 generate_qs_task_list 11 8.9 1.379 1.387 2.470 2.496 gev_build_subspace 23 11.5 0.010 0.010 2.472 2.472 dbcsr_complete_redistribute 323 11.8 0.932 0.967 2.249 2.425 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.380 2.392 apply_single 120 13.8 0.001 0.001 2.380 2.391 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.291 2.303 2.298 2.309 dbcsr_mm_accdrv_process 9388 16.2 0.464 0.608 2.241 2.245 pw_poisson_set 118 11.5 0.005 0.005 2.118 2.126 calculate_dm_sparse 117 9.7 0.001 0.001 2.122 2.125 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.015 2.019 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.954 1.956 pw_integral_ab_c1d_c1d_gs 117 11.5 1.840 1.842 1.866 1.869 multiply_cannon_sync_h2d 4070 15.5 1.763 1.868 1.763 1.868 qs_ot_get_p 120 10.5 0.001 0.001 1.682 1.690 pw_axpy 1170 12.0 1.584 1.586 1.584 1.586 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.528 1.561 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.497 1.500 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.343 1.495 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.460 1.464 jit_kernel_multiply 13 15.1 1.256 1.400 1.256 1.400 dbcsr_merge_single_wm 4070 16.5 0.136 0.138 1.382 1.385 cp_fm_cholesky_invert 14 10.8 1.373 1.373 1.373 1.373 mp_sendrecv_dv 479 12.8 1.235 1.327 1.235 1.327 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.255 1.311 calculate_rho_core 11 7.9 0.169 0.170 1.281 1.293 dbcsr_dot 1125 12.2 1.168 1.170 1.234 1.249 calculate_first_density_matrix 1 7.0 0.000 0.000 1.170 1.170 transfer_dbcsr_to_fm 14 10.8 0.001 0.002 1.033 1.064 dbcsr_sort_data 4070 17.5 0.970 0.970 0.970 0.970 dbcsr_finalize 4628 13.9 0.061 0.062 0.930 0.957 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.940 0.941 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.775 0.927 dbcsr_merge_all 4098 15.1 0.179 0.181 0.819 0.845 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.821 0.823 build_core_ppnl_forces 11 5.9 0.800 0.818 0.800 0.818 dbcsr_copy 7812 13.3 0.200 0.200 0.798 0.798 mp_alltoall_d11v 1899 13.8 0.782 0.798 0.782 0.798 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.785 0.786 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.773 0.775 calculate_ptrace_kp 234 9.5 0.001 0.001 0.772 0.774 grid_create_task_list 11 9.9 0.760 0.769 0.760 0.769 cp_fm_cholesky_decompose 28 10.5 0.715 0.746 0.715 0.746 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.686 0.691 cp_fm_uplo_to_full 47 13.4 0.518 0.676 0.518 0.676 qs_init_subsys 1 2.0 0.001 0.001 0.669 0.669 make_images_pack 4070 15.5 0.647 0.650 0.661 0.665 qs_env_setup 1 3.0 0.000 0.000 0.661 0.662 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.661 0.661 pw_env_rebuild 1 5.0 0.000 0.000 0.660 0.661 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.660 0.660 pw_grid_setup 4 6.0 0.000 0.000 0.635 0.635 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.625 0.625 cp_fm_diag_elpa_base 19 14.0 0.615 0.617 0.624 0.625 pw_grid_setup_internal 4 7.0 0.007 0.008 0.624 0.624 transfer_rs2pw_70 117 11.9 0.394 0.394 0.567 0.570 make_basis_sm 14 9.3 0.001 0.001 0.556 0.556 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.548 0.549 dbcsr_copy_into_existing 22 7.9 0.541 0.542 0.542 0.542 pw_zero 585 13.0 0.533 0.536 0.533 0.536 acc_transpose_blocks 4070 15.5 0.024 0.024 0.524 0.526 dbcsr_mm_accdrv_process_sort 9388 17.2 0.520 0.524 0.520 0.524 pw_grid_sort 4 8.0 0.370 0.371 0.501 0.502 transfer_pw2rs_70 117 14.5 0.316 0.319 0.483 0.485 dbcsr_sort_indices 10929 16.5 0.437 0.437 0.437 0.437 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 0.406 0.406 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.406 0.406 ot_scf_init 14 7.8 0.002 0.002 0.394 0.394 reorthogonalize_vectors 10 9.0 0.000 0.000 0.393 0.394 dbcsr_data_copy_aa2 2343 15.5 0.389 0.393 0.389 0.393 mp_sum_d 3821 11.6 0.310 0.378 0.310 0.378 integrate_v_core_rspace 11 7.9 0.069 0.069 0.356 0.357 mp_alltoall_i22 633 13.6 0.206 0.348 0.206 0.348 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.224 0.224 0.346 0.348 dbcsr_desymmetrize_deep 143 11.8 0.093 0.094 0.343 0.347 mp_sum_l 6134 13.5 0.322 0.333 0.322 0.333 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.330 dbcsr_add_d 1795 13.1 0.003 0.003 0.324 0.326 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.321 0.322 distribute_tasks 11 9.9 0.316 0.318 0.316 0.318 setup_rec_index_2d 4070 14.5 0.302 0.307 0.302 0.307 pw_scale 468 12.0 0.295 0.296 0.295 0.296 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.269 0.272 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.264 0.267 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.258 0.262 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.243 0.254 0.255 pw_multiply_with 117 11.5 0.252 0.253 0.252 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.852, 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=122.385, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.904, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.138, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.007, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.683, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.735, 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 0.202 0.204 931.603 931.603 qs_mol_dyn_low 1 2.0 0.004 0.004 929.238 929.241 qs_forces 11 3.9 0.002 0.002 929.187 929.187 qs_energies 11 4.9 0.001 0.001 834.552 834.552 scf_env_do_scf 11 5.9 0.001 0.002 794.970 794.971 velocity_verlet 10 3.0 0.002 0.002 741.992 742.010 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 715.759 715.759 rebuild_ks_matrix 117 8.5 0.001 0.001 642.942 642.949 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.022 642.941 642.948 qs_ks_update_qs_env 119 7.8 0.001 0.002 563.367 563.376 fft_wrap_pw1pw2 3053 12.6 0.072 0.072 440.767 441.113 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 422.793 423.141 qs_vxc_create 117 10.5 0.004 0.004 399.226 399.236 xc_vxc_pw_create 117 11.5 4.832 4.838 399.222 399.232 xc_rho_set_and_dset_create 117 12.5 6.160 6.165 269.200 269.500 qs_rho_update_rho_low 117 7.9 0.001 0.002 230.715 230.715 calculate_rho_elec 234 8.9 6.996 6.999 230.714 230.714 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.162 124.182 221.238 221.289 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.717 125.779 219.439 219.734 sum_up_and_integrate 117 10.5 0.005 0.005 189.030 189.527 xc_pw_derive 702 13.5 0.011 0.012 188.585 188.744 integrate_v_rspace 234 11.5 0.442 0.447 188.157 188.650 density_rs2pw 234 9.9 0.021 0.021 169.246 169.592 xc_functional_eval 234 13.5 0.003 0.003 164.572 164.881 libxc_lda_eval 234 14.5 164.562 164.872 164.569 164.878 xc_pw_divergence 117 12.5 0.007 0.007 123.736 123.892 potential_pw2rs 234 12.5 0.294 0.298 99.213 99.363 grid_integrate_task_list 234 12.5 88.500 89.138 88.500 89.138 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 80.359 80.360 init_scf_loop 13 6.8 0.001 0.001 79.143 79.143 mp_alltoall_z22v 3053 16.6 75.391 75.897 75.391 75.897 grid_collocate_task_list 234 9.9 54.294 54.646 54.294 54.646 yz_to_x 1532 15.1 7.752 7.786 46.063 46.469 x_to_yz 1521 16.1 9.139 9.139 46.219 46.287 transfer_rs2pw 947 10.9 0.020 0.021 37.008 37.421 transfer_rs2pw_400 245 11.8 26.702 26.746 32.296 32.688 pw_gpu_sf 1521 16.1 30.949 30.957 30.949 30.957 pw_gpu_fg 1532 15.1 30.227 30.252 30.227 30.252 transfer_pw2rs 947 13.5 0.016 0.016 30.150 30.150 transfer_pw2rs_400 245 14.3 21.650 21.727 26.796 26.801 init_scf_run 11 5.9 0.000 0.000 25.198 25.199 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.198 25.198 wfi_extrapolate 11 7.9 0.002 0.002 21.466 21.466 pw_gpu_ffc 1521 16.1 19.880 19.890 19.880 19.890 dbcsr_multiply_generic 2100 12.6 0.152 0.154 19.093 19.591 pw_poisson_solve 117 10.5 0.004 0.004 17.697 17.701 pw_gpu_cff 1532 15.1 17.276 17.299 17.276 17.299 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.105 14.263 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.130 14.175 qs_scf_new_mos 106 7.8 0.001 0.001 13.913 13.919 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.912 13.918 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.865 13.865 ot_scf_mini 106 9.8 0.003 0.003 12.476 12.481 pw_derive 1053 13.8 12.109 12.130 12.109 12.130 multiply_cannon 2100 13.6 0.319 0.323 9.332 9.352 pw_copy 2223 13.1 9.125 9.132 9.125 9.132 mp_waitall_1 59747 17.0 8.687 8.745 8.687 8.745 pw_integral_ab_c1d_c1d_gs 117 11.5 8.502 8.579 8.686 8.689 prepare_preconditioner 13 7.8 0.000 0.000 8.478 8.482 make_preconditioner 13 8.8 0.000 0.000 8.478 8.482 multiply_cannon_loop 2100 14.6 0.254 0.256 8.252 8.280 make_m2s 4200 13.6 0.045 0.046 7.696 7.702 ot_mini 106 10.8 0.001 0.001 7.571 7.577 make_images 4200 14.6 1.043 1.050 7.508 7.515 mp_sendrecv_dv 947 12.9 6.840 7.276 6.840 7.276 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.213 7.224 build_core_ppl_forces 11 5.9 6.600 6.731 6.600 6.731 pw_poisson_set 118 11.5 0.006 0.006 6.697 6.701 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.260 6.322 pw_axpy 1638 11.7 5.946 5.978 5.946 5.978 calculate_rho_core 11 7.9 0.457 0.458 5.127 5.187 build_kinetic_matrix_low 22 6.9 4.710 4.766 4.796 4.851 build_overlap_matrix_low 22 6.9 4.654 4.676 4.732 4.754 qs_ot_get_derivative 106 11.8 0.002 0.002 4.695 4.702 multiply_cannon_multrec 4200 15.6 1.781 1.799 4.348 4.354 make_full_single_inverse 13 9.8 0.002 0.002 4.117 4.118 hybrid_alltoall_any 4338 16.5 2.782 2.794 4.014 4.029 transfer_rs2pw_140 234 11.9 2.984 3.008 3.978 4.021 make_images_data 4200 15.6 0.056 0.056 3.999 4.014 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.578 3.719 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.889 2.959 ot_diis_step 106 11.8 0.005 0.005 2.855 2.855 build_core_ppl 11 7.9 2.681 2.725 2.681 2.725 transfer_pw2rs_140 234 14.5 1.740 1.742 2.705 2.709 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.622 2.622 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.589 2.590 dbcsr_complete_redistribute 312 11.8 1.013 1.016 2.325 2.478 gev_build_subspace 22 11.5 0.010 0.010 2.420 2.420 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.405 2.411 apply_single 119 13.8 0.001 0.001 2.405 2.410 dbcsr_mm_accdrv_process 9484 16.3 0.679 0.743 2.298 2.313 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.229 2.247 2.234 2.253 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.173 2.178 pw_zero 702 12.6 2.161 2.165 2.161 2.165 calculate_dm_sparse 117 9.7 0.001 0.001 2.157 2.158 qs_init_subsys 1 2.0 0.001 0.001 2.073 2.073 qs_env_setup 1 3.0 0.000 0.000 2.065 2.066 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.065 2.066 pw_env_rebuild 1 5.0 0.000 0.000 2.065 2.065 pw_grid_setup 4 6.0 0.000 0.000 1.999 2.000 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.970 1.972 pw_grid_setup_internal 4 7.0 0.021 0.021 1.965 1.965 qs_create_task_list 11 7.9 0.000 0.000 1.843 1.912 generate_qs_task_list 11 8.9 0.931 0.938 1.843 1.911 qs_ot_get_p 119 10.6 0.001 0.001 1.782 1.785 multiply_cannon_sync_h2d 4200 15.6 1.769 1.782 1.769 1.782 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.708 1.727 mp_sum_d 3885 11.5 1.181 1.639 1.181 1.639 pw_grid_sort 4 8.0 1.199 1.204 1.615 1.620 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.519 1.520 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.357 1.499 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.468 1.468 dbcsr_merge_single_wm 4200 16.6 0.136 0.138 1.398 1.398 integrate_v_core_rspace 11 7.9 0.156 0.157 1.384 1.388 mp_sum_l 6329 13.5 0.872 1.386 0.872 1.386 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.287 1.300 cp_fm_cholesky_invert 13 10.8 1.292 1.292 1.292 1.292 dbcsr_dot 1134 12.2 1.190 1.196 1.266 1.266 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.205 1.217 calculate_first_density_matrix 1 7.0 0.000 0.000 1.209 1.209 jit_kernel_multiply 12 15.1 1.081 1.159 1.081 1.159 pw_scale 585 11.9 1.109 1.112 1.109 1.112 dbcsr_sort_data 4200 17.6 0.981 0.982 0.981 0.982 dbcsr_finalize 4788 14.0 0.065 0.066 0.965 0.977 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=931.603, 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=353.27099999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=164.562, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.717, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.162, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.5, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.391, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 111.457 111.457 qs_energies 1 2.0 0.000 0.000 111.130 111.132 mp2_main 1 3.0 0.000 0.000 104.425 104.427 mp2_gpw_main 1 4.0 0.000 0.000 102.609 102.611 rpa_ri_compute_en 1 5.0 0.000 0.000 94.019 94.021 rpa_num_int 1 6.0 0.001 0.001 94.009 94.011 dbt_total 2336 9.6 0.021 0.022 75.676 75.677 compute_mat_P_omega 1 7.0 0.002 0.002 71.156 71.163 compute_mat_P_omega_contract 10 8.0 5.526 5.568 70.797 70.814 dbt_contract 787 11.0 0.050 0.051 49.251 49.253 dbt_tas_total 1149 12.2 0.146 0.147 37.747 37.747 dbt_tas_multiply 807 12.1 0.003 0.003 37.022 37.022 dbt_tas_dbm 807 14.1 0.006 0.006 28.465 28.465 dbt_copy 1107 10.7 0.070 0.070 27.242 27.353 dbm_multiply 807 16.1 26.939 27.141 26.939 27.141 compute_mat_P_omega_calc_M_occ 250 9.0 5.487 5.516 24.896 24.896 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.356 18.545 dbt_reshape 594 11.8 7.490 7.578 18.229 18.319 compute_QP_energies 1 7.0 0.000 0.000 16.377 16.378 compute_self_energy_cubic_gw 1 8.0 0.125 0.129 16.377 16.377 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.654 15.654 dbt_tas_reserve_blocks_index 3266 14.3 0.692 0.701 10.803 10.876 dbm_reserve_blocks 3634 15.3 10.428 10.507 10.428 10.507 dbt_crop 1042 12.0 7.107 7.211 9.411 9.552 mp_waitall_2 2656 15.9 8.932 8.973 8.932 8.973 dbt_reserve_blocks_index 2347 13.0 0.339 0.346 8.925 8.941 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.859 8.859 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 8.711 8.750 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.580 8.580 dbt_communicate_buffer 594 12.8 0.012 0.013 8.044 8.080 contract_cubic_gw 21 9.0 0.000 0.000 7.627 7.627 dbt_tas_mm_2 251 15.0 0.003 0.003 7.542 7.542 scf_env_do_scf 1 3.0 0.000 0.000 6.164 6.164 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.164 6.164 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.694 5.719 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.532 5.533 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.708 4.754 dbt_tas_copy 511 11.5 2.602 2.662 4.618 4.728 multiply_cannon 30 9.1 0.012 0.015 4.509 4.551 multiply_cannon_loop 30 10.1 0.005 0.005 4.452 4.495 get_2c_integrals 1 6.0 0.000 0.000 3.920 3.921 multiply_cannon_multrec 60 11.1 0.261 0.261 3.846 3.872 trace_sigma_gw 21 9.0 0.526 0.558 3.600 3.600 mp_sync 8688 11.6 3.075 3.357 3.075 3.357 dbcsr_mm_accdrv_process 328 12.3 0.419 0.817 3.294 3.325 jit_kernel_multiply 17 11.4 2.867 3.296 2.867 3.296 qs_scf_new_mos 17 5.0 0.000 0.000 3.129 3.164 compute_2c_integrals 1 7.0 0.000 0.000 3.098 3.098 dbt_split_copyback 70 10.6 1.214 1.340 2.829 2.932 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.242 0.248 2.433 2.593 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.507 2.517 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.509 2.510 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.489 2.498 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.477 2.479 rebuild_ks_matrix 17 6.0 0.000 0.000 2.470 2.472 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.446 2.448 dbm_copy 1614 15.1 2.410 2.411 2.410 2.411 fill_fm_L_from_L_loc_non_block 1 9.0 2.400 2.407 2.400 2.407 build_3c_integrals 5 6.0 1.553 1.582 2.217 2.377 dbt_change_pgrid 4 12.0 0.002 0.002 2.352 2.353 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=111.457, 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=50.56099999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.939, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.428, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.932, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.49, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.107, 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 0.028 0.031 222.741 222.742 qs_forces 1 2.0 0.000 0.000 222.279 222.279 rebuild_ks_matrix 7 6.6 0.000 0.000 218.198 218.199 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 218.198 218.199 hfx_ks_matrix 7 8.6 0.000 0.000 214.115 214.119 dbt_total 849 11.0 0.010 0.010 161.047 161.047 hfx_ri_update_ks 7 9.6 0.000 0.000 121.826 121.826 hfx_ri_update_ks_Pmat 7 10.6 23.567 23.641 121.820 121.820 qs_energies 1 3.0 0.000 0.000 116.922 116.922 scf_env_do_scf 1 4.0 0.000 0.000 114.985 114.985 qs_ks_update_qs_env 8 6.0 0.000 0.000 112.889 112.889 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 105.316 105.317 dbt_contract 207 12.4 0.057 0.057 92.492 92.492 hfx_ri_update_forces 1 7.0 1.127 1.128 92.287 92.291 dbt_tas_total 369 13.4 0.086 0.088 74.284 74.284 dbt_tas_multiply 216 13.5 0.001 0.001 71.173 71.173 dbt_copy 423 11.8 0.047 0.048 62.940 63.489 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 61.174 61.174 dbt_tas_dbm 216 15.5 0.002 0.002 55.677 55.677 init_scf_loop 2 5.0 0.000 0.000 53.809 53.809 hfx_ri_forces_Pmat_3c 1 8.0 3.997 4.025 53.602 53.707 dbm_multiply 216 17.5 51.992 52.039 51.992 52.039 dbt_reshape 175 13.2 21.942 22.102 48.712 48.812 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 35.487 35.487 precalc_derivatives 1 8.0 2.086 2.097 31.953 31.953 mp_waitall_2 1022 16.5 24.992 24.998 24.992 24.998 dbt_tas_mm_2 91 16.5 0.001 0.001 23.642 23.642 dbt_crop 372 13.7 16.335 16.476 20.898 21.107 dbt_communicate_buffer 175 14.2 0.005 0.005 20.700 20.721 dbt_tas_reserve_blocks_index 1323 15.4 1.806 1.827 19.171 19.534 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.491 18.491 dbm_reserve_blocks 1491 16.3 18.036 18.374 18.036 18.374 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 18.122 18.122 dbt_tas_mm_3T 77 17.1 0.001 0.001 17.034 17.484 build_3c_derivatives 3 9.0 2.921 3.108 17.019 17.025 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.678 16.678 dbt_reserve_blocks_index 889 14.5 0.699 0.708 15.929 15.940 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.630 15.651 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.203 12.269 mp_sync 2901 12.8 8.170 8.886 8.170 8.886 dbt_tas_copy 248 12.5 4.622 4.747 8.303 8.800 dbt_tas_replicate 168 15.1 2.584 2.602 5.652 5.665 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.088 2.090 5.611 5.613 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.466 5.466 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.715 4.717 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.567 4.620 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=222.741, 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=82.21200000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.992, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.992, 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=23.567, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.942, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.036, 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 0.011 106.599 106.599 qs_energies 1 2.0 0.000 0.000 106.399 106.399 mp2_main 1 3.0 0.000 0.000 99.165 99.165 mp2_gpw_main 1 4.0 0.001 0.001 98.743 98.743 mp2_ri_gpw_compute_in 1 5.0 0.579 0.589 53.111 53.144 mp2_ri_gpw_compute_en 1 5.0 0.108 0.108 45.566 45.598 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.016 44.614 44.637 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.996 13.031 42.753 42.753 dbcsr_multiply_generic 2666 8.0 0.173 0.175 23.742 23.747 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.790 22.796 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.770 0.775 17.061 17.093 local_gemm 1040 8.0 16.291 16.328 16.291 16.328 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 15.955 16.007 make_m2s 5332 9.0 0.058 0.059 13.530 13.593 make_images 5332 10.0 2.350 2.352 13.336 13.397 multiply_cannon 2666 9.0 0.423 0.427 9.497 9.566 hybrid_alltoall_any 6683 11.6 9.045 9.104 9.330 9.389 make_images_data 5332 11.0 0.076 0.078 9.241 9.297 multiply_cannon_loop 2666 10.0 0.209 0.212 8.199 8.208 get_2c_integrals 1 6.0 0.004 0.004 7.901 7.917 integrate_v_rspace 1338 8.0 1.069 1.069 7.804 7.809 fft_wrap_pw1pw2 26668 10.4 0.156 0.156 7.508 7.608 compute_2c_integrals 1 7.0 0.008 0.008 7.299 7.299 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.019 7.116 mp2_eri_2c_integrate_gpw 1 9.0 2.158 2.194 6.995 7.092 collocate_function 1328 8.0 5.209 5.215 7.044 7.088 scf_env_do_scf 1 3.0 0.000 0.000 6.297 6.299 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.297 6.299 mp2_ri_gpw_compute_en_comm 221 7.0 1.079 1.083 6.040 6.105 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.721 3.758 5.607 5.638 mp2_ri_gpw_compute_en_ener 1040 7.0 5.460 5.467 5.460 5.467 grid_integrate_task_list 1338 9.0 5.396 5.405 5.396 5.405 qs_scf_new_mos 10 5.0 0.000 0.000 4.583 4.587 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.251 4.349 multiply_cannon_multrec 2676 11.0 2.026 2.044 4.227 4.283 mp_sendrecv_dm3 442 8.0 3.880 3.925 3.880 3.925 pw_gpu_r3dc1d_3d 13282 12.2 3.566 3.639 3.566 3.639 eigensolver 11 5.8 0.002 0.002 3.229 3.231 potential_pw2rs 2666 10.0 0.108 0.109 2.699 2.749 pw_gpu_c1dr3d_3d 13280 12.7 2.660 2.680 2.660 2.680 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.542 2.542 cp_fm_diag_elpa_base 11 7.8 2.448 2.469 2.540 2.540 replicate_iaK_2intgroup 1 6.0 2.237 2.238 2.381 2.382 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.326 2.328 collocate_single_gaussian 1328 10.0 0.103 0.106 2.310 2.320 fill_local_i_aL 884 7.5 2.277 2.300 2.277 2.300 fft_wrap_pw1pw2_10 15957 11.5 0.023 0.024 2.281 2.285 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.196 2.241 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.599, 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=57.411, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.291, 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=12.996, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.045, 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=5.46, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.396, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.080 0.080 209.577 209.577 qs_energies 1 2.0 0.000 0.000 208.435 208.435 scf_env_do_scf 1 3.0 0.000 0.000 194.511 194.511 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 194.511 194.511 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.238 106.255 rebuild_ks_matrix 15 6.0 0.000 0.000 106.024 106.042 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.024 106.041 qs_vxc_create 15 8.0 0.107 0.113 62.693 62.696 qs_scf_new_mos 15 5.0 0.000 0.001 56.043 56.071 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 55.095 55.286 calculate_dispersion_nonloc 15 9.0 11.208 11.262 53.757 53.759 eigensolver 15 6.0 0.002 0.002 45.881 45.956 sum_up_and_integrate 15 8.0 0.000 0.000 41.765 41.789 integrate_v_rspace 15 9.0 0.049 0.049 41.738 41.762 grid_integrate_task_list 15 10.0 34.194 34.211 34.194 34.211 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.536 29.536 calculate_rho_elec 16 6.0 0.191 0.191 29.536 29.536 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.485 28.657 pw_gpu_c1dr3d_3d_ps 585 12.1 5.864 5.913 28.571 28.579 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.018 28.023 cp_fm_diag_elpa_base 15 8.0 26.120 26.706 28.012 28.013 pw_gpu_r3dc1d_3d_ps 501 11.9 5.683 5.935 26.491 26.673 grid_collocate_task_list 16 7.0 17.399 17.419 17.399 17.419 cp_fm_cholesky_restore 45 7.0 15.895 16.637 15.895 16.637 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.050 14.148 density_rs2pw 16 7.0 0.002 0.002 11.936 11.963 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.477 10.477 vdW_energy 15 10.0 9.834 9.862 9.834 9.862 mp_alltoall_z22v 1086 14.0 9.701 9.815 9.701 9.815 pw_gpu_ffc 585 13.1 9.386 9.416 9.386 9.416 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.101 9.179 xc_vxc_pw_create 15 9.0 0.190 0.190 8.828 8.832 pw_gpu_cff 501 12.9 8.696 8.711 8.696 8.711 potential_pw2rs 15 10.0 0.007 0.007 7.496 7.502 pw_gpu_sf 585 13.1 6.999 7.006 6.999 7.006 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.965 6.996 pw_gpu_fg 501 12.9 6.697 6.711 6.697 6.711 x_to_yz 585 13.1 1.070 1.074 6.288 6.352 dbcsr_complete_redistribute 46 8.3 1.790 1.833 5.977 6.043 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.658 5.660 yz_to_x 501 12.9 0.874 0.878 5.357 5.399 xc_pw_derive 90 11.0 0.001 0.001 5.177 5.186 build_core_ppnl 1 5.0 5.139 5.168 5.139 5.168 cp_fm_uplo_to_full 30 8.0 3.858 5.105 3.858 5.105 xc_rho_set_and_dset_create 15 10.0 0.137 0.137 5.088 5.089 gspace_mixing 14 5.0 0.136 0.136 4.311 4.311 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.577, 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=104.761, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.194, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.12, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.399, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.895, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.208, 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 2.246 2.282 166.458 166.458 qs_energies 1 2.0 0.000 0.000 164.094 164.096 ls_scf 1 3.0 0.000 0.000 156.868 156.870 ls_scf_main 1 4.0 0.000 0.001 144.885 144.886 density_matrix_trs4 5 5.0 0.004 0.004 115.424 115.434 dbcsr_multiply_generic 95 6.2 0.168 0.168 100.046 100.079 multiply_cannon 95 7.2 1.819 2.180 70.500 70.742 multiply_cannon_loop 95 8.2 0.180 0.181 58.961 59.169 multiply_cannon_multrec 190 9.2 45.258 45.344 50.712 50.822 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.487 27.495 make_m2s 190 7.2 0.015 0.015 24.795 24.796 make_images 190 8.2 5.757 5.877 24.222 24.224 matrix_ls_to_qs 5 6.0 0.000 0.000 18.273 18.343 dbcsr_complete_redistribute 11 7.5 11.204 11.348 15.759 15.862 matrix_decluster 5 7.0 0.000 0.000 14.347 14.449 arnoldi_extremal 6 6.2 0.000 0.000 11.829 11.833 arnoldi_normal_ev 6 7.2 0.005 0.005 11.829 11.832 build_subspace 12 8.2 0.034 0.034 11.588 11.588 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.188 11.266 rebuild_ks_matrix 6 7.2 0.000 0.000 10.818 10.820 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.818 10.820 dbcsr_matrix_vector_mult 310 9.0 0.080 0.080 10.507 10.531 build_dftb_coulomb 6 9.2 0.818 0.818 10.507 10.508 ls_scf_init_scf 1 4.0 0.000 0.000 10.212 10.213 dbcsr_matrix_vector_mult_local 310 10.0 9.994 10.019 9.998 10.023 make_images_data 190 9.2 0.007 0.007 9.754 9.861 hybrid_alltoall_any 201 10.0 6.640 6.664 9.367 9.473 tb_ewald_overlap 6 10.2 9.273 9.435 9.273 9.435 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.202 8.202 dbcsr_finalize 277 7.6 0.092 0.095 7.841 7.869 calculate_norms 380 9.2 7.673 7.720 7.673 7.720 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.407 7.410 dbcsr_merge_all 247 8.6 1.562 1.571 7.221 7.237 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.162 7.162 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.538 6.586 build_neighbor_lists_sab_tbe 1 5.0 6.344 6.389 6.344 6.389 setup_rec_index_2d 190 8.2 5.227 5.255 5.227 5.255 dbcsr_copy 443 8.0 0.932 0.959 4.870 4.930 dbcsr_special_finalize 285 9.2 0.005 0.005 4.885 4.901 dbcsr_data_new 3509 9.3 4.492 4.764 4.492 4.764 dbcsr_sort_indices 643 10.1 4.643 4.657 4.643 4.657 dbcsr_add_d 130 6.0 0.001 0.001 4.573 4.576 dbcsr_add_anytype 130 7.0 1.931 1.944 4.573 4.575 dbcsr_mm_accdrv_process 8119 10.0 0.438 0.494 4.331 4.346 dbcsr_dot 66 6.3 3.920 3.925 4.105 4.140 dbcsr_copy_into_existing 5 8.0 3.926 3.958 3.926 3.958 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.545 3.910 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.545 3.909 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.514 3.877 dbcsr_mm_accdrv_init 95 11.2 0.257 0.346 3.513 3.877 dbcsr_mm_accdrv_process_sort 8119 11.0 3.831 3.840 3.831 3.840 tree_to_linear_d 11 10.5 3.662 3.675 3.662 3.675 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=166.458, 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=83.056, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.258, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.204, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.994, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.273, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.673, 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 0.005 0.006 50.620 50.620 lib_test 1 2.0 0.000 0.000 50.612 50.614 dbcsr_run_tests 3 3.0 0.000 0.001 50.611 50.612 test_multiplies_multiproc 3 4.0 0.001 0.001 39.195 39.280 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.187 30.187 multiply_cannon 9 6.0 0.144 0.270 19.872 20.363 multiply_cannon_loop 9 7.0 0.003 0.003 18.177 18.287 multiply_cannon_multrec 18 8.0 9.649 9.780 16.937 17.045 dbcsr_make_random_matrix 9 4.0 7.918 7.981 11.268 11.352 dbcsr_finalize 27 5.7 0.001 0.001 7.614 7.655 dbcsr_merge_all 18 6.5 3.781 3.800 7.501 7.543 dbcsr_mm_accdrv_process 8199 9.0 1.243 1.400 7.070 7.090 dbcsr_redistribute 9 5.0 3.730 3.753 6.253 6.262 make_m2s 18 6.0 0.001 0.001 5.280 5.281 make_images 18 7.0 0.392 0.399 5.243 5.244 dbcsr_mm_accdrv_process_sort 8199 10.0 4.814 4.826 4.814 4.826 make_images_data 18 8.0 0.001 0.001 3.093 3.097 hybrid_alltoall_any 18 9.0 2.544 2.551 3.042 3.044 mp_alltoall_d11v 27 6.0 2.213 2.220 2.213 2.220 tree_to_linear_d 9 7.0 1.920 1.939 1.920 1.939 dbcsr_data_copy_aa2 18 7.5 1.660 1.663 1.660 1.663 dbcsr_data_release 507 7.7 1.494 1.507 1.494 1.507 dbcsr_data_new 354 7.4 1.027 1.186 1.027 1.186 jit_kernel_multiply 6 10.0 1.013 1.177 1.013 1.177 dbcsr_checksum 6 5.0 1.078 1.080 1.094 1.094 dbcsr_mm_multrec_init 9 7.0 0.000 0.000 0.769 1.025 dbcsr_mm_csr_init 9 8.0 0.000 0.000 0.769 1.025 dbcsr_mm_sched_init 9 9.0 0.000 0.000 0.767 1.024 dbcsr_mm_accdrv_init 9 10.0 0.442 0.538 0.767 1.024 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.62, 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=20.727999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.649, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.918, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.814, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.781, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.73, 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 0.044 0.045 212.500 212.500 qs_mol_dyn_low 1 2.0 0.004 0.005 210.758 210.796 qs_forces 6 3.8 0.001 0.001 131.655 131.655 qs_energies 6 4.8 0.001 0.001 124.246 124.246 scf_env_do_scf 6 5.8 0.000 0.001 117.403 117.403 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.016 110.016 velocity_verlet 5 3.0 0.003 0.003 101.258 101.310 rebuild_ks_matrix 119 8.1 0.001 0.001 90.962 90.963 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 90.962 90.963 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.851 85.852 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 71.790 71.823 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.810 68.865 qs_vxc_create 119 10.1 0.004 0.004 57.595 57.597 xc_vxc_pw_create 119 11.1 1.585 1.586 57.591 57.593 qmmm_el_coupling 6 3.8 0.000 0.000 41.399 41.401 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 41.393 41.395 xc_pw_derive 714 13.1 0.010 0.010 40.179 40.212 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.848 39.945 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.783 10.860 38.626 38.629 qmmm_forces 6 3.8 0.002 0.002 34.862 34.862 qmmm_elec_gaussian_low_G 6 6.8 34.662 34.726 34.662 34.726 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.145 34.340 pw_gpu_r3dc1d_3d_ps 964 14.0 9.688 9.737 33.108 33.140 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.748 32.949 xc_rho_set_and_dset_create 119 12.1 2.540 2.551 28.766 28.771 qmmm_forces_gaussian_low_G 6 6.8 27.510 27.663 27.510 27.663 xc_pw_divergence 119 12.1 0.006 0.006 26.836 26.863 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.998 24.236 calculate_rho_elec 119 8.3 1.141 1.143 23.998 24.235 mp_alltoall_z22v 2059 16.4 18.355 18.455 18.355 18.455 density_rs2pw 119 9.3 0.008 0.008 17.651 17.906 sum_up_and_integrate 119 10.1 0.002 0.002 16.623 16.649 integrate_v_rspace 119 11.1 0.022 0.022 16.433 16.460 x_to_yz 1095 15.8 2.333 2.347 12.316 12.375 dbcsr_multiply_generic 2598 12.3 0.104 0.105 11.305 11.469 potential_pw2rs 119 12.1 0.035 0.035 10.696 10.696 yz_to_x 964 15.0 1.828 1.840 10.200 10.243 multiply_cannon 2598 13.3 0.234 0.235 9.584 9.896 qs_ks_ddapc 119 10.1 0.002 0.002 9.505 9.509 multiply_cannon_loop 2598 14.3 0.267 0.270 9.071 9.382 pw_gpu_sf 1095 15.8 8.791 8.793 8.791 8.793 pw_gpu_fg 964 15.0 8.147 8.201 8.147 8.201 init_scf_loop 6 6.8 0.000 0.000 7.384 7.384 qs_scf_new_mos 113 7.2 0.001 0.001 7.069 7.070 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.068 7.069 ot_scf_mini 113 9.2 0.002 0.002 6.778 6.779 multiply_cannon_multrec 5196 15.3 3.158 3.200 6.724 6.746 pw_gpu_ffc 1095 15.8 6.719 6.737 6.719 6.737 grid_integrate_task_list 119 12.1 5.714 5.741 5.714 5.741 xc_functional_eval 238 13.1 0.003 0.003 5.455 5.463 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.238 5.286 qmmm_forces_with_gaussian_LG 6 7.8 5.238 5.286 5.238 5.286 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.186 5.219 qmmm_elec_with_gaussian_LG 6 7.8 5.186 5.219 5.186 5.219 grid_collocate_task_list 119 9.3 5.171 5.185 5.171 5.185 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.143 5.143 pw_gpu_cff 964 15.0 5.005 5.021 5.005 5.021 pw_poisson_solve 125 9.9 0.004 0.004 4.812 4.831 ot_mini 113 10.2 0.001 0.001 4.730 4.731 init_scf_run 6 5.8 0.000 0.000 4.617 4.617 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.617 4.617 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.5, 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=111.502, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.662, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.51, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.355, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.783, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.688, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 56998758bb0d ---> 41df2f23ccfc Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 4c8a1fccfeda ---> Removed intermediate container 4c8a1fccfeda ---> 227ba2411a7a Step 46/46 : ENTRYPOINT [] ---> Running in e5f7d71d7202 ---> Removed intermediate container e5f7d71d7202 ---> 7a331d39e447 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 7a331d39e447 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: 2026-07-13 07:36:10+00:00