StartDate: 2026-07-09 06:22:23+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 1b0cc9d292fdb61b71134cce16fe056c60892ae1 CommitTime: 2026-07-08 16:08:32 +0200 CommitAuthor: SY Wang CommitSubject: Expose libcp2k C API procedures explicitly (#5557) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=1b0cc9d292fdb61b71134cce16fe056c60892ae1 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 02cb0e091e33: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 3dea9cf5bc05 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> da690833fa50 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9eb98888da6d Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> bb8cd222db0c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> b92d2090a701 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1330042913c7 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 40aa25288a4b Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a3214991bda4 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a142bf224c57 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a2874278f522 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> c9c6161a9462 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 4afb011f907f Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> ad0cd37af281 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 06187464ad71 ==================== Installing ELPA ==================== wget --quiet https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2026.02.002/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 341.00 seconds. ---> Removed intermediate container 06187464ad71 ---> e7aa2f007992 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 3757c188786b Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in e94d8c87fb04 ==================== 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 80.00 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 e94d8c87fb04 ---> b6996c159980 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> de6046409d0b Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in bf5f5ab0aac0 ==================== 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 136.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 16.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 9.00 seconds. ---> Removed intermediate container bf5f5ab0aac0 ---> fe975cf3bfe2 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> f1ce191bb103 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 6965005a414c Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 22.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 463.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 6965005a414c ---> d2821b8af79f Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> cfe8ab0c9414 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 9208eea98ef9 ==================== 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 132.00 seconds. ---> Removed intermediate container 9208eea98ef9 ---> 4933ed0454bd Step 33/46 : WORKDIR /opt/cp2k ---> Running in e0e9315c218b ---> Removed intermediate container e0e9315c218b ---> 2e8bf2a4997c Step 34/46 : COPY ./src ./src ---> 6f93bebd3a7a Step 35/46 : COPY ./data ./data ---> 40db2ac661f9 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 7cd3156e5f6a Step 37/46 : COPY ./cmake ./cmake ---> 29e5a80e828a Step 38/46 : COPY ./CMakeLists.txt . ---> b45199eb2433 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> fdfed33e04d9 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 9ce74c1c4555 ==================== 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 (13.8s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9ce74c1c4555 ---> 536ec2ad97ee Step 41/46 : COPY ./benchmarks ./benchmarks ---> 0d6ba567d07e Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 82402c670496 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4470e4e12972 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 201bb08fc85e ============== 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 0.031 0.031 106.425 106.425 qs_mol_dyn_low 1 2.0 0.005 0.005 105.962 105.965 qs_forces 11 3.9 0.002 0.002 105.909 105.909 qs_energies 11 4.9 0.001 0.002 93.977 93.977 scf_env_do_scf 11 5.9 0.001 0.001 77.473 77.473 velocity_verlet 10 3.0 0.002 0.002 65.881 65.901 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.876 65.876 rebuild_ks_matrix 119 8.3 0.001 0.001 28.326 28.330 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 28.325 28.330 dbcsr_multiply_generic 2286 12.5 0.164 0.165 27.012 27.071 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.311 26.317 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.761 22.785 calculate_rho_elec 119 8.7 0.946 0.955 22.760 22.784 qs_scf_new_mos 108 7.5 0.001 0.001 22.021 22.028 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.020 22.027 ot_scf_mini 108 9.5 0.003 0.003 19.969 19.975 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.371 17.402 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.951 14.987 sum_up_and_integrate 119 10.3 0.003 0.003 14.787 14.868 integrate_v_rspace 119 11.3 0.373 0.378 14.680 14.761 multiply_cannon 2286 13.5 0.381 0.383 13.483 13.511 multiply_cannon_loop 2286 14.5 0.290 0.293 12.266 12.297 make_m2s 4572 13.5 0.050 0.051 11.753 11.762 ot_mini 108 10.5 0.001 0.001 11.663 11.667 make_images 4572 14.5 1.230 1.244 11.557 11.565 density_rs2pw 119 9.7 0.009 0.009 11.433 11.563 init_scf_loop 11 6.9 0.000 0.000 11.510 11.510 grid_collocate_task_list 119 9.7 10.337 10.417 10.337 10.417 pw_gpu_r3dc1d_3d_ps 606 13.1 2.459 2.470 8.917 8.922 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.563 8.715 pw_gpu_c1dr3d_3d_ps 595 14.2 2.328 2.346 8.423 8.450 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.443 8.443 prepare_preconditioner 11 7.9 0.000 0.000 7.993 7.995 make_preconditioner 11 8.9 0.000 0.000 7.993 7.995 grid_integrate_task_list 119 12.3 7.592 7.676 7.592 7.676 init_scf_run 11 5.9 0.000 0.000 7.342 7.342 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.341 7.341 qs_ot_get_derivative 108 11.5 0.002 0.002 7.139 7.142 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.778 7.052 hybrid_alltoall_any 4725 16.4 5.048 5.049 6.935 6.962 make_images_data 4572 15.5 0.064 0.065 6.796 6.812 potential_pw2rs 119 12.3 0.039 0.039 6.715 6.717 multiply_cannon_multrec 4572 15.5 2.063 2.078 6.679 6.698 mp_alltoall_z22v 1201 15.6 4.474 4.521 4.474 4.521 ot_diis_step 108 11.5 0.006 0.006 4.500 4.500 build_core_ppl_forces 11 5.9 4.375 4.481 4.375 4.481 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.270 4.345 wfi_extrapolate 11 7.9 0.002 0.002 4.252 4.252 dbcsr_mm_accdrv_process 9594 16.2 1.144 1.624 4.215 4.218 mp_waitall_1 64495 16.9 3.891 3.897 3.891 3.897 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.880 3.881 apply_single 119 13.6 0.001 0.001 3.880 3.881 dbcsr_complete_redistribute 329 12.2 1.357 1.373 3.558 3.847 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.708 3.766 calculate_dm_sparse 119 9.5 0.001 0.001 3.613 3.628 qs_ot_get_p 119 10.4 0.002 0.002 3.527 3.533 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.210 3.210 transfer_rs2pw 487 10.6 0.009 0.010 2.868 3.041 multiply_cannon_sync_h2d 4572 15.5 3.027 3.028 3.027 3.028 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.951 2.954 qs_create_task_list 11 7.9 0.000 0.000 2.779 2.907 generate_qs_task_list 11 8.9 1.289 1.301 2.779 2.907 jit_kernel_multiply 12 15.5 2.412 2.893 2.412 2.893 pw_poisson_solve 119 10.3 0.003 0.003 2.844 2.846 yz_to_x 606 14.1 0.490 0.493 2.763 2.787 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.766 2.780 x_to_yz 595 15.2 0.522 0.525 2.722 2.742 calculate_first_density_matrix 1 7.0 0.000 0.000 2.609 2.609 transfer_rs2pw_140 130 11.5 1.711 1.739 2.398 2.585 cp_fm_cholesky_invert 11 10.9 2.555 2.555 2.555 2.555 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.484 2.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.387 2.390 build_core_ppl 11 7.9 2.233 2.288 2.233 2.288 qs_ot_p2m_diag 50 11.0 0.093 0.094 2.275 2.277 pw_gpu_fg 606 14.1 2.261 2.269 2.261 2.269 dbcsr_special_finalize 6858 15.5 0.046 0.046 2.223 2.227 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.138 2.149 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.425, 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=74.59899999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.337, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.592, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.048, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.474, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.375, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 96.905 96.905 qs_mol_dyn_low 1 2.0 0.005 0.005 96.426 96.429 qs_forces 11 3.9 0.002 0.002 96.376 96.376 qs_energies 11 4.9 0.001 0.001 84.710 84.713 scf_env_do_scf 11 5.9 0.001 0.001 67.805 67.805 velocity_verlet 10 3.0 0.001 0.002 61.127 61.145 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.162 56.162 rebuild_ks_matrix 107 8.3 0.001 0.001 25.679 25.682 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.679 25.681 dbcsr_multiply_generic 1966 12.4 0.139 0.141 24.541 24.579 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.551 23.554 qs_scf_new_mos 96 7.5 0.001 0.001 19.542 19.544 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.541 19.544 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.005 18.021 calculate_rho_elec 107 8.7 0.835 0.840 18.004 18.020 ot_scf_mini 96 9.5 0.003 0.003 17.756 17.759 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.532 15.575 sum_up_and_integrate 107 10.3 0.003 0.003 13.604 13.642 integrate_v_rspace 107 11.3 0.335 0.337 13.512 13.551 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.343 13.386 multiply_cannon 1966 13.4 0.317 0.318 12.355 12.479 init_scf_loop 11 6.9 0.000 0.000 11.558 11.558 multiply_cannon_loop 1966 14.4 0.240 0.244 11.261 11.270 make_m2s 3932 13.4 0.042 0.042 10.644 10.777 make_images 3932 14.4 1.143 1.194 10.476 10.607 ot_mini 96 10.5 0.001 0.001 10.392 10.393 density_rs2pw 107 9.7 0.008 0.008 10.184 10.320 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.197 9.197 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.329 8.467 prepare_preconditioner 11 7.9 0.000 0.000 8.089 8.099 make_preconditioner 11 8.9 0.000 0.000 8.089 8.099 pw_gpu_r3dc1d_3d_ps 546 13.1 2.217 2.267 7.995 7.999 pw_gpu_c1dr3d_3d_ps 535 14.2 2.075 2.100 7.510 7.549 grid_integrate_task_list 107 12.3 7.190 7.226 7.190 7.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.834 7.107 grid_collocate_task_list 107 9.7 6.957 7.062 6.957 7.062 init_scf_run 11 5.9 0.000 0.000 7.024 7.024 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.023 7.023 hybrid_alltoall_any 4079 16.3 4.544 4.659 6.358 6.359 multiply_cannon_multrec 3932 15.4 1.816 1.855 6.278 6.340 qs_ot_get_derivative 96 11.5 0.002 0.002 6.331 6.333 make_images_data 3932 15.4 0.054 0.055 6.202 6.207 potential_pw2rs 107 12.3 0.035 0.035 5.987 5.988 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.604 4.771 build_core_ppl_forces 11 5.9 4.240 4.354 4.240 4.354 dbcsr_mm_accdrv_process 8450 16.1 0.300 0.306 4.115 4.204 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.137 4.171 mp_alltoall_z22v 1081 15.6 4.015 4.107 4.015 4.107 ot_diis_step 96 11.5 0.005 0.005 4.039 4.039 dbcsr_complete_redistribute 317 12.2 1.359 1.387 3.681 3.960 wfi_extrapolate 11 7.9 0.001 0.001 3.898 3.898 mp_waitall_1 55487 16.8 3.597 3.859 3.597 3.859 qs_create_task_list 11 7.9 0.000 0.000 3.714 3.843 generate_qs_task_list 11 8.9 1.566 1.583 3.714 3.843 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.618 3.621 apply_single 107 13.6 0.001 0.001 3.618 3.621 calculate_dm_sparse 107 9.5 0.001 0.001 3.353 3.353 jit_kernel_multiply 13 15.9 3.236 3.312 3.236 3.312 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.197 3.197 qs_ot_get_p 107 10.4 0.001 0.001 3.062 3.066 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.909 2.942 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.893 2.896 multiply_cannon_sync_h2d 3932 15.4 2.700 2.765 2.700 2.765 transfer_rs2pw 439 10.6 0.007 0.008 2.533 2.692 calculate_first_density_matrix 1 7.0 0.000 0.000 2.666 2.666 yz_to_x 546 14.1 0.428 0.433 2.489 2.550 pw_poisson_solve 107 10.3 0.003 0.003 2.509 2.509 cp_fm_cholesky_invert 11 10.9 2.460 2.460 2.460 2.460 x_to_yz 535 15.2 0.460 0.463 2.415 2.438 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.352 2.353 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.311 2.344 transfer_rs2pw_140 118 11.5 1.515 1.544 2.120 2.292 build_core_ppl 11 7.9 2.147 2.179 2.147 2.179 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.841 2.114 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.111 2.114 build_kinetic_matrix_low 22 6.9 1.917 1.925 2.019 2.027 qs_ot_p2m_diag 44 11.0 0.082 0.084 2.004 2.007 pw_gpu_fg 546 14.1 1.980 1.980 1.980 1.980 build_overlap_matrix_low 22 6.9 1.858 1.861 1.955 1.959 dbcsr_special_finalize 5898 15.4 0.037 0.038 1.939 1.944 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.905, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=69.959, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.19, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.957, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.544, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.24, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.015, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.048 250.270 250.270 qs_mol_dyn_low 1 2.0 0.005 0.005 249.433 249.436 qs_forces 11 3.9 0.002 0.002 249.380 249.380 qs_energies 11 4.9 0.001 0.001 216.017 216.017 velocity_verlet 10 3.0 0.002 0.002 197.088 197.107 scf_env_do_scf 11 5.9 0.001 0.002 194.028 194.029 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.831 168.831 rebuild_ks_matrix 117 8.5 0.001 0.001 128.337 128.338 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 128.336 128.337 qs_ks_update_qs_env 120 7.8 0.002 0.002 114.242 114.243 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 71.536 71.608 qs_vxc_create 117 10.5 0.004 0.004 68.786 68.800 xc_vxc_pw_create 117 11.5 1.583 1.592 68.782 68.796 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.783 67.852 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.069 62.079 calculate_rho_elec 117 8.9 1.323 1.325 62.069 62.078 sum_up_and_integrate 117 10.5 0.003 0.003 44.851 45.015 integrate_v_rspace 117 11.5 0.231 0.232 44.647 44.811 grid_collocate_task_list 117 9.9 41.623 41.757 41.623 41.757 xc_rho_set_and_dset_create 117 12.5 0.965 0.975 40.371 40.442 xc_pw_derive 702 13.5 0.010 0.011 39.741 39.783 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.974 10.978 38.115 38.134 pw_gpu_r3dc1d_3d_ps 947 14.5 10.050 10.167 33.361 33.412 grid_integrate_task_list 117 12.5 32.990 33.169 32.990 33.169 xc_pw_divergence 117 12.5 0.006 0.006 26.409 26.486 init_scf_loop 14 6.8 0.001 0.001 25.129 25.130 mp_alltoall_z22v 2000 16.9 19.393 19.415 19.393 19.415 density_rs2pw 117 9.9 0.010 0.010 19.093 19.243 dbcsr_multiply_generic 2035 12.5 0.158 0.161 18.885 19.071 xc_functional_eval 117 13.5 0.002 0.002 18.757 18.809 pbe_lda_eval 117 14.5 18.755 18.808 18.755 18.808 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.223 18.435 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.920 14.920 qs_scf_new_mos 106 7.8 0.001 0.001 13.955 13.961 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.954 13.960 x_to_yz 1053 16.2 2.563 2.571 12.736 12.747 ot_scf_mini 106 9.8 0.003 0.003 12.491 12.493 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.254 12.254 potential_pw2rs 117 12.5 0.061 0.062 11.425 11.438 yz_to_x 947 15.5 1.852 1.854 11.072 11.115 build_core_ppl_forces 11 5.9 9.295 9.513 9.295 9.513 multiply_cannon 2035 13.5 0.327 0.328 9.374 9.383 init_scf_run 11 5.9 0.000 0.000 9.212 9.212 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.211 9.212 prepare_preconditioner 14 7.8 0.000 0.000 9.121 9.125 make_preconditioner 14 8.8 0.000 0.000 9.121 9.124 pw_gpu_sf 1053 16.2 8.464 8.477 8.464 8.477 multiply_cannon_loop 2035 14.5 0.257 0.260 8.285 8.298 make_m2s 4070 13.5 0.047 0.047 7.928 7.931 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.845 7.893 make_images 4070 14.5 1.069 1.080 7.736 7.737 ot_mini 106 10.8 0.001 0.001 7.612 7.612 pw_gpu_fg 947 15.5 7.553 7.608 7.553 7.608 wfi_extrapolate 11 7.9 0.002 0.002 7.145 7.145 pw_gpu_ffc 1053 16.2 5.921 5.930 5.921 5.930 build_kinetic_matrix_low 22 6.9 5.637 5.639 5.733 5.735 build_overlap_matrix_low 22 6.9 5.566 5.574 5.657 5.665 pw_poisson_solve 117 10.5 0.003 0.003 4.849 4.854 transfer_rs2pw 479 10.8 0.010 0.010 4.603 4.792 qs_ot_get_derivative 106 11.8 0.002 0.002 4.704 4.704 pw_gpu_cff 947 15.5 4.621 4.654 4.621 4.654 make_full_single_inverse 14 9.8 0.002 0.002 4.577 4.577 multiply_cannon_multrec 4070 15.5 1.763 1.764 4.393 4.398 pw_derive 1053 13.8 4.136 4.164 4.136 4.164 make_images_data 4070 15.5 0.058 0.060 4.115 4.135 hybrid_alltoall_any 4213 16.4 2.866 2.868 4.097 4.115 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.999 4.070 transfer_rs2pw_200 128 11.7 2.791 2.832 3.851 4.046 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.703 3.864 build_core_ppl 11 7.9 3.599 3.652 3.599 3.652 mp_waitall_1 57459 16.9 3.548 3.575 3.548 3.575 transfer_pw2rs 479 13.4 0.007 0.007 3.216 3.216 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.934 2.936 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.892 2.892 ot_diis_step 106 11.8 0.005 0.005 2.887 2.887 pw_copy 1755 13.0 2.749 2.757 2.749 2.757 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.731 2.744 gev_build_subspace 23 11.5 0.011 0.011 2.711 2.711 qs_create_task_list 11 7.9 0.000 0.000 2.619 2.647 generate_qs_task_list 11 8.9 1.470 1.479 2.618 2.647 transfer_pw2rs_200 128 14.1 1.650 1.658 2.572 2.573 dbcsr_complete_redistribute 323 11.8 0.981 1.006 2.347 2.535 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.483 2.490 2.489 2.496 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.468 2.472 apply_single 120 13.8 0.001 0.001 2.467 2.471 dbcsr_mm_accdrv_process 9388 16.2 0.711 0.789 2.349 2.360 calculate_dm_sparse 117 9.7 0.001 0.001 2.207 2.214 pw_poisson_set 118 11.5 0.005 0.005 2.157 2.163 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.089 2.091 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.039 2.041 pw_integral_ab_c1d_c1d_gs 117 11.5 1.906 1.909 1.931 1.934 multiply_cannon_sync_h2d 4070 15.5 1.737 1.786 1.737 1.786 qs_ot_get_p 120 10.5 0.001 0.001 1.721 1.725 pw_axpy 1170 12.0 1.630 1.637 1.630 1.637 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.447 1.606 dbcsr_special_finalize 6105 15.5 0.037 0.038 1.578 1.582 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.535 1.577 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.521 1.522 dbcsr_merge_single_wm 4070 16.5 0.141 0.143 1.457 1.459 cp_fm_cholesky_invert 14 10.8 1.447 1.447 1.447 1.447 mp_sendrecv_dv 479 12.8 1.291 1.438 1.291 1.438 calculate_rho_core 11 7.9 0.176 0.176 1.325 1.370 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.299 1.350 dbcsr_dot 1125 12.2 1.237 1.241 1.313 1.322 calculate_first_density_matrix 1 7.0 0.000 0.000 1.229 1.230 jit_kernel_multiply 12 15.0 1.091 1.176 1.091 1.176 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.012 1.048 dbcsr_sort_data 4070 17.5 1.024 1.027 1.024 1.027 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.000 1.000 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.840 0.997 dbcsr_finalize 4628 13.9 0.064 0.065 0.944 0.978 dbcsr_merge_all 4098 15.1 0.186 0.189 0.828 0.861 dbcsr_copy 7812 13.3 0.208 0.209 0.844 0.855 build_core_ppnl_forces 11 5.9 0.846 0.853 0.846 0.853 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.847 0.849 mp_alltoall_d11v 1899 13.8 0.831 0.846 0.831 0.846 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.823 0.825 calculate_ptrace_kp 234 9.5 0.001 0.001 0.822 0.825 grid_create_task_list 11 9.9 0.797 0.823 0.797 0.823 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.797 0.797 cp_fm_cholesky_decompose 28 10.5 0.731 0.766 0.731 0.766 qs_init_subsys 1 2.0 0.001 0.001 0.745 0.745 qs_env_setup 1 3.0 0.000 0.000 0.736 0.738 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.736 0.738 pw_env_rebuild 1 5.0 0.000 0.000 0.736 0.737 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.708 0.716 cp_fm_uplo_to_full 47 13.4 0.546 0.711 0.546 0.711 pw_grid_setup 4 6.0 0.000 0.000 0.708 0.710 pw_grid_setup_internal 4 7.0 0.008 0.008 0.695 0.697 make_images_pack 4070 15.5 0.673 0.678 0.689 0.693 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.670 0.670 mp_sum_d 3821 11.6 0.494 0.649 0.494 0.649 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.634 0.635 cp_fm_diag_elpa_base 19 14.0 0.624 0.626 0.634 0.634 transfer_rs2pw_70 117 11.9 0.404 0.404 0.584 0.590 dbcsr_copy_into_existing 22 7.9 0.576 0.586 0.576 0.586 make_basis_sm 14 9.3 0.001 0.001 0.580 0.582 pw_grid_sort 4 8.0 0.392 0.418 0.527 0.560 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.556 0.556 dbcsr_mm_accdrv_process_sort 9388 17.2 0.548 0.552 0.548 0.552 acc_transpose_blocks 4070 15.5 0.024 0.024 0.545 0.551 pw_zero 585 13.0 0.547 0.549 0.547 0.549 mp_sum_l 6134 13.5 0.352 0.505 0.352 0.505 transfer_pw2rs_70 117 14.5 0.324 0.326 0.499 0.499 dbcsr_sort_indices 10929 16.5 0.460 0.462 0.460 0.462 calculate_ecore_overlap 22 5.9 0.002 0.002 0.272 0.457 compute_matrix_w 11 5.9 0.000 0.000 0.434 0.435 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.434 0.435 parallel_gemm_fm_cosma 96 8.9 0.433 0.435 0.433 0.435 ot_scf_init 14 7.8 0.002 0.002 0.416 0.419 reorthogonalize_vectors 10 9.0 0.000 0.000 0.415 0.415 dbcsr_data_copy_aa2 2343 15.5 0.395 0.411 0.395 0.411 mp_alltoall_i22 633 13.6 0.220 0.372 0.220 0.372 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.245 0.245 0.370 0.370 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.352 0.356 dbcsr_desymmetrize_deep 143 11.8 0.093 0.095 0.345 0.346 dbcsr_add_d 1795 13.1 0.003 0.003 0.338 0.338 distribute_tasks 11 9.9 0.335 0.336 0.335 0.336 dbcsr_add_anytype 1795 14.1 0.179 0.182 0.334 0.335 setup_rec_index_2d 4070 14.5 0.320 0.322 0.320 0.322 integrate_v_core_rspace 11 7.9 0.074 0.074 0.314 0.316 pw_scale 468 12.0 0.307 0.308 0.307 0.308 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.281 0.287 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.276 0.282 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.273 dbcsr_make_untransposed_blocks 2481 13.4 0.252 0.254 0.264 0.266 dbcsr_mm_sched_finalize 2035 18.5 0.247 0.254 0.252 0.259 pw_multiply_with 117 11.5 0.254 0.254 0.254 0.254 acc_transpose_blocks_sync 12210 16.5 0.248 0.253 0.248 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=250.27, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=126.53500000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.623, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=32.99, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.393, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.755, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.974, 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 0.216 0.220 946.386 946.386 qs_mol_dyn_low 1 2.0 0.004 0.004 943.762 943.765 qs_forces 11 3.9 0.002 0.002 943.710 943.710 qs_energies 11 4.9 0.001 0.001 848.024 848.025 scf_env_do_scf 11 5.9 0.001 0.002 807.680 807.682 velocity_verlet 10 3.0 0.002 0.002 755.236 755.254 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 726.899 726.899 rebuild_ks_matrix 117 8.5 0.001 0.001 653.868 653.869 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 653.868 653.868 qs_ks_update_qs_env 119 7.8 0.001 0.002 573.542 573.545 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 447.085 447.516 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.012 428.938 429.383 qs_vxc_create 117 10.5 0.004 0.004 407.753 407.775 xc_vxc_pw_create 117 11.5 4.942 4.962 407.749 407.771 xc_rho_set_and_dset_create 117 12.5 6.275 6.286 275.761 276.067 qs_rho_update_rho_low 117 7.9 0.002 0.002 233.147 233.150 calculate_rho_elec 234 8.9 7.242 7.248 233.146 233.149 pw_gpu_c1dr3d_3d_ps 1521 15.1 126.880 126.940 224.222 224.282 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.489 128.526 222.771 223.261 xc_pw_derive 702 13.5 0.011 0.012 191.467 191.785 sum_up_and_integrate 117 10.5 0.005 0.005 190.574 190.948 integrate_v_rspace 234 11.5 0.446 0.447 189.703 190.072 density_rs2pw 234 9.9 0.021 0.022 171.396 171.809 xc_functional_eval 234 13.5 0.003 0.003 169.609 169.894 libxc_lda_eval 234 14.5 169.599 169.884 169.606 169.891 xc_pw_divergence 117 12.5 0.007 0.007 125.619 125.927 potential_pw2rs 234 12.5 0.296 0.300 101.053 101.224 grid_integrate_task_list 234 12.5 88.202 88.741 88.202 88.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 81.133 81.133 init_scf_loop 13 6.8 0.001 0.001 80.714 80.714 mp_alltoall_z22v 3053 16.6 75.387 75.593 75.387 75.593 grid_collocate_task_list 234 9.9 54.341 54.753 54.341 54.753 yz_to_x 1532 15.1 7.721 7.735 46.205 46.591 x_to_yz 1521 16.1 9.221 9.235 46.123 46.331 transfer_rs2pw 947 10.9 0.020 0.020 37.738 38.195 transfer_rs2pw_400 245 11.8 26.985 27.382 32.974 33.392 pw_gpu_sf 1521 16.1 31.071 31.140 31.071 31.140 transfer_pw2rs 947 13.5 0.016 0.016 30.802 30.806 pw_gpu_fg 1532 15.1 30.656 30.696 30.656 30.696 transfer_pw2rs_400 245 14.3 21.953 22.245 27.407 27.424 init_scf_run 11 5.9 0.000 0.000 25.611 25.612 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.611 25.611 wfi_extrapolate 11 7.9 0.002 0.002 21.859 21.859 pw_gpu_ffc 1521 16.1 20.120 20.139 20.120 20.139 dbcsr_multiply_generic 2100 12.6 0.152 0.155 19.350 19.730 pw_poisson_solve 117 10.5 0.004 0.004 18.095 18.111 pw_gpu_cff 1532 15.1 17.261 17.287 17.261 17.287 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.418 14.533 fft_wrap_pw1pw2_140 468 13.2 0.003 0.004 14.247 14.330 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.223 14.224 qs_scf_new_mos 106 7.8 0.001 0.001 14.011 14.011 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.010 14.011 ot_scf_mini 106 9.8 0.003 0.003 12.558 12.560 pw_derive 1053 13.8 12.238 12.265 12.238 12.265 multiply_cannon 2100 13.6 0.320 0.325 9.489 9.495 mp_waitall_1 59747 17.0 9.059 9.242 9.059 9.242 pw_copy 2223 13.1 9.208 9.238 9.208 9.238 pw_integral_ab_c1d_c1d_gs 117 11.5 8.673 8.850 8.977 9.001 prepare_preconditioner 13 7.8 0.000 0.000 8.773 8.777 make_preconditioner 13 8.8 0.000 0.000 8.773 8.777 multiply_cannon_loop 2100 14.6 0.261 0.264 8.398 8.409 mp_sendrecv_dv 947 12.9 7.261 8.096 7.261 8.096 make_m2s 4200 13.6 0.045 0.045 7.833 7.836 ot_mini 106 10.8 0.001 0.001 7.645 7.645 make_images 4200 14.6 1.061 1.073 7.642 7.644 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.433 7.458 build_core_ppl_forces 11 5.9 6.780 6.871 6.780 6.871 pw_poisson_set 118 11.5 0.006 0.006 6.773 6.790 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.408 6.456 pw_axpy 1638 11.7 5.951 5.952 5.951 5.952 calculate_rho_core 11 7.9 0.471 0.472 5.234 5.281 build_kinetic_matrix_low 22 6.9 4.813 4.843 4.901 4.932 build_overlap_matrix_low 22 6.9 4.704 4.710 4.781 4.787 qs_ot_get_derivative 106 11.8 0.002 0.002 4.753 4.753 multiply_cannon_multrec 4200 15.6 1.803 1.814 4.476 4.492 make_full_single_inverse 13 9.8 0.002 0.002 4.203 4.203 hybrid_alltoall_any 4338 16.5 2.828 2.838 4.093 4.117 transfer_rs2pw_140 234 11.9 3.004 3.025 4.019 4.085 make_images_data 4200 15.6 0.057 0.058 4.067 4.082 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.737 3.888 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.918 3.019 ot_diis_step 106 11.8 0.006 0.006 2.871 2.871 build_core_ppl 11 7.9 2.762 2.792 2.762 2.792 transfer_pw2rs_140 234 14.5 1.747 1.752 2.739 2.761 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.648 2.649 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.614 2.614 dbcsr_complete_redistribute 312 11.8 1.048 1.071 2.408 2.573 gev_build_subspace 22 11.5 0.010 0.010 2.443 2.443 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.426 2.430 apply_single 119 13.8 0.001 0.001 2.425 2.430 dbcsr_mm_accdrv_process 9484 16.3 0.789 0.809 2.395 2.403 qs_init_subsys 1 2.0 0.001 0.001 2.317 2.317 qs_env_setup 1 3.0 0.000 0.000 2.308 2.309 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.308 2.309 pw_env_rebuild 1 5.0 0.000 0.000 2.308 2.308 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.269 2.288 2.275 2.294 pw_grid_setup 4 6.0 0.000 0.000 2.239 2.240 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.208 2.211 pw_grid_setup_internal 4 7.0 0.023 0.024 2.203 2.205 calculate_dm_sparse 117 9.7 0.001 0.001 2.194 2.196 pw_zero 702 12.6 2.177 2.181 2.177 2.181 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.050 2.050 qs_create_task_list 11 7.9 0.000 0.000 1.946 2.022 generate_qs_task_list 11 8.9 0.978 0.991 1.946 2.022 pw_grid_sort 4 8.0 1.302 1.364 1.755 1.824 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.761 1.791 multiply_cannon_sync_h2d 4200 15.6 1.747 1.789 1.747 1.789 qs_ot_get_p 119 10.6 0.001 0.001 1.751 1.752 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.415 1.564 dbcsr_special_finalize 6300 15.6 0.038 0.039 1.547 1.552 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.542 1.545 mp_sum_d 3885 11.5 1.210 1.521 1.210 1.521 dbcsr_merge_single_wm 4200 16.6 0.138 0.138 1.425 1.429 integrate_v_core_rspace 11 7.9 0.161 0.163 1.415 1.415 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.297 1.378 cp_fm_cholesky_invert 13 10.8 1.342 1.342 1.342 1.342 dbcsr_dot 1134 12.2 1.227 1.230 1.298 1.298 transfer_dbcsr_to_fm 13 10.8 0.001 0.002 1.257 1.279 calculate_first_density_matrix 1 7.0 0.000 0.000 1.272 1.273 mp_sum_l 6329 13.5 0.825 1.193 0.825 1.193 pw_scale 585 11.9 1.122 1.123 1.122 1.123 jit_kernel_multiply 10 15.1 1.053 1.063 1.053 1.063 dbcsr_sort_data 4200 17.6 0.999 1.000 0.999 1.000 dbcsr_finalize 4788 14.0 0.065 0.066 0.976 0.995 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.988 0.988 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.833 0.982 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=946.386, 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=357.82899999999995, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=169.599, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.489, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=126.88, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.202, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.387, 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 0.020 0.022 112.512 112.512 qs_energies 1 2.0 0.000 0.000 112.165 112.167 mp2_main 1 3.0 0.000 0.000 105.222 105.223 mp2_gpw_main 1 4.0 0.000 0.000 103.398 103.400 rpa_ri_compute_en 1 5.0 0.000 0.000 94.513 94.514 rpa_num_int 1 6.0 0.001 0.001 94.503 94.504 dbt_total 2336 9.6 0.022 0.022 75.325 75.326 compute_mat_P_omega 1 7.0 0.002 0.002 73.104 73.105 compute_mat_P_omega_contract 10 8.0 5.693 5.696 72.765 72.779 dbt_contract 787 11.0 0.051 0.051 49.111 49.122 dbt_tas_total 1149 12.2 0.150 0.151 37.504 37.504 dbt_tas_multiply 807 12.1 0.003 0.003 36.774 36.774 dbt_tas_dbm 807 14.1 0.006 0.006 28.608 28.608 dbm_multiply 807 16.1 27.234 27.512 27.234 27.512 dbt_copy 1107 10.7 0.071 0.071 27.008 27.380 compute_mat_P_omega_calc_M_occ 250 9.0 5.698 5.705 25.670 25.670 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.583 18.900 dbt_reshape 594 11.8 7.567 7.840 18.088 18.239 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.984 15.985 compute_QP_energies 1 7.0 0.000 0.000 14.972 14.973 compute_self_energy_cubic_gw 1 8.0 0.135 0.137 14.972 14.972 dbt_tas_reserve_blocks_index 3266 14.3 0.704 0.709 11.262 11.354 dbm_reserve_blocks 3634 15.3 10.862 10.964 10.862 10.964 dbt_crop 1042 12.0 7.266 7.410 9.632 9.818 dbt_reserve_blocks_index 2347 13.0 0.348 0.353 9.610 9.637 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.383 9.446 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.073 9.073 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.875 8.875 mp_waitall_2 2656 15.9 8.524 8.530 8.524 8.530 dbt_communicate_buffer 594 12.8 0.013 0.013 7.729 7.749 dbt_tas_mm_2 251 15.0 0.003 0.003 7.709 7.709 contract_cubic_gw 21 9.0 0.000 0.000 6.944 6.944 scf_env_do_scf 1 3.0 0.000 0.000 6.361 6.361 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.361 6.361 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.889 5.904 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.807 5.814 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.855 4.909 multiply_cannon 30 9.1 0.009 0.014 4.654 4.705 multiply_cannon_loop 30 10.1 0.005 0.005 4.597 4.648 dbt_tas_copy 511 11.5 2.566 2.607 4.374 4.470 multiply_cannon_multrec 60 11.1 0.257 0.264 3.987 4.006 get_2c_integrals 1 6.0 0.000 0.000 3.939 3.939 dbcsr_mm_accdrv_process 328 12.3 0.450 0.878 3.433 3.437 jit_kernel_multiply 17 11.4 2.976 3.408 2.976 3.408 qs_scf_new_mos 17 5.0 0.000 0.000 3.261 3.293 mp_sync 8688 11.6 2.806 3.250 2.806 3.250 compute_2c_integrals 1 7.0 0.000 0.000 3.095 3.095 dbt_split_copyback 70 10.6 1.297 1.374 2.923 3.008 trace_sigma_gw 21 9.0 0.418 0.426 2.994 2.994 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.247 0.256 2.606 2.805 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.579 2.587 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.003 2.570 2.572 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.539 2.541 rebuild_ks_matrix 17 6.0 0.000 0.000 2.531 2.533 build_3c_integrals 5 6.0 1.620 1.626 2.319 2.517 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.483 2.492 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.473 2.487 dbm_copy 1614 15.1 2.436 2.450 2.436 2.450 fill_fm_L_from_L_loc_non_block 1 9.0 2.379 2.389 2.379 2.389 dbt_change_pgrid 4 12.0 0.002 0.002 2.225 2.271 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.512, 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=51.059, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.234, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.862, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.524, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.567, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.266, 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 0.021 0.023 217.927 217.927 qs_forces 1 2.0 0.000 0.000 217.440 217.440 rebuild_ks_matrix 7 6.6 0.000 0.000 213.084 213.084 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 213.084 213.084 hfx_ks_matrix 7 8.6 0.000 0.000 208.980 208.980 dbt_total 849 11.0 0.010 0.010 156.567 156.568 hfx_ri_update_ks 7 9.6 0.000 0.000 118.292 118.292 hfx_ri_update_ks_Pmat 7 10.6 23.781 23.810 118.287 118.287 qs_energies 1 3.0 0.000 0.000 113.345 113.345 scf_env_do_scf 1 4.0 0.000 0.000 111.229 111.229 qs_ks_update_qs_env 8 6.0 0.000 0.000 109.049 109.050 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 104.043 104.043 hfx_ri_update_forces 1 7.0 1.135 1.137 90.685 90.685 dbt_contract 207 12.4 0.054 0.055 89.487 89.487 dbt_tas_total 369 13.4 0.085 0.085 72.750 72.750 dbt_tas_multiply 216 13.5 0.001 0.001 69.621 69.621 dbt_copy 423 11.8 0.046 0.047 61.706 62.108 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 58.894 58.894 dbt_tas_dbm 216 15.5 0.002 0.002 54.845 54.845 hfx_ri_forces_Pmat_3c 1 8.0 3.534 3.539 52.517 52.523 init_scf_loop 2 5.0 0.000 0.000 52.333 52.333 dbm_multiply 216 17.5 51.390 51.625 51.390 51.625 dbt_reshape 175 13.2 20.936 20.937 47.304 47.668 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.960 33.960 precalc_derivatives 1 8.0 2.100 2.115 31.889 31.892 mp_waitall_2 1022 16.5 24.622 24.661 24.622 24.661 dbt_tas_mm_2 91 16.5 0.001 0.001 23.056 23.056 dbt_communicate_buffer 175 14.2 0.005 0.005 20.328 20.387 dbt_crop 372 13.7 15.198 15.266 19.533 19.542 dbt_tas_reserve_blocks_index 1323 15.4 1.823 1.836 19.248 19.472 dbm_reserve_blocks 1491 16.3 18.102 18.325 18.102 18.325 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.467 17.467 build_3c_derivatives 3 9.0 2.812 2.848 17.376 17.386 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.301 17.301 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.867 16.955 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.078 16.078 dbt_reserve_blocks_index 889 14.5 0.687 0.688 15.634 15.846 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.332 15.537 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.356 12.417 dbt_tas_copy 248 12.5 4.540 4.595 8.584 8.663 mp_sync 2901 12.8 7.633 8.434 7.633 8.434 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.688 5.688 dbt_tas_replicate 168 15.1 2.489 2.512 5.499 5.512 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.911 4.914 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.847 1.861 4.867 4.881 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=217.927, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=79.096, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.39, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.622, 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=23.781, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.936, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.102, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.011 107.974 107.974 qs_energies 1 2.0 0.000 0.000 107.765 107.765 mp2_main 1 3.0 0.000 0.000 100.432 100.432 mp2_gpw_main 1 4.0 0.001 0.001 100.019 100.019 mp2_ri_gpw_compute_in 1 5.0 0.587 0.588 53.929 53.988 mp2_ri_gpw_compute_en 1 5.0 0.110 0.114 46.023 46.083 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 45.509 45.567 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.167 13.194 43.144 43.145 dbcsr_multiply_generic 2666 8.0 0.174 0.174 24.156 24.376 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.017 23.185 23.404 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.795 0.798 16.910 16.993 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.021 16.547 16.772 local_gemm 1040 8.0 16.115 16.195 16.115 16.195 make_m2s 5332 9.0 0.060 0.060 13.572 13.669 make_images 5332 10.0 2.386 2.421 13.372 13.470 multiply_cannon 2666 9.0 0.431 0.433 9.863 10.180 hybrid_alltoall_any 6683 11.6 8.976 9.068 9.258 9.352 make_images_data 5332 11.0 0.078 0.081 9.176 9.265 multiply_cannon_loop 2666 10.0 0.212 0.213 8.566 8.814 fft_wrap_pw1pw2 26668 10.4 0.147 0.151 7.713 7.980 integrate_v_rspace 1338 8.0 1.092 1.095 7.922 7.944 get_2c_integrals 1 6.0 0.005 0.005 7.828 7.832 collocate_function 1328 8.0 5.496 5.565 7.499 7.694 compute_2c_integrals 1 7.0 0.007 0.008 7.239 7.239 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 7.043 7.050 mp2_eri_2c_integrate_gpw 1 9.0 2.184 2.186 7.029 7.032 scf_env_do_scf 1 3.0 0.000 0.000 6.408 6.409 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.408 6.409 mp2_ri_gpw_compute_en_comm 221 7.0 1.080 1.083 6.222 6.329 mp2_ri_gpw_compute_en_ener 1040 7.0 5.663 5.669 5.663 5.669 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.619 3.664 5.523 5.582 grid_integrate_task_list 1338 9.0 5.458 5.481 5.458 5.481 qs_scf_new_mos 10 5.0 0.000 0.000 4.699 4.707 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.390 4.666 multiply_cannon_multrec 2676 11.0 1.993 2.324 4.230 4.584 mp_sendrecv_dm3 442 8.0 4.027 4.133 4.027 4.133 pw_gpu_r3dc1d_3d 13282 12.2 3.751 3.971 3.751 3.971 eigensolver 11 5.8 0.002 0.002 3.302 3.304 potential_pw2rs 2666 10.0 0.108 0.109 2.761 2.809 pw_gpu_c1dr3d_3d 13280 12.7 2.677 2.728 2.677 2.728 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.610 2.611 cp_fm_diag_elpa_base 11 7.8 2.515 2.535 2.608 2.609 replicate_iaK_2intgroup 1 6.0 2.247 2.265 2.391 2.410 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.359 2.387 collocate_single_gaussian 1328 10.0 0.101 0.101 2.298 2.361 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.348 2.355 fill_local_i_aL 884 7.5 2.296 2.300 2.296 2.300 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.203 2.259 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.974, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=58.557, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.115, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.167, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.976, 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=5.663, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.496, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.083 211.095 211.096 qs_energies 1 2.0 0.000 0.000 209.953 209.954 scf_env_do_scf 1 3.0 0.000 0.000 196.206 196.206 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 196.206 196.206 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.304 107.313 rebuild_ks_matrix 15 6.0 0.000 0.000 107.090 107.099 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 107.090 107.099 qs_vxc_create 15 8.0 0.038 0.075 63.421 63.461 qs_scf_new_mos 15 5.0 0.000 0.001 56.446 56.472 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 55.731 55.742 calculate_dispersion_nonloc 15 9.0 11.406 11.432 54.418 54.423 eigensolver 15 6.0 0.002 0.002 46.334 46.364 sum_up_and_integrate 15 8.0 0.000 0.000 42.092 42.126 integrate_v_rspace 15 9.0 0.050 0.050 42.067 42.101 grid_integrate_task_list 15 10.0 34.464 34.473 34.464 34.473 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.684 29.685 calculate_rho_elec 16 6.0 0.191 0.191 29.684 29.684 pw_gpu_c1dr3d_3d_ps 585 12.1 5.956 6.132 29.183 29.207 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.817 28.827 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.083 28.084 cp_fm_diag_elpa_base 15 8.0 26.140 26.767 28.077 28.081 pw_gpu_r3dc1d_3d_ps 501 11.9 5.224 5.594 26.514 26.526 grid_collocate_task_list 16 7.0 17.473 17.483 17.473 17.483 cp_fm_cholesky_restore 45 7.0 16.198 16.985 16.198 16.985 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.901 13.983 density_rs2pw 16 7.0 0.002 0.002 12.003 12.022 mp_alltoall_z22v 1086 14.0 9.981 10.517 9.981 10.517 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.312 10.312 vdW_energy 15 10.0 10.029 10.067 10.029 10.067 pw_gpu_ffc 585 13.1 9.471 9.499 9.471 9.499 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.987 8.998 xc_vxc_pw_create 15 9.0 0.194 0.195 8.966 8.968 pw_gpu_cff 501 12.9 8.944 8.961 8.944 8.961 potential_pw2rs 15 10.0 0.007 0.007 7.552 7.596 pw_gpu_sf 585 13.1 7.206 7.218 7.206 7.218 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.040 7.092 pw_gpu_fg 501 12.9 6.860 6.868 6.860 6.868 x_to_yz 585 13.1 1.074 1.079 6.516 6.685 dbcsr_complete_redistribute 46 8.3 1.786 1.790 5.917 6.010 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.905 5.909 yz_to_x 501 12.9 0.889 0.896 5.429 5.785 cp_fm_uplo_to_full 30 8.0 3.988 5.368 3.988 5.368 xc_pw_derive 90 11.0 0.001 0.001 5.277 5.281 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.201 5.210 build_core_ppnl 1 5.0 5.132 5.166 5.132 5.166 gspace_mixing 14 5.0 0.136 0.136 4.391 4.391 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.095, 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=105.414, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.464, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.14, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.473, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.198, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.406, 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 2.276 2.388 173.396 173.396 qs_energies 1 2.0 0.000 0.000 170.920 170.920 ls_scf 1 3.0 0.000 0.000 163.527 163.530 ls_scf_main 1 4.0 0.000 0.001 151.144 151.144 density_matrix_trs4 5 5.0 0.004 0.004 120.949 121.039 dbcsr_multiply_generic 95 6.2 0.177 0.177 104.733 104.824 multiply_cannon 95 7.2 1.911 1.950 74.069 74.535 multiply_cannon_loop 95 8.2 0.182 0.183 62.090 62.620 multiply_cannon_multrec 190 9.2 47.670 48.265 53.345 53.905 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.165 28.253 make_m2s 190 7.2 0.016 0.016 25.549 25.647 make_images 190 8.2 5.725 5.830 24.964 25.061 matrix_ls_to_qs 5 6.0 0.000 0.000 18.753 18.841 dbcsr_complete_redistribute 11 7.5 11.456 11.457 16.095 16.154 matrix_decluster 5 7.0 0.000 0.000 14.668 14.721 arnoldi_extremal 6 6.2 0.000 0.000 12.273 12.274 arnoldi_normal_ev 6 7.2 0.005 0.005 12.273 12.274 build_subspace 12 8.2 0.034 0.034 12.017 12.017 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.436 11.436 rebuild_ks_matrix 6 7.2 0.000 0.000 10.974 10.976 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.974 10.976 dbcsr_matrix_vector_mult 310 9.0 0.083 0.085 10.870 10.886 build_dftb_coulomb 6 9.2 0.845 0.849 10.657 10.659 ls_scf_init_scf 1 4.0 0.000 0.000 10.535 10.536 make_images_data 190 9.2 0.007 0.007 10.364 10.391 dbcsr_matrix_vector_mult_local 310 10.0 10.342 10.357 10.346 10.361 hybrid_alltoall_any 201 10.0 6.797 7.012 9.971 9.995 tb_ewald_overlap 6 10.2 9.384 9.554 9.384 9.554 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.469 8.475 calculate_norms 380 9.2 8.193 8.208 8.193 8.208 dbcsr_finalize 277 7.6 0.105 0.109 7.982 8.115 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.683 7.684 dbcsr_merge_all 247 8.6 1.551 1.643 7.338 7.457 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.329 7.329 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.727 6.728 build_neighbor_lists_sab_tbe 1 5.0 6.522 6.530 6.522 6.530 setup_rec_index_2d 190 8.2 5.434 5.472 5.434 5.472 dbcsr_copy 443 8.0 0.926 0.988 5.024 5.050 dbcsr_special_finalize 285 9.2 0.005 0.005 5.014 5.016 dbcsr_sort_indices 643 10.1 4.831 4.832 4.831 4.832 dbcsr_dot 66 6.3 4.238 4.388 4.669 4.756 dbcsr_data_new 3509 9.3 4.649 4.707 4.649 4.707 dbcsr_add_d 130 6.0 0.001 0.001 4.577 4.674 dbcsr_add_anytype 130 7.0 1.939 1.941 4.576 4.674 dbcsr_mm_accdrv_process 8119 10.0 0.462 0.534 4.534 4.593 dbcsr_copy_into_existing 5 8.0 4.085 4.120 4.085 4.120 dbcsr_mm_accdrv_process_sort 8119 11.0 4.011 4.059 4.011 4.059 tree_to_linear_d 11 10.5 3.704 3.705 3.704 3.705 mp_waitall_1 2666 10.6 3.472 3.702 3.472 3.702 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.586 3.606 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.585 3.606 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.553 3.573 dbcsr_mm_accdrv_init 95 11.2 0.170 0.195 3.553 3.573 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=173.396, 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=86.35099999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.67, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.456, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.342, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.384, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.193, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 51.634 51.634 lib_test 1 2.0 0.000 0.000 51.625 51.628 dbcsr_run_tests 3 3.0 0.000 0.000 51.624 51.627 test_multiplies_multiproc 3 4.0 0.001 0.001 39.897 39.983 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.810 30.817 multiply_cannon 9 6.0 0.284 0.371 20.271 20.855 multiply_cannon_loop 9 7.0 0.003 0.003 18.777 19.229 multiply_cannon_multrec 18 8.0 9.953 10.414 17.491 17.931 dbcsr_make_random_matrix 9 4.0 8.154 8.217 11.584 11.671 dbcsr_finalize 27 5.7 0.001 0.001 7.769 7.795 dbcsr_merge_all 18 6.5 3.839 3.844 7.648 7.677 dbcsr_mm_accdrv_process 8199 9.0 1.509 1.752 7.312 7.335 dbcsr_redistribute 9 5.0 3.753 3.772 6.311 6.312 make_m2s 18 6.0 0.001 0.001 5.342 5.343 make_images 18 7.0 0.382 0.390 5.306 5.308 dbcsr_mm_accdrv_process_sort 8199 10.0 4.979 4.992 4.979 4.992 make_images_data 18 8.0 0.001 0.001 3.128 3.139 hybrid_alltoall_any 18 9.0 2.569 2.583 3.075 3.083 mp_alltoall_d11v 27 6.0 2.253 2.259 2.253 2.259 tree_to_linear_d 9 7.0 1.958 1.978 1.958 1.978 dbcsr_data_copy_aa2 18 7.5 1.705 1.716 1.705 1.716 dbcsr_data_release 507 7.7 1.540 1.549 1.540 1.549 mp_sum_l 61 4.9 0.593 1.174 0.593 1.174 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.592 1.173 dbcsr_data_new 354 7.4 1.024 1.148 1.024 1.148 dbcsr_checksum 6 5.0 1.073 1.078 1.086 1.086 jit_kernel_multiply 5 10.0 0.823 1.056 0.823 1.056 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.634, 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=20.956, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.953, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.154, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.979, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.839, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.753, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.047 218.431 218.431 qs_mol_dyn_low 1 2.0 0.005 0.005 216.752 216.787 qs_forces 6 3.8 0.001 0.001 134.270 134.270 qs_energies 6 4.8 0.001 0.001 126.579 126.579 scf_env_do_scf 6 5.8 0.000 0.000 119.440 119.441 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 111.934 111.934 velocity_verlet 5 3.0 0.003 0.003 105.301 105.355 rebuild_ks_matrix 119 8.1 0.001 0.001 92.545 92.546 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 92.544 92.545 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.324 87.324 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 72.830 72.877 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.826 69.851 qs_vxc_create 119 10.1 0.004 0.004 58.573 58.575 xc_vxc_pw_create 119 11.1 1.636 1.636 58.570 58.571 qmmm_el_coupling 6 3.8 0.000 0.000 44.117 44.120 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 44.111 44.114 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.187 42.641 xc_pw_derive 714 13.1 0.010 0.010 40.770 40.826 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.930 10.974 39.087 39.207 qmmm_elec_gaussian_low_G 6 6.8 37.057 37.522 37.057 37.522 qmmm_forces 6 3.8 0.002 0.002 35.330 35.330 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 34.805 34.945 pw_gpu_r3dc1d_3d_ps 964 14.0 9.847 9.877 33.686 33.760 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.334 33.469 xc_rho_set_and_dset_create 119 12.1 2.611 2.619 29.267 29.271 qmmm_forces_gaussian_low_G 6 6.8 27.894 28.015 27.894 28.015 xc_pw_divergence 119 12.1 0.006 0.006 27.249 27.256 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.408 24.651 calculate_rho_elec 119 8.3 1.197 1.197 24.407 24.650 mp_alltoall_z22v 2059 16.4 18.721 18.919 18.721 18.919 density_rs2pw 119 9.3 0.009 0.009 17.976 18.265 sum_up_and_integrate 119 10.1 0.003 0.003 16.782 16.820 integrate_v_rspace 119 11.1 0.022 0.023 16.584 16.622 x_to_yz 1095 15.8 2.383 2.403 12.546 12.668 dbcsr_multiply_generic 2598 12.3 0.107 0.109 11.650 11.803 potential_pw2rs 119 12.1 0.036 0.036 10.806 10.808 yz_to_x 964 15.0 1.832 1.835 10.391 10.484 multiply_cannon 2598 13.3 0.244 0.246 9.890 10.175 qs_ks_ddapc 119 10.1 0.003 0.003 9.719 9.735 multiply_cannon_loop 2598 14.3 0.275 0.279 9.356 9.639 pw_gpu_sf 1095 15.8 8.820 8.829 8.820 8.829 pw_gpu_fg 964 15.0 8.442 8.609 8.442 8.609 init_scf_loop 6 6.8 0.000 0.000 7.503 7.503 qs_scf_new_mos 113 7.2 0.001 0.001 7.213 7.213 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.211 7.212 multiply_cannon_multrec 5196 15.3 3.213 3.233 6.917 6.947 ot_scf_mini 113 9.2 0.002 0.002 6.916 6.918 pw_gpu_ffc 1095 15.8 6.773 6.805 6.773 6.805 grid_integrate_task_list 119 12.1 5.756 5.796 5.756 5.796 xc_functional_eval 238 13.1 0.003 0.003 5.628 5.632 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.440 5.454 qmmm_forces_with_gaussian_LG 6 7.8 5.440 5.454 5.440 5.454 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.253 5.254 grid_collocate_task_list 119 9.3 5.192 5.233 5.192 5.233 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.130 5.141 qmmm_elec_with_gaussian_LG 6 7.8 5.130 5.141 5.130 5.141 pw_gpu_cff 964 15.0 4.937 4.966 4.937 4.966 pw_poisson_solve 125 9.9 0.004 0.004 4.938 4.940 ot_mini 113 10.2 0.001 0.001 4.827 4.828 init_scf_run 6 5.8 0.000 0.000 4.825 4.825 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.825 4.825 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=218.431, 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=113.98200000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.057, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.894, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.721, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.93, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.847, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 201bb08fc85e ---> 802bfa5dc1bd Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9c828967ed54 ---> Removed intermediate container 9c828967ed54 ---> 675ba6f7224c Step 46/46 : ENTRYPOINT [] ---> Running in ac334cf6fcd7 ---> Removed intermediate container ac334cf6fcd7 ---> fb5513683c48 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built fb5513683c48 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: 2026-07-09 07:48:53+00:00