StartDate: 2026-06-25 07:12:59+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: e8f5963d8d9756c28e9b1bdcea9f5de5f5f3d25f CommitTime: 2026-06-25 00:08:30 +0200 CommitAuthor: Frederick Stein CommitSubject: Remove the single-precision option for full matrices (#5448) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=e8f5963d8d9756c28e9b1bdcea9f5de5f5f3d25f SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 420.9MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: Waiting 5a2aba542b08: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 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/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/build_utils/fypp ./scripts/ ---> Using cache ---> b2d99e681d8f Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ce12c0935545 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> b9e967528d5b Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> b5376df0de36 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> e9515a52c5ae Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 60b3529ab43b Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> b43203732031 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 75f01a83d1cb Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 350d4defbd51 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 74fdb510c219 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> cc6012dcbde5 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 4f217b177a5e Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 9c5ce8476bad Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 981aed4d5569 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 10019a74c16b Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 2eb757d46249 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 92d271fc456e Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 0045cadf4773 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 08c6a65b27c5 ==================== 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 123.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 23.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 08c6a65b27c5 ---> 664059cd8eff Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> f31d0a97a83b Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in db40265e0b79 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 39.00 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 Step sirius took 423.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container db40265e0b79 ---> 7165644e5106 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> d1a33a3ebe7c Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 252088fd9166 ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 135.00 seconds. ---> Removed intermediate container 252088fd9166 ---> d57de2afaaeb Step 33/46 : WORKDIR /opt/cp2k ---> Running in f0b9f85e7f07 ---> Removed intermediate container f0b9f85e7f07 ---> 47b806c00f1d Step 34/46 : COPY ./src ./src ---> b71958c3b9f7 Step 35/46 : COPY ./data ./data ---> 9b38fe0bd758 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 3d6970d1b53d Step 37/46 : COPY ./cmake ./cmake ---> e3f009e2615e Step 38/46 : COPY ./CMakeLists.txt . ---> fdc00c0a95e6 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 0426643c557d Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f6eaa7d338d8 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 52 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - libraries: hdf5-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - include directories: - libraries: - SpLA - include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - libraries : - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: - libraries: - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.8s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f6eaa7d338d8 ---> a810e7184792 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 1bf3b983e7c5 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 90ebc9e539ec Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 2dc071a4c369 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 2efd89ea3fe1 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 102.288 102.288 qs_mol_dyn_low 1 2.0 0.004 0.004 101.869 101.871 qs_forces 11 3.9 0.002 0.002 101.819 101.819 qs_energies 11 4.9 0.001 0.001 91.009 91.012 scf_env_do_scf 11 5.9 0.001 0.001 75.131 75.132 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 62.992 62.992 velocity_verlet 10 3.0 0.002 0.002 61.918 61.935 rebuild_ks_matrix 119 8.3 0.001 0.001 28.349 28.350 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.019 28.348 28.349 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.341 26.343 dbcsr_multiply_generic 2286 12.5 0.147 0.149 25.572 25.623 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.939 22.962 calculate_rho_elec 119 8.7 0.852 0.860 22.938 22.962 qs_scf_new_mos 108 7.5 0.001 0.001 20.900 20.918 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.899 20.917 ot_scf_mini 108 9.5 0.003 0.003 18.943 18.945 fft_wrap_pw1pw2 1201 11.6 0.022 0.022 16.638 16.667 sum_up_and_integrate 119 10.3 0.003 0.003 15.629 15.707 integrate_v_rspace 119 11.3 0.345 0.349 15.536 15.614 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.339 14.371 multiply_cannon 2286 13.5 0.338 0.342 12.658 12.730 init_scf_loop 11 6.9 0.000 0.000 12.059 12.059 multiply_cannon_loop 2286 14.5 0.264 0.264 11.542 11.576 make_m2s 4572 13.5 0.045 0.045 11.274 11.317 grid_collocate_task_list 119 9.7 11.243 11.313 11.243 11.313 make_images 4572 14.5 1.170 1.210 11.099 11.142 ot_mini 108 10.5 0.001 0.001 10.953 10.955 density_rs2pw 119 9.7 0.008 0.008 10.809 10.924 grid_integrate_task_list 119 12.3 8.743 8.825 8.743 8.825 pw_gpu_r3dc1d_3d_ps 606 13.1 2.353 2.359 8.524 8.524 pw_gpu_c1dr3d_3d_ps 595 14.2 2.244 2.262 8.086 8.116 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.577 7.716 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.630 7.630 init_scf_run 11 5.9 0.000 0.000 7.603 7.603 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.602 7.602 prepare_preconditioner 11 7.9 0.000 0.000 7.335 7.337 make_preconditioner 11 8.9 0.000 0.000 7.335 7.337 hybrid_alltoall_any 4725 16.4 4.894 4.966 6.761 6.782 make_images_data 4572 15.5 0.055 0.056 6.645 6.676 qs_ot_get_derivative 108 11.5 0.002 0.002 6.607 6.608 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.201 6.459 potential_pw2rs 119 12.3 0.036 0.036 6.448 6.448 multiply_cannon_multrec 4572 15.5 2.034 2.050 6.170 6.202 ot_diis_step 108 11.5 0.006 0.006 4.324 4.324 mp_alltoall_z22v 1201 15.6 4.157 4.197 4.157 4.197 wfi_extrapolate 11 7.9 0.001 0.001 4.006 4.006 build_core_ppl_forces 11 5.9 3.819 3.936 3.819 3.936 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.829 3.917 mp_waitall_1 64495 16.9 3.692 3.817 3.692 3.817 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.792 3.796 apply_single 119 13.6 0.001 0.001 3.792 3.795 dbcsr_mm_accdrv_process 9594 16.2 0.626 0.643 3.751 3.755 dbcsr_complete_redistribute 329 12.2 1.210 1.211 3.245 3.487 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.427 3.433 calculate_dm_sparse 119 9.5 0.001 0.001 3.343 3.365 qs_ot_get_p 119 10.4 0.001 0.001 3.276 3.276 multiply_cannon_sync_h2d 4572 15.5 3.072 3.096 3.072 3.096 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.086 3.086 transfer_rs2pw 487 10.6 0.008 0.008 2.685 2.867 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.697 2.698 pw_poisson_solve 119 10.3 0.003 0.003 2.636 2.636 yz_to_x 606 14.1 0.464 0.467 2.582 2.605 qs_create_task_list 11 7.9 0.000 0.000 2.508 2.591 generate_qs_task_list 11 8.9 1.129 1.144 2.508 2.591 jit_kernel_multiply 12 15.8 2.551 2.569 2.551 2.569 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.556 2.569 x_to_yz 595 15.2 0.497 0.501 2.536 2.546 transfer_rs2pw_140 130 11.5 1.598 1.611 2.250 2.441 calculate_first_density_matrix 1 7.0 0.000 0.000 2.302 2.303 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.284 2.285 cp_fm_cholesky_invert 11 10.9 2.273 2.273 2.273 2.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.182 2.183 pw_gpu_fg 606 14.1 2.170 2.175 2.170 2.175 qs_ot_p2m_diag 50 11.0 0.083 0.084 2.108 2.109 dbcsr_special_finalize 6858 15.5 0.040 0.040 2.050 2.054 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.288, 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=69.43199999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.243, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.743, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.894, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.157, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.819, 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 0.026 0.027 96.011 96.011 qs_mol_dyn_low 1 2.0 0.004 0.004 95.592 95.595 qs_forces 11 3.9 0.002 0.002 95.547 95.547 qs_energies 11 4.9 0.001 0.001 84.662 84.663 scf_env_do_scf 11 5.9 0.001 0.001 68.096 68.096 velocity_verlet 10 3.0 0.001 0.002 59.853 59.870 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 55.622 55.622 rebuild_ks_matrix 107 8.3 0.001 0.001 26.257 26.258 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 26.256 26.257 qs_ks_update_qs_env 107 7.6 0.001 0.001 24.096 24.098 dbcsr_multiply_generic 1966 12.4 0.128 0.129 23.938 23.986 qs_rho_update_rho_low 107 7.7 0.001 0.001 19.513 19.530 calculate_rho_elec 107 8.7 0.769 0.772 19.512 19.530 qs_scf_new_mos 96 7.5 0.001 0.001 19.101 19.102 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.100 19.102 ot_scf_mini 96 9.5 0.003 0.003 17.390 17.392 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.142 15.175 sum_up_and_integrate 107 10.3 0.002 0.002 14.618 14.661 integrate_v_rspace 107 11.3 0.314 0.314 14.533 14.577 fft_wrap_pw1pw2_140 439 12.2 0.002 0.003 13.027 13.073 init_scf_loop 11 6.9 0.000 0.000 12.394 12.394 multiply_cannon 1966 13.4 0.291 0.293 11.739 12.063 make_m2s 3932 13.4 0.039 0.040 10.747 11.075 make_images 3932 14.4 1.140 1.274 10.590 10.918 multiply_cannon_loop 1966 14.4 0.224 0.225 10.533 10.544 ot_mini 96 10.5 0.001 0.001 10.145 10.147 density_rs2pw 107 9.7 0.007 0.007 9.904 10.040 grid_collocate_task_list 107 9.7 8.811 8.915 8.811 8.915 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.522 8.522 grid_integrate_task_list 107 12.3 8.422 8.466 8.422 8.466 pw_gpu_r3dc1d_3d_ps 546 13.1 2.216 2.326 7.846 7.847 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.653 7.735 prepare_preconditioner 11 7.9 0.000 0.000 7.635 7.640 make_preconditioner 11 8.9 0.000 0.000 7.635 7.640 init_scf_run 11 5.9 0.000 0.000 7.401 7.401 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.401 7.401 pw_gpu_c1dr3d_3d_ps 535 14.2 2.014 2.031 7.271 7.302 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.455 6.720 hybrid_alltoall_any 4079 16.3 4.558 4.836 6.534 6.539 make_images_data 3932 15.4 0.048 0.049 6.357 6.358 qs_ot_get_derivative 96 11.5 0.001 0.001 5.967 5.970 potential_pw2rs 107 12.3 0.032 0.032 5.796 5.796 multiply_cannon_multrec 3932 15.4 1.774 1.785 5.713 5.717 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.279 4.450 ot_diis_step 96 11.5 0.005 0.005 4.158 4.158 mp_alltoall_z22v 1081 15.6 3.837 3.968 3.837 3.968 build_core_ppl_forces 11 5.9 3.866 3.939 3.866 3.939 wfi_extrapolate 11 7.9 0.001 0.001 3.864 3.864 mp_waitall_1 55487 16.8 3.545 3.861 3.545 3.861 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.805 3.848 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.817 3.819 apply_single 107 13.6 0.001 0.001 3.816 3.819 dbcsr_complete_redistribute 317 12.2 1.240 1.263 3.430 3.680 dbcsr_mm_accdrv_process 8450 16.1 0.282 0.287 3.598 3.602 qs_create_task_list 11 7.9 0.000 0.000 3.395 3.519 generate_qs_task_list 11 8.9 1.434 1.447 3.395 3.519 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.131 3.132 calculate_dm_sparse 107 9.5 0.001 0.001 3.066 3.069 qs_ot_get_p 107 10.4 0.001 0.001 2.859 2.859 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.789 2.815 multiply_cannon_sync_h2d 3932 15.4 2.772 2.802 2.772 2.802 jit_kernel_multiply 13 15.9 2.798 2.799 2.798 2.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.669 2.670 transfer_rs2pw 439 10.6 0.007 0.007 2.427 2.597 yz_to_x 546 14.1 0.413 0.418 2.414 2.526 pw_poisson_solve 107 10.3 0.002 0.003 2.372 2.373 x_to_yz 535 15.2 0.445 0.449 2.280 2.292 cp_fm_cholesky_invert 11 10.9 2.273 2.273 2.273 2.273 calculate_first_density_matrix 1 7.0 0.000 0.000 2.258 2.259 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.236 2.257 transfer_rs2pw_140 118 11.5 1.446 1.464 2.036 2.217 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.161 2.161 build_core_ppl 11 7.9 1.969 2.006 1.969 2.006 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.719 1.978 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.960 1.963 pw_gpu_fg 546 14.1 1.926 1.931 1.926 1.931 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.011, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=66.517, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.811, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.422, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.558, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.866, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.837, 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 0.043 0.044 238.649 238.649 qs_mol_dyn_low 1 2.0 0.004 0.004 237.941 237.944 qs_forces 11 3.9 0.002 0.002 237.892 237.892 qs_energies 11 4.9 0.001 0.001 205.938 205.939 velocity_verlet 10 3.0 0.001 0.002 185.993 186.011 scf_env_do_scf 11 5.9 0.001 0.001 185.698 185.698 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 160.001 160.001 rebuild_ks_matrix 117 8.5 0.001 0.001 132.230 132.234 qs_ks_build_kohn_sham_matrix 117 9.5 0.019 0.019 132.229 132.233 qs_ks_update_qs_env 120 7.8 0.001 0.001 117.457 117.459 fft_wrap_pw1pw2 2000 12.9 0.043 0.044 68.781 68.799 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.205 65.215 qs_vxc_create 117 10.5 0.004 0.004 65.117 65.124 xc_vxc_pw_create 117 11.5 1.438 1.451 65.114 65.121 sum_up_and_integrate 117 10.5 0.003 0.003 52.960 53.022 integrate_v_rspace 117 11.5 0.210 0.210 52.774 52.837 qs_rho_update_rho_low 117 7.9 0.001 0.001 52.036 52.045 calculate_rho_elec 117 8.9 1.196 1.199 52.035 52.044 grid_integrate_task_list 117 12.5 41.728 41.794 41.728 41.794 xc_pw_derive 702 13.5 0.009 0.009 38.313 38.352 xc_rho_set_and_dset_create 117 12.5 0.937 0.942 37.799 37.804 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.495 10.542 36.804 36.814 grid_collocate_task_list 117 9.9 32.672 32.710 32.672 32.710 pw_gpu_r3dc1d_3d_ps 947 14.5 9.489 9.503 31.923 31.950 init_scf_loop 14 6.8 0.001 0.001 25.633 25.633 xc_pw_divergence 117 12.5 0.006 0.006 25.505 25.532 density_rs2pw 117 9.9 0.009 0.009 18.143 18.186 mp_alltoall_z22v 2000 16.9 18.096 18.107 18.096 18.107 dbcsr_multiply_generic 2035 12.5 0.140 0.141 17.729 17.804 xc_functional_eval 117 13.5 0.002 0.002 16.940 16.948 pbe_lda_eval 117 14.5 16.938 16.946 16.938 16.946 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.129 16.416 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.532 15.532 qs_scf_new_mos 106 7.8 0.001 0.001 13.125 13.128 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.124 13.127 x_to_yz 1053 16.2 2.483 2.485 12.037 12.079 ot_scf_mini 106 9.8 0.003 0.003 11.743 11.745 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.052 11.052 potential_pw2rs 117 12.5 0.057 0.057 10.836 10.840 yz_to_x 947 15.5 1.814 1.814 10.356 10.410 multiply_cannon 2035 13.5 0.299 0.302 8.860 8.873 init_scf_run 11 5.9 0.000 0.000 8.715 8.715 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.714 8.714 build_core_ppl_forces 11 5.9 8.224 8.418 8.224 8.418 pw_gpu_sf 1053 16.2 8.334 8.345 8.334 8.345 prepare_preconditioner 14 7.8 0.000 0.000 8.281 8.286 make_preconditioner 14 8.8 0.000 0.000 8.281 8.286 multiply_cannon_loop 2035 14.5 0.237 0.240 7.878 7.888 pw_gpu_fg 947 15.5 7.405 7.426 7.405 7.426 make_m2s 4070 13.5 0.044 0.044 7.396 7.398 make_images 4070 14.5 0.973 0.980 7.218 7.219 ot_mini 106 10.8 0.001 0.001 7.134 7.135 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.968 7.010 wfi_extrapolate 11 7.9 0.001 0.001 6.080 6.080 pw_gpu_ffc 1053 16.2 5.920 5.948 5.920 5.948 build_kinetic_matrix_low 22 6.9 4.967 5.023 5.056 5.111 build_overlap_matrix_low 22 6.9 4.917 4.949 4.992 5.024 pw_poisson_solve 117 10.5 0.003 0.003 4.669 4.679 pw_gpu_cff 947 15.5 4.613 4.620 4.613 4.620 qs_ot_get_derivative 106 11.8 0.002 0.002 4.419 4.420 transfer_rs2pw 479 10.8 0.009 0.009 4.291 4.379 multiply_cannon_multrec 4070 15.5 1.717 1.729 4.115 4.126 make_full_single_inverse 14 9.8 0.002 0.002 4.119 4.121 pw_derive 1053 13.8 4.048 4.053 4.048 4.053 make_images_data 4070 15.5 0.051 0.051 3.895 3.911 hybrid_alltoall_any 4213 16.4 2.742 2.744 3.893 3.906 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.736 3.775 transfer_rs2pw_200 128 11.7 2.613 2.646 3.575 3.670 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.432 3.581 mp_waitall_1 57459 16.9 3.284 3.304 3.284 3.304 build_core_ppl 11 7.9 3.194 3.218 3.194 3.218 transfer_pw2rs 479 13.4 0.005 0.006 3.041 3.042 ot_diis_step 106 11.8 0.005 0.005 2.694 2.694 pw_copy 1755 13.0 2.674 2.686 2.674 2.686 fft_wrap_pw1pw2_70 234 13.2 0.001 0.002 2.602 2.637 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.568 2.569 dbcsr_sym_matrix_vector_mult 1269 12.5 0.035 0.035 2.541 2.542 transfer_pw2rs_200 128 14.1 1.587 1.590 2.440 2.445 qs_create_task_list 11 7.9 0.000 0.000 2.399 2.401 generate_qs_task_list 11 8.9 1.339 1.344 2.399 2.401 gev_build_subspace 23 11.5 0.010 0.010 2.364 2.364 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.323 2.328 apply_single 120 13.8 0.001 0.001 2.322 2.328 dbcsr_complete_redistribute 323 11.8 0.874 0.913 2.120 2.309 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.181 2.187 2.187 2.193 dbcsr_mm_accdrv_process 9388 16.2 0.668 0.748 2.141 2.143 pw_poisson_set 118 11.5 0.005 0.005 2.121 2.131 calculate_dm_sparse 117 9.7 0.001 0.001 2.050 2.053 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.956 1.958 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.882 1.884 multiply_cannon_sync_h2d 4070 15.5 1.771 1.830 1.771 1.830 pw_integral_ab_c1d_c1d_gs 117 11.5 1.776 1.777 1.799 1.806 qs_ot_get_p 120 10.5 0.001 0.001 1.642 1.644 pw_axpy 1170 12.0 1.589 1.590 1.589 1.590 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.455 1.512 dbcsr_special_finalize 6105 15.5 0.034 0.034 1.461 1.463 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.271 1.416 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.406 1.407 dbcsr_merge_single_wm 4070 16.5 0.134 0.135 1.349 1.351 calculate_rho_core 11 7.9 0.160 0.160 1.281 1.321 cp_fm_cholesky_invert 14 10.8 1.308 1.308 1.308 1.308 multiply_cannon_metrocomm1 4070 15.5 0.011 0.012 1.204 1.245 mp_sendrecv_dv 479 12.8 1.180 1.235 1.180 1.235 dbcsr_dot 1125 12.2 1.128 1.136 1.195 1.204 calculate_first_density_matrix 1 7.0 0.000 0.000 1.095 1.095 jit_kernel_multiply 12 15.0 0.983 1.064 0.983 1.064 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.974 1.024 dbcsr_sort_data 4070 17.5 0.944 0.946 0.944 0.946 dbcsr_finalize 4628 13.9 0.060 0.060 0.889 0.934 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.899 0.901 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.729 0.875 dbcsr_merge_all 4098 15.1 0.179 0.180 0.782 0.826 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.799 0.799 dbcsr_copy 7812 13.3 0.198 0.198 0.782 0.786 build_core_ppnl_forces 11 5.9 0.768 0.785 0.768 0.785 qs_ot_p2m_diag 19 11.0 0.034 0.035 0.772 0.773 mp_alltoall_d11v 1899 13.8 0.748 0.767 0.748 0.767 mp_sum_d 3821 11.6 0.499 0.758 0.499 0.758 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.757 0.758 calculate_ptrace_kp 234 9.5 0.001 0.001 0.756 0.758 grid_create_task_list 11 9.9 0.739 0.754 0.739 0.754 cp_fm_cholesky_decompose 28 10.5 0.682 0.733 0.682 0.733 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.677 0.682 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.652 0.652 cp_fm_uplo_to_full 47 13.4 0.498 0.650 0.498 0.650 make_images_pack 4070 15.5 0.620 0.624 0.634 0.638 qs_init_subsys 1 2.0 0.001 0.001 0.626 0.626 qs_env_setup 1 3.0 0.000 0.000 0.619 0.619 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.618 0.619 pw_env_rebuild 1 5.0 0.000 0.000 0.618 0.619 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.617 0.617 cp_fm_diag_elpa_base 19 14.0 0.608 0.610 0.617 0.617 calculate_ecore_overlap 22 5.9 0.001 0.001 0.325 0.617 pw_grid_setup 4 6.0 0.000 0.000 0.593 0.594 pw_grid_setup_internal 4 7.0 0.007 0.007 0.582 0.583 transfer_rs2pw_70 117 11.9 0.384 0.384 0.554 0.559 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.537 0.538 pw_zero 585 13.0 0.532 0.535 0.532 0.535 dbcsr_copy_into_existing 22 7.9 0.531 0.535 0.531 0.535 make_basis_sm 14 9.3 0.001 0.001 0.529 0.530 acc_transpose_blocks 4070 15.5 0.023 0.023 0.501 0.502 dbcsr_mm_accdrv_process_sort 9388 17.2 0.490 0.493 0.490 0.493 transfer_pw2rs_70 117 14.5 0.307 0.307 0.466 0.470 pw_grid_sort 4 8.0 0.343 0.345 0.464 0.467 dbcsr_sort_indices 10929 16.5 0.426 0.428 0.426 0.428 ot_scf_init 14 7.8 0.002 0.002 0.389 0.392 compute_matrix_w 11 5.9 0.000 0.000 0.387 0.389 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.387 0.389 dbcsr_data_copy_aa2 2343 15.5 0.373 0.385 0.373 0.385 reorthogonalize_vectors 10 9.0 0.000 0.000 0.381 0.381 mp_sum_l 6134 13.5 0.328 0.380 0.328 0.380 parallel_gemm_fm_cosma 96 8.9 0.363 0.365 0.363 0.365 dbcsr_desymmetrize_deep 143 11.8 0.093 0.094 0.340 0.340 mp_alltoall_i22 633 13.6 0.199 0.339 0.199 0.339 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.217 0.220 0.334 0.337 dbcsr_add_d 1795 13.1 0.003 0.003 0.314 0.315 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.312 0.312 dbcsr_add_anytype 1795 14.1 0.168 0.170 0.311 0.312 distribute_tasks 11 9.9 0.306 0.311 0.306 0.311 integrate_v_core_rspace 11 7.9 0.067 0.067 0.292 0.296 pw_scale 468 12.0 0.293 0.296 0.293 0.296 setup_rec_index_2d 4070 14.5 0.278 0.281 0.278 0.281 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.257 0.259 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.254 0.258 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.252 0.254 pw_multiply_with 117 11.5 0.251 0.254 0.251 0.254 dbcsr_make_untransposed_blocks 2481 13.4 0.234 0.238 0.246 0.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=238.649, 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=118.72, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=41.728, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=32.672, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.096, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=16.938, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.495, 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 0.189 0.190 892.421 892.422 qs_mol_dyn_low 1 2.0 0.004 0.004 890.215 890.217 qs_forces 11 3.9 0.002 0.002 890.167 890.167 qs_energies 11 4.9 0.001 0.001 809.643 809.643 scf_env_do_scf 11 5.9 0.001 0.002 772.384 772.384 velocity_verlet 10 3.0 0.001 0.002 707.094 707.111 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 692.773 692.773 rebuild_ks_matrix 117 8.5 0.001 0.001 628.080 628.083 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 628.080 628.082 qs_ks_update_qs_env 119 7.8 0.001 0.001 561.385 561.389 fft_wrap_pw1pw2 3053 12.6 0.067 0.068 426.696 426.751 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 409.073 409.132 qs_vxc_create 117 10.5 0.004 0.004 380.825 380.827 xc_vxc_pw_create 117 11.5 4.548 4.548 380.821 380.823 xc_rho_set_and_dset_create 117 12.5 5.941 5.942 254.262 254.400 pw_gpu_c1dr3d_3d_ps 1521 15.1 119.240 119.751 214.281 214.298 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.235 120.242 212.329 212.370 qs_rho_update_rho_low 117 7.9 0.002 0.002 210.034 210.039 calculate_rho_elec 234 8.9 6.601 6.604 210.032 210.038 sum_up_and_integrate 117 10.5 0.005 0.005 194.340 194.489 integrate_v_rspace 234 11.5 0.417 0.417 193.482 193.631 xc_pw_derive 702 13.5 0.011 0.011 183.447 183.546 density_rs2pw 234 9.9 0.020 0.021 162.689 162.831 xc_functional_eval 234 13.5 0.003 0.003 152.773 152.887 libxc_lda_eval 234 14.5 152.764 152.878 152.769 152.883 xc_pw_divergence 117 12.5 0.007 0.007 120.750 120.871 grid_integrate_task_list 234 12.5 97.386 97.456 97.386 97.456 potential_pw2rs 234 12.5 0.282 0.284 95.678 95.757 init_scf_loop 13 6.8 0.001 0.001 79.547 79.548 mp_alltoall_z22v 3053 16.6 70.849 71.422 70.849 71.422 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 67.443 67.444 x_to_yz 1521 16.1 9.082 9.082 43.780 44.300 yz_to_x 1532 15.1 7.624 7.634 43.775 43.819 grid_collocate_task_list 234 9.9 40.609 40.725 40.609 40.725 transfer_rs2pw 947 10.9 0.019 0.020 35.233 35.431 pw_gpu_sf 1521 16.1 31.197 31.199 31.197 31.199 transfer_rs2pw_400 245 11.8 25.229 25.321 30.742 30.921 pw_gpu_fg 1532 15.1 30.820 30.827 30.820 30.827 transfer_pw2rs 947 13.5 0.015 0.015 28.860 28.860 transfer_pw2rs_400 245 14.3 20.574 20.604 25.641 25.645 init_scf_run 11 5.9 0.000 0.000 23.761 23.761 scf_env_initial_rho_setup 11 6.9 0.000 0.001 23.760 23.760 pw_gpu_ffc 1521 16.1 20.039 20.045 20.039 20.045 wfi_extrapolate 11 7.9 0.002 0.002 19.582 19.582 dbcsr_multiply_generic 2100 12.6 0.142 0.143 18.152 18.311 pw_gpu_cff 1532 15.1 17.354 17.358 17.354 17.358 pw_poisson_solve 117 10.5 0.003 0.004 17.184 17.188 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.889 13.921 qs_scf_new_mos 106 7.8 0.001 0.001 13.272 13.273 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.271 13.272 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 12.936 13.075 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.014 13.014 pw_derive 1053 13.8 12.121 12.122 12.121 12.122 ot_scf_mini 106 9.8 0.003 0.003 11.901 11.905 pw_copy 2223 13.1 9.042 9.049 9.042 9.049 multiply_cannon 2100 13.6 0.298 0.302 8.924 8.938 mp_waitall_1 59747 17.0 8.428 8.459 8.428 8.459 pw_integral_ab_c1d_c1d_gs 117 11.5 7.931 7.971 8.247 8.253 prepare_preconditioner 13 7.8 0.000 0.000 7.990 7.993 make_preconditioner 13 8.8 0.000 0.000 7.990 7.993 multiply_cannon_loop 2100 14.6 0.243 0.245 7.944 7.952 make_m2s 4200 13.6 0.043 0.043 7.368 7.384 make_images 4200 14.6 0.989 0.994 7.192 7.207 ot_mini 106 10.8 0.001 0.001 7.204 7.206 mp_sendrecv_dv 947 12.9 6.676 6.961 6.676 6.961 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.885 6.953 pw_poisson_set 118 11.5 0.006 0.006 6.619 6.624 build_core_ppl_forces 11 5.9 6.005 6.143 6.005 6.143 pw_axpy 1638 11.7 5.916 5.924 5.916 5.924 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.770 5.839 calculate_rho_core 11 7.9 0.427 0.428 4.911 4.985 qs_ot_get_derivative 106 11.8 0.002 0.002 4.500 4.504 build_kinetic_matrix_low 22 6.9 4.324 4.331 4.406 4.412 build_overlap_matrix_low 22 6.9 4.297 4.302 4.367 4.373 multiply_cannon_multrec 4200 15.6 1.761 1.784 4.167 4.184 hybrid_alltoall_any 4338 16.5 2.692 2.697 3.891 3.895 make_images_data 4200 15.6 0.051 0.052 3.865 3.875 make_full_single_inverse 13 9.8 0.002 0.002 3.846 3.846 transfer_rs2pw_140 234 11.9 2.859 2.866 3.791 3.824 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.391 3.526 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.805 2.853 ot_diis_step 106 11.8 0.005 0.005 2.685 2.686 transfer_pw2rs_140 234 14.5 1.678 1.682 2.597 2.600 build_core_ppl 11 7.9 2.444 2.491 2.444 2.491 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.410 2.410 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.378 2.379 dbcsr_complete_redistribute 312 11.8 0.948 0.966 2.196 2.341 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.278 2.280 apply_single 119 13.8 0.001 0.001 2.277 2.279 gev_build_subspace 22 11.5 0.009 0.009 2.218 2.218 dbcsr_mm_accdrv_process 9484 16.3 0.391 0.464 2.150 2.154 pw_zero 702 12.6 2.144 2.145 2.144 2.145 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.090 2.091 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.064 2.083 2.069 2.088 calculate_dm_sparse 117 9.7 0.001 0.001 2.032 2.035 qs_init_subsys 1 2.0 0.001 0.001 1.932 1.932 qs_env_setup 1 3.0 0.000 0.000 1.925 1.926 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.924 1.925 pw_env_rebuild 1 5.0 0.000 0.000 1.924 1.925 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.880 1.883 pw_grid_setup 4 6.0 0.000 0.000 1.861 1.862 pw_grid_setup_internal 4 7.0 0.018 0.018 1.831 1.832 multiply_cannon_sync_h2d 4200 15.6 1.779 1.814 1.779 1.814 qs_create_task_list 11 7.9 0.000 0.000 1.739 1.750 generate_qs_task_list 11 8.9 0.882 0.890 1.739 1.750 qs_ot_get_p 119 10.6 0.001 0.001 1.691 1.693 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.614 1.630 pw_grid_sort 4 8.0 1.111 1.117 1.499 1.506 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.446 1.449 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.288 1.425 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.413 1.415 dbcsr_merge_single_wm 4200 16.6 0.133 0.135 1.332 1.335 jit_kernel_multiply 13 15.2 1.260 1.333 1.260 1.333 integrate_v_core_rspace 11 7.9 0.151 0.152 1.325 1.328 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.197 1.250 cp_fm_cholesky_invert 13 10.8 1.216 1.216 1.216 1.216 mp_sum_d 3885 11.5 1.039 1.198 1.039 1.198 dbcsr_dot 1134 12.2 1.125 1.126 1.187 1.191 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.145 1.159 pw_scale 585 11.9 1.091 1.096 1.091 1.096 calculate_first_density_matrix 1 7.0 0.000 0.000 1.088 1.088 dbcsr_sort_data 4200 17.6 0.928 0.929 0.928 0.929 dbcsr_finalize 4788 14.0 0.063 0.063 0.916 0.925 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.897 0.897 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=892.421, 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=331.947, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=152.764, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.235, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=119.24, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=97.386, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=70.849, 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 0.018 0.020 110.291 110.291 qs_energies 1 2.0 0.000 0.000 109.954 109.955 mp2_main 1 3.0 0.000 0.000 101.006 101.007 mp2_gpw_main 1 4.0 0.000 0.000 99.407 99.408 rpa_ri_compute_en 1 5.0 0.000 0.000 91.374 91.375 rpa_num_int 1 6.0 0.001 0.001 91.365 91.367 dbt_total 2336 9.6 0.021 0.021 73.207 73.208 compute_mat_P_omega 1 7.0 0.002 0.002 69.097 69.097 compute_mat_P_omega_contract 10 8.0 5.066 5.108 68.802 68.816 dbt_contract 787 11.0 0.047 0.048 48.154 48.162 dbt_tas_total 1149 12.2 0.140 0.141 37.349 37.349 dbt_tas_multiply 807 12.1 0.003 0.003 36.669 36.669 dbt_tas_dbm 807 14.1 0.006 0.006 28.413 28.413 dbm_multiply 807 16.1 27.054 27.316 27.054 27.316 dbt_copy 1107 10.7 0.068 0.068 25.638 25.739 compute_mat_P_omega_calc_M_occ 250 9.0 5.089 5.092 24.107 24.108 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.180 18.496 dbt_reshape 594 11.8 7.092 7.180 17.209 17.282 compute_QP_energies 1 7.0 0.000 0.000 15.774 15.774 compute_self_energy_cubic_gw 1 8.0 0.113 0.113 15.773 15.773 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.264 15.264 dbt_tas_reserve_blocks_index 3266 14.3 0.633 0.641 10.809 10.850 dbm_reserve_blocks 3634 15.3 10.483 10.511 10.483 10.511 dbt_reserve_blocks_index 2347 13.0 0.317 0.318 9.079 9.105 dbt_crop 1042 12.0 6.636 6.709 8.913 9.052 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.050 9.050 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.878 8.925 mp_waitall_2 2656 15.9 8.388 8.455 8.388 8.455 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.022 8.022 dbt_tas_mm_2 251 15.0 0.003 0.003 7.718 7.718 dbt_communicate_buffer 594 12.8 0.012 0.012 7.555 7.612 contract_cubic_gw 21 9.0 0.000 0.000 7.490 7.490 scf_env_do_scf 1 3.0 0.000 0.000 7.465 7.465 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 7.465 7.465 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.421 5.435 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 5.302 5.324 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.330 4.395 dbt_tas_copy 511 11.5 2.469 2.478 4.322 4.389 multiply_cannon 30 9.1 0.006 0.006 4.142 4.204 multiply_cannon_loop 30 10.1 0.004 0.004 4.088 4.152 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 3.875 3.930 qs_ks_update_qs_env 17 5.0 0.000 0.000 3.844 3.899 rebuild_ks_matrix 17 6.0 0.000 0.000 3.837 3.893 multiply_cannon_multrec 60 11.1 0.228 0.233 3.567 3.623 get_2c_integrals 1 6.0 0.000 0.000 3.597 3.597 trace_sigma_gw 21 9.0 0.559 0.622 3.499 3.499 dbcsr_mm_accdrv_process 328 12.3 0.021 0.022 3.080 3.132 jit_kernel_multiply 17 11.6 3.052 3.104 3.052 3.104 mp_sync 8688 11.6 2.923 3.080 2.923 3.080 qs_scf_new_mos 17 5.0 0.000 0.000 3.053 3.054 compute_2c_integrals 1 7.0 0.000 0.000 2.833 2.833 dbt_split_copyback 70 10.6 1.106 1.206 2.611 2.714 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.217 0.224 2.359 2.501 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.445 2.450 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.437 2.437 dbm_copy 1614 15.1 2.410 2.415 2.410 2.415 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.308 2.308 compute_W_cubic_GW 10 7.0 0.003 0.003 2.251 2.255 parallel_gemm_fm_cosma 105 8.4 2.208 2.226 2.208 2.226 fill_fm_L_from_L_loc_non_block 1 9.0 2.213 2.214 2.213 2.214 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=110.291, 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=50.638, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.054, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.483, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.388, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.092, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.636, 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 0.021 212.917 212.917 qs_forces 1 2.0 0.000 0.000 212.492 212.492 rebuild_ks_matrix 7 6.6 0.000 0.000 207.745 207.745 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 207.745 207.745 hfx_ks_matrix 7 8.6 0.000 0.000 202.318 202.318 dbt_total 849 11.0 0.009 0.009 151.309 151.309 hfx_ri_update_ks 7 9.6 0.000 0.000 117.639 117.639 hfx_ri_update_ks_Pmat 7 10.6 23.275 23.420 117.634 117.634 qs_energies 1 3.0 0.000 0.000 115.372 115.372 scf_env_do_scf 1 4.0 0.000 0.000 112.709 112.709 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.667 110.667 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.085 97.085 dbt_contract 207 12.4 0.055 0.057 85.087 85.087 hfx_ri_update_forces 1 7.0 1.005 1.013 84.677 84.677 dbt_tas_total 369 13.4 0.081 0.081 68.846 68.846 dbt_tas_multiply 216 13.5 0.001 0.001 66.022 66.022 dbt_copy 423 11.8 0.047 0.048 61.201 61.571 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 59.958 59.958 init_scf_loop 2 5.0 0.000 0.000 52.749 52.749 dbt_tas_dbm 216 15.5 0.002 0.002 52.126 52.126 dbm_multiply 216 17.5 48.932 49.074 48.932 49.074 dbt_reshape 175 13.2 21.079 21.088 46.619 47.079 hfx_ri_forces_Pmat_3c 1 8.0 3.408 3.512 46.967 46.997 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.212 33.212 precalc_derivatives 1 8.0 2.060 2.091 31.854 31.856 mp_waitall_2 1022 16.5 23.431 23.637 23.431 23.637 dbt_tas_mm_2 91 16.5 0.001 0.001 22.032 22.032 dbt_communicate_buffer 175 14.2 0.005 0.005 19.730 19.913 dbt_tas_reserve_blocks_index 1323 15.4 1.679 1.683 18.873 18.931 dbt_crop 372 13.7 14.196 14.250 18.323 18.354 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.030 18.030 dbm_reserve_blocks 1491 16.3 17.821 17.881 17.821 17.881 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.677 16.954 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.918 16.918 build_3c_derivatives 3 9.0 2.642 2.703 16.730 16.771 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.167 16.167 dbt_reserve_blocks_index 889 14.5 0.639 0.640 15.220 15.427 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.936 15.136 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.810 10.822 dbt_tas_copy 248 12.5 4.874 4.950 8.937 9.003 mp_sync 2901 12.8 7.584 8.479 7.584 8.479 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.984 2.020 5.508 5.544 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.157 5.157 dbt_tas_replicate 168 15.1 2.229 2.264 4.893 4.894 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.437 4.444 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.391 4.422 dbt_tas_reserve_blocks_templat 266 13.6 0.105 0.107 4.115 4.262 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=212.917, 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=78.37899999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.932, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.431, 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=23.275, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.079, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.821, 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 0.011 103.837 103.837 qs_energies 1 2.0 0.000 0.000 103.655 103.655 mp2_main 1 3.0 0.000 0.000 94.511 94.511 mp2_gpw_main 1 4.0 0.001 0.001 94.119 94.119 mp2_ri_gpw_compute_in 1 5.0 0.555 0.564 50.647 50.659 mp2_ri_gpw_compute_en 1 5.0 0.100 0.100 43.412 43.424 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 42.554 42.558 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.859 12.911 40.820 40.821 dbcsr_multiply_generic 2666 8.0 0.163 0.164 21.294 21.538 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 20.371 20.614 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.578 16.871 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.735 0.738 16.276 16.343 local_gemm 1040 8.0 15.541 15.605 15.541 15.605 make_m2s 5332 9.0 0.056 0.057 12.286 12.449 make_images 5332 10.0 2.146 2.181 12.106 12.271 integrate_v_rspace 1338 8.0 1.018 1.023 10.174 10.384 multiply_cannon 2666 9.0 0.395 0.412 8.341 8.746 hybrid_alltoall_any 6683 11.6 8.116 8.265 8.386 8.536 make_images_data 5332 11.0 0.066 0.067 8.292 8.443 grid_integrate_task_list 1338 9.0 7.876 8.054 7.876 8.054 fft_wrap_pw1pw2 26668 10.4 0.133 0.134 7.632 7.780 multiply_cannon_loop 2666 10.0 0.193 0.195 7.261 7.657 get_2c_integrals 1 6.0 0.005 0.005 7.536 7.538 scf_env_do_scf 1 3.0 0.000 0.000 7.472 7.473 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.472 7.473 compute_2c_integrals 1 7.0 0.007 0.008 6.975 6.975 compute_2c_integrals_loop_lm 1 8.0 0.013 0.021 6.805 6.808 mp2_eri_2c_integrate_gpw 1 9.0 1.912 1.919 6.793 6.804 collocate_function 1328 8.0 4.750 4.763 6.674 6.756 mp2_ri_gpw_compute_en_comm 221 7.0 1.029 1.030 5.662 5.740 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.556 3.600 5.368 5.412 mp2_ri_gpw_compute_en_ener 1040 7.0 4.870 4.902 4.870 4.902 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.022 4.269 4.423 qs_scf_new_mos 10 5.0 0.000 0.000 4.318 4.332 multiply_cannon_multrec 2676 11.0 1.656 1.840 3.692 3.884 pw_gpu_r3dc1d_3d 13282 12.2 3.740 3.819 3.740 3.819 mp_sendrecv_dm3 442 8.0 3.615 3.684 3.615 3.684 eigensolver 11 5.8 0.001 0.001 3.017 3.021 potential_pw2rs 2666 10.0 0.099 0.099 2.730 2.798 pw_gpu_c1dr3d_3d 13280 12.7 2.723 2.790 2.723 2.790 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.019 2.464 2.470 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.394 2.394 cp_fm_diag_elpa_base 11 7.8 2.313 2.330 2.392 2.393 collocate_single_gaussian 1328 10.0 0.090 0.092 2.336 2.371 qs_ks_update_qs_env 10 5.0 0.000 0.000 2.292 2.306 rebuild_ks_matrix 10 6.0 0.000 0.000 2.277 2.290 qs_ks_build_kohn_sham_matrix 10 7.0 0.001 0.001 2.277 2.290 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.229 2.276 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.228 2.244 replicate_iaK_2intgroup 1 6.0 2.066 2.066 2.205 2.206 fill_local_i_aL 884 7.5 2.171 2.188 2.171 2.188 sum_up_and_integrate 10 8.0 0.000 0.000 2.100 2.114 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.837, 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=54.575, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.541, 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=12.859, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.116, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.876, 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=4.87, 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 0.080 257.587 257.587 qs_energies 1 2.0 0.000 0.000 256.487 256.487 scf_env_do_scf 1 3.0 0.000 0.000 243.159 243.159 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 243.158 243.159 qs_ks_update_qs_env 15 5.0 0.000 0.000 160.005 160.041 rebuild_ks_matrix 15 6.0 0.000 0.000 159.807 159.842 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 159.806 159.842 sum_up_and_integrate 15 8.0 0.000 0.000 98.591 98.606 integrate_v_rspace 15 9.0 0.047 0.047 98.565 98.581 grid_integrate_task_list 15 10.0 91.653 91.689 91.653 91.689 qs_vxc_create 15 8.0 0.043 0.085 59.721 59.743 qs_scf_new_mos 15 5.0 0.000 0.000 53.624 53.666 fft_wrap_pw1pw2 1086 10.0 0.026 0.027 52.209 52.224 calculate_dispersion_nonloc 15 9.0 10.708 10.748 51.310 51.332 eigensolver 15 6.0 0.002 0.002 43.657 43.746 qs_rho_update_rho_low 16 5.0 0.000 0.000 27.659 27.660 calculate_rho_elec 16 6.0 0.173 0.174 27.659 27.660 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.464 27.492 pw_gpu_c1dr3d_3d_ps 585 12.1 5.606 5.637 27.254 27.306 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.580 26.585 cp_fm_diag_elpa_base 15 8.0 24.722 25.309 26.575 26.575 pw_gpu_r3dc1d_3d_ps 501 11.9 5.069 5.192 24.922 24.990 grid_collocate_task_list 16 7.0 16.485 16.513 16.485 16.513 cp_fm_cholesky_restore 45 7.0 15.133 15.868 15.133 15.868 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.069 13.102 density_rs2pw 16 7.0 0.002 0.002 10.986 11.025 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.437 9.437 vdW_energy 15 10.0 9.271 9.312 9.271 9.312 mp_alltoall_z22v 1086 14.0 9.148 9.178 9.148 9.178 pw_gpu_ffc 585 13.1 8.729 8.731 8.729 8.731 xc_vxc_pw_create 15 9.0 0.176 0.178 8.369 8.371 pw_gpu_cff 501 12.9 8.235 8.247 8.235 8.247 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.182 8.187 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.998 7.034 pw_gpu_sf 585 13.1 6.892 6.897 6.892 6.897 potential_pw2rs 15 10.0 0.007 0.007 6.865 6.885 pw_gpu_fg 501 12.9 6.521 6.546 6.521 6.546 x_to_yz 585 13.1 1.029 1.031 5.993 6.009 dbcsr_complete_redistribute 46 8.3 1.651 1.653 5.617 5.709 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.245 5.247 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=257.587, 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=98.886, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=91.653, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.722, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.485, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.133, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.708, 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 2.015 2.020 157.357 157.357 qs_energies 1 2.0 0.000 0.000 155.261 155.262 ls_scf 1 3.0 0.000 0.000 148.435 148.436 ls_scf_main 1 4.0 0.000 0.001 137.363 137.364 density_matrix_trs4 5 5.0 0.004 0.004 109.366 109.383 dbcsr_multiply_generic 95 6.2 0.160 0.162 94.177 94.179 multiply_cannon 95 7.2 1.915 2.517 66.200 66.292 multiply_cannon_loop 95 8.2 0.169 0.169 55.466 55.654 multiply_cannon_multrec 190 9.2 42.266 42.310 47.324 47.371 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.167 26.172 make_m2s 190 7.2 0.015 0.015 23.733 23.771 make_images 190 8.2 5.233 5.400 23.173 23.213 matrix_ls_to_qs 5 6.0 0.000 0.000 17.233 17.400 dbcsr_complete_redistribute 11 7.5 10.414 10.650 14.737 14.953 matrix_decluster 5 7.0 0.000 0.000 13.450 13.657 arnoldi_extremal 6 6.2 0.000 0.000 11.197 11.202 arnoldi_normal_ev 6 7.2 0.005 0.005 11.197 11.201 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.818 10.979 build_subspace 12 8.2 0.031 0.032 10.965 10.965 rebuild_ks_matrix 6 7.2 0.000 0.000 10.409 10.410 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.409 10.410 build_dftb_coulomb 6 9.2 0.776 0.776 10.125 10.125 dbcsr_matrix_vector_mult 310 9.0 0.072 0.073 9.941 10.003 make_images_data 190 9.2 0.006 0.006 9.812 9.964 hybrid_alltoall_any 201 10.0 6.458 6.498 9.454 9.611 dbcsr_matrix_vector_mult_local 310 10.0 9.462 9.523 9.465 9.527 ls_scf_init_scf 1 4.0 0.000 0.000 9.422 9.423 tb_ewald_overlap 6 10.2 8.951 9.090 8.951 9.090 dbcsr_finalize 277 7.6 0.102 0.106 7.571 7.804 calculate_norms 380 9.2 7.565 7.780 7.565 7.780 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.501 7.505 dbcsr_merge_all 247 8.6 1.581 1.792 6.966 7.185 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.788 6.790 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.767 6.767 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.215 6.227 build_neighbor_lists_sab_tbe 1 5.0 6.035 6.045 6.035 6.045 dbcsr_copy 443 8.0 0.954 0.958 4.749 4.787 setup_rec_index_2d 190 8.2 4.697 4.751 4.697 4.751 dbcsr_special_finalize 285 9.2 0.005 0.005 4.717 4.717 dbcsr_add_d 130 6.0 0.001 0.001 4.436 4.693 dbcsr_add_anytype 130 7.0 1.840 1.851 4.435 4.692 dbcsr_data_new 3509 9.3 4.077 4.690 4.077 4.690 dbcsr_dot 66 6.3 3.836 3.850 4.242 4.616 dbcsr_sort_indices 643 10.1 4.408 4.421 4.408 4.421 dbcsr_mm_accdrv_process 8119 10.0 0.411 0.461 4.005 4.005 dbcsr_copy_into_existing 5 8.0 3.783 3.824 3.783 3.824 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.166 3.762 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.166 3.762 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.137 3.732 dbcsr_mm_accdrv_init 95 11.2 0.226 0.228 3.137 3.732 dbcsr_mm_accdrv_process_sort 8119 11.0 3.540 3.544 3.540 3.544 tree_to_linear_d 11 10.5 3.489 3.490 3.489 3.490 mp_waitall_1 2666 10.6 3.326 3.363 3.326 3.363 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=157.357, 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=78.699, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.266, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.414, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.462, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.951, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.565, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.006 49.087 49.087 lib_test 1 2.0 0.000 0.000 49.080 49.081 dbcsr_run_tests 3 3.0 0.000 0.000 49.079 49.080 test_multiplies_multiproc 3 4.0 0.001 0.001 38.285 38.289 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.910 29.912 multiply_cannon 9 6.0 0.284 0.549 19.718 20.399 multiply_cannon_loop 9 7.0 0.003 0.003 18.200 18.642 multiply_cannon_multrec 18 8.0 9.610 10.079 16.822 17.248 dbcsr_make_random_matrix 9 4.0 7.426 7.431 10.660 10.663 dbcsr_finalize 27 5.7 0.001 0.001 7.385 7.388 dbcsr_merge_all 18 6.5 3.665 3.676 7.268 7.274 dbcsr_mm_accdrv_process 8199 9.0 1.251 1.323 6.997 7.042 dbcsr_redistribute 9 5.0 3.512 3.512 5.883 5.885 make_m2s 18 6.0 0.001 0.001 5.080 5.080 make_images 18 7.0 0.350 0.353 5.043 5.043 dbcsr_mm_accdrv_process_sort 8199 10.0 4.801 4.833 4.801 4.833 make_images_data 18 8.0 0.001 0.001 2.988 2.990 hybrid_alltoall_any 18 9.0 2.469 2.478 2.947 2.948 mp_alltoall_d11v 27 6.0 2.111 2.115 2.111 2.115 tree_to_linear_d 9 7.0 1.849 1.850 1.849 1.850 dbcsr_data_copy_aa2 18 7.5 1.615 1.621 1.615 1.621 dbcsr_data_release 507 7.7 1.400 1.402 1.400 1.402 mp_sum_l 61 4.9 0.712 1.391 0.712 1.391 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.711 1.390 dbcsr_data_new 354 7.4 0.972 1.091 0.972 1.091 dbcsr_checksum 6 5.0 1.025 1.035 1.035 1.036 jit_kernel_multiply 5 10.0 0.946 1.004 0.946 1.004 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.087, 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=20.073000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.61, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.426, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.801, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.665, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.512, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.045 212.284 212.284 qs_mol_dyn_low 1 2.0 0.004 0.004 210.720 210.754 qs_forces 6 3.8 0.001 0.001 134.929 134.929 qs_energies 6 4.8 0.000 0.000 127.563 127.563 scf_env_do_scf 6 5.8 0.000 0.000 119.894 119.894 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.189 111.189 velocity_verlet 5 3.0 0.003 0.003 98.950 99.000 rebuild_ks_matrix 119 8.1 0.000 0.001 94.027 94.028 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 94.027 94.027 qs_ks_update_qs_env 119 7.3 0.001 0.001 88.933 88.934 fft_wrap_pw1pw2 2059 12.4 0.041 0.043 70.399 70.426 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.471 67.509 qs_vxc_create 119 10.1 0.003 0.004 56.297 56.298 xc_vxc_pw_create 119 11.1 1.512 1.523 56.293 56.295 qmmm_el_coupling 6 3.8 0.000 0.000 40.810 40.813 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 40.804 40.807 xc_pw_derive 714 13.1 0.010 0.010 39.446 39.473 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.455 39.457 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.642 10.817 37.789 37.839 qmmm_elec_gaussian_low_G 6 6.8 34.725 34.725 34.725 34.725 pw_gpu_r3dc1d_3d_ps 964 14.0 9.594 9.768 32.556 32.576 qmmm_forces 6 3.8 0.002 0.002 32.177 32.177 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 30.850 31.806 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 29.471 30.427 xc_rho_set_and_dset_create 119 12.1 2.436 2.438 28.083 28.123 xc_pw_divergence 119 12.1 0.006 0.006 26.289 26.303 qmmm_forces_gaussian_low_G 6 6.8 24.438 25.387 24.438 25.387 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.567 24.800 calculate_rho_elec 119 8.3 1.097 1.099 24.567 24.799 sum_up_and_integrate 119 10.1 0.003 0.003 21.243 21.264 integrate_v_rspace 119 11.1 0.021 0.022 21.057 21.078 mp_alltoall_z22v 2059 16.4 18.323 18.733 18.323 18.733 density_rs2pw 119 9.3 0.008 0.008 17.412 17.691 x_to_yz 1095 15.8 2.331 2.356 12.214 12.407 dbcsr_multiply_generic 2598 12.3 0.101 0.101 11.114 11.287 potential_pw2rs 119 12.1 0.035 0.035 10.554 10.554 grid_integrate_task_list 119 12.1 10.481 10.502 10.481 10.502 yz_to_x 964 15.0 1.782 1.797 10.221 10.398 multiply_cannon 2598 13.3 0.223 0.224 9.453 9.743 qs_ks_ddapc 119 10.1 0.002 0.003 9.308 9.329 multiply_cannon_loop 2598 14.3 0.253 0.256 8.960 9.245 init_scf_loop 6 6.8 0.000 0.000 8.702 8.702 pw_gpu_sf 1095 15.8 8.548 8.581 8.548 8.581 pw_gpu_fg 964 15.0 7.757 7.764 7.757 7.764 qs_scf_new_mos 113 7.2 0.001 0.001 6.935 6.935 qs_scf_loop_do_ot 113 8.2 0.001 0.001 6.934 6.934 ot_scf_mini 113 9.2 0.002 0.002 6.647 6.648 multiply_cannon_multrec 5196 15.3 3.158 3.200 6.606 6.621 pw_gpu_ffc 1095 15.8 6.367 6.402 6.367 6.402 grid_collocate_task_list 119 9.3 6.027 6.089 6.027 6.089 init_scf_run 6 5.8 0.000 0.000 5.426 5.426 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.425 5.425 xc_functional_eval 238 13.1 0.003 0.003 5.232 5.263 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.125 5.125 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.033 5.040 qmmm_forces_with_gaussian_LG 6 7.8 5.033 5.040 5.033 5.040 pw_gpu_cff 964 15.0 4.918 4.926 4.918 4.926 pw_poisson_solve 125 9.9 0.003 0.003 4.783 4.787 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.730 4.732 qmmm_elec_with_gaussian_LG 6 7.8 4.730 4.732 4.730 4.732 ot_mini 113 10.2 0.001 0.001 4.635 4.635 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.284, 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=113.675, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.725, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=24.438, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.323, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.642, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=10.481, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 2efd89ea3fe1 ---> 83b7bc1339fd Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in cf1835ded416 ---> Removed intermediate container cf1835ded416 ---> 29f821b05252 Step 46/46 : ENTRYPOINT [] ---> Running in 000a0737486e ---> Removed intermediate container 000a0737486e ---> da5e4314348a [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built da5e4314348a Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-06-25 08:28:48+00:00