StartDate: 2026-08-07 06:07:05+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 852b9a412ddc30c10b4546cf9c8743185fdcc096 CommitTime: 2026-08-06 22:33:51 +0200 CommitAuthor: Matthias Krack CommitSubject: Test CUDA 12.9.2 -> 13.1.2 (#5674) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=852b9a412ddc30c10b4546cf9c8743185fdcc096 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 424.9MB Step 1/47 : 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: 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: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : 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 ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 49999c876b23 Step 12/47 : 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 ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7a2d3bd229b2 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0a82d2ce1c8a Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2709fd5d831d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> df03e25206f8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> f7f0625d69d7 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in b1720b896d94 ==================== 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 75.00 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 b1720b896d94 ---> ef5ed05afdc9 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> bbd53e16cc31 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 6db97d417cbd ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 131.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 6db97d417cbd ---> 012195e8f934 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 695d281d93e8 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 6ed69a68936d Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.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 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 450.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 6ed69a68936d ---> d599a70f0ee8 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 1e2021309cfd Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 842ad674b30f ==================== 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 126.00 seconds. ---> Removed intermediate container 842ad674b30f ---> 99d0454bb78a Step 33/47 : WORKDIR /opt/cp2k ---> Running in 124b4fef2408 ---> Removed intermediate container 124b4fef2408 ---> 436a718c2aa4 Step 34/47 : COPY ./src ./src ---> e3a7818dcff8 Step 35/47 : COPY ./data ./data ---> 4b422a7aee26 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 227ad80c8639 Step 37/47 : COPY ./cmake ./cmake ---> 4a56c1a3ee0a Step 38/47 : COPY ./CMakeLists.txt . ---> c9c3bbf4a9e3 Step 39/47 : COPY ./CMakePresets.json . ---> 7f6118f8916d Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 704af707ae14 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in ea32c749268b ==================== 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 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/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 "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/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 -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- 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-7.1.2/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 "2.2.0") 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-0.3.34/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-0.7.0/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-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/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-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/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-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/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-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - 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 (13.7s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container ea32c749268b ---> c6f63add2c0f Step 42/47 : COPY ./benchmarks ./benchmarks ---> a48424ba9aa5 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 2b9a97a650be Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> df2f63759423 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in fedf672262bc ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc openblas libdftd4 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 0.032 0.032 103.789 103.789 qs_mol_dyn_low 1 2.0 0.005 0.005 103.337 103.340 qs_forces 11 3.9 0.002 0.002 103.284 103.284 qs_energies 11 4.9 0.001 0.001 91.829 91.829 scf_env_do_scf 11 5.9 0.001 0.001 76.098 76.099 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.969 64.969 velocity_verlet 10 3.0 0.002 0.002 63.972 63.991 rebuild_ks_matrix 119 8.3 0.001 0.001 27.997 28.014 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.997 28.013 dbcsr_multiply_generic 2286 12.5 0.156 0.157 26.577 26.634 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.962 25.978 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.407 22.419 calculate_rho_elec 119 8.7 0.895 0.900 22.406 22.419 qs_scf_new_mos 108 7.5 0.001 0.001 21.726 21.732 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.725 21.731 ot_scf_mini 108 9.5 0.003 0.003 19.634 19.650 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.192 17.223 sum_up_and_integrate 119 10.3 0.005 0.005 14.706 14.799 fft_wrap_pw1pw2_140 487 12.2 0.003 0.004 14.734 14.750 integrate_v_rspace 119 11.3 0.358 0.361 14.610 14.704 multiply_cannon 2286 13.5 0.361 0.364 13.528 13.581 multiply_cannon_loop 2286 14.5 0.271 0.271 12.387 12.444 ot_mini 108 10.5 0.001 0.001 11.452 11.466 make_m2s 4572 13.5 0.047 0.047 11.288 11.291 density_rs2pw 119 9.7 0.009 0.009 11.085 11.185 make_images 4572 14.5 1.203 1.216 11.102 11.105 init_scf_loop 11 6.9 0.000 0.000 11.044 11.044 grid_collocate_task_list 119 9.7 10.392 10.467 10.392 10.467 pw_gpu_r3dc1d_3d_ps 606 13.1 2.376 2.378 8.800 8.803 pw_gpu_c1dr3d_3d_ps 595 14.2 2.251 2.267 8.360 8.394 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.110 8.272 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.986 7.986 grid_integrate_task_list 119 12.3 7.615 7.712 7.615 7.712 prepare_preconditioner 11 7.9 0.000 0.000 7.592 7.594 make_preconditioner 11 8.9 0.000 0.000 7.592 7.594 init_scf_run 11 5.9 0.000 0.000 7.052 7.052 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.051 7.051 qs_ot_get_derivative 108 11.5 0.002 0.002 6.952 6.969 hybrid_alltoall_any 4725 16.4 4.908 4.912 6.678 6.687 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.407 6.672 potential_pw2rs 119 12.3 0.037 0.038 6.636 6.637 make_images_data 4572 15.5 0.060 0.060 6.559 6.562 multiply_cannon_multrec 4572 15.5 2.117 2.182 6.426 6.490 ot_diis_step 108 11.5 0.006 0.006 4.472 4.472 mp_alltoall_z22v 1201 15.6 4.313 4.356 4.313 4.356 build_core_ppl_forces 11 5.9 4.141 4.284 4.141 4.284 wfi_extrapolate 11 7.9 0.001 0.001 4.152 4.152 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.055 4.120 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.909 3.926 apply_single 119 13.6 0.001 0.001 3.908 3.926 dbcsr_mm_accdrv_process 9594 16.2 0.476 0.629 3.885 3.891 mp_waitall_1 64495 16.9 3.702 3.734 3.702 3.734 dbcsr_complete_redistribute 329 12.2 1.306 1.328 3.448 3.729 multiply_cannon_sync_h2d 4572 15.5 3.529 3.671 3.529 3.671 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.536 3.565 calculate_dm_sparse 119 9.5 0.001 0.001 3.528 3.537 qs_ot_get_p 119 10.4 0.002 0.002 3.457 3.474 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.176 3.177 jit_kernel_multiply 13 15.9 2.784 2.933 2.784 2.933 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.836 2.838 transfer_rs2pw 487 10.6 0.009 0.009 2.619 2.774 pw_poisson_solve 119 10.3 0.003 0.003 2.747 2.747 qs_create_task_list 11 7.9 0.000 0.000 2.648 2.737 generate_qs_task_list 11 8.9 1.193 1.207 2.647 2.736 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.720 2.730 yz_to_x 606 14.1 0.474 0.476 2.653 2.676 x_to_yz 595 15.2 0.522 0.523 2.655 2.672 calculate_first_density_matrix 1 7.0 0.000 0.000 2.437 2.437 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.397 2.406 transfer_rs2pw_140 130 11.5 1.534 1.547 2.173 2.333 cp_fm_cholesky_invert 11 10.9 2.328 2.328 2.328 2.328 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.294 2.298 pw_gpu_fg 606 14.1 2.285 2.286 2.285 2.286 qs_ot_p2m_diag 50 11.0 0.089 0.092 2.219 2.221 build_core_ppl 11 7.9 2.089 2.144 2.089 2.144 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.120 2.128 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.096 2.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.789, 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=72.42, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.392, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.615, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.908, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.313, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.141, 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 0.033 0.035 94.822 94.822 qs_mol_dyn_low 1 2.0 0.005 0.005 94.362 94.365 qs_forces 11 3.9 0.002 0.002 94.311 94.311 qs_energies 11 4.9 0.001 0.001 82.886 82.887 scf_env_do_scf 11 5.9 0.001 0.001 66.834 66.835 velocity_verlet 10 3.0 0.001 0.002 59.644 59.661 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.816 55.817 rebuild_ks_matrix 107 8.3 0.001 0.001 25.619 25.634 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.618 25.633 dbcsr_multiply_generic 1966 12.4 0.136 0.136 24.164 24.214 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.420 23.433 qs_scf_new_mos 96 7.5 0.001 0.001 19.377 19.386 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.377 19.385 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.897 17.903 calculate_rho_elec 107 8.7 0.802 0.809 17.897 17.903 ot_scf_mini 96 9.5 0.003 0.003 17.540 17.551 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.576 15.613 sum_up_and_integrate 107 10.3 0.004 0.005 13.676 13.692 integrate_v_rspace 107 11.3 0.325 0.328 13.588 13.604 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.381 13.385 multiply_cannon 1966 13.4 0.308 0.310 12.489 12.563 multiply_cannon_loop 1966 14.4 0.232 0.235 11.518 11.566 init_scf_loop 11 6.9 0.000 0.000 10.934 10.934 ot_mini 96 10.5 0.001 0.001 10.285 10.297 make_m2s 3932 13.4 0.041 0.041 10.118 10.133 density_rs2pw 107 9.7 0.008 0.008 10.009 10.091 make_images 3932 14.4 1.083 1.105 9.953 9.970 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.613 8.614 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.102 8.201 pw_gpu_r3dc1d_3d_ps 546 13.1 2.142 2.150 8.014 8.031 pw_gpu_c1dr3d_3d_ps 535 14.2 2.022 2.038 7.534 7.588 prepare_preconditioner 11 7.9 0.000 0.000 7.528 7.539 make_preconditioner 11 8.9 0.000 0.000 7.528 7.539 grid_integrate_task_list 107 12.3 7.244 7.255 7.244 7.255 grid_collocate_task_list 107 9.7 7.054 7.111 7.054 7.111 init_scf_run 11 5.9 0.000 0.000 6.757 6.757 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.756 6.756 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.416 6.683 qs_ot_get_derivative 96 11.5 0.002 0.002 6.223 6.230 hybrid_alltoall_any 4079 16.3 4.394 4.423 6.030 6.076 potential_pw2rs 107 12.3 0.033 0.034 6.018 6.020 multiply_cannon_multrec 3932 15.4 1.832 1.841 6.007 6.008 make_images_data 3932 15.4 0.052 0.052 5.880 5.906 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.267 4.291 build_core_ppl_forces 11 5.9 4.076 4.177 4.076 4.177 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.011 4.045 ot_diis_step 96 11.5 0.005 0.005 4.038 4.038 mp_alltoall_z22v 1081 15.6 3.987 4.018 3.987 4.018 wfi_extrapolate 11 7.9 0.002 0.002 3.929 3.929 dbcsr_mm_accdrv_process 8450 16.1 0.755 0.916 3.811 3.827 dbcsr_complete_redistribute 317 12.2 1.237 1.281 3.482 3.749 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.614 3.634 apply_single 107 13.6 0.001 0.001 3.614 3.634 multiply_cannon_sync_h2d 3932 15.4 3.377 3.448 3.377 3.448 qs_create_task_list 11 7.9 0.000 0.000 3.406 3.416 generate_qs_task_list 11 8.9 1.478 1.491 3.405 3.416 mp_waitall_1 55487 16.8 3.286 3.296 3.286 3.296 calculate_dm_sparse 107 9.5 0.001 0.001 3.263 3.264 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.216 3.217 qs_ot_get_p 107 10.4 0.001 0.001 3.031 3.036 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.805 2.805 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.775 2.787 jit_kernel_multiply 12 15.7 2.484 2.648 2.484 2.648 yz_to_x 546 14.1 0.427 0.436 2.472 2.492 pw_poisson_solve 107 10.3 0.003 0.003 2.468 2.473 transfer_rs2pw 439 10.6 0.008 0.008 2.362 2.461 x_to_yz 535 15.2 0.469 0.473 2.411 2.413 calculate_first_density_matrix 1 7.0 0.000 0.000 2.393 2.393 cp_fm_cholesky_invert 11 10.9 2.342 2.342 2.342 2.342 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.259 2.264 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.183 2.197 build_core_ppl 11 7.9 2.061 2.091 2.061 2.091 pw_gpu_fg 546 14.1 2.043 2.066 2.043 2.066 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.060 2.065 transfer_rs2pw_140 118 11.5 1.395 1.410 1.955 2.061 build_kinetic_matrix_low 22 6.9 1.912 1.919 2.011 2.018 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.685 1.953 qs_ot_p2m_diag 44 11.0 0.078 0.080 1.949 1.950 build_overlap_matrix_low 22 6.9 1.840 1.841 1.933 1.934 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.822, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=68.06700000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.244, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.054, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.394, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.076, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.987, 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 0.050 0.051 248.296 248.296 qs_mol_dyn_low 1 2.0 0.005 0.005 247.523 247.525 qs_forces 11 3.9 0.002 0.002 247.471 247.471 qs_energies 11 4.9 0.001 0.001 214.960 214.960 velocity_verlet 10 3.0 0.002 0.002 195.327 195.345 scf_env_do_scf 11 5.9 0.001 0.002 193.500 193.501 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 168.926 168.926 rebuild_ks_matrix 117 8.5 0.001 0.001 128.177 128.177 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 128.176 128.176 qs_ks_update_qs_env 120 7.8 0.001 0.002 114.047 114.049 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 71.907 71.944 qs_vxc_create 117 10.5 0.003 0.003 68.308 68.316 xc_vxc_pw_create 117 11.5 1.514 1.527 68.305 68.314 fft_wrap_pw1pw2_200 1298 14.3 0.010 0.010 68.085 68.102 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.217 62.228 calculate_rho_elec 117 8.9 1.258 1.259 62.216 62.227 sum_up_and_integrate 117 10.5 0.006 0.006 45.023 45.068 integrate_v_rspace 117 11.5 0.218 0.218 44.831 44.877 grid_collocate_task_list 117 9.9 42.113 42.182 42.113 42.182 xc_pw_derive 702 13.5 0.011 0.011 40.054 40.104 xc_rho_set_and_dset_create 117 12.5 0.956 0.965 39.734 39.779 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.699 10.745 38.530 38.540 grid_integrate_task_list 117 12.5 33.370 33.418 33.370 33.418 pw_gpu_r3dc1d_3d_ps 947 14.5 9.574 9.602 33.315 33.342 xc_pw_divergence 117 12.5 0.007 0.007 26.645 26.697 init_scf_loop 14 6.8 0.001 0.001 24.508 24.509 mp_alltoall_z22v 2000 16.9 19.197 19.272 19.197 19.272 dbcsr_multiply_generic 2035 12.5 0.147 0.149 18.894 18.937 density_rs2pw 117 9.9 0.010 0.010 18.809 18.882 xc_functional_eval 117 13.5 0.002 0.002 17.975 18.023 pbe_lda_eval 117 14.5 17.973 18.022 17.973 18.022 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.373 17.514 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.916 14.917 qs_scf_new_mos 106 7.8 0.001 0.001 13.964 13.968 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.963 13.967 x_to_yz 1053 16.2 2.613 2.615 12.856 12.875 ot_scf_mini 106 9.8 0.003 0.003 12.524 12.525 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.821 11.822 potential_pw2rs 117 12.5 0.059 0.059 11.242 11.245 yz_to_x 947 15.5 1.884 1.900 10.838 10.919 multiply_cannon 2035 13.5 0.311 0.313 9.756 9.758 init_scf_run 11 5.9 0.000 0.000 9.129 9.129 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.128 9.128 build_core_ppl_forces 11 5.9 8.827 8.994 8.827 8.994 multiply_cannon_loop 2035 14.5 0.241 0.244 8.714 8.717 pw_gpu_sf 1053 16.2 8.656 8.661 8.656 8.661 prepare_preconditioner 14 7.8 0.000 0.000 8.639 8.639 make_preconditioner 14 8.8 0.000 0.000 8.639 8.639 pw_gpu_fg 947 15.5 7.962 8.004 7.962 8.004 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.590 7.695 make_m2s 4070 13.5 0.044 0.044 7.631 7.634 ot_mini 106 10.8 0.001 0.001 7.593 7.594 make_images 4070 14.5 1.028 1.034 7.448 7.449 wfi_extrapolate 11 7.9 0.002 0.002 7.159 7.159 pw_gpu_ffc 1053 16.2 6.300 6.321 6.300 6.321 build_kinetic_matrix_low 22 6.9 5.407 5.425 5.499 5.516 build_overlap_matrix_low 22 6.9 5.392 5.411 5.472 5.491 pw_gpu_cff 947 15.5 4.877 4.892 4.877 4.892 pw_poisson_solve 117 10.5 0.003 0.003 4.823 4.827 qs_ot_get_derivative 106 11.8 0.002 0.002 4.660 4.662 transfer_rs2pw 479 10.8 0.010 0.010 4.317 4.500 multiply_cannon_multrec 4070 15.5 1.813 1.852 4.362 4.389 make_full_single_inverse 14 9.8 0.002 0.002 4.326 4.326 pw_derive 1053 13.8 4.208 4.209 4.208 4.209 make_images_data 4070 15.5 0.055 0.055 3.999 4.022 hybrid_alltoall_any 4213 16.4 2.798 2.799 3.985 4.006 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.861 3.960 transfer_rs2pw_200 128 11.7 2.563 2.594 3.582 3.770 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.541 3.697 build_core_ppl 11 7.9 3.470 3.558 3.470 3.558 mp_waitall_1 57459 16.9 3.440 3.459 3.440 3.459 transfer_pw2rs 479 13.4 0.006 0.006 3.157 3.164 ot_diis_step 106 11.8 0.005 0.005 2.910 2.910 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.781 2.819 pw_copy 1755 13.0 2.766 2.767 2.766 2.767 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.711 2.713 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.674 2.674 transfer_pw2rs_200 128 14.1 1.631 1.659 2.536 2.545 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.531 2.533 apply_single 120 13.8 0.001 0.001 2.530 2.533 gev_build_subspace 23 11.5 0.010 0.010 2.495 2.495 qs_create_task_list 11 7.9 0.000 0.000 2.480 2.482 generate_qs_task_list 11 8.9 1.394 1.399 2.479 2.481 dbcsr_complete_redistribute 323 11.8 0.909 0.946 2.206 2.405 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.312 2.341 2.318 2.348 multiply_cannon_sync_h2d 4070 15.5 2.282 2.342 2.282 2.342 dbcsr_mm_accdrv_process 9388 16.2 0.859 0.985 2.248 2.249 pw_poisson_set 118 11.5 0.005 0.005 2.191 2.194 calculate_dm_sparse 117 9.7 0.001 0.001 2.143 2.147 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.064 2.066 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.999 2.001 pw_integral_ab_c1d_c1d_gs 117 11.5 1.838 1.842 1.857 1.859 qs_ot_get_p 120 10.5 0.001 0.001 1.717 1.719 pw_axpy 1170 12.0 1.621 1.630 1.621 1.630 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.485 1.539 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.504 1.504 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.337 1.495 dbcsr_special_finalize 6105 15.5 0.035 0.036 1.489 1.491 calculate_rho_core 11 7.9 0.167 0.167 1.326 1.430 mp_sendrecv_dv 479 12.8 1.245 1.397 1.245 1.397 dbcsr_merge_single_wm 4070 16.5 0.135 0.136 1.374 1.374 cp_fm_cholesky_invert 14 10.8 1.361 1.362 1.361 1.362 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.259 1.300 dbcsr_dot 1125 12.2 1.184 1.185 1.249 1.252 calculate_first_density_matrix 1 7.0 0.000 0.000 1.155 1.156 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.985 1.033 jit_kernel_multiply 9 15.1 0.870 0.991 0.870 0.991 dbcsr_sort_data 4070 17.5 0.963 0.963 0.963 0.963 dbcsr_finalize 4628 13.9 0.062 0.062 0.917 0.955 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.948 0.949 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.772 0.928 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.851 0.853 dbcsr_merge_all 4098 15.1 0.181 0.181 0.805 0.843 dbcsr_copy 7812 13.3 0.202 0.203 0.812 0.829 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.807 0.808 build_core_ppnl_forces 11 5.9 0.796 0.804 0.796 0.804 mp_alltoall_d11v 1899 13.8 0.781 0.794 0.781 0.794 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.785 0.787 calculate_ptrace_kp 234 9.5 0.001 0.001 0.784 0.786 cp_fm_cholesky_decompose 28 10.5 0.716 0.764 0.716 0.764 grid_create_task_list 11 9.9 0.747 0.758 0.747 0.758 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.733 0.746 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.684 0.684 qs_init_subsys 1 2.0 0.001 0.001 0.680 0.680 make_images_pack 4070 15.5 0.653 0.659 0.667 0.674 qs_env_setup 1 3.0 0.000 0.000 0.671 0.672 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.671 0.672 cp_fm_uplo_to_full 47 13.4 0.511 0.672 0.511 0.672 pw_env_rebuild 1 5.0 0.000 0.000 0.671 0.671 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.650 0.651 cp_fm_diag_elpa_base 19 14.0 0.640 0.642 0.650 0.650 pw_grid_setup 4 6.0 0.000 0.000 0.644 0.644 pw_grid_setup_internal 4 7.0 0.007 0.007 0.632 0.633 mp_sum_d 3821 11.6 0.464 0.621 0.464 0.621 make_basis_sm 14 9.3 0.001 0.001 0.581 0.582 transfer_rs2pw_70 117 11.9 0.392 0.394 0.568 0.572 dbcsr_copy_into_existing 22 7.9 0.553 0.568 0.553 0.568 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.553 0.554 pw_zero 585 13.0 0.553 0.554 0.553 0.554 dbcsr_mm_accdrv_process_sort 9388 17.2 0.520 0.525 0.520 0.525 acc_transpose_blocks 4070 15.5 0.024 0.024 0.517 0.518 pw_grid_sort 4 8.0 0.379 0.379 0.510 0.510 transfer_pw2rs_70 117 14.5 0.315 0.316 0.482 0.482 dbcsr_sort_indices 10929 16.5 0.436 0.438 0.436 0.438 parallel_gemm_fm_cosma 96 8.9 0.428 0.430 0.428 0.430 compute_matrix_w 11 5.9 0.000 0.000 0.418 0.420 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.418 0.420 reorthogonalize_vectors 10 9.0 0.000 0.000 0.415 0.416 ot_scf_init 14 7.8 0.002 0.002 0.415 0.415 calculate_ecore_overlap 22 5.9 0.002 0.002 0.259 0.406 dbcsr_data_copy_aa2 2343 15.5 0.383 0.399 0.383 0.399 mp_sum_l 6134 13.5 0.329 0.371 0.329 0.371 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.230 0.352 0.356 mp_alltoall_i22 633 13.6 0.204 0.356 0.204 0.356 integrate_v_core_rspace 11 7.9 0.070 0.071 0.344 0.354 dbcsr_desymmetrize_deep 143 11.8 0.091 0.094 0.335 0.335 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.330 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.326 dbcsr_add_anytype 1795 14.1 0.174 0.175 0.322 0.322 distribute_tasks 11 9.9 0.322 0.322 0.322 0.322 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.301 0.314 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.296 0.309 pw_scale 468 12.0 0.304 0.308 0.304 0.308 setup_rec_index_2d 4070 14.5 0.305 0.306 0.305 0.306 dbcsr_mm_sched_finalize 2035 18.5 0.268 0.279 0.273 0.285 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.269 pw_multiply_with 117 11.5 0.258 0.259 0.258 0.259 dbcsr_make_untransposed_blocks 2481 13.4 0.238 0.240 0.250 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.296, 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=124.944, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.113, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.37, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.197, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.973, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.699, 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 0.228 0.235 1067.108 1067.108 qs_mol_dyn_low 1 2.0 0.004 0.004 1064.663 1064.666 qs_forces 11 3.9 0.002 0.002 1064.611 1064.612 qs_energies 11 4.9 0.001 0.001 958.806 958.809 scf_env_do_scf 11 5.9 0.001 0.002 918.603 918.604 velocity_verlet 10 3.0 0.002 0.002 847.476 847.494 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 824.727 824.727 rebuild_ks_matrix 117 8.5 0.001 0.001 772.569 772.574 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 772.568 772.573 qs_ks_update_qs_env 119 7.8 0.002 0.002 681.377 681.386 qs_vxc_create 117 10.5 0.003 0.003 524.015 524.038 xc_vxc_pw_create 117 11.5 4.839 4.840 524.012 524.036 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 459.635 459.896 fft_wrap_pw1pw2_400 1649 13.9 0.013 0.013 440.238 440.458 xc_rho_set_and_dset_create 117 12.5 6.246 6.261 389.392 389.429 xc_functional_eval 234 13.5 0.004 0.004 280.306 280.335 libxc_spin_unpolarized_eval 234 14.5 280.296 280.324 280.302 280.331 qs_rho_update_rho_low 117 7.9 0.001 0.002 235.863 235.866 calculate_rho_elec 234 8.9 6.836 6.838 235.861 235.864 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.793 123.863 231.355 231.422 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.198 125.255 228.184 228.378 xc_pw_derive 702 13.5 0.013 0.013 196.313 196.357 sum_up_and_integrate 117 10.5 0.008 0.009 192.127 192.538 integrate_v_rspace 234 11.5 0.438 0.441 191.239 191.649 density_rs2pw 234 9.9 0.023 0.023 174.422 174.722 xc_pw_divergence 117 12.5 0.008 0.008 128.481 128.494 potential_pw2rs 234 12.5 0.294 0.298 102.321 102.540 init_scf_loop 13 6.8 0.001 0.001 93.807 93.807 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 91.984 91.986 grid_integrate_task_list 234 12.5 88.478 89.109 88.478 89.109 mp_alltoall_z22v 3053 16.6 73.893 74.026 73.893 74.026 grid_collocate_task_list 234 9.9 54.467 54.769 54.467 54.769 yz_to_x 1532 15.1 7.765 7.775 45.716 45.935 x_to_yz 1521 16.1 9.530 9.540 45.473 45.560 transfer_rs2pw 947 10.9 0.021 0.022 36.398 36.710 pw_gpu_sf 1521 16.1 35.595 35.639 35.595 35.639 pw_gpu_fg 1532 15.1 34.536 34.555 34.536 34.555 transfer_rs2pw_400 245 11.8 26.297 26.357 31.939 32.235 transfer_pw2rs 947 13.5 0.017 0.017 30.233 30.255 transfer_pw2rs_400 245 14.3 21.746 21.752 26.909 26.929 pw_gpu_ffc 1521 16.1 26.464 26.504 26.464 26.504 init_scf_run 11 5.9 0.000 0.000 25.809 25.809 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.808 25.809 pw_gpu_cff 1532 15.1 22.547 22.558 22.547 22.558 wfi_extrapolate 11 7.9 0.002 0.002 22.062 22.062 dbcsr_multiply_generic 2100 12.6 0.150 0.152 20.110 20.534 pw_poisson_solve 117 10.5 0.004 0.004 17.864 17.866 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 15.321 15.412 qs_scf_new_mos 106 7.8 0.001 0.001 14.714 14.730 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.713 14.729 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.868 13.868 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 13.621 13.815 ot_scf_mini 106 9.8 0.003 0.003 13.189 13.192 pw_derive 1053 13.8 12.580 12.582 12.580 12.582 multiply_cannon 2100 13.6 0.318 0.321 10.414 10.447 pw_copy 2223 13.1 9.484 9.501 9.484 9.501 multiply_cannon_loop 2100 14.6 0.248 0.251 9.318 9.337 mp_waitall_1 59747 17.0 8.691 8.832 8.691 8.832 prepare_preconditioner 13 7.8 0.000 0.000 8.663 8.664 make_preconditioner 13 8.8 0.000 0.000 8.663 8.664 pw_integral_ab_c1d_c1d_gs 117 11.5 8.192 8.206 8.488 8.491 ot_mini 106 10.8 0.001 0.001 7.995 8.001 make_m2s 4200 13.6 0.044 0.045 7.662 7.690 make_images 4200 14.6 1.022 1.027 7.479 7.507 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.393 7.426 mp_sendrecv_dv 947 12.9 6.864 7.221 6.864 7.221 pw_poisson_set 118 11.5 0.007 0.007 6.957 6.959 build_core_ppl_forces 11 5.9 6.350 6.526 6.350 6.526 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.113 6.129 pw_axpy 1638 11.7 6.062 6.063 6.062 6.063 calculate_rho_core 11 7.9 0.445 0.447 5.249 5.259 qs_ot_get_derivative 106 11.8 0.002 0.002 4.972 4.980 build_kinetic_matrix_low 22 6.9 4.587 4.596 4.675 4.681 build_overlap_matrix_low 22 6.9 4.562 4.571 4.637 4.646 multiply_cannon_multrec 4200 15.6 1.909 1.922 4.487 4.495 make_full_single_inverse 13 9.8 0.002 0.002 4.198 4.200 hybrid_alltoall_any 4338 16.5 2.772 2.780 4.012 4.021 make_images_data 4200 15.6 0.054 0.056 3.964 3.972 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.689 3.833 transfer_rs2pw_140 234 11.9 2.752 2.764 3.738 3.763 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.031 3.052 ot_diis_step 106 11.8 0.006 0.006 2.999 2.999 multiply_cannon_sync_h2d 4200 15.6 2.712 2.820 2.712 2.820 transfer_pw2rs_140 234 14.5 1.707 1.712 2.680 2.680 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.638 2.639 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.599 2.605 apply_single 119 13.8 0.001 0.001 2.599 2.604 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.599 2.600 build_core_ppl 11 7.9 2.553 2.587 2.553 2.587 dbcsr_complete_redistribute 312 11.8 0.995 1.012 2.318 2.476 gev_build_subspace 22 11.5 0.010 0.010 2.432 2.432 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.295 2.298 pw_zero 702 12.6 2.256 2.271 2.256 2.271 dbcsr_mm_accdrv_process 9484 16.3 0.472 0.615 2.259 2.259 calculate_dm_sparse 117 9.7 0.001 0.001 2.244 2.258 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.229 2.236 2.235 2.243 qs_init_subsys 1 2.0 0.001 0.001 2.131 2.131 qs_env_setup 1 3.0 0.000 0.000 2.123 2.123 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.122 2.123 pw_env_rebuild 1 5.0 0.000 0.000 2.122 2.123 pw_grid_setup 4 6.0 0.000 0.000 2.056 2.057 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.033 2.035 pw_grid_setup_internal 4 7.0 0.020 0.020 2.023 2.024 qs_create_task_list 11 7.9 0.000 0.000 1.856 1.902 generate_qs_task_list 11 8.9 0.915 0.925 1.856 1.902 qs_ot_get_p 119 10.6 0.001 0.001 1.883 1.889 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.766 1.788 pw_grid_sort 4 8.0 1.245 1.247 1.674 1.674 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.545 1.579 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.543 1.545 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.341 1.490 dbcsr_merge_single_wm 4200 16.6 0.153 0.155 1.428 1.460 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.290 1.414 mp_sum_d 3885 11.5 1.092 1.403 1.092 1.403 jit_kernel_multiply 13 15.1 1.261 1.402 1.261 1.402 integrate_v_core_rspace 11 7.9 0.154 0.155 1.375 1.382 cp_fm_cholesky_invert 13 10.8 1.289 1.289 1.289 1.289 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.270 1.284 dbcsr_dot 1134 12.2 1.186 1.188 1.275 1.276 mp_sum_l 6329 13.5 0.846 1.271 0.846 1.271 calculate_first_density_matrix 1 7.0 0.000 0.000 1.202 1.202 pw_scale 585 11.9 1.140 1.151 1.140 1.151 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1067.108, 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=375.44999999999993, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=280.296, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.198, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.793, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.478, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.893, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 113.311 113.311 qs_energies 1 2.0 0.000 0.000 112.965 112.968 mp2_main 1 3.0 0.000 0.000 106.297 106.300 mp2_gpw_main 1 4.0 0.000 0.000 104.650 104.653 rpa_ri_compute_en 1 5.0 0.000 0.000 96.135 96.138 rpa_num_int 1 6.0 0.001 0.001 96.124 96.128 dbt_total 2336 9.6 0.023 0.023 76.843 76.844 compute_mat_P_omega 1 7.0 0.001 0.002 73.538 73.538 compute_mat_P_omega_contract 10 8.0 5.460 5.524 73.214 73.226 dbt_contract 787 11.0 0.053 0.053 49.631 49.633 dbt_tas_total 1149 12.2 0.154 0.157 38.427 38.427 dbt_tas_multiply 807 12.1 0.003 0.003 37.719 37.720 dbt_tas_dbm 807 14.1 0.006 0.006 29.186 29.186 dbt_copy 1107 10.7 0.071 0.071 27.835 28.039 dbm_multiply 807 16.1 27.641 27.758 27.641 27.758 compute_mat_P_omega_calc_M_occ 250 9.0 5.488 5.514 25.751 25.751 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.856 18.974 dbt_reshape 594 11.8 7.657 7.903 18.276 18.615 compute_QP_energies 1 7.0 0.000 0.000 16.336 16.336 compute_self_energy_cubic_gw 1 8.0 0.124 0.125 16.336 16.336 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.903 15.904 dbt_tas_reserve_blocks_index 3266 14.3 0.674 0.680 12.328 12.645 dbm_reserve_blocks 3634 15.3 11.975 12.282 11.975 12.282 dbt_reserve_blocks_index 2347 13.0 0.320 0.320 9.945 10.270 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.730 10.085 dbt_crop 1042 12.0 6.896 7.037 9.237 9.445 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.222 9.222 mp_waitall_2 2656 15.9 8.597 8.623 8.597 8.623 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.504 8.504 dbt_tas_mm_2 251 15.0 0.003 0.003 7.858 7.858 dbt_communicate_buffer 594 12.8 0.013 0.014 7.755 7.775 contract_cubic_gw 21 9.0 0.000 0.000 7.566 7.566 scf_env_do_scf 1 3.0 0.000 0.000 6.130 6.130 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.130 6.130 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.719 5.721 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.544 5.570 dbt_tas_copy 511 11.5 2.743 2.821 5.248 5.330 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.602 4.677 multiply_cannon 30 9.1 0.009 0.011 4.395 4.466 multiply_cannon_loop 30 10.1 0.005 0.005 4.334 4.404 trace_sigma_gw 21 9.0 0.547 0.628 3.886 3.886 multiply_cannon_multrec 60 11.1 0.247 0.267 3.762 3.813 get_2c_integrals 1 6.0 0.000 0.000 3.661 3.661 mp_sync 8688 11.6 3.401 3.546 3.401 3.546 dbcsr_mm_accdrv_process 328 12.3 0.963 1.905 3.220 3.266 qs_scf_new_mos 17 5.0 0.000 0.000 3.103 3.165 jit_kernel_multiply 17 11.1 2.250 3.148 2.250 3.148 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.265 0.280 2.728 2.898 compute_2c_integrals 1 7.0 0.000 0.000 2.878 2.878 dbt_split_copyback 70 10.6 1.105 1.113 2.737 2.751 dbt_tas_reserve_blocks_templat 551 12.6 0.064 0.065 2.572 2.576 convert_to_new_pgrid 2421 14.1 0.038 0.038 2.544 2.572 dbm_copy 1614 15.1 2.506 2.533 2.506 2.533 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.478 2.480 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.474 2.475 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.444 2.444 rebuild_ks_matrix 17 6.0 0.000 0.000 2.437 2.437 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.306 2.322 build_3c_integrals 5 6.0 1.467 1.481 2.107 2.277 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=113.311, 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=50.54500000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.641, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.975, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.597, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.657, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.896, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.029 216.474 216.474 qs_forces 1 2.0 0.000 0.000 215.993 215.993 rebuild_ks_matrix 7 6.6 0.000 0.000 211.957 211.957 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 211.957 211.957 hfx_ks_matrix 7 8.6 0.000 0.000 207.959 207.960 dbt_total 849 11.0 0.010 0.010 155.624 155.624 hfx_ri_update_ks 7 9.6 0.000 0.000 116.707 116.707 hfx_ri_update_ks_Pmat 7 10.6 22.905 23.042 116.702 116.702 qs_energies 1 3.0 0.000 0.000 111.312 111.312 scf_env_do_scf 1 4.0 0.000 0.000 109.412 109.412 qs_ks_update_qs_env 8 6.0 0.000 0.000 107.322 107.322 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 104.642 104.642 hfx_ri_update_forces 1 7.0 1.083 1.084 91.250 91.251 dbt_contract 207 12.4 0.057 0.057 87.091 87.091 dbt_tas_total 369 13.4 0.087 0.087 70.851 70.851 dbt_tas_multiply 216 13.5 0.001 0.001 67.920 67.920 dbt_copy 423 11.8 0.047 0.048 63.193 64.066 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.774 57.774 dbt_tas_dbm 216 15.5 0.002 0.002 53.304 53.304 init_scf_loop 2 5.0 0.000 0.000 51.637 51.637 dbm_multiply 216 17.5 50.065 50.113 50.065 50.113 hfx_ri_forces_Pmat_3c 1 8.0 3.591 3.647 49.615 49.631 dbt_reshape 175 13.2 21.868 21.972 48.478 48.850 precalc_derivatives 1 8.0 2.325 2.337 35.432 35.432 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.048 34.048 mp_waitall_2 1022 16.5 24.543 24.558 24.543 24.558 dbt_tas_mm_2 91 16.5 0.001 0.001 22.790 22.790 dbt_communicate_buffer 175 14.2 0.005 0.005 20.495 20.498 dbt_tas_reserve_blocks_index 1323 15.4 1.770 1.774 19.347 19.803 build_3c_derivatives 3 9.0 3.258 3.571 18.989 18.996 dbt_crop 372 13.7 14.447 14.499 18.733 18.863 dbm_reserve_blocks 1491 16.3 18.227 18.673 18.227 18.673 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.441 17.442 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.553 16.662 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.579 16.579 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.161 16.161 dbt_reserve_blocks_index 889 14.5 0.633 0.635 15.807 15.864 dbt_reserve_blocks_index_array 859 13.5 0.008 0.009 15.503 15.558 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.392 11.751 dbt_tas_copy 248 12.5 4.807 4.964 8.734 9.295 mp_sync 2901 12.8 7.493 7.747 7.493 7.747 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.436 5.436 dbt_tas_replicate 168 15.1 2.473 2.491 5.355 5.406 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.680 4.682 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.712 1.712 4.559 4.559 dbt_tas_reserve_blocks_templat 266 13.6 0.110 0.111 3.991 4.393 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=216.474, 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=78.86599999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.065, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.543, 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=22.905, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.868, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.227, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.012 107.597 107.597 qs_energies 1 2.0 0.000 0.000 107.395 107.395 mp2_main 1 3.0 0.000 0.000 100.074 100.074 mp2_gpw_main 1 4.0 0.001 0.001 99.658 99.658 mp2_ri_gpw_compute_in 1 5.0 0.596 0.599 54.027 54.052 mp2_ri_gpw_compute_en 1 5.0 0.115 0.115 45.559 45.583 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 45.291 45.315 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.045 13.045 42.708 42.709 dbcsr_multiply_generic 2666 8.0 0.175 0.176 23.269 23.339 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.331 22.402 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.759 0.762 17.317 17.368 local_gemm 1040 8.0 16.558 16.612 16.558 16.612 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.021 16.519 16.521 make_m2s 5332 9.0 0.062 0.063 13.105 13.139 make_images 5332 10.0 2.324 2.327 12.907 12.939 multiply_cannon 2666 9.0 0.438 0.440 9.444 9.480 hybrid_alltoall_any 6683 11.6 8.635 8.646 8.921 8.933 make_images_data 5332 11.0 0.075 0.076 8.827 8.840 multiply_cannon_loop 2666 10.0 0.205 0.207 8.226 8.256 get_2c_integrals 1 6.0 0.005 0.005 8.138 8.139 fft_wrap_pw1pw2 26668 10.4 0.154 0.157 8.082 8.100 integrate_v_rspace 1338 8.0 1.095 1.100 7.956 7.957 compute_2c_integrals 1 7.0 0.007 0.008 7.530 7.530 collocate_function 1328 8.0 5.347 5.362 7.388 7.392 compute_2c_integrals_loop_lm 1 8.0 0.014 0.024 7.344 7.348 mp2_eri_2c_integrate_gpw 1 9.0 2.162 2.168 7.329 7.343 scf_env_do_scf 1 3.0 0.000 0.000 6.407 6.408 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.407 6.408 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.275 4.331 6.189 6.231 mp2_ri_gpw_compute_en_comm 221 7.0 1.076 1.079 5.917 6.003 grid_integrate_task_list 1338 9.0 5.485 5.514 5.485 5.514 mp2_ri_gpw_compute_en_ener 1040 7.0 5.243 5.278 5.243 5.278 qs_scf_new_mos 10 5.0 0.000 0.000 4.704 4.711 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.024 4.564 4.597 multiply_cannon_multrec 2676 11.0 1.817 1.843 3.985 4.029 pw_gpu_r3dc1d_3d 13282 12.2 3.967 3.995 3.967 3.995 mp_sendrecv_dm3 442 8.0 3.784 3.869 3.784 3.869 eigensolver 11 5.8 0.002 0.002 3.322 3.324 potential_pw2rs 2666 10.0 0.107 0.108 2.885 2.955 pw_gpu_c1dr3d_3d 13280 12.7 2.838 2.881 2.838 2.881 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.629 2.630 cp_fm_diag_elpa_base 11 7.8 2.534 2.555 2.627 2.628 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.540 2.557 collocate_single_gaussian 1328 10.0 0.101 0.102 2.463 2.498 replicate_iaK_2intgroup 1 6.0 2.262 2.263 2.403 2.403 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.348 2.396 copy_dbcsr_to_fm 1351 8.0 0.037 0.037 2.376 2.381 fill_local_i_aL 884 7.5 2.244 2.246 2.244 2.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=107.597, 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=58.526999999999994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.558, 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=13.045, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.635, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.485, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.347, 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 0.090 0.090 212.968 212.968 qs_energies 1 2.0 0.000 0.000 211.725 211.726 scf_env_do_scf 1 3.0 0.000 0.000 197.705 197.705 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 197.705 197.705 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.118 107.224 rebuild_ks_matrix 15 6.0 0.000 0.000 106.905 107.011 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.904 107.011 qs_vxc_create 15 8.0 0.092 0.109 64.091 64.117 qs_scf_new_mos 15 5.0 0.001 0.001 58.409 58.546 fft_wrap_pw1pw2 1086 10.0 0.030 0.030 56.200 56.262 calculate_dispersion_nonloc 15 9.0 11.360 11.422 54.961 54.971 eigensolver 15 6.0 0.002 0.003 47.493 47.571 sum_up_and_integrate 15 8.0 0.001 0.001 41.214 41.348 integrate_v_rspace 15 9.0 0.049 0.049 41.187 41.321 grid_integrate_task_list 15 10.0 33.602 33.709 33.602 33.709 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.484 29.484 calculate_rho_elec 16 6.0 0.192 0.193 29.484 29.484 pw_gpu_c1dr3d_3d_ps 585 12.1 5.857 6.029 29.254 29.327 fft_wrap_pw1pw2_150 765 11.0 0.005 0.006 29.208 29.257 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.124 29.128 cp_fm_diag_elpa_base 15 8.0 27.189 27.779 29.118 29.119 pw_gpu_r3dc1d_3d_ps 501 11.9 5.419 5.630 26.909 26.919 grid_collocate_task_list 16 7.0 17.254 17.293 17.254 17.293 cp_fm_cholesky_restore 45 7.0 16.325 17.066 16.325 17.066 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.088 14.141 density_rs2pw 16 7.0 0.002 0.002 12.015 12.061 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.587 10.587 mp_alltoall_z22v 1086 14.0 10.273 10.545 10.273 10.545 vdW_energy 15 10.0 10.034 10.036 10.034 10.036 pw_gpu_ffc 585 13.1 9.414 9.421 9.414 9.421 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.224 9.264 xc_vxc_pw_create 15 9.0 0.191 0.191 9.038 9.039 pw_gpu_cff 501 12.9 8.973 9.010 8.973 9.010 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.483 7.602 potential_pw2rs 15 10.0 0.007 0.007 7.536 7.563 pw_gpu_sf 585 13.1 7.298 7.310 7.298 7.310 pw_gpu_fg 501 12.9 6.857 6.864 6.857 6.864 x_to_yz 585 13.1 1.082 1.086 6.649 6.729 dbcsr_complete_redistribute 46 8.3 1.870 1.933 6.399 6.487 yz_to_x 501 12.9 0.895 0.899 5.602 5.794 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.786 5.787 xc_pw_derive 90 11.0 0.001 0.001 5.352 5.356 xc_rho_set_and_dset_create 15 10.0 0.133 0.134 5.221 5.224 cp_fm_uplo_to_full 30 8.0 3.970 5.218 3.970 5.218 build_core_ppnl 1 5.0 5.047 5.067 5.047 5.067 gspace_mixing 14 5.0 0.136 0.137 4.301 4.301 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=212.968, 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=107.238, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.602, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.189, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.254, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.325, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.36, 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 2.167 2.180 170.747 170.747 qs_energies 1 2.0 0.000 0.000 168.480 168.482 ls_scf 1 3.0 0.000 0.000 160.820 160.823 ls_scf_main 1 4.0 0.001 0.001 148.774 148.774 density_matrix_trs4 5 5.0 0.004 0.004 118.261 118.266 dbcsr_multiply_generic 95 6.2 0.170 0.171 102.111 102.140 multiply_cannon 95 7.2 1.943 1.981 72.204 72.461 multiply_cannon_loop 95 8.2 0.179 0.179 59.974 60.051 multiply_cannon_multrec 190 9.2 45.911 46.159 51.454 51.662 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.508 28.526 make_m2s 190 7.2 0.015 0.016 25.356 25.495 make_images 190 8.2 5.622 5.630 24.781 24.921 matrix_ls_to_qs 5 6.0 0.000 0.000 18.643 18.683 dbcsr_complete_redistribute 11 7.5 11.386 11.445 15.968 16.038 matrix_decluster 5 7.0 0.000 0.000 14.556 14.614 arnoldi_extremal 6 6.2 0.000 0.000 12.205 12.209 arnoldi_normal_ev 6 7.2 0.005 0.005 12.204 12.209 build_subspace 12 8.2 0.034 0.034 11.948 11.948 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.887 11.944 rebuild_ks_matrix 6 7.2 0.000 0.000 11.544 11.546 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.544 11.546 build_dftb_coulomb 6 9.2 0.861 0.861 11.218 11.219 dbcsr_matrix_vector_mult 310 9.0 0.080 0.081 10.867 10.915 make_images_data 190 9.2 0.007 0.007 10.331 10.408 dbcsr_matrix_vector_mult_local 310 10.0 10.349 10.397 10.354 10.402 ls_scf_init_scf 1 4.0 0.000 0.000 10.263 10.264 tb_ewald_overlap 6 10.2 9.791 10.021 9.791 10.021 hybrid_alltoall_any 201 10.0 6.758 6.859 9.902 9.998 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.202 8.206 calculate_norms 380 9.2 7.963 8.133 7.963 8.133 dbcsr_finalize 277 7.6 0.097 0.102 7.922 8.083 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.598 7.598 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.434 7.438 dbcsr_merge_all 247 8.6 1.519 1.688 7.292 7.437 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.954 7.030 build_neighbor_lists_sab_tbe 1 5.0 6.756 6.831 6.756 6.831 setup_rec_index_2d 190 8.2 5.367 5.393 5.367 5.393 dbcsr_copy 443 8.0 0.941 0.979 5.040 5.097 dbcsr_special_finalize 285 9.2 0.005 0.005 4.989 4.996 dbcsr_data_new 3509 9.3 4.759 4.943 4.759 4.943 dbcsr_sort_indices 643 10.1 4.738 4.739 4.738 4.739 dbcsr_add_d 130 6.0 0.001 0.001 4.540 4.712 dbcsr_add_anytype 130 7.0 1.958 1.958 4.539 4.711 dbcsr_dot 66 6.3 4.116 4.145 4.419 4.580 dbcsr_mm_accdrv_process 8119 10.0 0.443 0.504 4.363 4.388 dbcsr_copy_into_existing 5 8.0 4.086 4.105 4.087 4.105 dbcsr_mm_accdrv_process_sort 8119 11.0 3.861 3.884 3.861 3.884 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.866 3.881 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.866 3.881 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.835 3.850 dbcsr_mm_accdrv_init 95 11.2 0.355 0.514 3.834 3.850 tree_to_linear_d 11 10.5 3.709 3.711 3.709 3.711 mp_waitall_1 2666 10.6 3.486 3.701 3.486 3.701 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=170.747, 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=85.34700000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.911, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.386, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.349, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.791, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.963, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 52.528 52.528 lib_test 1 2.0 0.000 0.000 52.521 52.521 dbcsr_run_tests 3 3.0 0.000 0.000 52.520 52.520 test_multiplies_multiproc 3 4.0 0.001 0.001 40.712 40.775 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.387 31.397 multiply_cannon 9 6.0 0.333 0.640 20.730 21.240 multiply_cannon_loop 9 7.0 0.003 0.003 19.072 19.329 multiply_cannon_multrec 18 8.0 9.960 10.143 17.653 17.908 dbcsr_make_random_matrix 9 4.0 8.089 8.146 11.623 11.686 dbcsr_finalize 27 5.7 0.001 0.001 7.940 7.948 dbcsr_merge_all 18 6.5 3.906 3.916 7.799 7.802 dbcsr_mm_accdrv_process 8199 9.0 1.328 1.386 7.456 7.517 dbcsr_redistribute 9 5.0 3.820 3.829 6.428 6.438 make_m2s 18 6.0 0.001 0.001 5.442 5.452 make_images 18 7.0 0.379 0.385 5.404 5.415 dbcsr_mm_accdrv_process_sort 8199 10.0 5.065 5.084 5.065 5.084 make_images_data 18 8.0 0.001 0.001 3.187 3.197 hybrid_alltoall_any 18 9.0 2.616 2.619 3.131 3.142 mp_alltoall_d11v 27 6.0 2.283 2.284 2.283 2.284 tree_to_linear_d 9 7.0 2.021 2.021 2.021 2.021 dbcsr_data_release 507 7.7 1.779 1.785 1.779 1.785 dbcsr_data_copy_aa2 18 7.5 1.724 1.733 1.724 1.733 dbcsr_data_new 354 7.4 1.138 1.182 1.138 1.182 jit_kernel_multiply 5 10.0 1.062 1.161 1.062 1.161 dbcsr_destroy 111 5.9 0.019 0.021 1.090 1.096 dbcsr_checksum 6 5.0 1.075 1.082 1.085 1.085 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.528, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.687999999999995, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.96, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.089, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.065, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.906, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.82, 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 0.059 0.061 215.732 215.732 qs_mol_dyn_low 1 2.0 0.005 0.005 214.048 214.083 qs_forces 6 3.8 0.001 0.001 134.989 134.989 qs_energies 6 4.8 0.001 0.001 127.418 127.418 scf_env_do_scf 6 5.8 0.001 0.001 120.303 120.303 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 112.823 112.824 velocity_verlet 5 3.0 0.003 0.003 101.826 101.878 rebuild_ks_matrix 119 8.1 0.001 0.001 93.354 93.356 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 93.353 93.356 qs_ks_update_qs_env 119 7.3 0.001 0.002 88.121 88.123 fft_wrap_pw1pw2 2059 12.4 0.046 0.048 74.018 74.080 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 70.999 71.037 qs_vxc_create 119 10.1 0.002 0.002 59.286 59.287 xc_vxc_pw_create 119 11.1 1.631 1.635 59.284 59.285 xc_pw_derive 714 13.1 0.011 0.011 41.491 41.525 qmmm_el_coupling 6 3.8 0.000 0.000 41.126 41.126 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 41.120 41.120 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.555 39.826 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.602 10.638 39.667 39.697 qmmm_forces 6 3.8 0.002 0.002 35.164 35.164 qmmm_elec_gaussian_low_G 6 6.8 34.635 34.904 34.635 34.904 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.142 34.780 pw_gpu_r3dc1d_3d_ps 964 14.0 9.585 9.613 34.291 34.321 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.737 33.375 xc_rho_set_and_dset_create 119 12.1 2.542 2.565 29.452 29.486 qmmm_forces_gaussian_low_G 6 6.8 27.490 28.114 27.490 28.114 xc_pw_divergence 119 12.1 0.006 0.007 27.777 27.813 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.567 24.804 calculate_rho_elec 119 8.3 1.171 1.171 24.566 24.803 mp_alltoall_z22v 2059 16.4 18.890 18.912 18.890 18.912 density_rs2pw 119 9.3 0.009 0.009 18.183 18.445 sum_up_and_integrate 119 10.1 0.005 0.005 16.803 16.845 integrate_v_rspace 119 11.1 0.022 0.022 16.609 16.650 x_to_yz 1095 15.8 2.445 2.455 12.725 12.728 dbcsr_multiply_generic 2598 12.3 0.107 0.108 11.578 11.722 potential_pw2rs 119 12.1 0.035 0.035 10.938 10.940 yz_to_x 964 15.0 1.840 1.851 10.450 10.469 multiply_cannon 2598 13.3 0.237 0.239 9.843 10.103 qs_ks_ddapc 119 10.1 0.003 0.003 9.744 9.754 multiply_cannon_loop 2598 14.3 0.267 0.269 9.326 9.582 pw_gpu_sf 1095 15.8 9.259 9.281 9.259 9.281 pw_gpu_fg 964 15.0 8.696 8.714 8.696 8.714 init_scf_loop 6 6.8 0.000 0.000 7.476 7.477 qs_scf_new_mos 113 7.2 0.001 0.001 7.128 7.132 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.127 7.131 pw_gpu_ffc 1095 15.8 7.061 7.074 7.061 7.074 multiply_cannon_multrec 5196 15.3 3.216 3.273 6.905 6.974 ot_scf_mini 113 9.2 0.002 0.002 6.836 6.837 grid_integrate_task_list 119 12.1 5.649 5.691 5.649 5.691 xc_functional_eval 238 13.1 0.003 0.003 5.544 5.563 pw_gpu_cff 964 15.0 5.488 5.489 5.488 5.489 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.266 5.266 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.246 5.261 qmmm_forces_with_gaussian_LG 6 7.8 5.246 5.261 5.246 5.261 grid_collocate_task_list 119 9.3 5.164 5.181 5.164 5.181 pw_poisson_solve 125 9.9 0.004 0.004 4.967 4.977 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.921 4.921 qmmm_elec_with_gaussian_LG 6 7.8 4.921 4.921 4.921 4.921 init_scf_run 6 5.8 0.000 0.000 4.801 4.801 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.801 4.801 ot_mini 113 10.2 0.001 0.001 4.785 4.787 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=215.732, 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=114.53, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.635, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.49, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.89, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.602, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.585, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container fedf672262bc ---> 245c7ff3fecd Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 02961daeaa68 ---> Removed intermediate container 02961daeaa68 ---> 25cdc6035ba2 Step 47/47 : ENTRYPOINT [] ---> Running in 68486e647e45 ---> Removed intermediate container 68486e647e45 ---> f76cf2c995e4 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built f76cf2c995e4 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: 2026-08-07 07:28:24+00:00