StartDate: 2026-07-22 06:07:19+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 11454568b3b64c06fd1d9a04192d590a800ebec1 CommitTime: 2026-07-21 14:13:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Fix conventions in mode_selective.F (#5614) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=11454568b3b64c06fd1d9a04192d590a800ebec1 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 423.4MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 76d70e9311d8 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 25455e6eca42 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 177.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 4.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 576.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.1.2.tar.bz2 -O libxc-7.1.2.tar.bz2 libxc-7.1.2.tar.bz2: OK Checksum of libxc-7.1.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.1.2 Step libxc took 143.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 25455e6eca42 ---> 3d8cf71e7538 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 32a29b29ae96 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in f548be1b0418 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-2.0.0.tar.gz -O libxsmm-2.0.0.tar.gz libxsmm-2.0.0.tar.gz: OK Checksum of libxsmm-2.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.0.0 Step libxsmm took 23.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 Step libxs took 8.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --quiet https://www.cp2k.org/static/downloads/libGint-v1.tar.gz -O libGint-v1.tar.gz libGint-v1.tar.gz: OK Checksum of libGint-v1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libGint-v1 Step libGint took 129.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 39.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 73.00 seconds. ---> Removed intermediate container f548be1b0418 ---> c949f215e3ee Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> bfea69ccd23c Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 65191a2041dc ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.002.tar.gz -O elpa-2026.02.002.tar.gz elpa-2026.02.002.tar.gz: OK Checksum of elpa-2026.02.002.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia Step elpa took 352.00 seconds. ---> Removed intermediate container 65191a2041dc ---> ecf0f10d0cc1 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 4b2c7d723ca9 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in d082265713ac ==================== 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 79.00 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 d082265713ac ---> 676f744f7437 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 97d65c10a6ce Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 1b201885a784 ==================== 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 140.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 16.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 14.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 9.00 seconds. ---> Removed intermediate container 1b201885a784 ---> 08a37a64971a Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> b4ccbb3fbdf6 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 64577ab1f217 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 45.00 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 23.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 25.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 472.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 64577ab1f217 ---> c064662f4fe1 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> a86ce477ae2d Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 891c127ee0e6 ==================== 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 136.00 seconds. ---> Removed intermediate container 891c127ee0e6 ---> 5b750495df82 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 66c5bf4e7bc0 ---> Removed intermediate container 66c5bf4e7bc0 ---> 0306530bf09b Step 34/46 : COPY ./src ./src ---> 6cf44b34aa57 Step 35/46 : COPY ./data ./data ---> 6263c7ced2ae Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> d63534b0bb60 Step 37/46 : COPY ./cmake ./cmake ---> 96965ea086ef Step 38/46 : COPY ./CMakeLists.txt . ---> b447a3596562 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 08efd65ecf7c Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 79806d60f904 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/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 "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/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/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.6s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 79806d60f904 ---> e6698ac988f8 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 5f73047ffa54 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> cf0d364134e8 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> f52258f52291 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0bcc2c71cc02 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.031 106.585 106.585 qs_mol_dyn_low 1 2.0 0.005 0.005 106.110 106.113 qs_forces 11 3.9 0.002 0.002 106.052 106.052 qs_energies 11 4.9 0.001 0.001 94.204 94.205 scf_env_do_scf 11 5.9 0.001 0.001 77.821 77.822 scf_env_do_scf_inner_loop 108 6.5 0.007 0.009 66.100 66.100 velocity_verlet 10 3.0 0.002 0.002 65.763 65.784 rebuild_ks_matrix 119 8.3 0.001 0.001 28.407 28.408 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 28.406 28.407 dbcsr_multiply_generic 2286 12.5 0.164 0.165 27.259 27.291 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.387 26.388 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.637 22.659 calculate_rho_elec 119 8.7 0.941 0.949 22.636 22.658 qs_scf_new_mos 108 7.5 0.001 0.001 22.294 22.313 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.293 22.312 ot_scf_mini 108 9.5 0.003 0.003 20.220 20.222 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.415 17.441 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.953 14.985 sum_up_and_integrate 119 10.3 0.003 0.003 14.718 14.768 integrate_v_rspace 119 11.3 0.376 0.377 14.610 14.661 multiply_cannon 2286 13.5 0.375 0.376 13.533 13.555 multiply_cannon_loop 2286 14.5 0.286 0.290 12.305 12.325 make_m2s 4572 13.5 0.051 0.051 11.960 11.962 make_images 4572 14.5 1.259 1.292 11.764 11.767 ot_mini 108 10.5 0.001 0.001 11.753 11.753 init_scf_loop 11 6.9 0.000 0.000 11.634 11.634 density_rs2pw 119 9.7 0.009 0.009 11.446 11.545 grid_collocate_task_list 119 9.7 10.221 10.294 10.221 10.294 pw_gpu_r3dc1d_3d_ps 606 13.1 2.477 2.479 8.922 8.924 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.469 8.643 pw_gpu_c1dr3d_3d_ps 595 14.2 2.340 2.355 8.462 8.486 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.397 8.397 prepare_preconditioner 11 7.9 0.000 0.000 8.115 8.117 make_preconditioner 11 8.9 0.000 0.000 8.115 8.117 grid_integrate_task_list 119 12.3 7.487 7.538 7.487 7.538 init_scf_run 11 5.9 0.000 0.000 7.283 7.283 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.282 7.282 qs_ot_get_derivative 108 11.5 0.002 0.002 7.182 7.183 hybrid_alltoall_any 4725 16.4 5.114 5.141 7.059 7.093 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.802 7.079 make_images_data 4572 15.5 0.064 0.064 6.933 6.976 multiply_cannon_multrec 4572 15.5 2.090 2.112 6.720 6.765 potential_pw2rs 119 12.3 0.039 0.039 6.747 6.748 ot_diis_step 108 11.5 0.007 0.007 4.545 4.545 mp_alltoall_z22v 1201 15.6 4.493 4.528 4.493 4.528 build_core_ppl_forces 11 5.9 4.264 4.394 4.264 4.394 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.267 4.345 dbcsr_mm_accdrv_process 9594 16.2 1.004 1.308 4.224 4.240 wfi_extrapolate 11 7.9 0.001 0.002 4.210 4.210 mp_waitall_1 64495 16.9 3.979 4.032 3.979 4.032 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.942 3.943 apply_single 119 13.6 0.001 0.001 3.941 3.943 dbcsr_complete_redistribute 329 12.2 1.392 1.412 3.639 3.917 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.732 3.770 calculate_dm_sparse 119 9.5 0.001 0.001 3.606 3.628 qs_ot_get_p 119 10.4 0.002 0.002 3.559 3.559 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.197 3.197 multiply_cannon_sync_h2d 4572 15.5 3.014 3.036 3.014 3.036 transfer_rs2pw 487 10.6 0.009 0.010 2.827 3.001 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.933 2.933 pw_poisson_solve 119 10.3 0.003 0.003 2.923 2.929 jit_kernel_multiply 11 15.6 2.563 2.853 2.563 2.853 qs_create_task_list 11 7.9 0.000 0.000 2.798 2.839 generate_qs_task_list 11 8.9 1.276 1.288 2.797 2.839 yz_to_x 606 14.1 0.510 0.515 2.798 2.814 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.796 2.798 x_to_yz 595 15.2 0.556 0.558 2.761 2.774 calculate_first_density_matrix 1 7.0 0.000 0.000 2.577 2.578 transfer_rs2pw_140 130 11.5 1.656 1.665 2.358 2.535 cp_fm_cholesky_invert 11 10.9 2.531 2.531 2.531 2.531 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.502 2.502 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.375 2.376 qs_ot_p2m_diag 50 11.0 0.092 0.094 2.305 2.305 build_core_ppl 11 7.9 2.212 2.262 2.212 2.262 dbcsr_special_finalize 6858 15.5 0.044 0.044 2.244 2.253 pw_gpu_fg 606 14.1 2.223 2.231 2.223 2.231 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.914 2.193 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.174 2.177 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.585, 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=75.006, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.221, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.487, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.114, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.493, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.264, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 98.876 98.876 qs_mol_dyn_low 1 2.0 0.005 0.005 98.392 98.395 qs_forces 11 3.9 0.002 0.002 98.339 98.340 qs_energies 11 4.9 0.001 0.001 86.310 86.311 scf_env_do_scf 11 5.9 0.001 0.001 69.008 69.008 velocity_verlet 10 3.0 0.002 0.002 62.509 62.528 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 57.118 57.118 rebuild_ks_matrix 107 8.3 0.001 0.001 26.291 26.291 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 26.290 26.290 dbcsr_multiply_generic 1966 12.4 0.150 0.151 24.696 24.711 qs_ks_update_qs_env 107 7.6 0.001 0.001 24.077 24.078 qs_scf_new_mos 96 7.5 0.001 0.001 19.790 19.790 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.789 19.789 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.301 18.315 calculate_rho_elec 107 8.7 0.852 0.860 18.300 18.315 ot_scf_mini 96 9.5 0.003 0.003 17.937 17.937 fft_wrap_pw1pw2 1081 11.6 0.023 0.023 15.920 15.943 sum_up_and_integrate 107 10.3 0.003 0.003 13.842 13.860 integrate_v_rspace 107 11.3 0.344 0.347 13.737 13.756 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.679 13.722 multiply_cannon 1966 13.4 0.339 0.347 12.342 12.352 init_scf_loop 11 6.9 0.000 0.000 11.800 11.801 multiply_cannon_loop 1966 14.4 0.253 0.257 11.294 11.299 make_m2s 3932 13.4 0.045 0.045 10.759 10.781 make_images 3932 14.4 1.119 1.121 10.584 10.606 density_rs2pw 107 9.7 0.008 0.009 10.445 10.563 ot_mini 96 10.5 0.001 0.001 10.510 10.511 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.469 9.469 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.570 8.728 prepare_preconditioner 11 7.9 0.000 0.000 8.271 8.281 make_preconditioner 11 8.9 0.000 0.000 8.271 8.281 pw_gpu_r3dc1d_3d_ps 546 13.1 2.262 2.291 8.147 8.163 pw_gpu_c1dr3d_3d_ps 535 14.2 2.129 2.164 7.744 7.751 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.019 7.296 grid_integrate_task_list 107 12.3 7.240 7.259 7.240 7.259 init_scf_run 11 5.9 0.000 0.000 7.109 7.109 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.108 7.108 grid_collocate_task_list 107 9.7 6.975 7.066 6.975 7.066 qs_ot_get_derivative 96 11.5 0.002 0.002 6.485 6.485 hybrid_alltoall_any 4079 16.3 4.622 4.656 6.395 6.410 multiply_cannon_multrec 3932 15.4 1.815 1.859 6.270 6.289 make_images_data 3932 15.4 0.056 0.057 6.206 6.218 potential_pw2rs 107 12.3 0.036 0.036 6.153 6.156 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.667 4.792 build_core_ppl_forces 11 5.9 4.334 4.440 4.334 4.440 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.328 4.355 mp_alltoall_z22v 1081 15.6 4.135 4.240 4.135 4.240 dbcsr_mm_accdrv_process 8450 16.1 0.808 0.986 4.091 4.147 dbcsr_complete_redistribute 317 12.2 1.346 1.393 3.764 4.056 wfi_extrapolate 11 7.9 0.002 0.002 4.020 4.020 ot_diis_step 96 11.5 0.006 0.006 4.004 4.004 qs_create_task_list 11 7.9 0.000 0.000 3.760 3.859 generate_qs_task_list 11 8.9 1.578 1.592 3.760 3.858 mp_waitall_1 55487 16.8 3.536 3.666 3.536 3.666 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.525 3.527 apply_single 107 13.6 0.001 0.001 3.525 3.527 calculate_dm_sparse 107 9.5 0.001 0.001 3.367 3.367 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.296 3.296 qs_ot_get_p 107 10.4 0.001 0.001 3.133 3.136 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.991 3.023 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.974 2.977 jit_kernel_multiply 12 15.7 2.686 2.816 2.686 2.816 multiply_cannon_sync_h2d 3932 15.4 2.711 2.779 2.711 2.779 transfer_rs2pw 439 10.6 0.009 0.009 2.586 2.716 pw_poisson_solve 107 10.3 0.003 0.003 2.699 2.701 yz_to_x 546 14.1 0.466 0.469 2.569 2.617 calculate_first_density_matrix 1 7.0 0.000 0.000 2.611 2.611 cp_fm_cholesky_invert 11 10.9 2.603 2.603 2.603 2.603 x_to_yz 535 15.2 0.514 0.517 2.546 2.594 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.396 2.397 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.356 2.385 transfer_rs2pw_140 118 11.5 1.533 1.562 2.154 2.294 build_core_ppl 11 7.9 2.234 2.264 2.234 2.264 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.174 2.175 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.874 2.156 build_kinetic_matrix_low 22 6.9 1.994 2.011 2.104 2.121 dbcsr_special_finalize 5898 15.4 0.040 0.041 2.064 2.075 build_overlap_matrix_low 22 6.9 1.940 1.949 2.050 2.058 qs_ot_p2m_diag 44 11.0 0.083 0.085 2.049 2.051 pw_gpu_fg 546 14.1 2.009 2.032 2.009 2.032 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.876, 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=71.57000000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.24, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.975, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.622, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.334, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.135, 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 0.051 253.674 253.674 qs_mol_dyn_low 1 2.0 0.005 0.005 252.888 252.893 qs_forces 11 3.9 0.002 0.002 252.830 252.830 qs_energies 11 4.9 0.001 0.001 218.925 218.926 velocity_verlet 10 3.0 0.002 0.002 199.162 199.182 scf_env_do_scf 11 5.9 0.001 0.002 196.525 196.526 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 171.079 171.079 rebuild_ks_matrix 117 8.5 0.001 0.001 130.323 130.327 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 130.322 130.326 qs_ks_update_qs_env 120 7.8 0.001 0.001 115.902 115.907 fft_wrap_pw1pw2 2000 12.9 0.051 0.051 72.619 72.767 qs_vxc_create 117 10.5 0.004 0.004 69.853 69.868 xc_vxc_pw_create 117 11.5 1.570 1.596 69.849 69.864 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.842 68.980 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.659 62.666 calculate_rho_elec 117 8.9 1.336 1.336 62.658 62.665 sum_up_and_integrate 117 10.5 0.003 0.003 45.309 45.316 integrate_v_rspace 117 11.5 0.230 0.231 45.096 45.104 grid_collocate_task_list 117 9.9 41.948 42.049 41.948 42.049 xc_rho_set_and_dset_create 117 12.5 0.973 0.995 41.106 41.272 xc_pw_derive 702 13.5 0.011 0.011 40.478 40.644 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.194 11.228 39.039 39.054 pw_gpu_r3dc1d_3d_ps 947 14.5 10.087 10.155 33.517 33.649 grid_integrate_task_list 117 12.5 33.377 33.393 33.377 33.393 xc_pw_divergence 117 12.5 0.007 0.007 26.711 26.843 init_scf_loop 14 6.8 0.001 0.001 25.378 25.378 mp_alltoall_z22v 2000 16.9 20.009 20.285 20.009 20.285 density_rs2pw 117 9.9 0.010 0.010 19.340 19.434 dbcsr_multiply_generic 2035 12.5 0.159 0.159 19.196 19.213 xc_functional_eval 117 13.5 0.002 0.002 18.884 19.045 pbe_lda_eval 117 14.5 18.882 19.043 18.882 19.043 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.391 18.624 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.266 15.267 qs_scf_new_mos 106 7.8 0.001 0.001 14.191 14.194 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.190 14.193 x_to_yz 1053 16.2 2.746 2.763 13.372 13.423 ot_scf_mini 106 9.8 0.003 0.003 12.712 12.715 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.539 12.540 potential_pw2rs 117 12.5 0.063 0.063 11.488 11.499 yz_to_x 947 15.5 1.877 1.879 11.260 11.467 build_core_ppl_forces 11 5.9 9.431 9.667 9.431 9.667 multiply_cannon 2035 13.5 0.338 0.339 9.529 9.535 init_scf_run 11 5.9 0.000 0.000 9.339 9.339 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.338 9.338 prepare_preconditioner 14 7.8 0.000 0.000 9.159 9.162 make_preconditioner 14 8.8 0.000 0.000 9.159 9.162 pw_gpu_sf 1053 16.2 8.534 8.573 8.534 8.573 multiply_cannon_loop 2035 14.5 0.259 0.261 8.410 8.440 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.055 8.145 make_m2s 4070 13.5 0.049 0.050 8.117 8.122 make_images 4070 14.5 1.064 1.067 7.918 7.924 ot_mini 106 10.8 0.001 0.001 7.744 7.745 pw_gpu_fg 947 15.5 7.583 7.584 7.583 7.584 wfi_extrapolate 11 7.9 0.002 0.002 7.204 7.204 pw_gpu_ffc 1053 16.2 5.920 5.950 5.920 5.950 build_overlap_matrix_low 22 6.9 5.651 5.674 5.744 5.767 build_kinetic_matrix_low 22 6.9 5.639 5.660 5.738 5.759 pw_poisson_solve 117 10.5 0.003 0.003 5.068 5.082 transfer_rs2pw 479 10.8 0.010 0.010 4.652 4.850 qs_ot_get_derivative 106 11.8 0.002 0.002 4.778 4.779 make_full_single_inverse 14 9.8 0.002 0.002 4.623 4.625 pw_gpu_cff 947 15.5 4.522 4.528 4.522 4.528 multiply_cannon_multrec 4070 15.5 1.742 1.773 4.438 4.475 pw_derive 1053 13.8 4.329 4.338 4.329 4.338 make_images_data 4070 15.5 0.059 0.059 4.242 4.248 hybrid_alltoall_any 4213 16.4 2.957 2.977 4.224 4.226 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.071 4.118 transfer_rs2pw_200 128 11.7 2.762 2.778 3.870 4.066 make_full_inverse_cholesky 14 9.8 0.001 0.001 3.723 3.888 build_core_ppl 11 7.9 3.720 3.797 3.720 3.797 mp_waitall_1 57459 16.9 3.646 3.691 3.646 3.691 transfer_pw2rs 479 13.4 0.007 0.007 3.281 3.283 ot_diis_step 106 11.8 0.006 0.006 2.945 2.945 pw_copy 1755 13.0 2.918 2.927 2.918 2.927 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.923 2.925 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.041 2.885 2.885 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.738 2.749 gev_build_subspace 23 11.5 0.012 0.012 2.701 2.701 qs_create_task_list 11 7.9 0.000 0.000 2.648 2.687 generate_qs_task_list 11 8.9 1.472 1.489 2.647 2.687 transfer_pw2rs_200 128 14.1 1.692 1.706 2.621 2.622 dbcsr_complete_redistribute 323 11.8 0.988 0.997 2.343 2.541 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.505 2.505 apply_single 120 13.8 0.001 0.001 2.504 2.505 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.477 2.482 2.483 2.488 dbcsr_mm_accdrv_process 9388 16.2 0.800 1.257 2.415 2.420 pw_poisson_set 118 11.5 0.005 0.005 2.291 2.304 calculate_dm_sparse 117 9.7 0.001 0.001 2.235 2.235 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.111 2.112 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.106 2.108 pw_integral_ab_c1d_c1d_gs 117 11.5 1.932 1.936 1.966 1.971 qs_ot_get_p 120 10.5 0.001 0.001 1.770 1.772 multiply_cannon_sync_h2d 4070 15.5 1.740 1.766 1.740 1.766 pw_axpy 1170 12.0 1.695 1.706 1.695 1.706 dbcsr_special_finalize 6105 15.5 0.038 0.038 1.619 1.624 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.561 1.614 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.431 1.590 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.579 1.581 mp_sendrecv_dv 479 12.8 1.351 1.535 1.351 1.535 jit_kernel_multiply 13 15.1 1.060 1.513 1.060 1.513 dbcsr_merge_single_wm 4070 16.5 0.144 0.146 1.495 1.500 cp_fm_cholesky_invert 14 10.8 1.462 1.462 1.462 1.462 calculate_rho_core 11 7.9 0.177 0.178 1.369 1.455 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.352 1.439 dbcsr_dot 1125 12.2 1.267 1.271 1.346 1.347 calculate_first_density_matrix 1 7.0 0.000 0.000 1.294 1.294 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.030 1.076 dbcsr_sort_data 4070 17.5 1.057 1.058 1.057 1.058 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.006 1.007 dbcsr_finalize 4628 13.9 0.066 0.066 0.969 1.004 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.813 0.973 mp_sum_d 3821 11.6 0.569 0.939 0.569 0.939 dbcsr_merge_all 4098 15.1 0.187 0.187 0.851 0.887 dbcsr_copy 7812 13.3 0.214 0.215 0.867 0.871 build_core_ppnl_forces 11 5.9 0.855 0.862 0.855 0.862 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.857 0.859 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.844 0.846 calculate_ptrace_kp 234 9.5 0.001 0.001 0.843 0.845 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.835 0.835 grid_create_task_list 11 9.9 0.811 0.823 0.811 0.823 mp_alltoall_d11v 1899 13.8 0.814 0.822 0.814 0.822 cp_fm_cholesky_decompose 28 10.5 0.738 0.784 0.738 0.784 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.721 0.725 make_images_pack 4070 15.5 0.691 0.700 0.707 0.716 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.703 0.703 cp_fm_uplo_to_full 47 13.4 0.526 0.696 0.526 0.696 qs_init_subsys 1 2.0 0.001 0.001 0.690 0.690 qs_env_setup 1 3.0 0.000 0.000 0.682 0.683 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.682 0.683 pw_env_rebuild 1 5.0 0.000 0.000 0.682 0.683 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.666 0.666 cp_fm_diag_elpa_base 19 14.0 0.655 0.657 0.665 0.665 pw_grid_setup 4 6.0 0.000 0.000 0.654 0.655 pw_grid_setup_internal 4 7.0 0.008 0.008 0.643 0.644 transfer_rs2pw_70 117 11.9 0.418 0.419 0.606 0.608 make_basis_sm 14 9.3 0.001 0.001 0.599 0.600 dbcsr_copy_into_existing 22 7.9 0.592 0.595 0.593 0.596 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.578 0.578 pw_zero 585 13.0 0.574 0.576 0.574 0.576 acc_transpose_blocks 4070 15.5 0.026 0.026 0.565 0.569 calculate_ecore_overlap 22 5.9 0.001 0.002 0.292 0.568 dbcsr_mm_accdrv_process_sort 9388 17.2 0.555 0.557 0.555 0.557 pw_grid_sort 4 8.0 0.378 0.378 0.513 0.514 transfer_pw2rs_70 117 14.5 0.332 0.333 0.511 0.512 dbcsr_sort_indices 10929 16.5 0.464 0.465 0.464 0.465 parallel_gemm_fm_cosma 96 8.9 0.431 0.432 0.431 0.432 ot_scf_init 14 7.8 0.002 0.002 0.425 0.431 compute_matrix_w 11 5.9 0.000 0.000 0.428 0.430 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.428 0.430 reorthogonalize_vectors 10 9.0 0.000 0.000 0.423 0.424 dbcsr_data_copy_aa2 2343 15.5 0.408 0.417 0.408 0.417 mp_alltoall_i22 633 13.6 0.223 0.394 0.223 0.394 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.250 0.250 0.380 0.380 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.362 0.364 dbcsr_desymmetrize_deep 143 11.8 0.095 0.095 0.353 0.354 distribute_tasks 11 9.9 0.348 0.352 0.348 0.352 dbcsr_add_d 1795 13.1 0.003 0.003 0.343 0.346 dbcsr_add_anytype 1795 14.1 0.183 0.184 0.340 0.343 mp_sum_l 6134 13.5 0.305 0.336 0.305 0.336 setup_rec_index_2d 4070 14.5 0.321 0.327 0.321 0.327 pw_scale 468 12.0 0.317 0.320 0.317 0.320 integrate_v_core_rspace 11 7.9 0.074 0.074 0.307 0.310 multiply_cannon_multrec_finali 2035 16.5 0.005 0.006 0.281 0.282 dbcsr_mm_multrec_finalize 2035 17.5 0.025 0.025 0.275 0.277 pw_multiply_with 117 11.5 0.271 0.273 0.271 0.273 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.268 0.269 dbcsr_make_untransposed_blocks 2481 13.4 0.251 0.254 0.264 0.267 acc_transpose_blocks_kernels 4070 16.5 0.056 0.056 0.260 0.261 acc_transpose_blocks_sync 12210 16.5 0.253 0.259 0.253 0.259 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=253.674, 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=128.264, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.948, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.377, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.009, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.882, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.194, 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 0.211 0.212 1092.133 1092.133 qs_mol_dyn_low 1 2.0 0.004 0.005 1089.623 1089.627 qs_forces 11 3.9 0.002 0.002 1089.569 1089.569 qs_energies 11 4.9 0.001 0.001 980.744 980.744 scf_env_do_scf 11 5.9 0.001 0.002 940.012 940.012 velocity_verlet 10 3.0 0.002 0.002 869.975 869.994 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 843.529 843.529 rebuild_ks_matrix 117 8.5 0.001 0.001 795.487 795.493 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 795.487 795.492 qs_ks_update_qs_env 119 7.8 0.001 0.001 702.233 702.237 qs_vxc_create 117 10.5 0.004 0.004 545.976 545.978 xc_vxc_pw_create 117 11.5 4.977 4.988 545.972 545.974 fft_wrap_pw1pw2 3053 12.6 0.076 0.078 454.114 455.897 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 435.695 437.535 xc_rho_set_and_dset_create 117 12.5 6.406 6.414 410.918 412.595 xc_functional_eval 234 13.5 0.004 0.004 302.982 304.672 libxc_lda_eval 234 14.5 302.972 304.661 302.979 304.668 qs_rho_update_rho_low 117 7.9 0.001 0.001 236.405 236.410 calculate_rho_elec 234 8.9 7.366 7.370 236.403 236.408 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.982 130.408 226.598 228.345 pw_gpu_c1dr3d_3d_ps 1521 15.1 128.388 128.785 227.419 227.456 xc_pw_derive 702 13.5 0.013 0.013 195.508 197.236 sum_up_and_integrate 117 10.5 0.005 0.005 192.647 192.987 integrate_v_rspace 234 11.5 0.463 0.466 191.732 192.069 density_rs2pw 234 9.9 0.022 0.022 174.394 174.735 xc_pw_divergence 117 12.5 0.007 0.007 128.666 130.436 potential_pw2rs 234 12.5 0.303 0.308 102.337 102.372 init_scf_loop 13 6.8 0.001 0.001 96.413 96.414 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 94.084 94.084 grid_integrate_task_list 234 12.5 88.932 89.307 88.932 89.307 mp_alltoall_z22v 3053 16.6 77.893 78.721 77.893 78.721 grid_collocate_task_list 234 9.9 54.468 54.794 54.468 54.794 yz_to_x 1532 15.1 8.039 8.081 48.557 49.829 x_to_yz 1521 16.1 10.105 10.111 47.480 47.877 transfer_rs2pw 947 10.9 0.022 0.022 38.350 38.696 transfer_rs2pw_400 245 11.8 27.385 27.576 33.553 33.885 transfer_pw2rs 947 13.5 0.018 0.018 31.426 31.426 pw_gpu_sf 1521 16.1 31.369 31.374 31.369 31.374 pw_gpu_fg 1532 15.1 30.569 30.608 30.569 30.608 transfer_pw2rs_400 245 14.3 22.351 22.426 27.918 27.920 init_scf_run 11 5.9 0.000 0.000 25.825 25.825 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.824 25.824 wfi_extrapolate 11 7.9 0.002 0.002 21.992 21.992 pw_gpu_ffc 1521 16.1 20.154 20.186 20.154 20.186 dbcsr_multiply_generic 2100 12.6 0.161 0.164 19.702 20.050 pw_poisson_solve 117 10.5 0.004 0.004 18.809 18.821 pw_gpu_cff 1532 15.1 17.328 17.333 17.328 17.333 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 14.676 14.701 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.445 14.464 qs_scf_new_mos 106 7.8 0.001 0.001 14.436 14.444 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.435 14.443 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.374 14.374 pw_derive 1053 13.8 13.018 13.019 13.018 13.019 ot_scf_mini 106 9.8 0.003 0.003 12.936 12.941 pw_copy 2223 13.1 9.921 9.931 9.921 9.931 multiply_cannon 2100 13.6 0.337 0.339 9.568 9.592 mp_waitall_1 59747 17.0 9.259 9.323 9.259 9.323 pw_integral_ab_c1d_c1d_gs 117 11.5 8.608 8.664 8.997 8.999 prepare_preconditioner 13 7.8 0.000 0.000 8.958 8.962 make_preconditioner 13 8.8 0.000 0.000 8.958 8.962 multiply_cannon_loop 2100 14.6 0.267 0.268 8.443 8.463 make_m2s 4200 13.6 0.048 0.049 8.089 8.090 mp_sendrecv_dv 947 12.9 7.482 8.011 7.482 8.011 ot_mini 106 10.8 0.001 0.001 7.897 7.904 make_images 4200 14.6 1.084 1.086 7.892 7.892 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.424 7.471 pw_poisson_set 118 11.5 0.007 0.007 7.260 7.273 build_core_ppl_forces 11 5.9 6.805 6.877 6.805 6.877 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.536 6.548 pw_axpy 1638 11.7 6.278 6.288 6.278 6.288 calculate_rho_core 11 7.9 0.470 0.471 5.251 5.269 build_kinetic_matrix_low 22 6.9 4.935 4.961 5.024 5.051 build_overlap_matrix_low 22 6.9 4.854 4.880 4.937 4.963 qs_ot_get_derivative 106 11.8 0.002 0.002 4.912 4.918 multiply_cannon_multrec 4200 15.6 1.826 1.842 4.507 4.524 make_full_single_inverse 13 9.8 0.002 0.002 4.360 4.361 hybrid_alltoall_any 4338 16.5 2.941 2.944 4.224 4.234 make_images_data 4200 15.6 0.059 0.060 4.200 4.203 transfer_rs2pw_140 234 11.9 2.971 2.978 4.033 4.054 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.771 3.920 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.964 3.024 ot_diis_step 106 11.8 0.006 0.006 2.964 2.964 build_core_ppl 11 7.9 2.821 2.844 2.821 2.844 transfer_pw2rs_140 234 14.5 1.796 1.798 2.829 2.832 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.807 2.809 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.768 2.769 gev_build_subspace 22 11.5 0.011 0.011 2.599 2.599 dbcsr_complete_redistribute 312 11.8 1.063 1.072 2.431 2.596 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.502 2.509 apply_single 119 13.8 0.001 0.001 2.502 2.509 dbcsr_mm_accdrv_process 9484 16.3 0.655 0.658 2.407 2.410 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.375 2.384 2.381 2.390 pw_zero 702 12.6 2.333 2.360 2.333 2.360 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.268 2.272 calculate_dm_sparse 117 9.7 0.001 0.001 2.239 2.242 qs_init_subsys 1 2.0 0.001 0.001 2.209 2.209 qs_env_setup 1 3.0 0.000 0.000 2.201 2.202 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.200 2.201 pw_env_rebuild 1 5.0 0.000 0.000 2.200 2.201 pw_grid_setup 4 6.0 0.000 0.000 2.132 2.133 pw_grid_setup_internal 4 7.0 0.022 0.022 2.095 2.095 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.030 2.031 qs_create_task_list 11 7.9 0.000 0.000 1.923 1.990 generate_qs_task_list 11 8.9 0.988 0.993 1.923 1.990 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.792 1.816 qs_ot_get_p 119 10.6 0.001 0.001 1.801 1.810 multiply_cannon_sync_h2d 4200 15.6 1.719 1.762 1.719 1.762 pw_grid_sort 4 8.0 1.250 1.275 1.700 1.732 dbcsr_special_finalize 6300 15.6 0.040 0.040 1.615 1.617 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.419 1.567 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.520 1.523 dbcsr_merge_single_wm 4200 16.6 0.146 0.146 1.488 1.489 integrate_v_core_rspace 11 7.9 0.160 0.161 1.426 1.430 dbcsr_dot 1134 12.2 1.260 1.261 1.335 1.345 multiply_cannon_metrocomm1 4200 15.6 0.014 0.014 1.325 1.332 cp_fm_cholesky_invert 13 10.8 1.332 1.332 1.332 1.332 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.280 1.301 calculate_first_density_matrix 1 7.0 0.000 0.000 1.258 1.258 mp_sum_d 3885 11.5 1.231 1.255 1.231 1.255 jit_kernel_multiply 12 15.0 1.188 1.189 1.188 1.189 pw_scale 585 11.9 1.147 1.150 1.147 1.150 mp_sum_l 6329 13.5 0.791 1.107 0.791 1.107 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1092.133, 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=363.966, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=302.972, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.982, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=128.388, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.932, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=77.893, 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 0.024 115.672 115.673 qs_energies 1 2.0 0.000 0.000 115.318 115.319 mp2_main 1 3.0 0.000 0.000 108.366 108.368 mp2_gpw_main 1 4.0 0.000 0.000 106.608 106.609 rpa_ri_compute_en 1 5.0 0.000 0.000 98.820 98.821 rpa_num_int 1 6.0 0.001 0.001 98.810 98.812 dbt_total 2336 9.6 0.023 0.024 78.313 78.314 compute_mat_P_omega 1 7.0 0.002 0.002 74.316 74.335 compute_mat_P_omega_contract 10 8.0 5.952 5.958 73.941 73.952 dbt_contract 787 11.0 0.052 0.053 50.914 50.916 dbt_tas_total 1149 12.2 0.155 0.156 39.466 39.466 dbt_tas_multiply 807 12.1 0.003 0.003 38.721 38.722 dbt_tas_dbm 807 14.1 0.006 0.006 29.347 29.347 dbm_multiply 807 16.1 27.902 28.314 27.902 28.314 dbt_copy 1107 10.7 0.073 0.073 27.843 27.971 compute_mat_P_omega_calc_M_occ 250 9.0 5.950 5.960 26.118 26.118 dbt_tas_mm_1N 524 15.1 0.003 0.003 19.200 19.642 dbt_reshape 594 11.8 7.736 7.782 18.434 18.483 compute_QP_energies 1 7.0 0.000 0.000 17.627 17.627 compute_self_energy_cubic_gw 1 8.0 0.142 0.149 17.626 17.626 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.142 16.142 dbt_tas_reserve_blocks_index 3266 14.3 0.747 0.759 11.616 11.675 dbm_reserve_blocks 3634 15.3 11.190 11.259 11.190 11.259 dbt_reserve_blocks_index 2347 13.0 0.370 0.377 9.714 9.772 dbt_crop 1042 12.0 7.234 7.269 9.626 9.732 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.509 9.587 mp_waitall_2 2656 15.9 9.129 9.220 9.129 9.220 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.090 9.090 contract_cubic_gw 21 9.0 0.000 0.000 8.268 8.268 dbt_communicate_buffer 594 12.8 0.013 0.013 7.953 7.993 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.777 7.777 dbt_tas_mm_2 251 15.0 0.003 0.003 7.696 7.696 scf_env_do_scf 1 3.0 0.000 0.000 6.361 6.361 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.360 6.360 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.874 5.878 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.745 5.765 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.787 4.826 dbt_tas_copy 511 11.5 2.688 2.721 4.752 4.775 multiply_cannon 30 9.1 0.011 0.013 4.578 4.616 multiply_cannon_loop 30 10.1 0.004 0.005 4.519 4.559 multiply_cannon_multrec 60 11.1 0.249 0.253 3.926 3.926 trace_sigma_gw 21 9.0 0.583 0.666 3.756 3.756 mp_sync 8688 11.6 3.166 3.446 3.166 3.446 dbcsr_mm_accdrv_process 328 12.3 0.170 0.317 3.368 3.376 jit_kernel_multiply 17 11.5 3.190 3.346 3.190 3.346 qs_scf_new_mos 17 5.0 0.000 0.000 3.240 3.280 dbt_split_copyback 70 10.6 1.340 1.555 3.051 3.276 get_2c_integrals 1 6.0 0.000 0.000 3.042 3.042 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.234 0.237 2.446 2.589 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.578 2.582 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.580 2.581 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.548 2.550 rebuild_ks_matrix 17 6.0 0.000 0.000 2.541 2.542 convert_to_new_pgrid 2421 14.1 0.038 0.038 2.523 2.535 dbm_copy 1614 15.1 2.485 2.497 2.485 2.497 build_3c_integrals 5 6.0 1.601 1.646 2.279 2.422 dbt_tas_replicate 368 14.1 1.113 1.250 2.373 2.374 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=115.672, 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=52.480999999999995, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.902, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.19, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=9.129, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.736, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.234, 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 0.022 0.024 222.500 222.500 qs_forces 1 2.0 0.000 0.000 221.991 221.991 rebuild_ks_matrix 7 6.6 0.000 0.000 217.573 217.573 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 217.573 217.573 hfx_ks_matrix 7 8.6 0.000 0.000 213.429 213.429 dbt_total 849 11.0 0.010 0.010 158.460 158.460 hfx_ri_update_ks 7 9.6 0.000 0.000 126.346 126.346 hfx_ri_update_ks_Pmat 7 10.6 25.121 25.351 126.341 126.341 qs_energies 1 3.0 0.000 0.000 121.218 121.218 scf_env_do_scf 1 4.0 0.000 0.000 119.063 119.063 qs_ks_update_qs_env 8 6.0 0.000 0.000 116.849 116.849 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 100.732 100.732 dbt_contract 207 12.4 0.057 0.058 90.885 90.886 hfx_ri_update_forces 1 7.0 1.211 1.211 87.080 87.080 dbt_tas_total 369 13.4 0.090 0.091 73.259 73.259 dbt_tas_multiply 216 13.5 0.001 0.001 70.092 70.092 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 62.665 62.665 dbt_copy 423 11.8 0.049 0.049 62.283 62.568 init_scf_loop 2 5.0 0.000 0.000 56.396 56.396 dbt_tas_dbm 216 15.5 0.002 0.002 55.155 55.155 dbm_multiply 216 17.5 51.519 51.567 51.519 51.567 hfx_ri_forces_Pmat_3c 1 8.0 3.933 3.942 50.176 50.208 dbt_reshape 175 13.2 21.887 22.053 47.944 48.345 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 36.101 36.101 precalc_derivatives 1 8.0 2.054 2.055 30.536 30.536 mp_waitall_2 1022 16.5 24.188 24.195 24.188 24.195 dbt_tas_mm_2 91 16.5 0.001 0.001 23.883 23.883 dbt_crop 372 13.7 15.669 15.842 20.072 20.433 dbt_communicate_buffer 175 14.2 0.005 0.005 20.065 20.097 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 19.905 19.905 dbt_tas_reserve_blocks_index 1323 15.4 1.958 1.983 19.481 19.609 dbm_reserve_blocks 1491 16.3 18.197 18.351 18.197 18.351 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 18.217 18.217 dbt_tas_mm_3T 77 17.1 0.001 0.001 17.009 17.267 build_3c_derivatives 3 9.0 2.696 2.709 16.965 16.966 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.902 16.902 dbt_reserve_blocks_index 889 14.5 0.724 0.733 15.836 15.858 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.528 15.555 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.620 11.902 dbt_tas_copy 248 12.5 4.756 4.757 8.880 8.975 mp_sync 2901 12.8 7.899 8.122 7.899 8.122 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.170 2.182 6.050 6.061 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.945 5.945 dbt_tas_replicate 168 15.1 2.459 2.474 5.369 5.373 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.005 5.147 5.155 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.966 5.024 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=222.5, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=81.588, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.519, 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=25.121, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.188, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.887, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.197, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 109.201 109.201 qs_energies 1 2.0 0.000 0.000 108.995 108.995 mp2_main 1 3.0 0.000 0.000 101.639 101.639 mp2_gpw_main 1 4.0 0.001 0.001 101.224 101.224 mp2_ri_gpw_compute_in 1 5.0 0.594 0.597 54.240 54.298 mp2_ri_gpw_compute_en 1 5.0 0.113 0.113 46.916 46.972 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 45.524 45.578 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.200 13.203 44.088 44.090 dbcsr_multiply_generic 2666 8.0 0.179 0.180 24.425 24.460 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 23.442 23.476 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.845 0.847 17.201 17.350 local_gemm 1040 8.0 16.356 16.507 16.356 16.507 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.256 16.348 make_m2s 5332 9.0 0.063 0.066 14.124 14.244 make_images 5332 10.0 2.434 2.463 13.915 14.040 hybrid_alltoall_any 6683 11.6 9.460 9.571 9.747 9.857 make_images_data 5332 11.0 0.080 0.081 9.665 9.775 multiply_cannon 2666 9.0 0.459 0.460 9.567 9.722 multiply_cannon_loop 2666 10.0 0.212 0.214 8.299 8.459 get_2c_integrals 1 6.0 0.004 0.004 8.118 8.123 integrate_v_rspace 1338 8.0 1.120 1.123 7.931 7.934 fft_wrap_pw1pw2 26668 10.4 0.147 0.152 7.820 7.838 compute_2c_integrals 1 7.0 0.006 0.008 7.492 7.493 collocate_function 1328 8.0 5.341 5.409 7.217 7.318 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.305 7.307 mp2_eri_2c_integrate_gpw 1 9.0 2.180 2.186 7.291 7.303 mp2_ri_gpw_compute_en_comm 221 7.0 1.199 1.203 6.523 6.722 scf_env_do_scf 1 3.0 0.000 0.000 6.424 6.426 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.424 6.426 mp2_ri_gpw_compute_en_ener 1040 7.0 5.935 6.001 5.935 6.001 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.642 3.645 5.575 5.583 grid_integrate_task_list 1338 9.0 5.450 5.457 5.450 5.457 qs_scf_new_mos 10 5.0 0.000 0.000 4.684 4.691 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.289 4.310 mp_sendrecv_dm3 442 8.0 4.124 4.298 4.124 4.298 multiply_cannon_multrec 2676 11.0 1.786 1.955 4.022 4.210 pw_gpu_r3dc1d_3d 13282 12.2 3.765 3.845 3.765 3.845 eigensolver 11 5.8 0.002 0.002 3.281 3.282 potential_pw2rs 2666 10.0 0.108 0.110 2.860 2.926 pw_gpu_c1dr3d_3d 13280 12.7 2.763 2.820 2.763 2.820 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.590 2.591 cp_fm_diag_elpa_base 11 7.8 2.496 2.517 2.588 2.589 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.551 2.552 collocate_single_gaussian 1328 10.0 0.101 0.101 2.434 2.492 fill_local_i_aL 884 7.5 2.429 2.466 2.429 2.466 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.338 2.394 copy_dbcsr_to_fm 1351 8.0 0.039 0.040 2.383 2.386 replicate_iaK_2intgroup 1 6.0 2.213 2.213 2.356 2.356 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=109.201, 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=58.79999999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.356, 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=13.2, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.46, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.935, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.45, 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 0.087 0.090 214.977 214.977 qs_energies 1 2.0 0.000 0.000 213.784 213.785 scf_env_do_scf 1 3.0 0.000 0.000 199.213 199.213 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 199.212 199.213 qs_ks_update_qs_env 15 5.0 0.000 0.000 108.402 108.409 rebuild_ks_matrix 15 6.0 0.000 0.000 108.172 108.180 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 108.172 108.179 qs_vxc_create 15 8.0 0.004 0.007 64.577 64.644 qs_scf_new_mos 15 5.0 0.001 0.001 58.147 58.197 fft_wrap_pw1pw2 1086 10.0 0.031 0.033 56.641 56.793 calculate_dispersion_nonloc 15 9.0 11.597 11.725 55.446 55.511 eigensolver 15 6.0 0.002 0.003 47.705 47.753 sum_up_and_integrate 15 8.0 0.000 0.000 41.942 42.017 integrate_v_rspace 15 9.0 0.052 0.053 41.916 41.991 grid_integrate_task_list 15 10.0 34.245 34.251 34.245 34.251 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.918 29.918 calculate_rho_elec 16 6.0 0.198 0.199 29.918 29.918 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.510 29.656 pw_gpu_c1dr3d_3d_ps 585 12.1 5.997 6.149 29.634 29.649 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.540 28.545 cp_fm_diag_elpa_base 15 8.0 26.555 27.187 28.534 28.535 pw_gpu_r3dc1d_3d_ps 501 11.9 5.238 5.507 26.968 27.103 cp_fm_cholesky_restore 45 7.0 17.069 17.865 17.069 17.865 grid_collocate_task_list 16 7.0 17.460 17.478 17.460 17.478 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.773 13.882 density_rs2pw 16 7.0 0.002 0.002 12.236 12.242 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.854 10.854 mp_alltoall_z22v 1086 14.0 10.255 10.375 10.255 10.375 vdW_energy 15 10.0 10.129 10.169 10.129 10.169 pw_gpu_ffc 585 13.1 9.653 9.749 9.653 9.749 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.472 9.474 xc_vxc_pw_create 15 9.0 0.197 0.199 9.126 9.128 pw_gpu_cff 501 12.9 9.053 9.072 9.053 9.072 potential_pw2rs 15 10.0 0.007 0.007 7.619 7.688 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.185 7.237 pw_gpu_sf 585 13.1 7.213 7.222 7.213 7.222 pw_gpu_fg 501 12.9 6.951 6.976 6.951 6.976 x_to_yz 585 13.1 1.209 1.209 6.735 6.766 dbcsr_complete_redistribute 46 8.3 1.870 1.900 6.030 6.079 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.038 6.043 yz_to_x 501 12.9 0.935 0.935 5.664 5.754 cp_fm_uplo_to_full 30 8.0 4.071 5.445 4.071 5.445 xc_pw_derive 90 11.0 0.001 0.001 5.352 5.381 build_core_ppnl 1 5.0 5.348 5.363 5.348 5.363 xc_rho_set_and_dset_create 15 10.0 0.139 0.143 5.284 5.294 gspace_mixing 14 5.0 0.145 0.146 4.463 4.463 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=214.977, 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=108.051, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.245, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.555, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.46, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.069, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.597, 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 2.202 2.256 177.650 177.650 qs_energies 1 2.0 0.000 0.000 175.299 175.301 ls_scf 1 3.0 0.000 0.000 167.458 167.459 ls_scf_main 1 4.0 0.001 0.001 154.911 154.913 density_matrix_trs4 5 5.0 0.004 0.004 123.489 123.533 dbcsr_multiply_generic 95 6.2 0.183 0.185 107.099 107.162 multiply_cannon 95 7.2 1.655 2.171 76.576 77.217 multiply_cannon_loop 95 8.2 0.188 0.191 64.376 65.055 multiply_cannon_multrec 190 9.2 49.671 50.110 55.467 55.905 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.402 29.441 make_m2s 190 7.2 0.016 0.016 25.461 25.472 make_images 190 8.2 5.593 5.823 24.862 24.872 matrix_ls_to_qs 5 6.0 0.000 0.000 19.641 19.669 dbcsr_complete_redistribute 11 7.5 12.135 12.165 16.906 16.913 matrix_decluster 5 7.0 0.000 0.000 15.461 15.464 arnoldi_extremal 6 6.2 0.000 0.000 12.398 12.400 arnoldi_normal_ev 6 7.2 0.005 0.005 12.398 12.400 build_subspace 12 8.2 0.035 0.035 12.149 12.149 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.898 11.910 rebuild_ks_matrix 6 7.2 0.000 0.000 11.502 11.506 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.502 11.506 build_dftb_coulomb 6 9.2 0.864 0.866 11.178 11.182 dbcsr_matrix_vector_mult 310 9.0 0.081 0.082 10.986 11.023 ls_scf_init_scf 1 4.0 0.000 0.000 10.628 10.628 make_images_data 190 9.2 0.007 0.007 10.414 10.623 dbcsr_matrix_vector_mult_local 310 10.0 10.459 10.498 10.463 10.502 hybrid_alltoall_any 201 10.0 6.817 6.891 10.006 10.211 tb_ewald_overlap 6 10.2 9.940 10.048 9.940 10.048 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.450 8.450 calculate_norms 380 9.2 8.102 8.399 8.102 8.399 dbcsr_finalize 277 7.6 0.098 0.103 8.081 8.231 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.774 7.774 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.690 7.691 dbcsr_merge_all 247 8.6 1.532 1.700 7.443 7.583 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.077 7.158 build_neighbor_lists_sab_tbe 1 5.0 6.864 6.953 6.864 6.953 setup_rec_index_2d 190 8.2 5.497 5.526 5.497 5.526 dbcsr_data_new 3509 9.3 4.946 5.426 4.946 5.426 dbcsr_copy 443 8.0 0.976 1.032 5.169 5.255 dbcsr_special_finalize 285 9.2 0.006 0.006 5.101 5.114 dbcsr_sort_indices 643 10.1 4.921 4.940 4.921 4.940 dbcsr_add_d 130 6.0 0.001 0.001 4.688 4.848 dbcsr_add_anytype 130 7.0 2.006 2.017 4.687 4.848 dbcsr_mm_accdrv_process 8119 10.0 0.468 0.530 4.709 4.731 dbcsr_dot 66 6.3 4.166 4.170 4.518 4.640 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.921 4.380 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.920 4.380 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.888 4.347 dbcsr_mm_accdrv_init 95 11.2 0.226 0.267 3.888 4.347 dbcsr_copy_into_existing 5 8.0 4.179 4.210 4.179 4.210 dbcsr_mm_accdrv_process_sort 8119 11.0 4.183 4.201 4.183 4.201 mp_waitall_1 2666 10.6 3.737 3.926 3.737 3.926 tree_to_linear_d 11 10.5 3.803 3.803 3.803 3.803 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=177.65, 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=87.343, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=49.671, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=12.135, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.459, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.94, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.102, 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 52.188 52.188 lib_test 1 2.0 0.000 0.000 52.181 52.182 dbcsr_run_tests 3 3.0 0.000 0.000 52.180 52.180 test_multiplies_multiproc 3 4.0 0.001 0.001 40.192 40.220 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.092 31.093 multiply_cannon 9 6.0 0.303 0.409 20.411 20.913 multiply_cannon_loop 9 7.0 0.003 0.003 18.763 18.989 multiply_cannon_multrec 18 8.0 9.959 10.196 17.612 17.825 dbcsr_make_random_matrix 9 4.0 8.362 8.384 11.836 11.863 dbcsr_finalize 27 5.7 0.001 0.001 7.931 7.973 dbcsr_merge_all 18 6.5 3.956 3.999 7.813 7.857 dbcsr_mm_accdrv_process 8199 9.0 1.167 1.286 7.447 7.466 dbcsr_redistribute 9 5.0 3.820 3.823 6.386 6.392 make_m2s 18 6.0 0.001 0.001 5.429 5.439 make_images 18 7.0 0.393 0.408 5.391 5.400 dbcsr_mm_accdrv_process_sort 8199 10.0 5.054 5.065 5.054 5.065 make_images_data 18 8.0 0.001 0.001 3.163 3.168 hybrid_alltoall_any 18 9.0 2.609 2.612 3.120 3.125 mp_alltoall_d11v 27 6.0 2.281 2.289 2.281 2.289 tree_to_linear_d 9 7.0 1.989 1.993 1.989 1.993 dbcsr_data_copy_aa2 18 7.5 1.719 1.720 1.719 1.720 dbcsr_data_release 507 7.7 1.551 1.551 1.551 1.551 dbcsr_data_new 354 7.4 1.123 1.340 1.123 1.340 jit_kernel_multiply 6 10.0 1.226 1.337 1.226 1.337 dbcsr_checksum 6 5.0 1.103 1.113 1.114 1.114 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.188, 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=21.037000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.959, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.362, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.054, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.956, 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 0.049 0.051 220.869 220.869 qs_mol_dyn_low 1 2.0 0.005 0.005 219.184 219.225 qs_forces 6 3.8 0.001 0.001 135.671 135.671 qs_energies 6 4.8 0.001 0.001 127.865 127.866 scf_env_do_scf 6 5.8 0.001 0.001 120.649 120.649 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 113.038 113.038 velocity_verlet 5 3.0 0.003 0.004 106.104 106.161 rebuild_ks_matrix 119 8.1 0.001 0.001 93.562 93.563 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.022 93.562 93.563 qs_ks_update_qs_env 119 7.3 0.001 0.001 88.270 88.270 fft_wrap_pw1pw2 2059 12.4 0.048 0.050 72.912 72.917 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.879 69.960 qs_vxc_create 119 10.1 0.004 0.004 59.084 59.085 xc_vxc_pw_create 119 11.1 1.663 1.677 59.080 59.081 qmmm_el_coupling 6 3.8 0.000 0.000 43.920 43.938 qmmm_elec_with_gaussian 6 4.8 0.024 0.025 43.913 43.932 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.164 42.202 xc_pw_derive 714 13.1 0.012 0.012 41.046 41.066 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.045 11.124 39.371 39.390 qmmm_elec_gaussian_low_G 6 6.8 36.770 36.770 36.770 36.770 qmmm_forces 6 3.8 0.002 0.002 36.630 36.630 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 35.772 36.244 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.286 34.767 pw_gpu_r3dc1d_3d_ps 964 14.0 9.970 10.052 33.480 33.496 xc_rho_set_and_dset_create 119 12.1 2.635 2.655 29.683 29.747 qmmm_forces_gaussian_low_G 6 6.8 28.450 28.957 28.450 28.957 xc_pw_divergence 119 12.1 0.006 0.007 27.293 27.344 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.596 24.840 calculate_rho_elec 119 8.3 1.204 1.205 24.595 24.839 mp_alltoall_z22v 2059 16.4 19.250 19.597 19.250 19.597 density_rs2pw 119 9.3 0.009 0.009 18.175 18.438 sum_up_and_integrate 119 10.1 0.003 0.003 16.833 16.878 integrate_v_rspace 119 11.1 0.024 0.024 16.616 16.663 x_to_yz 1095 15.8 2.584 2.591 13.016 13.168 dbcsr_multiply_generic 2598 12.3 0.111 0.113 11.712 11.854 yz_to_x 964 15.0 1.910 1.913 10.728 10.933 potential_pw2rs 119 12.1 0.037 0.037 10.878 10.881 multiply_cannon 2598 13.3 0.249 0.252 9.937 10.207 qs_ks_ddapc 119 10.1 0.003 0.003 9.855 9.861 multiply_cannon_loop 2598 14.3 0.282 0.286 9.386 9.655 pw_gpu_sf 1095 15.8 8.776 8.780 8.776 8.780 pw_gpu_fg 964 15.0 7.774 7.942 7.774 7.942 init_scf_loop 6 6.8 0.000 0.000 7.607 7.607 qs_scf_new_mos 113 7.2 0.001 0.001 7.274 7.276 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.273 7.275 multiply_cannon_multrec 5196 15.3 3.194 3.266 6.934 7.006 ot_scf_mini 113 9.2 0.002 0.002 6.976 6.977 pw_gpu_ffc 1095 15.8 6.515 6.573 6.515 6.573 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.836 5.863 qmmm_forces_with_gaussian_LG 6 7.8 5.836 5.863 5.836 5.863 grid_integrate_task_list 119 12.1 5.714 5.758 5.714 5.758 xc_functional_eval 238 13.1 0.003 0.004 5.676 5.705 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.395 5.431 qmmm_elec_with_gaussian_LG 6 7.8 5.395 5.431 5.395 5.431 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.326 5.326 pw_poisson_solve 125 9.9 0.004 0.004 5.202 5.214 grid_collocate_task_list 119 9.3 5.167 5.180 5.167 5.180 pw_gpu_cff 964 15.0 4.936 4.964 4.936 4.964 ot_mini 113 10.2 0.001 0.001 4.859 4.861 init_scf_run 6 5.8 0.000 0.000 4.857 4.857 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.856 4.857 pw_derive 1089 13.4 4.471 4.514 4.471 4.514 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=220.869, 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=115.384, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.77, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.45, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.25, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.045, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.97, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 0bcc2c71cc02 ---> c98ee5acfde8 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 3f1307b958e3 ---> Removed intermediate container 3f1307b958e3 ---> c07778227c84 Step 46/46 : ENTRYPOINT [] ---> Running in 085336f6ed7f ---> Removed intermediate container 085336f6ed7f ---> 18d181f19448 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 18d181f19448 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-07-22 07:56:54+00:00