StartDate: 2026-09-29 00:06:58+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 16f85b0e6d6f61b41a27032952de3610a889dc8f CommitTime: 2026-09-28 21:54:09 +0200 CommitAuthor: Shridhar Shanbhag CommitSubject: MAX_NMO Option added to Floquet section (#6130) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=16f85b0e6d6f61b41a27032952de3610a889dc8f 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 500.1MB Step 1/47 : FROM docker.io/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 7f7602a82106: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : 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 ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> f1d65b70020a 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 ---> Running in abc6b8f64dd1 No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1099) Installing dependencies and CP2K requires CMake but CMake is not enabled, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 12 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - eigen - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt - libgint Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container abc6b8f64dd1 ---> 065fd6b1bd9f Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 5df043202580 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in b763b41fba92 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Installing CMake ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 6.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container b763b41fba92 ---> 4a3993cb1101 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> b285b8cf308b Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 81302a8b7c43 ==================== Installing MPICH ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 578.00 seconds. ---> Removed intermediate container 81302a8b7c43 ---> 678cbb43af6e Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> bb3cf00e3046 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 738789aed7ef ==================== Installing OpenBLAS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.34.tar.gz -O OpenBLAS-0.3.34.tar.gz OpenBLAS-0.3.34.tar.gz: OK Checksum of OpenBLAS-0.3.34.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.34 Installing OpenBLAS library for native target Step openblas took 303.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 738789aed7ef ---> db4717684590 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 47f8d3e4b125 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in b53c24f2b204 ==================== Installing FFTW ==================== wget --tries=5 --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 165.00 seconds. ==================== Installing Eigen ==================== wget --tries=5 --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 3.00 seconds. ==================== Installing LIBINT ==================== wget --tries=5 --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 532.00 seconds. ==================== Installing LIBXC ==================== wget --tries=5 --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 Installing CUDA-only libxc into /opt/cp2k-toolchain/install/libxc-7.1.2 Step libxc took 412.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container b53c24f2b204 ---> e0ef12770f10 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 3f66f677903d Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 6189b55e6125 ==================== Installing Libxsmm ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libxsmm-2.1.0.tar.gz -O libxsmm-2.1.0.tar.gz libxsmm-2.1.0.tar.gz: OK Checksum of libxsmm-2.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-2.1.0 Step libxsmm took 22.00 seconds. ==================== Installing LIBXS ==================== wget --tries=5 --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 9.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing libGint ==================== wget --tries=5 --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 119.00 seconds. ==================== Installing ScaLAPACK ==================== wget --tries=5 --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 38.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --tries=5 --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 --tries=5 --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 --tries=5 --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 67.00 seconds. ---> Removed intermediate container 6189b55e6125 ---> b9088a3f9dea Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 5e0396790d9b Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 85c83a03b817 ==================== Installing ELPA ==================== wget --tries=5 --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 315.00 seconds. ---> Removed intermediate container 85c83a03b817 ---> 84d29008b522 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 44aac1a8bb67 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 850de096918c ==================== Installing GSL ==================== wget --tries=5 --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 850de096918c ---> 0809f013f6cc Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 67c01e710efb Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 003f3d885dc2 ==================== Installing HDF5 ==================== wget --tries=5 --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 130.00 seconds. ==================== Installing libvdwxc ==================== wget --tries=5 --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 --tries=5 --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 --tries=5 --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 --tries=5 --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 003f3d885dc2 ---> df5e619807ed Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 32fadaa2199f Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in f134dc48befd Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --tries=5 --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 44.00 seconds. ==================== Installing pugixml ==================== wget --tries=5 --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 --tries=5 --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 --tries=5 --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 --tries=5 --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 442.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container f134dc48befd ---> 43f6109ec583 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> d06813d0c61a Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 0bb7463ff49b ==================== Installing DBCSR ==================== wget --tries=5 --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 0bb7463ff49b ---> 14124cb29cde Step 33/47 : WORKDIR /opt/cp2k ---> Running in ae120b743b5f ---> Removed intermediate container ae120b743b5f ---> e22369c3d77a Step 34/47 : COPY ./src ./src ---> 0a09fcda249c Step 35/47 : COPY ./data ./data ---> b41b4788014b Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> d4e79a6b5681 Step 37/47 : COPY ./cmake ./cmake ---> aa7fd25e8d49 Step 38/47 : COPY ./CMakeLists.txt . ---> 12ee9e6e6992 Step 39/47 : COPY ./CMakePresets.json . ---> 16a938a7681c Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 53c5c2260183 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in e714aa9ef21e ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- 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 -- Found Threads: TRUE -- 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 CUDA Libxc (7.1.2) -- 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 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- 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.so (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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - 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) - 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 (13.4s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container e714aa9ef21e ---> 52499a9ee0fa Step 42/47 : COPY ./benchmarks ./benchmarks ---> d9ee8e14978b Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> bc9d1a687a2e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 90204068885b Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 7658d6a7b70a ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 89 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 0.032 105.484 105.484 qs_mol_dyn_low 1 2.0 0.005 0.005 105.046 105.048 qs_forces 11 3.9 0.002 0.002 104.994 104.994 qs_energies 11 4.9 0.001 0.001 93.702 93.704 scf_env_do_scf 11 5.9 0.001 0.001 78.181 78.181 velocity_verlet 10 3.0 0.002 0.002 65.698 65.716 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.278 64.278 rebuild_ks_matrix 119 8.3 0.001 0.001 27.691 27.692 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.690 27.691 dbcsr_multiply_generic 2286 12.5 0.149 0.150 25.825 25.865 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.657 25.659 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.419 22.441 calculate_rho_elec 119 8.7 0.893 0.901 22.418 22.440 qs_scf_new_mos 108 7.5 0.001 0.001 21.292 21.297 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.292 21.297 ot_scf_mini 108 9.5 0.003 0.003 19.289 19.289 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.117 17.157 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.722 14.745 sum_up_and_integrate 119 10.3 0.004 0.004 14.630 14.685 integrate_v_rspace 119 11.3 0.358 0.359 14.534 14.590 init_scf_loop 11 6.9 0.001 0.001 13.841 13.841 multiply_cannon 2286 13.5 0.344 0.344 12.969 12.984 multiply_cannon_loop 2286 14.5 0.272 0.272 11.871 11.892 density_rs2pw 119 9.7 0.008 0.008 11.142 11.261 ot_mini 108 10.5 0.001 0.001 11.120 11.120 make_m2s 4572 13.5 0.045 0.046 11.106 11.109 make_images 4572 14.5 1.160 1.167 10.926 10.928 prepare_preconditioner 11 7.9 0.000 0.000 10.496 10.499 make_preconditioner 11 8.9 0.000 0.000 10.496 10.498 grid_collocate_task_list 119 9.7 10.351 10.429 10.351 10.429 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.441 9.719 pw_gpu_r3dc1d_3d_ps 606 13.1 2.404 2.420 8.793 8.796 pw_gpu_c1dr3d_3d_ps 595 14.2 2.279 2.299 8.294 8.338 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.980 8.126 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.875 7.875 grid_integrate_task_list 119 12.3 7.580 7.636 7.580 7.636 init_scf_run 11 5.9 0.000 0.000 6.996 6.996 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.996 6.996 qs_ot_get_derivative 108 11.5 0.002 0.002 6.758 6.758 potential_pw2rs 119 12.3 0.037 0.038 6.595 6.596 make_images_data 4572 15.5 0.058 0.059 6.471 6.473 multiply_cannon_multrec 4572 15.5 2.059 2.078 6.366 6.384 hybrid_alltoall_any 4572 16.5 4.811 4.823 6.241 6.241 copy_dbcsr_to_fm 153 11.3 0.143 0.143 5.598 5.602 transfer_dbcsr_to_fm 11 10.9 0.027 0.028 5.183 5.184 dbcsr_to_fm_plan_create 11 12.9 4.368 4.411 4.844 4.850 mp_alltoall_z22v 1201 15.6 4.426 4.486 4.426 4.486 ot_diis_step 108 11.5 0.006 0.006 4.338 4.338 build_core_ppl_forces 11 5.9 4.044 4.159 4.044 4.159 wfi_extrapolate 11 7.9 0.001 0.001 4.076 4.076 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.013 4.063 dbcsr_mm_accdrv_process 9594 16.2 0.939 0.940 3.917 3.955 mp_waitall_1 64495 16.9 3.728 3.800 3.728 3.800 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.748 3.750 apply_single 119 13.6 0.001 0.001 3.747 3.749 qs_ot_get_p 119 10.4 0.002 0.002 3.582 3.582 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.480 3.504 calculate_dm_sparse 119 9.5 0.001 0.001 3.471 3.477 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.152 3.152 multiply_cannon_sync_h2d 4572 15.5 3.063 3.087 3.063 3.087 transfer_rs2pw 487 10.6 0.009 0.009 2.705 2.856 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.746 2.747 yz_to_x 606 14.1 0.465 0.469 2.717 2.744 pw_poisson_solve 119 10.3 0.003 0.003 2.691 2.694 x_to_yz 595 15.2 0.492 0.495 2.666 2.692 qs_create_task_list 11 7.9 0.000 0.000 2.579 2.659 generate_qs_task_list 11 8.9 1.176 1.186 2.579 2.659 calculate_first_density_matrix 1 7.0 0.000 0.000 2.451 2.452 transfer_rs2pw_140 130 11.5 1.601 1.613 2.256 2.419 jit_kernel_multiply 10 15.6 2.367 2.404 2.367 2.404 cp_fm_cholesky_invert 11 10.9 2.373 2.373 2.373 2.373 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.353 2.354 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.318 2.318 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.284 2.287 pw_gpu_fg 606 14.1 2.256 2.258 2.256 2.258 dbcsr_complete_redistribute 318 12.2 0.707 0.714 1.841 2.119 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.484, 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=73.948, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.351, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.58, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.811, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.426, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.368, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.031 97.195 97.195 qs_mol_dyn_low 1 2.0 0.004 0.005 96.754 96.757 qs_forces 11 3.9 0.002 0.002 96.706 96.706 qs_energies 11 4.9 0.001 0.001 85.443 85.445 scf_env_do_scf 11 5.9 0.001 0.001 69.487 69.488 velocity_verlet 10 3.0 0.001 0.002 61.896 61.913 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.124 55.124 rebuild_ks_matrix 107 8.3 0.001 0.001 25.336 25.337 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.335 25.336 dbcsr_multiply_generic 1966 12.4 0.131 0.132 23.319 23.324 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.176 23.179 qs_scf_new_mos 96 7.5 0.001 0.001 18.912 18.914 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.912 18.913 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.903 17.922 calculate_rho_elec 107 8.7 0.806 0.811 17.902 17.921 ot_scf_mini 96 9.5 0.003 0.003 17.132 17.133 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.556 15.592 init_scf_loop 11 6.9 0.001 0.001 14.301 14.302 sum_up_and_integrate 107 10.3 0.004 0.004 13.591 13.593 integrate_v_rspace 107 11.3 0.326 0.328 13.504 13.506 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.360 13.395 multiply_cannon 1966 13.4 0.294 0.295 11.767 11.793 prepare_preconditioner 11 7.9 0.000 0.000 10.957 10.964 make_preconditioner 11 8.9 0.000 0.000 10.957 10.964 multiply_cannon_loop 1966 14.4 0.235 0.237 10.840 10.859 density_rs2pw 107 9.7 0.007 0.007 10.109 10.221 make_m2s 3932 13.4 0.039 0.041 10.008 10.023 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.741 10.014 ot_mini 96 10.5 0.001 0.001 9.911 9.912 make_images 3932 14.4 1.038 1.057 9.850 9.864 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.698 8.698 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.935 8.082 pw_gpu_r3dc1d_3d_ps 546 13.1 2.191 2.217 8.015 8.020 pw_gpu_c1dr3d_3d_ps 535 14.2 2.058 2.085 7.514 7.546 grid_integrate_task_list 107 12.3 7.201 7.204 7.201 7.204 grid_collocate_task_list 107 9.7 6.961 7.043 6.961 7.043 init_scf_run 11 5.9 0.000 0.000 6.612 6.612 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.611 6.611 qs_ot_get_derivative 96 11.5 0.001 0.002 6.088 6.089 potential_pw2rs 107 12.3 0.034 0.034 5.976 5.977 multiply_cannon_multrec 3932 15.4 1.806 1.818 5.963 5.970 make_images_data 3932 15.4 0.051 0.051 5.846 5.852 copy_dbcsr_to_fm 147 11.2 0.148 0.151 5.789 5.793 hybrid_alltoall_any 3932 16.4 4.342 4.358 5.641 5.648 transfer_dbcsr_to_fm 11 10.9 0.039 0.046 5.397 5.408 dbcsr_to_fm_plan_create 11 12.9 4.468 4.667 5.034 5.036 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.308 4.420 build_core_ppl_forces 11 5.9 3.986 4.100 3.986 4.100 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.008 4.067 mp_alltoall_z22v 1081 15.6 4.001 4.063 4.001 4.063 dbcsr_mm_accdrv_process 8450 16.1 0.595 0.596 3.805 3.816 ot_diis_step 96 11.5 0.005 0.005 3.802 3.802 wfi_extrapolate 11 7.9 0.001 0.001 3.778 3.778 qs_create_task_list 11 7.9 0.000 0.000 3.407 3.461 generate_qs_task_list 11 8.9 1.460 1.473 3.407 3.460 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.360 3.364 apply_single 107 13.6 0.001 0.001 3.360 3.363 mp_waitall_1 55487 16.8 3.290 3.312 3.290 3.312 calculate_dm_sparse 107 9.5 0.001 0.001 3.184 3.189 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.170 3.170 qs_ot_get_p 107 10.4 0.001 0.001 3.151 3.155 multiply_cannon_sync_h2d 3932 15.4 2.765 2.768 2.765 2.768 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.674 2.676 jit_kernel_multiply 12 15.8 2.662 2.673 2.662 2.673 transfer_rs2pw 439 10.6 0.007 0.008 2.473 2.634 yz_to_x 546 14.1 0.416 0.421 2.460 2.491 pw_poisson_solve 107 10.3 0.003 0.003 2.432 2.435 x_to_yz 535 15.2 0.444 0.446 2.402 2.427 cp_fm_cholesky_invert 11 10.9 2.417 2.417 2.417 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.374 2.375 dbcsr_complete_redistribute 306 12.1 0.755 0.776 1.972 2.244 transfer_rs2pw_140 118 11.5 1.450 1.469 2.060 2.235 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.224 2.225 build_core_ppl 11 7.9 2.069 2.113 2.069 2.113 pw_gpu_fg 546 14.1 2.065 2.066 2.065 2.066 qs_ot_p2m_diag 44 11.0 0.076 0.078 2.059 2.060 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.769 2.046 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.037 2.037 build_overlap_matrix_low 22 6.9 1.864 1.872 1.955 1.964 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.195, 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=70.222, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.201, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.961, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.468, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.342, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.001, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.044 248.233 248.233 qs_mol_dyn_low 1 2.0 0.005 0.006 247.495 247.497 qs_forces 11 3.9 0.002 0.002 247.442 247.442 qs_energies 11 4.9 0.001 0.001 215.055 215.056 velocity_verlet 10 3.0 0.002 0.002 195.061 195.079 scf_env_do_scf 11 5.9 0.001 0.002 193.759 193.759 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.233 167.234 rebuild_ks_matrix 117 8.5 0.001 0.001 126.552 126.554 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.551 126.553 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.609 112.614 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 70.996 71.040 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.276 67.292 qs_vxc_create 117 10.5 0.002 0.002 67.288 67.291 xc_vxc_pw_create 117 11.5 1.494 1.506 67.286 67.289 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.158 62.169 calculate_rho_elec 117 8.9 1.254 1.255 62.157 62.168 sum_up_and_integrate 117 10.5 0.005 0.005 44.813 44.864 integrate_v_rspace 117 11.5 0.225 0.227 44.629 44.680 grid_collocate_task_list 117 9.9 42.057 42.166 42.057 42.166 xc_pw_derive 702 13.5 0.010 0.010 39.419 39.441 xc_rho_set_and_dset_create 117 12.5 0.943 0.954 39.228 39.295 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.758 10.854 37.900 37.935 grid_integrate_task_list 117 12.5 33.224 33.278 33.224 33.278 pw_gpu_r3dc1d_3d_ps 947 14.5 9.761 9.897 33.038 33.046 init_scf_loop 14 6.8 0.001 0.001 26.476 26.476 xc_pw_divergence 117 12.5 0.005 0.006 26.133 26.171 mp_alltoall_z22v 2000 16.9 19.127 19.436 19.127 19.436 density_rs2pw 117 9.9 0.009 0.009 18.815 18.922 dbcsr_multiply_generic 2035 12.5 0.145 0.145 18.250 18.310 xc_functional_eval 117 13.5 0.002 0.002 17.804 17.865 pbe_lda_eval 117 14.5 17.802 17.863 17.802 17.863 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.382 17.650 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.727 14.727 qs_scf_new_mos 106 7.8 0.001 0.001 13.611 13.612 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.610 13.611 x_to_yz 1053 16.2 2.461 2.471 12.566 12.700 ot_scf_mini 106 9.8 0.003 0.003 12.186 12.190 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.806 11.807 potential_pw2rs 117 12.5 0.060 0.060 11.179 11.183 yz_to_x 947 15.5 1.811 1.813 10.833 11.020 prepare_preconditioner 14 7.8 0.000 0.000 10.811 10.814 make_preconditioner 14 8.8 0.000 0.000 10.811 10.814 multiply_cannon 2035 13.5 0.299 0.299 9.113 9.114 build_core_ppl_forces 11 5.9 8.831 9.041 8.831 9.041 init_scf_run 11 5.9 0.000 0.000 9.009 9.009 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.008 9.009 pw_gpu_sf 1053 16.2 8.377 8.378 8.377 8.378 multiply_cannon_loop 2035 14.5 0.245 0.248 8.109 8.114 pw_gpu_fg 947 15.5 7.820 7.890 7.820 7.890 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.571 7.663 make_m2s 4070 13.5 0.044 0.044 7.578 7.582 make_images 4070 14.5 1.000 1.009 7.398 7.404 ot_mini 106 10.8 0.001 0.001 7.375 7.378 wfi_extrapolate 11 7.9 0.002 0.002 7.045 7.045 pw_gpu_ffc 1053 16.2 6.179 6.182 6.179 6.182 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.868 6.025 build_overlap_matrix_low 22 6.9 5.525 5.566 5.606 5.648 build_kinetic_matrix_low 22 6.9 5.276 5.300 5.368 5.392 pw_poisson_solve 117 10.5 0.003 0.003 4.727 4.728 transfer_rs2pw 479 10.8 0.010 0.010 4.415 4.633 pw_gpu_cff 947 15.5 4.562 4.587 4.562 4.587 qs_ot_get_derivative 106 11.8 0.002 0.002 4.559 4.561 make_full_single_inverse 14 9.8 0.002 0.002 4.343 4.343 multiply_cannon_multrec 4070 15.5 1.752 1.762 4.269 4.270 pw_derive 1053 13.8 4.028 4.044 4.028 4.044 make_images_data 4070 15.5 0.055 0.056 3.980 3.989 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.860 3.922 transfer_rs2pw_200 128 11.7 2.643 2.681 3.677 3.899 hybrid_alltoall_any 4070 16.5 2.767 2.782 3.749 3.759 copy_dbcsr_to_fm 143 10.8 0.090 0.091 3.740 3.746 build_core_ppl 11 7.9 3.443 3.497 3.443 3.497 mp_waitall_1 57459 16.9 3.435 3.461 3.435 3.461 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.370 3.371 dbcsr_to_fm_plan_create 14 12.8 2.894 2.910 3.181 3.182 transfer_pw2rs 479 13.4 0.006 0.006 3.135 3.136 ot_diis_step 106 11.8 0.005 0.006 2.795 2.795 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.706 2.764 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.751 2.752 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.709 2.711 pw_copy 1755 13.0 2.662 2.662 2.662 2.662 gev_build_subspace 23 11.5 0.011 0.011 2.544 2.544 qs_create_task_list 11 7.9 0.000 0.000 2.489 2.518 generate_qs_task_list 11 8.9 1.370 1.385 2.489 2.518 transfer_pw2rs_200 128 14.1 1.604 1.617 2.508 2.509 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.386 2.386 apply_single 120 13.8 0.001 0.001 2.385 2.385 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.312 2.321 2.318 2.327 dbcsr_mm_accdrv_process 9388 16.2 0.554 0.624 2.243 2.250 calculate_dm_sparse 117 9.7 0.001 0.001 2.122 2.126 pw_poisson_set 118 11.5 0.005 0.005 2.115 2.115 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.018 2.019 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.894 1.894 pw_integral_ab_c1d_c1d_gs 117 11.5 1.845 1.847 1.864 1.865 multiply_cannon_sync_h2d 4070 15.5 1.769 1.783 1.769 1.783 qs_ot_get_p 120 10.5 0.001 0.001 1.750 1.751 pw_axpy 1170 12.0 1.570 1.573 1.570 1.573 dbcsr_complete_redistribute 309 11.8 0.544 0.550 1.378 1.531 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.512 1.513 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.465 1.466 mp_sendrecv_dv 479 12.8 1.263 1.448 1.263 1.448 calculate_rho_core 11 7.9 0.168 0.169 1.313 1.410 dbcsr_merge_single_wm 4070 16.5 0.132 0.134 1.398 1.400 cp_fm_cholesky_invert 14 10.8 1.392 1.392 1.392 1.392 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.175 1.330 dbcsr_dot 1125 12.2 1.180 1.181 1.255 1.256 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.244 1.249 jit_kernel_multiply 12 15.1 1.169 1.241 1.169 1.241 calculate_first_density_matrix 1 7.0 0.000 0.000 1.150 1.150 dbcsr_sort_data 4070 17.5 0.973 0.974 0.973 0.974 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.933 0.934 mp_sum_d 3821 11.6 0.559 0.911 0.559 0.911 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.831 0.831 build_core_ppnl_forces 11 5.9 0.807 0.827 0.807 0.827 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.823 0.824 dbcsr_copy 7812 13.3 0.203 0.203 0.810 0.810 grid_create_task_list 11 9.9 0.799 0.802 0.799 0.802 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.782 0.784 calculate_ptrace_kp 234 9.5 0.001 0.001 0.781 0.783 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.600 0.754 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.704 0.712 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.704 0.704 cp_fm_cholesky_decompose 28 10.5 0.686 0.687 0.686 0.687 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.674 0.674 cp_fm_diag_elpa_base 19 14.0 0.664 0.666 0.673 0.674 qs_init_subsys 1 2.0 0.001 0.001 0.649 0.649 make_images_pack 4070 15.5 0.633 0.634 0.647 0.649 dbcsr_finalize 4471 13.9 0.061 0.061 0.642 0.643 qs_env_setup 1 3.0 0.000 0.000 0.641 0.642 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.641 0.642 pw_env_rebuild 1 5.0 0.000 0.000 0.641 0.642 cp_fm_uplo_to_full 47 13.4 0.452 0.613 0.452 0.613 pw_grid_setup 4 6.0 0.000 0.000 0.612 0.613 calculate_ecore_overlap 22 5.9 0.001 0.001 0.308 0.610 pw_grid_setup_internal 4 7.0 0.007 0.007 0.601 0.602 transfer_rs2pw_70 117 11.9 0.393 0.397 0.570 0.574 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.556 0.557 dbcsr_copy_into_existing 22 7.9 0.549 0.550 0.550 0.550 dbcsr_merge_all 4084 15.1 0.186 0.188 0.546 0.548 make_basis_sm 14 9.3 0.001 0.001 0.537 0.538 pw_zero 585 13.0 0.531 0.532 0.531 0.532 acc_transpose_blocks 4070 15.5 0.022 0.022 0.530 0.532 dbcsr_mm_accdrv_process_sort 9388 17.2 0.520 0.525 0.520 0.525 mp_alltoall_d11v 1442 13.8 0.481 0.489 0.481 0.489 transfer_pw2rs_70 117 14.5 0.315 0.316 0.486 0.487 pw_grid_sort 4 8.0 0.353 0.358 0.482 0.486 dbcsr_sort_indices 10772 16.5 0.441 0.442 0.441 0.442 mp_sum_l 6134 13.5 0.361 0.423 0.361 0.423 parallel_gemm_fm_cosma 96 8.9 0.418 0.418 0.418 0.418 compute_matrix_w 11 5.9 0.000 0.000 0.392 0.392 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.392 0.392 ot_scf_init 14 7.8 0.002 0.002 0.388 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.380 0.381 mp_alltoall_i22 476 13.8 0.209 0.359 0.209 0.359 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.227 0.350 0.350 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.336 0.340 dbcsr_add_d 1795 13.1 0.003 0.003 0.324 0.324 dbcsr_add_anytype 1795 14.1 0.172 0.174 0.321 0.321 distribute_tasks 11 9.9 0.304 0.308 0.304 0.308 integrate_v_core_rspace 11 7.9 0.069 0.070 0.303 0.306 pw_scale 468 12.0 0.293 0.294 0.293 0.294 setup_rec_index_2d 4070 14.5 0.287 0.288 0.287 0.288 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.274 0.276 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.272 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.269 0.271 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.243 0.253 0.254 pw_multiply_with 117 11.5 0.251 0.252 0.251 0.252 dbcsr_mm_sched_finalize 2035 18.5 0.243 0.245 0.248 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.233, 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=125.26500000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.057, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.224, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.127, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.802, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.758, 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 0.242 0.245 854.257 854.257 qs_mol_dyn_low 1 2.0 0.004 0.005 851.910 851.913 qs_forces 11 3.9 0.002 0.002 851.859 851.859 qs_energies 11 4.9 0.002 0.002 765.317 765.317 scf_env_do_scf 11 5.9 0.001 0.002 725.563 725.564 velocity_verlet 10 3.0 0.002 0.002 681.941 681.959 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 653.329 653.329 rebuild_ks_matrix 117 8.5 0.001 0.001 557.136 557.138 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 557.135 557.137 qs_ks_update_qs_env 119 7.8 0.001 0.001 485.751 485.754 fft_wrap_pw1pw2 3053 12.6 0.071 0.073 466.832 466.835 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 448.025 448.145 qs_vxc_create 117 10.5 0.003 0.003 308.667 308.677 xc_vxc_pw_create 117 11.5 4.897 4.905 308.664 308.674 qs_rho_update_rho_low 117 7.9 0.001 0.001 237.075 237.080 calculate_rho_elec 234 8.9 6.982 6.988 237.074 237.079 pw_gpu_r3dc1d_3d_ps 1532 14.1 132.906 133.076 233.394 233.508 pw_gpu_c1dr3d_3d_ps 1521 15.1 130.492 130.620 233.348 233.467 xc_pw_derive 702 13.5 0.012 0.012 201.222 201.238 sum_up_and_integrate 117 10.5 0.007 0.007 192.342 192.650 integrate_v_rspace 234 11.5 0.443 0.443 191.469 191.776 density_rs2pw 234 9.9 0.022 0.022 174.719 175.113 xc_rho_set_and_dset_create 117 12.5 6.309 6.324 167.902 167.943 xc_pw_divergence 117 12.5 0.007 0.007 134.625 134.657 potential_pw2rs 234 12.5 0.293 0.296 102.920 102.969 grid_integrate_task_list 234 12.5 88.104 88.461 88.104 88.461 mp_alltoall_z22v 3053 16.6 73.282 73.578 73.282 73.578 init_scf_loop 13 6.8 0.001 0.001 72.184 72.184 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 72.168 72.168 xc_functional_eval 234 13.5 0.004 0.004 58.573 58.583 libxc_spin_unpolarized_eval 234 14.5 58.122 58.132 58.569 58.580 grid_collocate_task_list 234 9.9 55.226 55.605 55.226 55.605 yz_to_x 1532 15.1 7.927 7.945 45.167 45.452 x_to_yz 1521 16.1 9.203 9.219 45.245 45.267 transfer_rs2pw 947 10.9 0.020 0.021 36.529 36.940 pw_gpu_fg 1532 15.1 36.155 36.163 36.155 36.163 pw_gpu_sf 1521 16.1 34.062 34.069 34.062 34.069 transfer_rs2pw_400 245 11.8 26.395 26.471 31.927 32.343 transfer_pw2rs 947 13.5 0.016 0.016 30.215 30.219 transfer_pw2rs_400 245 14.3 21.793 21.807 26.916 26.921 init_scf_run 11 5.9 0.000 0.000 25.342 25.342 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.342 25.342 pw_gpu_ffc 1521 16.1 23.520 23.544 23.520 23.544 wfi_extrapolate 11 7.9 0.002 0.002 21.745 21.745 dbcsr_multiply_generic 2100 12.6 0.148 0.150 19.554 19.865 pw_gpu_cff 1532 15.1 19.013 19.022 19.013 19.022 pw_poisson_solve 117 10.5 0.004 0.004 17.479 17.481 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.814 14.941 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.255 14.356 qs_scf_new_mos 106 7.8 0.001 0.001 14.250 14.251 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.249 14.250 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.901 13.901 ot_scf_mini 106 9.8 0.003 0.003 12.774 12.776 pw_derive 1053 13.8 12.498 12.528 12.498 12.528 prepare_preconditioner 13 7.8 0.000 0.000 10.225 10.229 make_preconditioner 13 8.8 0.000 0.000 10.225 10.229 multiply_cannon 2100 13.6 0.305 0.305 9.814 9.824 pw_copy 2223 13.1 9.090 9.104 9.090 9.104 multiply_cannon_loop 2100 14.6 0.252 0.253 8.783 8.787 mp_waitall_1 59747 17.0 8.621 8.675 8.621 8.675 pw_integral_ab_c1d_c1d_gs 117 11.5 8.351 8.354 8.488 8.499 ot_mini 106 10.8 0.001 0.001 7.676 7.679 make_m2s 4200 13.6 0.044 0.044 7.582 7.595 make_images 4200 14.6 1.019 1.021 7.400 7.414 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.266 7.284 mp_sendrecv_dv 947 12.9 6.724 7.035 6.724 7.035 build_core_ppl_forces 11 5.9 6.651 6.726 6.651 6.726 pw_poisson_set 118 11.5 0.006 0.006 6.691 6.694 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.285 6.314 pw_axpy 1638 11.7 6.143 6.148 6.143 6.148 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.436 5.579 calculate_rho_core 11 7.9 0.452 0.452 5.194 5.225 build_overlap_matrix_low 22 6.9 4.798 4.803 4.873 4.876 build_kinetic_matrix_low 22 6.9 4.703 4.705 4.790 4.791 qs_ot_get_derivative 106 11.8 0.002 0.002 4.751 4.751 multiply_cannon_multrec 4200 15.6 1.875 1.880 4.412 4.423 make_full_single_inverse 13 9.8 0.002 0.002 4.235 4.235 make_images_data 4200 15.6 0.059 0.059 3.959 3.973 transfer_rs2pw_140 234 11.9 2.923 2.951 3.874 3.885 hybrid_alltoall_any 4200 16.6 2.742 2.749 3.724 3.738 copy_dbcsr_to_fm 138 10.8 0.082 0.084 3.508 3.515 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 3.144 3.145 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.012 3.038 dbcsr_to_fm_plan_create 13 12.8 2.653 2.697 2.953 2.956 ot_diis_step 106 11.8 0.006 0.006 2.903 2.903 build_core_ppl 11 7.9 2.680 2.722 2.680 2.722 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.703 2.703 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.663 2.664 transfer_pw2rs_140 234 14.5 1.712 1.716 2.658 2.660 gev_build_subspace 22 11.5 0.010 0.010 2.502 2.502 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.461 2.465 apply_single 119 13.8 0.001 0.001 2.461 2.465 multiply_cannon_sync_h2d 4200 15.6 2.253 2.292 2.253 2.292 dbcsr_mm_accdrv_process 9484 16.3 0.965 1.181 2.267 2.272 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.250 2.258 2.256 2.264 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.229 2.234 pw_zero 702 12.6 2.185 2.186 2.185 2.186 calculate_dm_sparse 117 9.7 0.001 0.001 2.180 2.182 qs_init_subsys 1 2.0 0.001 0.001 2.014 2.014 qs_env_setup 1 3.0 0.000 0.000 2.006 2.006 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.005 2.006 pw_env_rebuild 1 5.0 0.000 0.000 2.005 2.006 pw_grid_setup 4 6.0 0.000 0.000 1.939 1.939 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.926 1.927 pw_grid_setup_internal 4 7.0 0.021 0.021 1.907 1.908 qs_create_task_list 11 7.9 0.000 0.000 1.844 1.897 generate_qs_task_list 11 8.9 0.924 0.931 1.844 1.897 qs_ot_get_p 119 10.6 0.001 0.001 1.893 1.897 pw_grid_sort 4 8.0 1.169 1.173 1.573 1.577 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.509 1.511 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.506 1.506 dbcsr_complete_redistribute 299 11.7 0.539 0.542 1.320 1.458 dbcsr_merge_single_wm 4200 16.6 0.133 0.133 1.392 1.394 integrate_v_core_rspace 11 7.9 0.156 0.156 1.373 1.374 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.274 1.305 cp_fm_cholesky_invert 13 10.8 1.290 1.290 1.290 1.290 dbcsr_dot 1134 12.2 1.187 1.193 1.268 1.275 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.117 1.255 mp_sum_l 6329 13.5 0.941 1.249 0.941 1.249 pw_scale 585 11.9 1.211 1.213 1.211 1.213 calculate_first_density_matrix 1 7.0 0.000 0.000 1.148 1.148 jit_kernel_multiply 9 15.1 0.766 0.985 0.766 0.985 dbcsr_sort_data 4200 17.6 0.966 0.968 0.966 0.968 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.965 0.966 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.909 0.932 qs_ot_p2m_diag 19 11.0 0.036 0.037 0.906 0.907 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.861 0.862 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=854.257, 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=371.35099999999994, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=132.906, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=130.492, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.104, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.282, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=58.122, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.030 89.729 89.729 qs_energies 1 2.0 0.001 0.001 88.235 88.235 scf_env_do_scf 1 3.0 0.000 0.000 87.171 87.171 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 87.170 87.170 qs_scf_new_mos_kp 10 5.0 0.000 0.000 84.594 84.669 do_general_diag_kp 10 6.0 34.474 34.484 84.594 84.669 cp_cfm_geeig_local 15066 7.0 31.276 31.288 31.276 31.288 kpoint_density_transform 10 7.0 0.016 0.016 16.965 16.975 kpoint_density_transform_regul 10 8.0 0.155 0.161 16.934 16.934 kp_density_fft 10 9.0 1.979 1.979 13.305 13.305 k_grid_to_cell_fft 910 10.0 2.630 2.656 9.413 9.453 fft3d_s 28881 11.0 6.758 6.770 6.784 6.797 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.899 1.974 mp_alltoall_z11v 910 10.0 1.912 1.952 1.912 1.952 rebuild_ks_matrix 10 6.0 0.000 0.000 1.753 1.828 qs_ks_build_kohn_sham_matrix 10 7.0 0.009 0.009 1.753 1.828 copy_fm_to_dbcsr 8860 9.0 0.050 0.052 1.807 1.821 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.729, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.612000000000009, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.474, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.276, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.758, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.63, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=1.979, 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 0.022 0.025 111.021 111.021 qs_energies 1 2.0 0.000 0.000 110.683 110.684 mp2_main 1 3.0 0.000 0.000 103.590 103.591 mp2_gpw_main 1 4.0 0.000 0.000 101.898 101.899 rpa_ri_compute_en 1 5.0 0.000 0.000 94.565 94.566 rpa_num_int 1 6.0 0.001 0.001 94.556 94.557 dbt_total 2336 9.6 0.022 0.022 76.232 76.233 compute_mat_P_omega 1 7.0 0.002 0.002 72.680 72.681 compute_mat_P_omega_contract 10 8.0 5.419 5.465 72.366 72.378 dbt_contract 787 11.0 0.049 0.050 50.001 50.003 dbt_tas_total 1149 12.2 0.145 0.146 38.614 38.614 dbt_tas_multiply 807 12.1 0.003 0.003 37.887 37.889 dbt_tas_dbm 807 14.1 0.006 0.006 29.388 29.388 dbm_multiply 807 16.1 26.951 28.078 26.951 28.078 dbt_copy 1107 10.7 0.067 0.069 26.762 27.334 compute_mat_P_omega_calc_M_occ 250 9.0 5.402 5.457 25.191 25.191 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.728 18.905 dbt_reshape 594 11.8 7.426 7.805 18.032 18.254 compute_QP_energies 1 7.0 0.000 0.000 16.116 16.116 compute_self_energy_cubic_gw 1 8.0 0.128 0.128 16.115 16.115 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.848 15.848 dbt_tas_reserve_blocks_index 3266 14.3 0.707 0.713 11.249 11.451 dbm_reserve_blocks 3634 15.3 10.861 11.069 10.861 11.069 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.655 9.656 dbt_crop 1042 12.0 7.037 7.181 9.391 9.605 dbt_reserve_blocks_index 2347 13.0 0.337 0.338 9.500 9.555 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 9.292 9.365 mp_waitall_2 2656 15.9 8.725 8.809 8.725 8.809 dbt_tas_mm_2 251 15.0 0.003 0.003 8.270 8.270 dbt_communicate_buffer 594 12.8 0.013 0.013 7.873 7.948 contract_cubic_gw 21 9.0 0.000 0.000 7.520 7.520 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.322 7.322 scf_env_do_scf 1 3.0 0.000 0.000 6.546 6.546 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.546 6.546 mp_sync 8688 11.6 4.126 5.839 4.126 5.839 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.768 5.769 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.578 5.596 dbt_tas_copy 511 11.5 2.578 2.630 4.459 4.650 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.524 4.549 multiply_cannon 30 9.1 0.014 0.019 4.329 4.350 multiply_cannon_loop 30 10.1 0.004 0.004 4.273 4.296 multiply_cannon_multrec 60 11.1 0.257 0.273 3.716 3.721 trace_sigma_gw 21 9.0 0.598 0.601 3.685 3.685 qs_scf_new_mos 17 5.0 0.001 0.001 3.486 3.514 dbcsr_mm_accdrv_process 328 12.3 1.429 2.112 3.176 3.190 dbt_split_copyback 70 10.6 1.137 1.234 2.742 2.860 get_2c_integrals 1 6.0 0.000 0.000 2.803 2.803 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.529 2.536 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.522 2.523 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.490 2.491 rebuild_ks_matrix 17 6.0 0.000 0.000 2.483 2.484 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.471 2.484 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.223 2.332 2.455 dbm_copy 1614 15.1 2.435 2.448 2.435 2.448 jit_kernel_multiply 13 11.7 1.740 2.408 1.740 2.408 build_3c_integrals 5 6.0 1.528 1.581 2.178 2.300 dbt_change_pgrid 4 12.0 0.002 0.003 2.222 2.238 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=111.021, 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=50.021, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.951, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.861, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.725, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.426, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.037, 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 0.023 0.023 213.778 213.778 qs_forces 1 2.0 0.000 0.000 213.302 213.302 rebuild_ks_matrix 7 6.6 0.000 0.000 208.718 208.720 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 208.718 208.720 hfx_ks_matrix 7 8.6 0.000 0.000 204.352 204.352 dbt_total 849 11.0 0.010 0.010 152.663 152.664 hfx_ri_update_ks 7 9.6 0.000 0.000 118.872 118.872 hfx_ri_update_ks_Pmat 7 10.6 23.617 23.813 118.866 118.866 qs_energies 1 3.0 0.000 0.000 114.986 114.987 scf_env_do_scf 1 4.0 0.000 0.000 112.959 112.959 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.449 110.450 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.277 98.277 dbt_contract 207 12.4 0.055 0.055 88.794 88.794 hfx_ri_update_forces 1 7.0 1.105 1.114 85.478 85.478 dbt_tas_total 369 13.4 0.084 0.084 72.167 72.167 dbt_tas_multiply 216 13.5 0.001 0.001 69.204 69.204 dbt_copy 423 11.8 0.046 0.046 58.879 59.416 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.568 57.568 init_scf_loop 2 5.0 0.000 0.000 55.390 55.391 dbt_tas_dbm 216 15.5 0.002 0.002 54.635 54.635 dbm_multiply 216 17.5 51.161 51.454 51.161 51.454 hfx_ri_forces_Pmat_3c 1 8.0 3.599 3.622 50.784 50.787 dbt_reshape 175 13.2 20.469 20.766 46.148 46.675 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 34.164 34.164 precalc_derivatives 1 8.0 1.876 1.903 28.475 28.475 mp_waitall_2 1022 16.5 23.850 23.864 23.850 23.864 dbt_tas_mm_2 91 16.5 0.001 0.001 23.147 23.147 dbt_communicate_buffer 175 14.2 0.005 0.005 19.781 19.822 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 19.116 19.116 dbt_crop 372 13.7 14.656 14.843 18.899 19.075 dbt_tas_reserve_blocks_index 1323 15.4 1.860 1.876 18.038 18.129 dbt_tas_mm_3T 77 17.1 0.001 0.001 17.163 17.575 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.091 17.091 dbm_reserve_blocks 1491 16.3 16.828 16.907 16.828 16.907 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.423 16.424 build_3c_derivatives 3 9.0 2.674 2.898 15.618 15.619 dbt_reserve_blocks_index 889 14.5 0.661 0.669 15.202 15.307 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.906 15.007 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.513 11.550 mp_sync 2901 12.8 7.357 8.004 7.357 8.004 dbt_tas_copy 248 12.5 4.202 4.204 7.447 7.452 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.088 2.157 5.694 5.762 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.575 5.575 dbt_tas_replicate 168 15.1 2.395 2.416 5.324 5.364 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.799 4.801 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.440 4.486 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=213.778, 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=77.85299999999998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.161, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.85, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.617, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.469, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.828, 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 0.013 0.014 109.954 109.954 qs_energies 1 2.0 0.000 0.000 109.743 109.744 mp2_main 1 3.0 0.000 0.000 100.802 100.802 mp2_gpw_main 1 4.0 0.001 0.001 100.225 100.226 mp2_ri_gpw_compute_in 1 5.0 0.574 0.582 53.412 53.511 mp2_ri_gpw_compute_en 1 5.0 0.098 0.099 46.746 46.847 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 44.820 44.914 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.133 13.147 43.854 43.859 dbcsr_multiply_generic 2666 8.0 0.160 0.162 23.499 23.598 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 22.567 22.666 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.755 0.759 18.383 18.446 local_gemm 1040 8.0 17.629 17.687 17.629 17.687 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.479 16.667 make_m2s 5332 9.0 0.055 0.056 12.578 12.628 make_images 5332 10.0 2.259 2.276 12.388 12.439 multiply_cannon 2666 9.0 0.413 0.420 10.234 10.382 multiply_cannon_loop 2666 10.0 0.204 0.205 9.076 9.236 make_images_data 5332 11.0 0.072 0.072 8.407 8.470 hybrid_alltoall_any 5332 12.0 8.204 8.268 8.230 8.293 fft_wrap_pw1pw2 26668 10.4 0.147 0.152 8.054 8.207 integrate_v_rspace 1338 8.0 1.086 1.094 8.116 8.178 get_2c_integrals 1 6.0 0.004 0.004 8.014 8.015 scf_env_do_scf 1 3.0 0.000 0.000 7.951 7.952 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.951 7.952 compute_2c_integrals 1 7.0 0.008 0.009 7.433 7.435 collocate_function 1328 8.0 5.130 5.144 7.140 7.254 compute_2c_integrals_loop_lm 1 8.0 0.023 0.024 7.143 7.237 mp2_eri_2c_integrate_gpw 1 9.0 2.140 2.183 7.120 7.213 qs_scf_new_mos 10 5.0 0.000 0.000 6.230 6.235 mp2_ri_gpw_compute_en_comm 221 7.0 1.065 1.079 5.951 6.068 grid_integrate_task_list 1338 9.0 5.511 5.561 5.511 5.561 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.017 4.020 5.526 5.527 mp2_ri_gpw_compute_en_ener 1040 7.0 5.215 5.246 5.215 5.246 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.665 4.829 multiply_cannon_multrec 2676 11.0 1.942 2.023 4.118 4.141 pw_gpu_r3dc1d_3d 13282 12.2 3.909 4.044 3.909 4.044 mp_sendrecv_dm3 442 8.0 3.836 3.940 3.836 3.940 copy_dbcsr_to_fm 1351 8.0 0.091 0.092 3.541 3.548 eigensolver 11 5.8 0.002 0.002 3.529 3.531 potential_pw2rs 2666 10.0 0.108 0.110 2.933 2.999 multiply_cannon_sync_h2d 2676 11.0 2.762 2.909 2.762 2.909 pw_gpu_c1dr3d_3d 13280 12.7 2.881 2.892 2.881 2.892 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.809 2.809 cp_fm_diag_elpa_base 11 7.8 2.718 2.737 2.807 2.807 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.418 2.435 replicate_iaK_2intgroup 1 6.0 2.218 2.251 2.362 2.396 collocate_single_gaussian 1328 10.0 0.101 0.104 2.379 2.385 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.255 2.305 fill_local_i_aL 884 7.5 2.222 2.226 2.222 2.226 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=109.954, 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=60.26199999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=17.629, 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=13.133, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.204, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.511, 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=5.215, 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 0.086 0.089 200.456 200.456 qs_energies 1 2.0 0.000 0.000 199.296 199.296 scf_env_do_scf 1 3.0 0.000 0.000 184.885 184.885 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 184.885 184.885 qs_ks_update_qs_env 15 5.0 0.000 0.000 87.282 87.321 rebuild_ks_matrix 15 6.0 0.000 0.000 87.072 87.112 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 87.072 87.112 qs_scf_new_mos 15 5.0 0.136 0.150 65.280 65.288 fft_wrap_pw1pw2 1056 10.6 0.027 0.028 54.877 54.917 eigensolver 15 6.0 0.002 0.002 46.573 46.637 qs_vxc_create 15 8.0 0.083 0.118 43.052 43.060 sum_up_and_integrate 15 8.0 0.001 0.001 42.416 42.458 integrate_v_rspace 15 9.0 0.049 0.049 42.390 42.433 grid_integrate_task_list 15 10.0 34.826 34.865 34.826 34.865 calculate_dispersion_nonloc 15 9.0 1.278 1.291 34.120 34.159 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.731 29.732 calculate_rho_elec 16 6.0 0.186 0.186 29.731 29.731 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.562 28.567 cp_fm_diag_elpa_base 15 8.0 26.769 27.330 28.556 28.556 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 28.486 28.495 pw_gpu_c1dr3d_3d_ps 555 12.6 5.504 5.533 28.108 28.165 pw_gpu_r3dc1d_3d_ps 501 12.5 5.464 5.629 26.735 26.752 grid_collocate_task_list 16 7.0 17.799 17.818 17.799 17.818 cp_fm_cholesky_restore 45 7.0 16.124 16.839 16.124 16.839 copy_dbcsr_to_fm 16 5.9 0.495 0.509 16.201 16.251 dbcsr_to_fm_plan_create 16 6.9 13.674 13.865 15.198 15.288 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.972 13.988 vdW_theta_forward 15 10.0 0.587 0.587 12.662 12.681 density_rs2pw 16 7.0 0.002 0.002 11.737 11.761 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.334 10.334 vdW_theta_inverse 15 10.0 0.404 0.406 10.285 10.287 mp_alltoall_z22v 1056 14.6 9.550 9.587 9.550 9.587 pw_gpu_ffc 555 13.6 9.352 9.467 9.352 9.467 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.017 9.059 xc_vxc_pw_create 15 9.0 0.186 0.187 8.849 8.853 pw_gpu_cff 501 13.5 8.688 8.728 8.688 8.728 potential_pw2rs 15 10.0 0.007 0.007 7.516 7.519 pw_gpu_fg 501 13.5 7.275 7.288 7.275 7.288 pw_gpu_sf 555 13.6 7.117 7.154 7.117 7.154 x_to_yz 555 13.6 0.946 0.951 6.100 6.224 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.583 5.589 yz_to_x 501 13.5 0.854 0.859 5.250 5.346 xc_pw_derive 90 11.0 0.001 0.001 5.272 5.278 xc_rho_set_and_dset_create 15 10.0 0.128 0.133 5.108 5.120 build_core_ppnl 1 5.0 5.039 5.062 5.039 5.062 cp_fm_uplo_to_full 30 8.0 3.672 4.878 3.672 4.878 gspace_mixing 14 5.0 0.132 0.134 4.244 4.244 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=200.456, 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=91.264, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.826, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.769, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.799, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.124, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.674, 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 2.076 2.087 165.708 165.708 qs_energies 1 2.0 0.000 0.000 163.526 163.527 ls_scf 1 3.0 0.000 0.000 156.143 156.145 ls_scf_main 1 4.0 0.000 0.001 144.589 144.590 density_matrix_trs4 5 5.0 0.004 0.004 115.032 115.048 dbcsr_multiply_generic 95 6.2 0.171 0.171 99.550 99.579 multiply_cannon 95 7.2 1.850 2.107 70.190 70.370 multiply_cannon_loop 95 8.2 0.175 0.177 58.984 59.139 multiply_cannon_multrec 190 9.2 45.296 45.383 50.784 50.881 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.661 27.676 make_m2s 190 7.2 0.016 0.016 24.504 24.521 make_images 190 8.2 5.418 5.564 23.949 23.969 matrix_ls_to_qs 5 6.0 0.000 0.000 17.938 18.224 dbcsr_complete_redistribute 11 7.5 10.859 11.035 15.358 15.576 matrix_decluster 5 7.0 0.000 0.000 14.030 14.249 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.603 11.875 arnoldi_extremal 6 6.2 0.000 0.000 11.848 11.849 arnoldi_normal_ev 6 7.2 0.006 0.006 11.847 11.849 build_subspace 12 8.2 0.033 0.033 11.609 11.609 rebuild_ks_matrix 6 7.2 0.000 0.000 11.067 11.067 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.067 11.067 build_dftb_coulomb 6 9.2 0.836 0.839 10.755 10.755 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.473 10.498 make_images_data 190 9.2 0.006 0.006 9.924 10.051 dbcsr_matrix_vector_mult_local 310 10.0 9.949 9.974 9.953 9.979 ls_scf_init_scf 1 4.0 0.000 0.000 9.814 9.814 tb_ewald_overlap 6 10.2 9.507 9.735 9.507 9.735 hybrid_alltoall_any 201 10.0 6.591 6.592 9.526 9.667 dbcsr_finalize 277 7.6 0.109 0.110 7.776 7.952 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.899 7.900 calculate_norms 380 9.2 7.584 7.657 7.584 7.657 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.321 7.322 dbcsr_merge_all 247 8.6 1.485 1.580 7.134 7.296 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.155 7.155 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.702 6.751 build_neighbor_lists_sab_tbe 1 5.0 6.514 6.562 6.514 6.562 setup_rec_index_2d 190 8.2 4.950 4.991 4.950 4.991 dbcsr_copy 443 8.0 0.970 0.971 4.890 4.956 dbcsr_special_finalize 285 9.2 0.005 0.005 4.943 4.946 dbcsr_sort_indices 643 10.1 4.757 4.762 4.757 4.762 dbcsr_dot 66 6.3 3.868 3.891 4.280 4.608 dbcsr_add_d 130 6.0 0.001 0.001 4.429 4.539 dbcsr_add_anytype 130 7.0 1.863 1.873 4.428 4.539 dbcsr_data_new 3509 9.3 4.301 4.497 4.301 4.497 dbcsr_mm_accdrv_process 8119 10.0 0.438 0.504 4.377 4.384 dbcsr_copy_into_existing 5 8.0 3.908 3.975 3.908 3.975 dbcsr_mm_accdrv_process_sort 8119 11.0 3.880 3.880 3.880 3.880 tree_to_linear_d 11 10.5 3.601 3.632 3.601 3.632 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.424 3.620 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.424 3.620 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.395 3.590 dbcsr_mm_accdrv_init 95 11.2 0.318 0.341 3.394 3.590 mp_waitall_1 2666 10.6 3.328 3.447 3.328 3.447 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.708, 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=82.513, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.296, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.859, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.949, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.507, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.584, 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 0.006 0.007 50.612 50.612 lib_test 1 2.0 0.000 0.000 50.603 50.605 dbcsr_run_tests 3 3.0 0.001 0.001 50.602 50.603 test_multiplies_multiproc 3 4.0 0.001 0.001 39.238 39.355 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.155 30.156 multiply_cannon 9 6.0 0.103 0.184 19.778 20.522 multiply_cannon_loop 9 7.0 0.003 0.003 18.381 19.004 multiply_cannon_multrec 18 8.0 9.612 10.179 16.862 17.473 dbcsr_make_random_matrix 9 4.0 7.873 7.962 11.215 11.333 dbcsr_finalize 27 5.7 0.001 0.001 7.542 7.557 dbcsr_merge_all 18 6.5 3.717 3.731 7.426 7.442 dbcsr_mm_accdrv_process 8199 9.0 1.187 1.218 7.014 7.045 dbcsr_redistribute 9 5.0 3.697 3.728 6.239 6.240 make_m2s 18 6.0 0.001 0.001 5.179 5.182 make_images 18 7.0 0.364 0.374 5.143 5.145 dbcsr_mm_accdrv_process_sort 8199 10.0 4.737 4.752 4.737 4.752 make_images_data 18 8.0 0.001 0.001 3.037 3.041 hybrid_alltoall_any 18 9.0 2.505 2.510 2.996 3.000 mp_alltoall_d11v 27 6.0 2.219 2.230 2.219 2.230 tree_to_linear_d 9 7.0 1.911 1.926 1.911 1.926 dbcsr_data_copy_aa2 18 7.5 1.656 1.672 1.656 1.672 mp_sum_l 61 4.9 0.743 1.477 0.743 1.477 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.742 1.477 dbcsr_data_release 507 7.7 1.452 1.455 1.452 1.455 dbcsr_checksum 6 5.0 1.135 1.159 1.177 1.177 jit_kernel_multiply 6 10.0 1.091 1.138 1.091 1.138 dbcsr_data_new 354 7.4 0.985 1.113 0.985 1.113 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.612, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.976000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.612, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.873, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.737, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.717, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.697, 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 0.046 0.047 216.644 216.644 qs_mol_dyn_low 1 2.0 0.004 0.005 215.005 215.040 qs_forces 6 3.8 0.001 0.001 136.436 136.436 qs_energies 6 4.8 0.001 0.001 128.798 128.798 scf_env_do_scf 6 5.8 0.000 0.001 121.693 121.693 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 114.167 114.167 velocity_verlet 5 3.0 0.003 0.003 102.264 102.314 rebuild_ks_matrix 119 8.1 0.001 0.001 94.181 94.182 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 94.181 94.181 qs_ks_update_qs_env 119 7.3 0.001 0.002 88.930 88.931 fft_wrap_pw1pw2 2059 12.4 0.044 0.045 75.556 75.621 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 72.543 72.600 qs_vxc_create 119 10.1 0.002 0.002 59.835 59.836 xc_vxc_pw_create 119 11.1 1.596 1.598 59.833 59.834 xc_pw_derive 714 13.1 0.010 0.010 42.079 42.103 qmmm_el_coupling 6 3.8 0.000 0.000 41.700 41.706 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 41.693 41.700 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.860 10.949 40.836 40.887 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.745 39.963 qmmm_elec_gaussian_low_G 6 6.8 34.677 34.939 34.677 34.939 pw_gpu_r3dc1d_3d_ps 964 14.0 9.910 9.999 34.663 34.678 qmmm_forces 6 3.8 0.002 0.002 34.142 34.142 qmmm_forces_with_gaussian 6 4.8 0.051 0.051 33.267 33.686 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.791 32.201 xc_rho_set_and_dset_create 119 12.1 2.514 2.519 29.797 29.819 xc_pw_divergence 119 12.1 0.006 0.006 28.032 28.062 qmmm_forces_gaussian_low_G 6 6.8 26.567 26.995 26.567 26.995 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.809 25.038 calculate_rho_elec 119 8.3 1.151 1.152 24.808 25.037 mp_alltoall_z22v 2059 16.4 19.048 19.212 19.048 19.212 density_rs2pw 119 9.3 0.008 0.008 18.404 18.629 sum_up_and_integrate 119 10.1 0.005 0.005 16.953 16.966 integrate_v_rspace 119 11.1 0.023 0.023 16.763 16.777 x_to_yz 1095 15.8 2.355 2.358 12.714 12.834 dbcsr_multiply_generic 2598 12.3 0.107 0.111 11.626 11.795 potential_pw2rs 119 12.1 0.035 0.035 10.993 10.993 yz_to_x 964 15.0 1.809 1.811 10.498 10.542 multiply_cannon 2598 13.3 0.235 0.239 9.816 10.093 qs_ks_ddapc 119 10.1 0.002 0.003 9.953 9.963 pw_gpu_sf 1095 15.8 9.628 9.641 9.628 9.641 multiply_cannon_loop 2598 14.3 0.274 0.277 9.298 9.573 pw_gpu_fg 964 15.0 8.953 8.987 8.953 8.987 pw_gpu_ffc 1095 15.8 7.615 7.682 7.615 7.682 init_scf_loop 6 6.8 0.000 0.000 7.523 7.523 qs_scf_new_mos 113 7.2 0.001 0.001 7.424 7.427 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.423 7.426 ot_scf_mini 113 9.2 0.002 0.002 7.116 7.118 multiply_cannon_multrec 5196 15.3 3.316 3.360 6.860 6.905 grid_integrate_task_list 119 12.1 5.746 5.760 5.746 5.760 xc_functional_eval 238 13.1 0.003 0.003 5.464 5.487 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.286 5.286 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.223 5.241 qmmm_forces_with_gaussian_LG 6 7.8 5.223 5.241 5.223 5.241 pw_gpu_cff 964 15.0 5.233 5.235 5.233 5.235 grid_collocate_task_list 119 9.3 5.198 5.216 5.198 5.216 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.069 5.113 qmmm_elec_with_gaussian_LG 6 7.8 5.069 5.113 5.069 5.113 pw_poisson_solve 125 9.9 0.003 0.003 4.881 4.896 ot_mini 113 10.2 0.001 0.001 4.887 4.887 init_scf_run 6 5.8 0.000 0.000 4.655 4.655 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.655 4.655 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=216.644, 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=115.58200000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.677, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.567, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.048, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.86, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.91, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 7658d6a7b70a ---> dfce42e7655a Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f3565c878d83 ---> Removed intermediate container f3565c878d83 ---> ad283a8d6afe Step 47/47 : ENTRYPOINT [] ---> Running in 916c5c1c05fe ---> Removed intermediate container 916c5c1c05fe ---> f71e51fea313 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built f71e51fea313 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: 2026-09-29 02:10:00+00:00