StartDate: 2026-08-02 06:42:50+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d1312bc2a48f51b549e2778154e61276d6a1e28f CommitTime: 2026-08-01 13:44:31 +0200 CommitAuthor: Ole Schütt CommitSubject: Use CMake preset for all docker builds and set default in make_cp2k.sh (#5643) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d1312bc2a48f51b549e2778154e61276d6a1e28f SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 424.2MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 9c3d619183d2: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> 74ba1f1aefe6 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 0c7d1030e179 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 d204efdd5273 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 1168) 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 d204efdd5273 ---> 3200805af80d Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 67862d6c1a53 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in fc331e1ecf07 ==================== 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. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --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 OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --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 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container fc331e1ecf07 ---> dfd46f96761f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 1102c94288e1 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 8dfabb7d2470 ==================== Installing MPICH ==================== wget --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 597.00 seconds. ---> Removed intermediate container 8dfabb7d2470 ---> 85b76db1223a Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 9f7a0d272495 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 1a1f2e17580d ==================== Installing OpenBLAS ==================== wget --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 target SKYLAKEX Step openblas took 302.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 1a1f2e17580d ---> ef668801274a Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3f1257f75de7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 86ffb956b11f ==================== 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 167.00 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 543.00 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 139.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 86ffb956b11f ---> bb5244525039 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> b99d41c14737 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 445c08f08159 ==================== Installing Libxsmm ==================== wget --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 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 9.00 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 124.00 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 37.00 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 68.00 seconds. ---> Removed intermediate container 445c08f08159 ---> d941befe4507 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> c953fdf6bfad Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in aa19400ffc78 ==================== 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 317.00 seconds. ---> Removed intermediate container aa19400ffc78 ---> d2594b5b697d Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 8ee20455d08e Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in c69fa0bd9ed8 ==================== 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 76.00 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 c69fa0bd9ed8 ---> f9256554a791 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> b9e5f2a1b936 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 7ac754896a09 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.2.0.tar.gz -O hdf5-2.2.0.tar.gz hdf5-2.2.0.tar.gz: OK Checksum of hdf5-2.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.2.0 Step hdf5 took 131.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 15.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 7ac754896a09 ---> 69155808118a Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 81712cbf8105 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 890d0ae52b71 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.7.0.tar.xz -O tblite-0.7.0.tar.xz tblite-0.7.0.tar.xz: OK Checksum of tblite-0.7.0.tar.xz Ok Step tblite took 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 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 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 447.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 890d0ae52b71 ---> 83215693cba9 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> e33596dac002 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in fc052affcb9b ==================== 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 127.00 seconds. ---> Removed intermediate container fc052affcb9b ---> ec608822b6f2 Step 33/47 : WORKDIR /opt/cp2k ---> Running in 2b402dc3479a ---> Removed intermediate container 2b402dc3479a ---> 2b38ddf26392 Step 34/47 : COPY ./src ./src ---> 86c470012322 Step 35/47 : COPY ./data ./data ---> b9c1d25ef97f Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 3b728ef51fe5 Step 37/47 : COPY ./cmake ./cmake ---> 311cb59d79bf Step 38/47 : COPY ./CMakeLists.txt . ---> 97d05c355910 Step 39/47 : COPY ./CMakePresets.json . ---> fbf4c1ce80dd Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 213df0f1fb3b Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 42b1079b6da4 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- 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 "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.6s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 42b1079b6da4 ---> 4fbf4a24dc27 Step 42/47 : COPY ./benchmarks ./benchmarks ---> b31530beabb6 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 28459cf23fff Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> ff2b61372a9b Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 82cdbd38cacb ============== 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 0.029 0.029 103.788 103.788 qs_mol_dyn_low 1 2.0 0.005 0.005 103.349 103.352 qs_forces 11 3.9 0.002 0.002 103.299 103.299 qs_energies 11 4.9 0.001 0.002 91.602 91.604 scf_env_do_scf 11 5.9 0.001 0.001 75.848 75.848 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.632 64.632 velocity_verlet 10 3.0 0.002 0.002 64.415 64.433 rebuild_ks_matrix 119 8.3 0.001 0.001 27.917 27.924 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 27.916 27.923 dbcsr_multiply_generic 2286 12.5 0.155 0.157 26.351 26.426 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.887 25.894 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.371 22.376 calculate_rho_elec 119 8.7 0.908 0.911 22.371 22.376 qs_scf_new_mos 108 7.5 0.001 0.001 21.476 21.489 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.475 21.488 ot_scf_mini 108 9.5 0.003 0.003 19.429 19.435 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.051 17.074 sum_up_and_integrate 119 10.3 0.003 0.003 14.615 14.695 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.659 14.662 integrate_v_rspace 119 11.3 0.361 0.365 14.518 14.598 multiply_cannon 2286 13.5 0.358 0.362 13.255 13.256 multiply_cannon_loop 2286 14.5 0.270 0.272 12.111 12.131 make_m2s 4572 13.5 0.047 0.047 11.370 11.381 ot_mini 108 10.5 0.001 0.001 11.321 11.326 make_images 4572 14.5 1.214 1.230 11.183 11.194 density_rs2pw 119 9.7 0.008 0.008 11.080 11.169 init_scf_loop 11 6.9 0.000 0.001 11.131 11.131 grid_collocate_task_list 119 9.7 10.351 10.424 10.351 10.424 pw_gpu_r3dc1d_3d_ps 606 13.1 2.391 2.398 8.740 8.751 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.317 8.515 pw_gpu_c1dr3d_3d_ps 595 14.2 2.270 2.287 8.281 8.315 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.078 8.078 prepare_preconditioner 11 7.9 0.000 0.000 7.674 7.683 make_preconditioner 11 8.9 0.000 0.000 7.674 7.683 grid_integrate_task_list 119 12.3 7.544 7.629 7.544 7.629 init_scf_run 11 5.9 0.000 0.000 6.988 6.988 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.987 6.987 qs_ot_get_derivative 108 11.5 0.002 0.002 6.871 6.877 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.491 6.756 hybrid_alltoall_any 4725 16.4 4.898 4.905 6.723 6.741 make_images_data 4572 15.5 0.060 0.061 6.608 6.628 potential_pw2rs 119 12.3 0.037 0.038 6.612 6.612 multiply_cannon_multrec 4572 15.5 2.096 2.112 6.407 6.412 ot_diis_step 108 11.5 0.006 0.006 4.425 4.425 build_core_ppl_forces 11 5.9 4.279 4.423 4.279 4.423 mp_alltoall_z22v 1201 15.6 4.341 4.370 4.341 4.370 wfi_extrapolate 11 7.9 0.001 0.001 4.158 4.158 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.060 4.122 dbcsr_mm_accdrv_process 9594 16.2 0.819 0.963 3.913 3.924 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.843 3.851 apply_single 119 13.6 0.001 0.001 3.842 3.851 mp_waitall_1 64495 16.9 3.728 3.766 3.728 3.766 dbcsr_complete_redistribute 329 12.2 1.289 1.335 3.444 3.723 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.596 3.602 calculate_dm_sparse 119 9.5 0.001 0.001 3.473 3.482 qs_ot_get_p 119 10.4 0.001 0.002 3.396 3.405 multiply_cannon_sync_h2d 4572 15.5 3.316 3.336 3.316 3.336 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.178 3.179 transfer_rs2pw 487 10.6 0.009 0.009 2.678 2.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.804 2.805 pw_poisson_solve 119 10.3 0.003 0.003 2.783 2.785 qs_create_task_list 11 7.9 0.000 0.000 2.706 2.773 generate_qs_task_list 11 8.9 1.233 1.244 2.706 2.773 yz_to_x 606 14.1 0.478 0.478 2.688 2.712 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.679 2.687 x_to_yz 595 15.2 0.526 0.528 2.658 2.661 jit_kernel_multiply 11 15.7 2.466 2.620 2.466 2.620 cp_fm_cholesky_invert 11 10.9 2.390 2.390 2.390 2.390 transfer_rs2pw_140 130 11.5 1.578 1.590 2.229 2.383 calculate_first_density_matrix 1 7.0 0.000 0.000 2.374 2.374 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.368 2.372 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.267 2.270 pw_gpu_fg 606 14.1 2.218 2.231 2.218 2.231 qs_ot_p2m_diag 50 11.0 0.088 0.090 2.176 2.178 build_core_ppl 11 7.9 2.114 2.166 2.114 2.166 dbcsr_special_finalize 6858 15.5 0.043 0.043 2.113 2.120 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.082 2.086 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=103.788, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=72.375, 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=7.544, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.898, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.341, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.279, 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 0.028 0.028 93.684 93.684 qs_mol_dyn_low 1 2.0 0.004 0.005 93.234 93.236 qs_forces 11 3.9 0.002 0.002 93.185 93.186 qs_energies 11 4.9 0.001 0.001 81.927 81.928 scf_env_do_scf 11 5.9 0.001 0.001 65.951 65.951 velocity_verlet 10 3.0 0.001 0.002 58.989 59.006 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.854 54.855 rebuild_ks_matrix 107 8.3 0.001 0.001 25.336 25.336 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.335 25.336 dbcsr_multiply_generic 1966 12.4 0.136 0.137 23.515 23.530 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.167 23.169 qs_scf_new_mos 96 7.5 0.001 0.001 18.824 18.825 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.823 18.824 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.711 17.722 calculate_rho_elec 107 8.7 0.801 0.806 17.710 17.721 ot_scf_mini 96 9.5 0.003 0.003 17.040 17.040 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.323 15.368 sum_up_and_integrate 107 10.3 0.002 0.002 13.528 13.553 integrate_v_rspace 107 11.3 0.325 0.326 13.443 13.468 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.177 13.181 multiply_cannon 1966 13.4 0.300 0.305 11.911 11.922 init_scf_loop 11 6.9 0.000 0.000 11.011 11.011 multiply_cannon_loop 1966 14.4 0.232 0.235 10.961 10.983 make_m2s 3932 13.4 0.041 0.041 10.096 10.097 density_rs2pw 107 9.7 0.007 0.007 9.897 10.003 ot_mini 96 10.5 0.001 0.001 9.972 9.972 make_images 3932 14.4 1.082 1.091 9.934 9.934 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.597 8.597 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.949 8.072 pw_gpu_r3dc1d_3d_ps 546 13.1 2.158 2.165 7.857 7.878 prepare_preconditioner 11 7.9 0.000 0.000 7.653 7.654 make_preconditioner 11 8.9 0.000 0.000 7.653 7.654 pw_gpu_c1dr3d_3d_ps 535 14.2 2.032 2.050 7.439 7.505 grid_integrate_task_list 107 12.3 7.205 7.231 7.205 7.231 grid_collocate_task_list 107 9.7 6.989 7.072 6.989 7.072 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.455 6.717 init_scf_run 11 5.9 0.000 0.000 6.707 6.707 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.707 6.707 qs_ot_get_derivative 96 11.5 0.002 0.002 6.086 6.088 hybrid_alltoall_any 4079 16.3 4.400 4.411 6.005 6.007 multiply_cannon_multrec 3932 15.4 1.845 1.862 5.990 5.992 potential_pw2rs 107 12.3 0.033 0.034 5.913 5.913 make_images_data 3932 15.4 0.051 0.051 5.871 5.883 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.320 4.449 build_core_ppl_forces 11 5.9 4.065 4.172 4.065 4.172 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.875 3.924 mp_alltoall_z22v 1081 15.6 3.883 3.894 3.883 3.894 ot_diis_step 96 11.5 0.005 0.005 3.864 3.864 wfi_extrapolate 11 7.9 0.001 0.001 3.861 3.861 dbcsr_mm_accdrv_process 8450 16.1 0.601 0.912 3.800 3.808 dbcsr_complete_redistribute 317 12.2 1.290 1.308 3.525 3.799 qs_create_task_list 11 7.9 0.000 0.000 3.447 3.530 generate_qs_task_list 11 8.9 1.447 1.461 3.447 3.530 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.439 3.441 apply_single 107 13.6 0.001 0.001 3.438 3.441 mp_waitall_1 55487 16.8 3.222 3.230 3.222 3.230 calculate_dm_sparse 107 9.5 0.001 0.001 3.213 3.214 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.180 3.180 qs_ot_get_p 107 10.4 0.001 0.001 2.958 2.961 jit_kernel_multiply 13 15.8 2.649 2.950 2.649 2.950 multiply_cannon_sync_h2d 3932 15.4 2.894 2.928 2.894 2.928 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.802 2.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.767 2.769 transfer_rs2pw 439 10.6 0.007 0.008 2.389 2.534 pw_poisson_solve 107 10.3 0.003 0.003 2.466 2.467 yz_to_x 546 14.1 0.433 0.440 2.409 2.416 calculate_first_density_matrix 1 7.0 0.000 0.000 2.410 2.410 x_to_yz 535 15.2 0.472 0.475 2.379 2.384 cp_fm_cholesky_invert 11 10.9 2.337 2.337 2.337 2.337 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.236 2.237 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.216 2.226 transfer_rs2pw_140 118 11.5 1.412 1.428 1.986 2.137 build_core_ppl 11 7.9 2.005 2.041 2.005 2.041 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.035 2.036 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.755 2.024 pw_gpu_fg 546 14.1 1.987 2.024 1.987 2.024 qs_ot_p2m_diag 44 11.0 0.078 0.079 1.929 1.930 build_kinetic_matrix_low 22 6.9 1.802 1.813 1.898 1.910 dbcsr_special_finalize 5898 15.4 0.036 0.036 1.876 1.878 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.684, 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=67.142, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.205, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.989, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.4, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.065, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.883, 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 0.046 0.047 244.571 244.571 qs_mol_dyn_low 1 2.0 0.004 0.005 243.838 243.841 qs_forces 11 3.9 0.002 0.002 243.787 243.787 qs_energies 11 4.9 0.001 0.001 211.904 211.904 velocity_verlet 10 3.0 0.002 0.002 192.403 192.421 scf_env_do_scf 11 5.9 0.001 0.002 190.907 190.908 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.590 166.590 rebuild_ks_matrix 117 8.5 0.001 0.001 126.250 126.250 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.021 126.249 126.249 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.356 112.356 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 70.587 70.643 qs_vxc_create 117 10.5 0.004 0.004 67.047 67.050 xc_vxc_pw_create 117 11.5 1.478 1.483 67.043 67.046 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.872 66.986 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.801 61.811 calculate_rho_elec 117 8.9 1.247 1.249 61.801 61.810 sum_up_and_integrate 117 10.5 0.003 0.003 44.567 44.675 integrate_v_rspace 117 11.5 0.218 0.219 44.378 44.486 grid_collocate_task_list 117 9.9 41.855 41.981 41.855 41.981 xc_pw_derive 702 13.5 0.010 0.010 39.360 39.434 xc_rho_set_and_dset_create 117 12.5 0.948 0.955 39.012 39.078 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.722 10.751 37.776 37.811 grid_integrate_task_list 117 12.5 33.038 33.157 33.038 33.157 pw_gpu_r3dc1d_3d_ps 947 14.5 9.664 9.756 32.751 32.843 xc_pw_divergence 117 12.5 0.006 0.006 26.155 26.213 init_scf_loop 14 6.8 0.001 0.001 24.250 24.250 mp_alltoall_z22v 2000 16.9 18.959 19.119 18.959 19.119 density_rs2pw 117 9.9 0.009 0.009 18.675 18.806 dbcsr_multiply_generic 2035 12.5 0.146 0.147 18.379 18.489 xc_functional_eval 117 13.5 0.002 0.002 17.596 17.642 pbe_lda_eval 117 14.5 17.595 17.640 17.595 17.640 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.020 17.207 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.670 14.672 qs_scf_new_mos 106 7.8 0.001 0.001 13.583 13.591 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.582 13.590 x_to_yz 1053 16.2 2.617 2.619 12.634 12.719 ot_scf_mini 106 9.8 0.003 0.003 12.158 12.159 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.456 11.456 potential_pw2rs 117 12.5 0.060 0.061 11.121 11.130 yz_to_x 947 15.5 1.871 1.877 10.813 10.880 multiply_cannon 2035 13.5 0.303 0.308 9.219 9.229 init_scf_run 11 5.9 0.000 0.000 9.033 9.033 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.032 9.033 build_core_ppl_forces 11 5.9 8.750 8.955 8.750 8.955 prepare_preconditioner 14 7.8 0.000 0.000 8.504 8.505 make_preconditioner 14 8.8 0.000 0.000 8.504 8.505 pw_gpu_sf 1053 16.2 8.444 8.449 8.444 8.449 multiply_cannon_loop 2035 14.5 0.240 0.241 8.198 8.204 pw_gpu_fg 947 15.5 7.555 7.639 7.555 7.639 make_m2s 4070 13.5 0.045 0.045 7.606 7.610 make_images 4070 14.5 1.018 1.025 7.423 7.426 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.347 7.384 ot_mini 106 10.8 0.001 0.001 7.373 7.374 wfi_extrapolate 11 7.9 0.002 0.002 7.070 7.070 pw_gpu_ffc 1053 16.2 5.957 5.972 5.957 5.972 build_kinetic_matrix_low 22 6.9 5.237 5.277 5.325 5.366 build_overlap_matrix_low 22 6.9 5.144 5.147 5.219 5.222 pw_poisson_solve 117 10.5 0.003 0.003 4.850 4.864 pw_gpu_cff 947 15.5 4.654 4.673 4.654 4.673 qs_ot_get_derivative 106 11.8 0.002 0.002 4.547 4.547 transfer_rs2pw 479 10.8 0.009 0.010 4.324 4.498 multiply_cannon_multrec 4070 15.5 1.728 1.751 4.218 4.256 make_full_single_inverse 14 9.8 0.002 0.002 4.234 4.235 pw_derive 1053 13.8 4.212 4.215 4.212 4.215 make_images_data 4070 15.5 0.054 0.054 3.995 4.009 hybrid_alltoall_any 4213 16.4 2.788 2.789 3.980 3.992 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.758 3.776 transfer_rs2pw_200 128 11.7 2.600 2.636 3.588 3.767 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.497 3.647 mp_waitall_1 57459 16.9 3.420 3.460 3.420 3.460 build_core_ppl 11 7.9 3.389 3.439 3.389 3.439 transfer_pw2rs 479 13.4 0.006 0.006 3.116 3.118 pw_copy 1755 13.0 2.802 2.811 2.802 2.811 ot_diis_step 106 11.8 0.005 0.005 2.804 2.804 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.703 2.777 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.645 2.646 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.610 2.611 transfer_pw2rs_200 128 14.1 1.624 1.630 2.497 2.499 qs_create_task_list 11 7.9 0.000 0.000 2.450 2.471 generate_qs_task_list 11 8.9 1.369 1.374 2.450 2.471 gev_build_subspace 23 11.5 0.010 0.010 2.435 2.435 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.410 2.412 apply_single 120 13.8 0.001 0.001 2.410 2.411 dbcsr_complete_redistribute 323 11.8 0.905 0.930 2.195 2.365 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.263 2.280 2.269 2.285 pw_poisson_set 118 11.5 0.005 0.005 2.208 2.222 dbcsr_mm_accdrv_process 9388 16.2 0.456 0.600 2.216 2.220 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.130 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.015 2.016 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.969 1.971 multiply_cannon_sync_h2d 4070 15.5 1.904 1.912 1.904 1.912 pw_integral_ab_c1d_c1d_gs 117 11.5 1.829 1.829 1.854 1.859 qs_ot_get_p 120 10.5 0.001 0.001 1.692 1.693 pw_axpy 1170 12.0 1.631 1.649 1.631 1.649 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.470 1.502 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.346 1.495 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.480 1.484 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.467 1.471 jit_kernel_multiply 13 15.1 1.242 1.380 1.242 1.380 dbcsr_merge_single_wm 4070 16.5 0.134 0.136 1.366 1.369 cp_fm_cholesky_invert 14 10.8 1.354 1.354 1.354 1.354 mp_sendrecv_dv 479 12.8 1.211 1.350 1.211 1.350 calculate_rho_core 11 7.9 0.166 0.167 1.257 1.295 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.269 1.290 dbcsr_dot 1125 12.2 1.171 1.174 1.238 1.241 calculate_first_density_matrix 1 7.0 0.000 0.000 1.150 1.150 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.961 0.989 dbcsr_sort_data 4070 17.5 0.957 0.961 0.957 0.961 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.944 0.944 dbcsr_finalize 4628 13.9 0.060 0.061 0.909 0.930 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.773 0.921 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.827 0.828 dbcsr_merge_all 4098 15.1 0.178 0.178 0.800 0.820 dbcsr_copy 7812 13.3 0.204 0.205 0.809 0.817 build_core_ppnl_forces 11 5.9 0.791 0.811 0.791 0.811 mp_alltoall_d11v 1899 13.8 0.792 0.807 0.792 0.807 qs_ot_p2m_diag 19 11.0 0.036 0.037 0.789 0.790 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.775 0.777 calculate_ptrace_kp 234 9.5 0.001 0.001 0.774 0.776 grid_create_task_list 11 9.9 0.752 0.759 0.752 0.759 cp_fm_cholesky_decompose 28 10.5 0.701 0.730 0.701 0.730 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.699 0.707 make_images_pack 4070 15.5 0.654 0.657 0.668 0.671 cp_fm_uplo_to_full 47 13.4 0.513 0.668 0.513 0.668 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.664 0.664 qs_init_subsys 1 2.0 0.001 0.001 0.645 0.645 qs_env_setup 1 3.0 0.000 0.000 0.637 0.638 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.637 0.637 pw_env_rebuild 1 5.0 0.000 0.000 0.636 0.637 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.629 0.630 cp_fm_diag_elpa_base 19 14.0 0.619 0.622 0.629 0.629 pw_grid_setup 4 6.0 0.000 0.000 0.611 0.612 mp_sum_d 3821 11.6 0.404 0.603 0.404 0.603 pw_grid_setup_internal 4 7.0 0.007 0.007 0.600 0.601 make_basis_sm 14 9.3 0.001 0.001 0.581 0.582 transfer_rs2pw_70 117 11.9 0.396 0.397 0.569 0.573 pw_zero 585 13.0 0.557 0.564 0.557 0.564 dbcsr_copy_into_existing 22 7.9 0.548 0.554 0.549 0.554 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.542 0.542 dbcsr_mm_accdrv_process_sort 9388 17.2 0.517 0.519 0.517 0.519 acc_transpose_blocks 4070 15.5 0.023 0.023 0.516 0.519 pw_grid_sort 4 8.0 0.355 0.357 0.479 0.480 mp_sum_l 6134 13.5 0.374 0.480 0.374 0.480 transfer_pw2rs_70 117 14.5 0.316 0.316 0.480 0.480 dbcsr_sort_indices 10929 16.5 0.437 0.439 0.437 0.439 parallel_gemm_fm_cosma 96 8.9 0.420 0.421 0.420 0.421 compute_matrix_w 11 5.9 0.000 0.000 0.418 0.420 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.417 0.420 calculate_ecore_overlap 22 5.9 0.002 0.002 0.210 0.418 reorthogonalize_vectors 10 9.0 0.000 0.000 0.412 0.412 dbcsr_data_copy_aa2 2343 15.5 0.385 0.395 0.385 0.395 ot_scf_init 14 7.8 0.002 0.002 0.389 0.390 mp_alltoall_i22 633 13.6 0.201 0.346 0.201 0.346 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.215 0.216 0.337 0.340 dbcsr_desymmetrize_deep 143 11.8 0.090 0.091 0.335 0.338 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.328 0.329 dbcsr_add_d 1795 13.1 0.003 0.003 0.323 0.323 dbcsr_add_anytype 1795 14.1 0.173 0.174 0.320 0.320 distribute_tasks 11 9.9 0.314 0.315 0.314 0.315 pw_scale 468 12.0 0.300 0.307 0.300 0.307 setup_rec_index_2d 4070 14.5 0.301 0.302 0.301 0.302 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.275 0.285 integrate_v_core_rspace 11 7.9 0.069 0.069 0.281 0.281 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.270 0.281 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.274 pw_multiply_with 117 11.5 0.263 0.265 0.263 0.265 dbcsr_mm_sched_finalize 2035 18.5 0.243 0.254 0.248 0.259 dbcsr_make_untransposed_blocks 2481 13.4 0.241 0.245 0.253 0.257 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.571, 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=122.402, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.855, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.038, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.959, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.595, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.722, 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 0.207 0.208 1049.928 1049.928 qs_mol_dyn_low 1 2.0 0.004 0.004 1047.607 1047.610 qs_forces 11 3.9 0.002 0.002 1047.558 1047.558 qs_energies 11 4.9 0.001 0.001 942.209 942.211 scf_env_do_scf 11 5.9 0.001 0.002 902.669 902.669 velocity_verlet 10 3.0 0.002 0.002 837.441 837.459 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 810.166 810.166 rebuild_ks_matrix 117 8.5 0.001 0.001 762.960 762.965 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 762.959 762.964 qs_ks_update_qs_env 119 7.8 0.001 0.001 672.423 672.429 qs_vxc_create 117 10.5 0.004 0.005 518.376 518.399 xc_vxc_pw_create 117 11.5 4.781 4.799 518.372 518.395 fft_wrap_pw1pw2 3053 12.6 0.075 0.076 440.910 442.399 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 422.897 424.399 xc_rho_set_and_dset_create 117 12.5 6.166 6.176 387.389 389.011 xc_functional_eval 234 13.5 0.004 0.004 282.398 284.008 libxc_lda_eval 234 14.5 282.387 283.997 282.394 284.004 qs_rho_update_rho_low 117 7.9 0.002 0.002 229.694 229.699 calculate_rho_elec 234 8.9 6.949 6.953 229.693 229.698 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.942 125.274 219.838 221.293 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.267 123.621 220.976 221.013 xc_pw_derive 702 13.5 0.012 0.012 189.898 191.284 sum_up_and_integrate 117 10.5 0.005 0.005 189.465 189.768 integrate_v_rspace 234 11.5 0.439 0.442 188.569 188.875 density_rs2pw 234 9.9 0.021 0.021 168.111 168.493 xc_pw_divergence 117 12.5 0.007 0.007 124.854 126.317 potential_pw2rs 234 12.5 0.297 0.304 99.468 99.549 init_scf_loop 13 6.8 0.001 0.001 92.435 92.436 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 91.324 91.324 grid_integrate_task_list 234 12.5 88.660 89.049 88.660 89.049 mp_alltoall_z22v 3053 16.6 74.928 76.960 74.928 76.960 grid_collocate_task_list 234 9.9 54.486 54.851 54.486 54.851 yz_to_x 1532 15.1 7.862 7.912 46.841 48.553 x_to_yz 1521 16.1 9.676 9.730 45.626 46.049 transfer_rs2pw 947 10.9 0.021 0.021 36.620 37.023 transfer_rs2pw_400 245 11.8 26.146 26.626 32.078 32.427 pw_gpu_sf 1521 16.1 31.911 31.946 31.911 31.946 pw_gpu_fg 1532 15.1 30.444 30.502 30.444 30.502 transfer_pw2rs 947 13.5 0.017 0.017 30.307 30.313 transfer_pw2rs_400 245 14.3 21.408 21.816 26.949 26.986 init_scf_run 11 5.9 0.000 0.000 25.308 25.308 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.307 25.307 wfi_extrapolate 11 7.9 0.002 0.002 21.539 21.539 pw_gpu_ffc 1521 16.1 20.143 20.145 20.143 20.145 dbcsr_multiply_generic 2100 12.6 0.148 0.151 18.954 19.277 pw_poisson_solve 117 10.5 0.004 0.004 18.134 18.148 pw_gpu_cff 1532 15.1 17.452 17.467 17.452 17.467 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.186 14.313 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.876 14.019 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.736 13.736 qs_scf_new_mos 106 7.8 0.001 0.001 13.686 13.693 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.685 13.692 pw_derive 1053 13.8 12.641 12.671 12.641 12.671 ot_scf_mini 106 9.8 0.003 0.003 12.257 12.262 pw_copy 2223 13.1 9.608 9.624 9.608 9.624 multiply_cannon 2100 13.6 0.313 0.321 9.395 9.398 mp_waitall_1 59747 17.0 9.058 9.383 9.058 9.383 pw_integral_ab_c1d_c1d_gs 117 11.5 8.256 8.506 8.623 8.632 prepare_preconditioner 13 7.8 0.000 0.000 8.368 8.373 make_preconditioner 13 8.8 0.000 0.000 8.368 8.373 multiply_cannon_loop 2100 14.6 0.247 0.247 8.335 8.361 mp_sendrecv_dv 947 12.9 7.159 8.028 7.159 8.028 make_m2s 4200 13.6 0.045 0.045 7.614 7.625 ot_mini 106 10.8 0.001 0.001 7.447 7.451 make_images 4200 14.6 1.038 1.041 7.429 7.442 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.239 7.268 pw_poisson_set 118 11.5 0.007 0.007 7.060 7.074 build_core_ppl_forces 11 5.9 6.565 6.714 6.565 6.714 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.136 6.171 pw_axpy 1638 11.7 6.083 6.093 6.083 6.093 calculate_rho_core 11 7.9 0.452 0.452 5.114 5.149 build_kinetic_matrix_low 22 6.9 4.580 4.586 4.664 4.671 qs_ot_get_derivative 106 11.8 0.002 0.002 4.628 4.633 build_overlap_matrix_low 22 6.9 4.537 4.549 4.610 4.623 multiply_cannon_multrec 4200 15.6 1.824 1.826 4.463 4.467 hybrid_alltoall_any 4338 16.5 2.765 2.779 4.003 4.018 make_full_single_inverse 13 9.8 0.002 0.002 4.016 4.017 make_images_data 4200 15.6 0.055 0.056 3.980 3.997 transfer_rs2pw_140 234 11.9 2.825 2.840 3.812 3.877 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.593 3.734 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.853 2.970 ot_diis_step 106 11.8 0.005 0.005 2.798 2.798 transfer_pw2rs_140 234 14.5 1.727 1.732 2.710 2.739 build_core_ppl 11 7.9 2.628 2.674 2.628 2.674 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.511 2.511 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.479 2.479 dbcsr_complete_redistribute 312 11.8 0.997 1.009 2.295 2.453 dbcsr_mm_accdrv_process 9484 16.3 0.703 0.793 2.374 2.378 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.375 2.378 apply_single 119 13.8 0.001 0.001 2.375 2.378 gev_build_subspace 22 11.5 0.009 0.009 2.314 2.314 pw_zero 702 12.6 2.267 2.271 2.267 2.271 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.157 2.178 2.162 2.183 calculate_dm_sparse 117 9.7 0.001 0.001 2.148 2.150 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.136 2.140 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.084 2.086 qs_init_subsys 1 2.0 0.001 0.001 2.032 2.032 qs_env_setup 1 3.0 0.000 0.000 2.025 2.026 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.024 2.025 pw_env_rebuild 1 5.0 0.000 0.000 2.024 2.025 pw_grid_setup 4 6.0 0.000 0.000 1.956 1.958 qs_create_task_list 11 7.9 0.000 0.000 1.867 1.931 generate_qs_task_list 11 8.9 0.932 0.938 1.866 1.931 pw_grid_setup_internal 4 7.0 0.021 0.021 1.924 1.925 multiply_cannon_sync_h2d 4200 15.6 1.797 1.836 1.797 1.836 mp_sum_d 3885 11.5 1.154 1.754 1.154 1.754 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.711 1.740 qs_ot_get_p 119 10.6 0.001 0.001 1.710 1.716 pw_grid_sort 4 8.0 1.168 1.172 1.586 1.591 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.582 1.585 dbcsr_special_finalize 6300 15.6 0.036 0.037 1.485 1.486 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.320 1.461 integrate_v_core_rspace 11 7.9 0.158 0.159 1.388 1.392 dbcsr_merge_single_wm 4200 16.6 0.131 0.133 1.369 1.369 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.247 1.317 calculate_first_density_matrix 1 7.0 0.000 0.000 1.315 1.315 cp_fm_cholesky_invert 13 10.8 1.295 1.295 1.295 1.295 dbcsr_dot 1134 12.2 1.189 1.189 1.250 1.253 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.211 1.231 jit_kernel_multiply 12 15.0 1.141 1.223 1.141 1.223 pw_scale 585 11.9 1.130 1.135 1.130 1.135 mp_sum_l 6329 13.5 0.772 1.103 0.772 1.103 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1049.928, 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=355.74400000000014, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=282.387, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.942, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.267, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.66, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.928, 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 0.025 0.025 110.906 110.907 qs_energies 1 2.0 0.000 0.000 110.558 110.559 mp2_main 1 3.0 0.000 0.000 103.828 103.829 mp2_gpw_main 1 4.0 0.000 0.000 102.136 102.138 rpa_ri_compute_en 1 5.0 0.000 0.000 93.856 93.858 rpa_num_int 1 6.0 0.001 0.001 93.847 93.849 dbt_total 2336 9.6 0.022 0.022 74.774 74.775 compute_mat_P_omega 1 7.0 0.002 0.002 70.451 70.463 compute_mat_P_omega_contract 10 8.0 5.378 5.457 70.101 70.114 dbt_contract 787 11.0 0.049 0.049 48.533 48.533 dbt_tas_total 1149 12.2 0.149 0.150 37.608 37.608 dbt_tas_multiply 807 12.1 0.003 0.004 36.908 36.908 dbt_tas_dbm 807 14.1 0.006 0.006 28.226 28.227 dbt_copy 1107 10.7 0.068 0.069 26.443 27.167 dbm_multiply 807 16.1 25.646 27.063 25.646 27.063 compute_mat_P_omega_calc_M_occ 250 9.0 5.398 5.497 24.560 24.560 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.893 18.350 dbt_reshape 594 11.8 7.493 7.840 17.721 18.067 compute_QP_energies 1 7.0 0.000 0.000 16.849 16.849 compute_self_energy_cubic_gw 1 8.0 0.120 0.121 16.849 16.849 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.354 15.354 dbt_tas_reserve_blocks_index 3266 14.3 0.694 0.694 10.967 11.289 dbm_reserve_blocks 3634 15.3 10.590 10.918 10.590 10.918 dbt_reserve_blocks_index 2347 13.0 0.340 0.340 9.372 9.439 dbt_crop 1042 12.0 6.897 7.023 9.215 9.420 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.168 9.257 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.072 9.072 mp_waitall_2 2656 15.9 8.457 8.484 8.457 8.484 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.270 8.270 dbt_tas_mm_2 251 15.0 0.003 0.003 7.741 7.741 dbt_communicate_buffer 594 12.8 0.012 0.013 7.565 7.596 contract_cubic_gw 21 9.0 0.000 0.000 7.528 7.528 mp_sync 8688 11.6 4.320 6.569 4.320 6.569 scf_env_do_scf 1 3.0 0.000 0.000 6.140 6.140 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.140 6.140 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.597 5.607 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.441 5.460 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.575 4.612 dbt_tas_copy 511 11.5 2.505 2.618 4.237 4.594 multiply_cannon 30 9.1 0.005 0.005 4.380 4.414 multiply_cannon_loop 30 10.1 0.004 0.005 4.323 4.359 trace_sigma_gw 21 9.0 0.634 0.667 4.106 4.106 get_2c_integrals 1 6.0 0.000 0.000 3.838 3.839 multiply_cannon_multrec 60 11.1 0.258 0.260 3.732 3.741 dbcsr_mm_accdrv_process 328 12.3 0.385 0.750 3.196 3.216 jit_kernel_multiply 17 11.4 2.803 3.148 2.803 3.148 qs_scf_new_mos 17 5.0 0.000 0.000 3.114 3.139 compute_2c_integrals 1 7.0 0.000 0.000 3.057 3.057 dbt_split_copyback 70 10.6 1.314 1.327 2.965 2.968 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.554 2.559 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.512 2.512 convert_to_new_pgrid 2421 14.1 0.037 0.037 2.470 2.493 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.464 2.482 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.481 2.481 rebuild_ks_matrix 17 6.0 0.000 0.000 2.474 2.474 dbm_copy 1614 15.1 2.433 2.457 2.433 2.457 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.221 2.272 2.401 fill_fm_L_from_L_loc_non_block 1 9.0 2.364 2.382 2.364 2.382 build_3c_integrals 5 6.0 1.509 1.561 2.150 2.279 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=110.906, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=51.82300000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.646, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.59, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.457, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.493, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.897, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.022 211.237 211.237 qs_forces 1 2.0 0.000 0.000 210.780 210.780 rebuild_ks_matrix 7 6.6 0.000 0.000 206.672 206.672 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 206.672 206.672 hfx_ks_matrix 7 8.6 0.000 0.000 202.646 202.647 dbt_total 849 11.0 0.009 0.009 151.770 151.771 hfx_ri_update_ks 7 9.6 0.000 0.000 116.278 116.278 hfx_ri_update_ks_Pmat 7 10.6 22.507 22.746 116.273 116.273 qs_energies 1 3.0 0.000 0.000 111.455 111.455 scf_env_do_scf 1 4.0 0.000 0.000 109.451 109.451 qs_ks_update_qs_env 8 6.0 0.000 0.000 107.391 107.392 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.288 99.288 dbt_contract 207 12.4 0.054 0.055 86.913 86.913 hfx_ri_update_forces 1 7.0 1.062 1.067 86.366 86.366 dbt_tas_total 369 13.4 0.082 0.084 70.716 70.716 dbt_tas_multiply 216 13.5 0.001 0.001 67.792 67.792 dbt_copy 423 11.8 0.046 0.047 60.007 60.474 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 57.240 57.240 dbt_tas_dbm 216 15.5 0.002 0.002 53.316 53.316 init_scf_loop 2 5.0 0.000 0.000 52.209 52.209 dbm_multiply 216 17.5 50.029 50.350 50.029 50.350 hfx_ri_forces_Pmat_3c 1 8.0 3.620 3.634 49.839 49.843 dbt_reshape 175 13.2 20.739 21.052 46.308 46.764 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.261 33.261 precalc_derivatives 1 8.0 1.929 1.941 30.499 30.499 mp_waitall_2 1022 16.5 23.665 23.733 23.665 23.733 dbt_tas_mm_2 91 16.5 0.001 0.001 22.369 22.369 dbt_communicate_buffer 175 14.2 0.005 0.005 19.751 19.770 dbt_crop 372 13.7 14.541 14.567 18.823 18.926 dbt_tas_reserve_blocks_index 1323 15.4 1.841 1.854 18.625 18.769 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.165 18.165 dbm_reserve_blocks 1491 16.3 17.433 17.572 17.433 17.572 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.250 17.250 build_3c_derivatives 3 9.0 3.005 3.163 17.078 17.079 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.748 16.817 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.891 15.891 dbt_reserve_blocks_index 889 14.5 0.675 0.690 15.189 15.328 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.898 15.031 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.626 11.696 dbt_tas_copy 248 12.5 4.431 4.455 8.303 8.307 mp_sync 2901 12.8 6.979 7.539 6.979 7.539 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.472 5.472 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.976 1.984 5.422 5.430 dbt_tas_replicate 168 15.1 2.412 2.423 5.258 5.266 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.732 4.735 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.527 4.562 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=211.237, 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=76.864, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.029, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.665, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.507, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.739, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.433, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 105.315 105.315 qs_energies 1 2.0 0.000 0.000 105.129 105.129 mp2_main 1 3.0 0.000 0.000 98.070 98.070 mp2_gpw_main 1 4.0 0.001 0.001 97.662 97.662 mp2_ri_gpw_compute_in 1 5.0 0.574 0.577 52.766 52.835 mp2_ri_gpw_compute_en 1 5.0 0.100 0.100 44.831 44.898 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 44.406 44.476 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.010 13.020 42.097 42.099 dbcsr_multiply_generic 2666 8.0 0.167 0.169 23.026 23.294 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.095 22.363 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.728 0.731 17.138 17.141 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 16.254 16.577 local_gemm 1040 8.0 16.410 16.416 16.410 16.416 make_m2s 5332 9.0 0.056 0.056 12.904 12.907 make_images 5332 10.0 2.274 2.289 12.719 12.722 multiply_cannon 2666 9.0 0.423 0.424 9.434 9.691 hybrid_alltoall_any 6683 11.6 8.570 8.575 8.846 8.847 make_images_data 5332 11.0 0.071 0.072 8.758 8.764 multiply_cannon_loop 2666 10.0 0.198 0.204 8.255 8.503 fft_wrap_pw1pw2 26668 10.4 0.152 0.155 7.839 8.068 integrate_v_rspace 1338 8.0 1.063 1.074 7.842 7.845 get_2c_integrals 1 6.0 0.004 0.004 7.762 7.784 collocate_function 1328 8.0 5.174 5.274 7.277 7.600 compute_2c_integrals 1 7.0 0.007 0.008 7.173 7.175 compute_2c_integrals_loop_lm 1 8.0 0.015 0.024 6.995 6.999 mp2_eri_2c_integrate_gpw 1 9.0 2.100 2.103 6.980 6.985 scf_env_do_scf 1 3.0 0.000 0.000 6.208 6.209 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.208 6.209 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.960 3.998 5.815 5.826 mp2_ri_gpw_compute_en_comm 221 7.0 1.040 1.042 5.784 5.791 grid_integrate_task_list 1338 9.0 5.437 5.440 5.437 5.440 mp2_ri_gpw_compute_en_ener 1040 7.0 4.982 5.000 4.982 5.000 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.025 4.530 4.761 qs_scf_new_mos 10 5.0 0.000 0.000 4.522 4.527 multiply_cannon_multrec 2676 11.0 1.896 2.168 3.982 4.264 pw_gpu_r3dc1d_3d 13282 12.2 3.891 4.110 3.891 4.110 mp_sendrecv_dm3 442 8.0 3.695 3.698 3.695 3.698 eigensolver 11 5.8 0.002 0.002 3.185 3.187 potential_pw2rs 2666 10.0 0.104 0.106 2.748 2.762 pw_gpu_c1dr3d_3d 13280 12.7 2.713 2.726 2.713 2.726 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.517 2.518 cp_fm_diag_elpa_base 11 7.8 2.425 2.444 2.515 2.516 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.358 2.358 collocate_single_gaussian 1328 10.0 0.098 0.100 2.327 2.334 copy_dbcsr_to_fm 1351 8.0 0.035 0.037 2.299 2.317 replicate_iaK_2intgroup 1 6.0 2.145 2.146 2.285 2.285 fill_local_i_aL 884 7.5 2.232 2.246 2.232 2.246 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.223 2.227 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.315, 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=56.714, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.41, 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=13.01, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.57, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.437, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.174, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.083 205.267 205.267 qs_energies 1 2.0 0.000 0.000 204.151 204.152 scf_env_do_scf 1 3.0 0.000 0.000 190.802 190.802 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 190.802 190.802 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.657 104.664 rebuild_ks_matrix 15 6.0 0.000 0.000 104.446 104.453 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.446 104.453 qs_vxc_create 15 8.0 0.001 0.001 61.729 61.758 qs_scf_new_mos 15 5.0 0.001 0.001 54.794 54.798 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.334 53.338 calculate_dispersion_nonloc 15 9.0 11.055 11.076 53.043 53.073 eigensolver 15 6.0 0.002 0.002 44.837 44.860 sum_up_and_integrate 15 8.0 0.000 0.000 41.169 41.192 integrate_v_rspace 15 9.0 0.049 0.049 41.145 41.167 grid_integrate_task_list 15 10.0 34.120 34.127 34.120 34.127 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.769 28.770 calculate_rho_elec 16 6.0 0.184 0.185 28.769 28.769 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.153 28.165 pw_gpu_c1dr3d_3d_ps 585 12.1 5.642 5.702 28.043 28.084 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.098 27.104 cp_fm_diag_elpa_base 15 8.0 25.281 25.834 27.092 27.092 pw_gpu_r3dc1d_3d_ps 501 11.9 4.747 4.796 25.255 25.291 grid_collocate_task_list 16 7.0 17.408 17.412 17.408 17.412 cp_fm_cholesky_restore 45 7.0 15.795 16.502 15.795 16.502 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.020 13.056 density_rs2pw 16 7.0 0.001 0.002 11.167 11.171 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.002 10.002 vdW_energy 15 10.0 9.678 9.699 9.678 9.699 mp_alltoall_z22v 1086 14.0 9.418 9.618 9.418 9.618 pw_gpu_ffc 585 13.1 9.009 9.065 9.009 9.065 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.679 8.747 xc_vxc_pw_create 15 9.0 0.188 0.188 8.685 8.685 pw_gpu_cff 501 12.9 8.577 8.594 8.577 8.594 pw_gpu_sf 585 13.1 7.141 7.166 7.141 7.166 potential_pw2rs 15 10.0 0.007 0.007 6.976 7.004 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.837 6.896 pw_gpu_fg 501 12.9 6.714 6.731 6.714 6.731 x_to_yz 585 13.1 1.073 1.083 6.215 6.313 dbcsr_complete_redistribute 46 8.3 1.714 1.721 5.885 5.926 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.467 5.469 yz_to_x 501 12.9 0.885 0.892 5.161 5.245 xc_pw_derive 90 11.0 0.001 0.001 5.091 5.110 xc_rho_set_and_dset_create 15 10.0 0.134 0.134 5.047 5.067 cp_fm_uplo_to_full 30 8.0 3.754 4.985 3.754 4.985 build_core_ppnl 1 5.0 4.889 4.944 4.889 4.944 gspace_mixing 14 5.0 0.133 0.134 4.195 4.195 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=205.267, 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=101.608, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.12, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.281, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.408, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.795, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.055, 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 2.175 2.308 162.979 162.979 qs_energies 1 2.0 0.000 0.000 160.594 160.594 ls_scf 1 3.0 0.000 0.000 153.205 153.205 ls_scf_main 1 4.0 0.001 0.001 141.715 141.716 density_matrix_trs4 5 5.0 0.004 0.004 111.885 111.889 dbcsr_multiply_generic 95 6.2 0.162 0.162 96.410 96.469 multiply_cannon 95 7.2 2.180 2.671 68.000 68.121 multiply_cannon_loop 95 8.2 0.172 0.172 56.635 56.719 multiply_cannon_multrec 190 9.2 43.125 43.144 48.411 48.443 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.937 27.945 make_m2s 190 7.2 0.015 0.015 24.122 24.163 make_images 190 8.2 5.468 5.683 23.566 23.608 matrix_ls_to_qs 5 6.0 0.000 0.000 17.730 17.839 dbcsr_complete_redistribute 11 7.5 10.678 10.795 15.091 15.219 matrix_decluster 5 7.0 0.000 0.000 13.754 13.881 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.175 12.293 rebuild_ks_matrix 6 7.2 0.000 0.000 11.801 11.807 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.801 11.807 arnoldi_extremal 6 6.2 0.000 0.000 11.727 11.727 arnoldi_normal_ev 6 7.2 0.005 0.005 11.727 11.727 build_dftb_coulomb 6 9.2 0.826 0.830 11.503 11.508 build_subspace 12 8.2 0.033 0.033 11.489 11.489 dbcsr_matrix_vector_mult 310 9.0 0.077 0.077 10.364 10.560 tb_ewald_overlap 6 10.2 9.943 10.424 9.943 10.424 dbcsr_matrix_vector_mult_local 310 10.0 9.861 10.058 9.865 10.062 make_images_data 190 9.2 0.006 0.006 9.765 9.980 ls_scf_init_scf 1 4.0 0.000 0.000 9.790 9.792 hybrid_alltoall_any 201 10.0 6.542 6.625 9.367 9.572 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.771 7.790 dbcsr_finalize 277 7.6 0.091 0.091 7.652 7.657 calculate_norms 380 9.2 7.554 7.575 7.554 7.575 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.329 7.329 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.056 7.057 dbcsr_merge_all 247 8.6 1.462 1.500 7.042 7.046 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.751 6.778 build_neighbor_lists_sab_tbe 1 5.0 6.560 6.589 6.560 6.589 setup_rec_index_2d 190 8.2 5.076 5.077 5.076 5.077 dbcsr_copy 443 8.0 0.909 0.934 4.897 4.940 dbcsr_special_finalize 285 9.2 0.005 0.005 4.731 4.736 dbcsr_sort_indices 643 10.1 4.487 4.491 4.487 4.491 dbcsr_add_d 130 6.0 0.001 0.001 4.396 4.437 dbcsr_add_anytype 130 7.0 1.884 1.884 4.396 4.436 dbcsr_data_new 3509 9.3 3.920 4.394 3.920 4.394 dbcsr_dot 66 6.3 3.839 3.845 4.124 4.270 dbcsr_mm_accdrv_process 8119 10.0 0.478 0.482 4.165 4.179 dbcsr_copy_into_existing 5 8.0 3.976 3.994 3.976 3.994 dbcsr_mm_accdrv_process_sort 8119 11.0 3.688 3.697 3.688 3.697 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.130 3.626 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.130 3.626 mp_waitall_1 2666 10.6 3.270 3.602 3.270 3.602 tree_to_linear_d 11 10.5 3.588 3.598 3.588 3.598 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.100 3.596 dbcsr_mm_accdrv_init 95 11.2 0.388 0.409 3.099 3.595 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.979, 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=81.81800000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.125, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.678, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.943, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.861, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.554, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 49.976 49.976 lib_test 1 2.0 0.000 0.000 49.965 49.970 dbcsr_run_tests 3 3.0 0.000 0.000 49.964 49.970 test_multiplies_multiproc 3 4.0 0.001 0.001 38.575 38.753 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.686 29.694 multiply_cannon 9 6.0 0.021 0.021 19.483 20.067 multiply_cannon_loop 9 7.0 0.003 0.003 18.030 18.492 multiply_cannon_multrec 18 8.0 9.502 9.947 16.667 17.113 dbcsr_make_random_matrix 9 4.0 7.716 7.726 11.238 11.416 dbcsr_finalize 27 5.7 0.001 0.001 7.719 7.909 dbcsr_merge_all 18 6.5 3.710 3.713 7.595 7.781 dbcsr_mm_accdrv_process 8199 9.0 1.161 1.342 6.908 6.912 dbcsr_redistribute 9 5.0 3.692 3.693 6.188 6.189 make_m2s 18 6.0 0.001 0.001 5.169 5.171 make_images 18 7.0 0.373 0.378 5.134 5.135 dbcsr_mm_accdrv_process_sort 8199 10.0 4.716 4.731 4.716 4.731 make_images_data 18 8.0 0.001 0.001 3.036 3.038 hybrid_alltoall_any 18 9.0 2.519 2.521 2.995 2.997 mp_alltoall_d11v 27 6.0 2.199 2.199 2.199 2.199 dbcsr_data_copy_aa2 18 7.5 1.821 1.988 1.821 1.988 tree_to_linear_d 9 7.0 1.926 1.949 1.926 1.949 dbcsr_data_release 507 7.7 1.487 1.494 1.487 1.494 jit_kernel_multiply 6 10.0 1.031 1.193 1.031 1.193 mp_sum_l 61 4.9 0.598 1.183 0.598 1.183 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.598 1.182 dbcsr_data_new 354 7.4 1.002 1.118 1.002 1.118 dbcsr_checksum 6 5.0 1.019 1.030 1.031 1.031 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.976, 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=20.639999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.502, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.716, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.716, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.71, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.692, 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 0.050 0.050 209.537 209.537 qs_mol_dyn_low 1 2.0 0.004 0.004 208.007 208.041 qs_forces 6 3.8 0.001 0.001 130.452 130.452 qs_energies 6 4.8 0.001 0.001 123.062 123.062 scf_env_do_scf 6 5.8 0.000 0.000 116.369 116.369 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.186 109.187 velocity_verlet 5 3.0 0.003 0.003 100.163 100.213 rebuild_ks_matrix 119 8.1 0.001 0.001 90.298 90.299 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 90.298 90.298 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.194 85.195 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 71.034 71.072 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.113 68.141 qs_vxc_create 119 10.1 0.004 0.004 57.164 57.166 xc_vxc_pw_create 119 11.1 1.561 1.562 57.161 57.162 qmmm_el_coupling 6 3.8 0.000 0.000 40.461 40.473 qmmm_elec_with_gaussian 6 4.8 0.022 0.023 40.455 40.467 xc_pw_derive 714 13.1 0.010 0.010 39.923 39.928 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.514 39.102 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.518 10.519 38.424 38.439 qmmm_forces 6 3.8 0.002 0.002 34.407 34.407 qmmm_elec_gaussian_low_G 6 6.8 33.681 34.251 33.681 34.251 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.402 34.032 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.041 32.663 pw_gpu_r3dc1d_3d_ps 964 14.0 9.496 9.507 32.555 32.578 xc_rho_set_and_dset_create 119 12.1 2.491 2.492 28.659 28.693 qmmm_forces_gaussian_low_G 6 6.8 26.951 27.563 26.951 27.563 xc_pw_divergence 119 12.1 0.006 0.006 26.530 26.562 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.795 24.016 calculate_rho_elec 119 8.3 1.115 1.117 23.794 24.015 mp_alltoall_z22v 2059 16.4 18.263 18.289 18.263 18.289 density_rs2pw 119 9.3 0.008 0.008 17.505 17.698 sum_up_and_integrate 119 10.1 0.002 0.002 16.459 16.478 integrate_v_rspace 119 11.1 0.023 0.023 16.275 16.297 x_to_yz 1095 15.8 2.428 2.430 12.434 12.435 dbcsr_multiply_generic 2598 12.3 0.101 0.102 11.049 11.211 potential_pw2rs 119 12.1 0.035 0.035 10.528 10.530 yz_to_x 964 15.0 1.844 1.849 10.101 10.128 multiply_cannon 2598 13.3 0.225 0.226 9.411 9.688 qs_ks_ddapc 119 10.1 0.003 0.003 9.373 9.389 multiply_cannon_loop 2598 14.3 0.253 0.254 8.920 9.194 pw_gpu_sf 1095 15.8 8.918 8.934 8.918 8.934 pw_gpu_fg 964 15.0 7.745 7.782 7.745 7.782 init_scf_loop 6 6.8 0.000 0.000 7.179 7.179 qs_scf_new_mos 113 7.2 0.001 0.001 6.951 6.953 qs_scf_loop_do_ot 113 8.2 0.001 0.001 6.950 6.952 ot_scf_mini 113 9.2 0.002 0.002 6.669 6.672 multiply_cannon_multrec 5196 15.3 3.144 3.149 6.575 6.591 pw_gpu_ffc 1095 15.8 6.535 6.535 6.535 6.535 grid_integrate_task_list 119 12.1 5.724 5.743 5.724 5.743 xc_functional_eval 238 13.1 0.003 0.003 5.351 5.370 pw_gpu_cff 964 15.0 5.145 5.165 5.145 5.165 grid_collocate_task_list 119 9.3 5.145 5.160 5.145 5.160 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.134 5.134 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.090 5.100 qmmm_forces_with_gaussian_LG 6 7.8 5.090 5.100 5.090 5.100 pw_poisson_solve 125 9.9 0.003 0.004 4.878 4.890 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.832 4.851 qmmm_elec_with_gaussian_LG 6 7.8 4.832 4.851 4.832 4.851 ot_mini 113 10.2 0.001 0.001 4.656 4.657 init_scf_run 6 5.8 0.000 0.000 4.502 4.502 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.502 4.502 pw_derive 1089 13.4 4.209 4.218 4.209 4.218 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=209.537, 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=110.628, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.681, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.951, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.263, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.518, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.496, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 82cdbd38cacb ---> ed4bb735c2f2 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ebcf47bfa58e ---> Removed intermediate container ebcf47bfa58e ---> 08ed0afba041 Step 47/47 : ENTRYPOINT [] ---> Running in dfabfffd8a27 ---> Removed intermediate container dfabfffd8a27 ---> 2543d186cea0 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 2543d186cea0 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-08-02 08:42:28+00:00