StartDate: 2026-10-11 00:07:10+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 9ed1a31519aebfa076fc0ac97ad3782137a4f934 CommitTime: 2026-10-10 22:04:15 +0800 CommitAuthor: SY Wang CommitSubject: Docs: Do not run `fix_github_links.py` for `make help` (#6234) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9ed1a31519aebfa076fc0ac97ad3782137a4f934 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 501.2MB 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 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 . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 0d297e1749a8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c81c7f0e015c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6659df760a22 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9703d115b973 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b05c7eefce00 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7effed603161 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 414e043d6bc5 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 0d2f92aa6b57 ==================== 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 128.00 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 5.00 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 13.00 seconds. ==================== Installing libwignernj ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libwignernj-0.8.0.tar.gz -O libwignernj-0.8.0.tar.gz libwignernj-0.8.0.tar.gz: OK Checksum of libwignernj-0.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libwignernj-0.8.0 Step libwignernj took 2.00 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 0d2f92aa6b57 ---> 8db2a0e98aa8 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 501298bdb82c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 110bdc6544d3 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 43.00 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 437.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 110bdc6544d3 ---> dd0b1f9801e1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 2745da157c31 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 4320615411ab ==================== 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 125.00 seconds. ---> Removed intermediate container 4320615411ab ---> 171c8d66ec6f Step 33/47 : WORKDIR /opt/cp2k ---> Running in 9c94249e6299 ---> Removed intermediate container 9c94249e6299 ---> bdb4a7c1faf0 Step 34/47 : COPY ./src ./src ---> e91e07069323 Step 35/47 : COPY ./data ./data ---> 745e986749d7 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 6e7c6b6a445f Step 37/47 : COPY ./cmake ./cmake ---> 5cdbf1a95673 Step 38/47 : COPY ./CMakeLists.txt . ---> f2ac0b734e66 Step 39/47 : COPY ./CMakePresets.json . ---> 28f5638b7312 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> bd5632062e53 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in faf3b878704d ==================== 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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 - 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 - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - 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 - Skala/FTorch - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.7s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container faf3b878704d ---> f8e3e73a2495 Step 42/47 : COPY ./benchmarks ./benchmarks ---> f04c0e431c97 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> f5a16e584c52 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 1891acdc89c4 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f83dfeed9ecd ============== 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 libwignernj ========== 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 0.030 0.031 106.402 106.402 qs_mol_dyn_low 1 2.0 0.005 0.005 105.968 105.971 qs_forces 11 3.9 0.002 0.002 105.916 105.916 qs_energies 11 4.9 0.001 0.002 94.096 94.097 scf_env_do_scf 11 5.9 0.001 0.001 78.385 78.385 velocity_verlet 10 3.0 0.001 0.002 66.430 66.448 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.373 64.373 rebuild_ks_matrix 119 8.3 0.001 0.001 27.602 27.603 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.026 27.601 27.602 dbcsr_multiply_generic 2319 12.5 0.155 0.155 26.047 26.124 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.628 25.629 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.263 22.277 calculate_rho_elec 119 8.7 0.895 0.897 22.262 22.276 qs_scf_new_mos 108 7.5 0.001 0.001 21.533 21.539 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.532 21.538 ot_scf_mini 108 9.5 0.003 0.003 19.565 19.566 fft_wrap_pw1pw2 1201 11.6 0.022 0.022 16.907 16.930 sum_up_and_integrate 119 10.3 0.005 0.005 14.564 14.629 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.511 14.548 integrate_v_rspace 119 11.3 0.354 0.356 14.467 14.533 init_scf_loop 11 6.9 0.001 0.001 13.950 13.950 multiply_cannon 2319 13.5 0.348 0.354 13.027 13.045 multiply_cannon_loop 2319 14.5 0.284 0.284 11.876 11.893 ot_mini 108 10.5 0.001 0.001 11.359 11.359 make_m2s 4638 13.5 0.046 0.047 11.291 11.295 density_rs2pw 119 9.7 0.008 0.008 11.022 11.147 make_images 4638 14.5 1.178 1.183 11.106 11.109 prepare_preconditioner 11 7.9 0.000 0.000 10.582 10.588 make_preconditioner 11 8.9 0.000 0.000 10.582 10.587 grid_collocate_task_list 119 9.7 10.312 10.409 10.312 10.409 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.472 9.748 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.569 8.681 pw_gpu_r3dc1d_3d_ps 606 13.1 2.363 2.372 8.650 8.653 pw_gpu_c1dr3d_3d_ps 595 14.2 2.242 2.261 8.228 8.248 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.156 8.156 grid_integrate_task_list 119 12.3 7.576 7.643 7.576 7.643 qs_ot_get_derivative 108 11.5 0.002 0.002 6.978 6.980 init_scf_run 11 5.9 0.000 0.000 6.911 6.911 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.910 6.910 make_images_data 4638 15.5 0.060 0.060 6.600 6.616 potential_pw2rs 119 12.3 0.036 0.037 6.537 6.538 hybrid_alltoall_any 4638 16.5 4.902 4.910 6.363 6.378 multiply_cannon_multrec 4638 15.5 2.040 2.067 6.363 6.371 copy_dbcsr_to_fm 153 11.3 0.145 0.145 5.559 5.560 transfer_dbcsr_to_fm 11 10.9 0.036 0.038 5.155 5.158 dbcsr_to_fm_plan_create 11 12.9 4.237 4.391 4.832 4.834 mp_alltoall_z22v 1201 15.6 4.391 4.438 4.391 4.438 ot_diis_step 108 11.5 0.006 0.006 4.356 4.356 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.303 4.350 build_core_ppl_forces 11 5.9 4.037 4.122 4.037 4.122 wfi_extrapolate 11 7.9 0.001 0.001 3.997 3.997 dbcsr_mm_accdrv_process 9638 16.2 0.622 0.623 3.919 3.930 mp_waitall_1 65419 16.9 3.775 3.793 3.775 3.793 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.768 3.768 apply_single 119 13.6 0.001 0.001 3.767 3.767 qs_ot_get_p 119 10.4 0.001 0.001 3.605 3.606 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.451 3.460 calculate_dm_sparse 119 9.5 0.001 0.001 3.400 3.410 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.129 3.130 multiply_cannon_sync_h2d 4638 15.5 3.021 3.070 3.021 3.070 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.854 2.855 transfer_rs2pw 487 10.6 0.008 0.008 2.675 2.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.738 2.740 yz_to_x 606 14.1 0.464 0.466 2.686 2.711 pw_poisson_solve 119 10.3 0.003 0.003 2.706 2.707 build_kinetic_matrix_low 22 6.9 2.577 2.594 2.678 2.694 jit_kernel_multiply 12 16.0 2.679 2.691 2.679 2.691 x_to_yz 595 15.2 0.502 0.505 2.672 2.688 qs_create_task_list 11 7.9 0.000 0.000 2.583 2.632 generate_qs_task_list 11 8.9 1.192 1.197 2.583 2.632 calculate_first_density_matrix 1 7.0 0.000 0.000 2.439 2.439 cp_fm_cholesky_invert 11 10.9 2.434 2.434 2.434 2.434 transfer_rs2pw_140 130 11.5 1.576 1.597 2.219 2.389 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.329 2.330 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.280 2.280 pw_gpu_fg 606 14.1 2.184 2.197 2.184 2.197 dbcsr_complete_redistribute 318 12.2 0.764 0.779 1.887 2.166 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.402, 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=74.98400000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.312, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.576, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.902, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.391, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.237, 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 0.030 0.032 97.965 97.965 qs_mol_dyn_low 1 2.0 0.005 0.005 97.518 97.521 qs_forces 11 3.9 0.002 0.002 97.470 97.470 qs_energies 11 4.9 0.001 0.001 85.572 85.573 scf_env_do_scf 11 5.9 0.001 0.001 69.339 69.339 velocity_verlet 10 3.0 0.002 0.002 63.247 63.264 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 55.255 55.255 rebuild_ks_matrix 107 8.3 0.001 0.001 25.171 25.171 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.023 25.170 25.170 dbcsr_multiply_generic 1999 12.5 0.131 0.132 24.093 24.113 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.991 22.992 qs_scf_new_mos 96 7.5 0.001 0.001 19.416 19.421 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.416 19.420 ot_scf_mini 96 9.5 0.003 0.003 17.682 17.682 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.649 17.662 calculate_rho_elec 107 8.7 0.792 0.796 17.649 17.661 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.156 15.196 init_scf_loop 11 6.9 0.001 0.001 14.021 14.022 sum_up_and_integrate 107 10.3 0.004 0.004 13.424 13.439 integrate_v_rspace 107 11.3 0.320 0.320 13.336 13.352 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.016 13.046 multiply_cannon 1999 13.5 0.302 0.303 12.009 12.201 multiply_cannon_loop 1999 14.5 0.236 0.238 10.876 10.878 make_m2s 3998 13.5 0.040 0.040 10.567 10.766 prepare_preconditioner 11 7.9 0.000 0.000 10.636 10.645 make_preconditioner 11 8.9 0.000 0.000 10.636 10.645 make_images 3998 14.5 1.139 1.227 10.405 10.604 ot_mini 96 10.5 0.001 0.001 10.274 10.275 density_rs2pw 107 9.7 0.007 0.007 9.866 9.986 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.455 9.725 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.993 8.993 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.542 8.731 pw_gpu_r3dc1d_3d_ps 546 13.1 2.159 2.218 7.803 7.805 pw_gpu_c1dr3d_3d_ps 535 14.2 2.009 2.035 7.328 7.370 grid_integrate_task_list 107 12.3 7.217 7.234 7.217 7.234 grid_collocate_task_list 107 9.7 6.968 7.068 6.968 7.068 init_scf_run 11 5.9 0.000 0.000 6.596 6.596 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.595 6.595 make_images_data 3998 15.5 0.050 0.051 6.217 6.226 qs_ot_get_derivative 96 11.5 0.002 0.002 6.222 6.223 multiply_cannon_multrec 3998 15.5 1.854 1.874 5.950 6.041 hybrid_alltoall_any 3998 16.5 4.504 4.679 6.015 6.024 potential_pw2rs 107 12.3 0.032 0.033 5.798 5.799 copy_dbcsr_to_fm 147 11.2 0.154 0.169 5.593 5.610 transfer_dbcsr_to_fm 11 10.9 0.042 0.058 5.206 5.237 dbcsr_to_fm_plan_create 11 12.9 4.261 4.382 4.837 4.854 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.347 4.519 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.208 4.255 build_core_ppl_forces 11 5.9 4.016 4.135 4.016 4.135 ot_diis_step 96 11.5 0.005 0.005 4.031 4.031 mp_alltoall_z22v 1081 15.6 3.863 3.938 3.863 3.938 dbcsr_mm_accdrv_process 8494 16.1 0.574 0.854 3.749 3.821 wfi_extrapolate 11 7.9 0.001 0.001 3.743 3.743 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.661 3.663 apply_single 107 13.6 0.001 0.001 3.661 3.662 mp_waitall_1 56411 16.9 3.533 3.640 3.533 3.640 qs_create_task_list 11 7.9 0.000 0.000 3.482 3.604 generate_qs_task_list 11 8.9 1.474 1.487 3.482 3.604 calculate_dm_sparse 107 9.5 0.001 0.001 3.192 3.199 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.159 3.159 qs_ot_get_p 107 10.4 0.001 0.001 3.117 3.118 jit_kernel_multiply 13 15.9 2.634 2.841 2.634 2.841 multiply_cannon_sync_h2d 3998 15.5 2.764 2.781 2.764 2.781 build_kinetic_matrix_low 22 6.9 2.584 2.621 2.683 2.719 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.650 2.651 transfer_rs2pw 439 10.6 0.007 0.007 2.409 2.571 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.485 2.486 yz_to_x 546 14.1 0.415 0.420 2.407 2.458 calculate_first_density_matrix 1 7.0 0.000 0.000 2.416 2.417 pw_poisson_solve 107 10.3 0.003 0.003 2.408 2.410 x_to_yz 535 15.2 0.448 0.451 2.319 2.333 cp_fm_cholesky_invert 11 10.9 2.317 2.317 2.317 2.317 dbcsr_complete_redistribute 306 12.1 0.733 0.786 1.949 2.217 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.198 2.198 transfer_rs2pw_140 118 11.5 1.414 1.432 2.008 2.178 build_core_ppl 11 7.9 2.029 2.062 2.029 2.062 qs_ot_p2m_diag 44 11.0 0.076 0.076 2.032 2.032 build_overlap_matrix_low 22 6.9 1.925 1.938 2.016 2.029 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.748 2.018 pw_gpu_fg 546 14.1 1.947 1.962 1.947 1.962 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.965, 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=70.999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.217, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.968, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.504, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.261, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.016, 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 0.045 240.362 240.362 qs_mol_dyn_low 1 2.0 0.005 0.005 239.592 239.594 qs_forces 11 3.9 0.002 0.002 239.541 239.541 qs_energies 11 4.9 0.001 0.001 207.516 207.517 velocity_verlet 10 3.0 0.001 0.002 189.035 189.053 scf_env_do_scf 11 5.9 0.001 0.002 186.261 186.261 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 160.900 160.900 rebuild_ks_matrix 117 8.5 0.001 0.001 119.414 119.425 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 119.413 119.424 qs_ks_update_qs_env 120 7.8 0.001 0.001 106.079 106.089 fft_wrap_pw1pw2 2000 12.9 0.044 0.044 69.374 69.462 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.768 65.850 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.412 61.421 calculate_rho_elec 117 8.9 1.239 1.240 61.411 61.420 qs_vxc_create 117 10.5 0.003 0.003 60.740 60.765 xc_vxc_pw_create 117 11.5 1.489 1.489 60.737 60.763 sum_up_and_integrate 117 10.5 0.005 0.005 44.324 44.365 integrate_v_rspace 117 11.5 0.214 0.217 44.134 44.176 grid_collocate_task_list 117 9.9 41.892 41.988 41.892 41.988 xc_pw_derive 702 13.5 0.008 0.009 38.608 38.685 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.493 10.530 37.150 37.177 xc_rho_set_and_dset_create 117 12.5 0.927 0.938 33.151 33.200 grid_integrate_task_list 117 12.5 32.995 33.038 32.995 33.038 pw_gpu_r3dc1d_3d_ps 947 14.5 9.440 9.501 32.169 32.230 xc_pw_divergence 117 12.5 0.005 0.005 25.717 25.785 init_scf_loop 14 6.8 0.001 0.001 25.312 25.312 mp_alltoall_z22v 2000 16.9 18.544 18.559 18.544 18.559 dbcsr_multiply_generic 2077 12.5 0.144 0.145 18.403 18.431 density_rs2pw 117 9.9 0.009 0.009 18.256 18.355 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.671 17.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.095 14.097 qs_scf_new_mos 106 7.8 0.001 0.001 13.674 13.680 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.673 13.679 x_to_yz 1053 16.2 2.485 2.486 12.304 12.310 ot_scf_mini 106 9.8 0.003 0.003 12.263 12.268 xc_functional_eval 117 13.5 0.002 0.002 12.165 12.222 pbe_lda_eval 117 14.5 12.163 12.220 12.163 12.220 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.803 11.803 potential_pw2rs 117 12.5 0.057 0.057 10.924 10.928 yz_to_x 947 15.5 1.820 1.828 10.544 10.571 prepare_preconditioner 14 7.8 0.000 0.000 10.474 10.475 make_preconditioner 14 8.8 0.000 0.000 10.474 10.475 multiply_cannon 2077 13.5 0.313 0.322 9.286 9.330 init_scf_run 11 5.9 0.000 0.000 8.979 8.979 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.978 8.978 build_core_ppl_forces 11 5.9 8.653 8.876 8.653 8.876 pw_gpu_sf 1053 16.2 8.391 8.391 8.391 8.391 multiply_cannon_loop 2077 14.5 0.249 0.250 8.248 8.296 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.669 7.735 make_m2s 4154 13.5 0.043 0.044 7.552 7.554 pw_gpu_fg 947 15.5 7.511 7.552 7.511 7.552 ot_mini 106 10.8 0.001 0.001 7.480 7.487 make_images 4154 14.5 1.027 1.027 7.368 7.372 wfi_extrapolate 11 7.9 0.001 0.001 6.938 6.938 build_kinetic_matrix_low 22 6.9 6.149 6.167 6.240 6.259 pw_gpu_ffc 1053 16.2 5.944 5.949 5.944 5.949 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.599 5.750 build_overlap_matrix_low 22 6.9 5.319 5.319 5.396 5.396 qs_ot_get_derivative 106 11.8 0.002 0.002 4.705 4.711 pw_poisson_solve 117 10.5 0.003 0.003 4.683 4.689 pw_gpu_cff 947 15.5 4.610 4.622 4.610 4.622 transfer_rs2pw 479 10.8 0.009 0.009 4.279 4.449 multiply_cannon_multrec 4154 15.5 1.814 1.825 4.351 4.370 make_full_single_inverse 14 9.8 0.002 0.002 4.260 4.262 pw_derive 1053 13.8 4.043 4.055 4.043 4.055 make_images_data 4154 15.5 0.057 0.057 3.960 3.964 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.775 3.809 transfer_rs2pw_200 128 11.7 2.590 2.626 3.561 3.737 hybrid_alltoall_any 4154 16.5 2.747 2.760 3.731 3.734 copy_dbcsr_to_fm 143 10.8 0.088 0.090 3.507 3.520 build_core_ppl 11 7.9 3.371 3.430 3.371 3.430 mp_waitall_1 58635 17.0 3.400 3.406 3.400 3.406 transfer_dbcsr_to_fm 14 10.8 0.005 0.009 3.145 3.151 transfer_pw2rs 479 13.4 0.005 0.005 3.094 3.096 dbcsr_to_fm_plan_create 14 12.8 2.523 2.610 2.959 2.962 ot_diis_step 106 11.8 0.005 0.005 2.753 2.753 pw_copy 1755 13.0 2.668 2.676 2.668 2.676 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.667 2.668 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.039 2.628 2.629 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.610 2.610 qs_create_task_list 11 7.9 0.000 0.000 2.457 2.490 generate_qs_task_list 11 8.9 1.377 1.379 2.457 2.490 transfer_pw2rs_200 128 14.1 1.601 1.617 2.487 2.488 gev_build_subspace 23 11.5 0.010 0.011 2.459 2.459 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.357 2.364 apply_single 120 13.8 0.001 0.001 2.357 2.364 dbcsr_mm_accdrv_process 9444 16.2 0.619 0.625 2.270 2.279 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.262 2.266 2.268 2.272 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.165 2.169 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.125 pw_poisson_set 118 11.5 0.004 0.004 2.105 2.110 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.898 1.899 multiply_cannon_sync_h2d 4154 15.5 1.814 1.839 1.814 1.839 pw_integral_ab_c1d_c1d_gs 117 11.5 1.811 1.813 1.830 1.832 qs_ot_get_p 120 10.5 0.001 0.001 1.733 1.746 pw_axpy 1170 12.0 1.591 1.597 1.591 1.597 dbcsr_complete_redistribute 309 11.8 0.555 0.570 1.373 1.530 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.474 1.480 dbcsr_special_finalize 6231 15.5 0.034 0.034 1.464 1.466 cp_fm_cholesky_invert 14 10.8 1.365 1.365 1.365 1.365 dbcsr_merge_single_wm 4154 16.5 0.130 0.132 1.352 1.354 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.176 1.330 calculate_rho_core 11 7.9 0.165 0.165 1.264 1.329 mp_sendrecv_dv 479 12.8 1.191 1.328 1.191 1.328 multiply_cannon_metrocomm1 4154 15.5 0.012 0.012 1.234 1.274 dbcsr_dot 1125 12.2 1.152 1.155 1.222 1.224 calculate_first_density_matrix 1 7.0 0.000 0.000 1.209 1.209 jit_kernel_multiply 12 15.0 1.138 1.139 1.138 1.139 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.951 0.953 dbcsr_sort_data 4154 17.5 0.946 0.947 0.946 0.947 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.822 0.824 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.815 0.815 dbcsr_copy 7924 13.4 0.200 0.200 0.803 0.806 build_core_ppnl_forces 11 5.9 0.793 0.800 0.793 0.800 grid_create_task_list 11 9.9 0.766 0.786 0.766 0.786 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.615 0.764 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.758 0.760 calculate_ptrace_kp 234 9.5 0.001 0.001 0.758 0.759 mp_sum_d 3821 11.6 0.462 0.736 0.462 0.736 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.692 0.692 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.691 0.691 qs_init_subsys 1 2.0 0.001 0.001 0.675 0.675 cp_fm_cholesky_decompose 28 10.5 0.663 0.669 0.663 0.669 qs_env_setup 1 3.0 0.000 0.000 0.667 0.668 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.666 0.668 pw_env_rebuild 1 5.0 0.000 0.000 0.666 0.668 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.663 0.663 cp_fm_diag_elpa_base 19 14.0 0.653 0.655 0.662 0.663 make_images_pack 4154 15.5 0.641 0.643 0.655 0.657 pw_grid_setup 4 6.0 0.000 0.000 0.640 0.641 pw_grid_setup_internal 4 7.0 0.007 0.007 0.629 0.630 dbcsr_finalize 4569 14.0 0.059 0.059 0.624 0.628 cp_fm_uplo_to_full 47 13.4 0.456 0.612 0.456 0.612 calculate_ecore_overlap 22 5.9 0.001 0.001 0.285 0.566 transfer_rs2pw_70 117 11.9 0.385 0.387 0.556 0.562 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.556 0.557 dbcsr_copy_into_existing 22 7.9 0.546 0.551 0.547 0.551 acc_transpose_blocks 4154 15.5 0.022 0.022 0.548 0.550 pw_zero 585 13.0 0.533 0.539 0.533 0.539 make_basis_sm 14 9.3 0.001 0.001 0.538 0.538 dbcsr_merge_all 4154 15.2 0.179 0.181 0.531 0.534 dbcsr_mm_accdrv_process_sort 9444 17.2 0.514 0.515 0.514 0.515 pw_grid_sort 4 8.0 0.368 0.369 0.499 0.501 mp_alltoall_d11v 1526 13.9 0.487 0.500 0.487 0.500 transfer_pw2rs_70 117 14.5 0.308 0.309 0.472 0.472 mp_sum_l 6260 13.5 0.397 0.468 0.397 0.468 mp_alltoall_i 14 13.8 0.325 0.428 0.325 0.428 dbcsr_sort_indices 10944 16.6 0.424 0.424 0.424 0.424 parallel_gemm_fm_cosma 96 8.9 0.411 0.412 0.411 0.412 ot_scf_init 14 7.8 0.002 0.002 0.399 0.401 compute_matrix_w 11 5.9 0.000 0.000 0.388 0.390 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.388 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.381 0.381 mp_alltoall_i22 504 14.0 0.203 0.358 0.203 0.358 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.222 0.223 0.346 0.347 dbcsr_add_d 1879 13.1 0.003 0.003 0.324 0.326 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.324 0.324 integrate_v_core_rspace 11 7.9 0.068 0.068 0.320 0.323 dbcsr_add_anytype 1879 14.1 0.173 0.175 0.321 0.322 pw_scale 468 12.0 0.302 0.304 0.302 0.304 setup_rec_index_2d 4154 14.5 0.302 0.304 0.302 0.304 distribute_tasks 11 9.9 0.299 0.301 0.299 0.301 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.262 0.268 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.266 0.266 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.022 0.261 0.261 acc_transpose_blocks_kernels 4154 16.5 0.052 0.052 0.258 0.259 pw_multiply_with 117 11.5 0.251 0.251 0.251 0.251 dbcsr_make_untransposed_blocks 2537 13.5 0.233 0.234 0.245 0.245 acc_transpose_blocks_sync 12462 16.5 0.243 0.243 0.243 0.243 dbcsr_mm_sched_finalize 2077 18.5 0.235 0.236 0.240 0.241 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=240.362, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=124.27499999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.892, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=32.995, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.544, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.163, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.493, 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 0.239 0.241 908.722 908.722 qs_mol_dyn_low 1 2.0 0.004 0.004 906.410 906.413 qs_forces 11 3.9 0.002 0.002 906.362 906.362 qs_energies 11 4.9 0.001 0.001 814.324 814.325 scf_env_do_scf 11 5.9 0.001 0.002 775.505 775.505 velocity_verlet 10 3.0 0.001 0.002 721.719 721.736 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 695.934 695.934 rebuild_ks_matrix 117 8.5 0.001 0.001 622.260 622.262 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 622.259 622.261 qs_ks_update_qs_env 119 7.8 0.001 0.001 545.384 545.388 fft_wrap_pw1pw2 3053 12.6 0.068 0.068 437.274 437.435 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 419.439 419.579 qs_vxc_create 117 10.5 0.003 0.003 381.159 381.160 xc_vxc_pw_create 117 11.5 4.779 4.782 381.156 381.157 xc_rho_set_and_dset_create 117 12.5 6.041 6.053 250.473 250.692 qs_rho_update_rho_low 117 7.9 0.001 0.001 227.410 227.414 calculate_rho_elec 234 8.9 6.883 6.891 227.409 227.412 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.909 123.024 218.886 218.900 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.502 124.581 218.301 218.449 xc_pw_derive 702 13.5 0.011 0.011 188.128 188.285 sum_up_and_integrate 117 10.5 0.007 0.007 187.070 187.373 integrate_v_rspace 234 11.5 0.427 0.428 186.187 186.492 density_rs2pw 234 9.9 0.021 0.021 165.946 166.316 xc_functional_eval 234 13.5 0.004 0.004 147.130 147.336 libxc_spin_unpolarized_eval 234 14.5 146.679 146.885 147.127 147.332 xc_pw_divergence 117 12.5 0.006 0.006 124.536 124.698 potential_pw2rs 234 12.5 0.282 0.285 98.137 98.157 grid_integrate_task_list 234 12.5 87.622 87.946 87.622 87.946 init_scf_loop 13 6.8 0.001 0.001 79.519 79.519 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 77.660 77.661 mp_alltoall_z22v 3053 16.6 72.271 72.786 72.271 72.786 grid_collocate_task_list 234 9.9 54.446 54.827 54.446 54.827 yz_to_x 1532 15.1 7.857 7.858 44.728 44.996 x_to_yz 1521 16.1 9.139 9.143 44.539 44.780 transfer_rs2pw 947 10.9 0.019 0.020 35.718 36.149 transfer_rs2pw_400 245 11.8 25.764 25.835 31.250 31.659 pw_gpu_fg 1532 15.1 31.371 31.387 31.371 31.387 pw_gpu_sf 1521 16.1 31.237 31.333 31.237 31.333 transfer_pw2rs 947 13.5 0.015 0.015 29.451 29.454 transfer_pw2rs_400 245 14.3 21.063 21.261 26.193 26.204 init_scf_run 11 5.9 0.000 0.000 24.656 24.656 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.655 24.655 wfi_extrapolate 11 7.9 0.002 0.002 21.084 21.084 pw_gpu_ffc 1521 16.1 20.175 20.190 20.175 20.190 dbcsr_multiply_generic 2139 12.6 0.148 0.149 18.805 19.117 pw_gpu_cff 1532 15.1 17.550 17.574 17.550 17.574 pw_poisson_solve 117 10.5 0.003 0.004 17.515 17.522 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.232 14.350 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.033 14.078 qs_scf_new_mos 106 7.8 0.001 0.001 13.866 13.870 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.865 13.869 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.667 13.667 ot_scf_mini 106 9.8 0.003 0.003 12.453 12.454 pw_derive 1053 13.8 12.319 12.322 12.319 12.322 prepare_preconditioner 13 7.8 0.000 0.000 9.990 9.995 make_preconditioner 13 8.8 0.000 0.000 9.990 9.995 multiply_cannon 2139 13.6 0.318 0.320 9.354 9.361 pw_copy 2223 13.1 9.150 9.160 9.150 9.160 mp_waitall_1 60839 17.0 8.592 8.815 8.592 8.815 pw_integral_ab_c1d_c1d_gs 117 11.5 8.272 8.336 8.463 8.479 multiply_cannon_loop 2139 14.6 0.256 0.259 8.299 8.311 ot_mini 106 10.8 0.001 0.001 7.583 7.585 make_m2s 4278 13.6 0.044 0.044 7.517 7.534 make_images 4278 14.6 1.031 1.033 7.332 7.349 mp_sendrecv_dv 947 12.9 6.672 7.171 6.672 7.171 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.013 7.027 pw_poisson_set 118 11.5 0.006 0.006 6.702 6.710 build_core_ppl_forces 11 5.9 6.391 6.496 6.391 6.496 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.286 6.338 pw_axpy 1638 11.7 6.082 6.088 6.082 6.088 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.371 5.508 build_kinetic_matrix_low 22 6.9 5.251 5.269 5.333 5.351 calculate_rho_core 11 7.9 0.450 0.451 5.007 5.057 qs_ot_get_derivative 106 11.8 0.002 0.002 4.792 4.794 build_overlap_matrix_low 22 6.9 4.584 4.585 4.656 4.659 multiply_cannon_multrec 4278 15.6 1.845 1.878 4.376 4.388 make_full_single_inverse 13 9.8 0.002 0.002 4.033 4.034 make_images_data 4278 15.6 0.055 0.056 3.919 3.943 transfer_rs2pw_140 234 11.9 2.808 2.814 3.757 3.791 hybrid_alltoall_any 4278 16.6 2.715 2.744 3.689 3.714 copy_dbcsr_to_fm 138 10.8 0.080 0.081 3.495 3.498 transfer_dbcsr_to_fm 13 10.8 0.005 0.005 3.135 3.136 dbcsr_to_fm_plan_create 13 12.8 2.524 2.579 2.955 2.956 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.860 2.895 ot_diis_step 106 11.8 0.005 0.006 2.771 2.771 transfer_pw2rs_140 234 14.5 1.685 1.686 2.625 2.638 build_core_ppl 11 7.9 2.598 2.638 2.598 2.638 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.543 2.543 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.505 2.506 gev_build_subspace 22 11.5 0.010 0.010 2.350 2.350 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.343 2.348 apply_single 119 13.8 0.001 0.001 2.343 2.348 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.295 2.296 dbcsr_mm_accdrv_process 9536 16.3 0.680 0.737 2.261 2.277 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.143 2.170 2.148 2.176 pw_zero 702 12.6 2.164 2.175 2.164 2.175 calculate_dm_sparse 117 9.7 0.001 0.001 2.114 2.118 qs_init_subsys 1 2.0 0.001 0.001 1.989 1.989 qs_env_setup 1 3.0 0.000 0.000 1.981 1.982 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.981 1.982 pw_env_rebuild 1 5.0 0.000 0.000 1.981 1.982 pw_grid_setup 4 6.0 0.000 0.000 1.917 1.918 pw_grid_setup_internal 4 7.0 0.021 0.023 1.885 1.886 multiply_cannon_sync_h2d 4278 15.6 1.829 1.859 1.829 1.859 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.849 1.850 qs_create_task_list 11 7.9 0.000 0.000 1.788 1.824 generate_qs_task_list 11 8.9 0.919 0.928 1.788 1.823 qs_ot_get_p 119 10.6 0.001 0.001 1.800 1.804 pw_grid_sort 4 8.0 1.135 1.143 1.556 1.565 dbcsr_complete_redistribute 299 11.7 0.554 0.566 1.343 1.476 dbcsr_special_finalize 6417 15.6 0.036 0.036 1.457 1.463 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.432 1.432 dbcsr_merge_single_wm 4278 16.6 0.133 0.135 1.341 1.347 integrate_v_core_rspace 11 7.9 0.153 0.154 1.342 1.344 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.143 1.281 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.250 1.263 dbcsr_dot 1134 12.2 1.176 1.182 1.256 1.258 cp_fm_cholesky_invert 13 10.8 1.247 1.247 1.247 1.247 mp_sum_d 3883 11.6 0.976 1.243 0.976 1.243 pw_scale 585 11.9 1.158 1.163 1.158 1.163 calculate_first_density_matrix 1 7.0 0.000 0.000 1.152 1.152 jit_kernel_multiply 12 15.1 1.056 1.125 1.056 1.125 mp_sum_l 6446 13.6 0.762 1.086 0.762 1.086 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.952 0.953 dbcsr_sort_data 4278 17.6 0.936 0.938 0.936 0.938 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=908.722, 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=354.73900000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=146.679, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.502, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.909, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.622, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.271, 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 0.023 0.025 87.995 87.995 qs_energies 1 2.0 0.001 0.002 86.608 86.609 scf_env_do_scf 1 3.0 0.000 0.000 85.612 85.612 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 85.612 85.612 qs_scf_new_mos_kp 10 5.0 0.000 0.000 83.069 83.140 do_general_diag_kp 10 6.0 33.994 34.056 83.068 83.140 cp_cfm_geeig_local 15067 7.0 30.640 30.672 30.640 30.672 kpoint_density_transform 10 7.0 0.014 0.015 16.929 16.953 kpoint_density_transform_regul 10 8.0 0.156 0.161 16.889 16.890 kp_density_fft 10 9.0 1.925 1.934 13.214 13.214 k_grid_to_cell_fft 910 10.0 2.573 2.575 9.352 9.394 fft3d_s 28881 11.0 6.752 6.796 6.779 6.823 mp_alltoall_z11v 910 10.0 1.937 1.988 1.937 1.988 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.880 1.951 copy_fm_to_dbcsr 8860 9.0 0.051 0.052 1.856 1.866 rebuild_ks_matrix 10 6.0 0.000 0.000 1.739 1.811 qs_ks_build_kohn_sham_matrix 10 7.0 0.009 0.009 1.739 1.811 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=87.995, 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=12.099000000000004, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.994, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.64, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.752, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.573, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.937, 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 0.019 0.022 108.188 108.188 qs_energies 1 2.0 0.000 0.000 107.866 107.869 mp2_main 1 3.0 0.000 0.000 101.022 101.025 mp2_gpw_main 1 4.0 0.000 0.000 99.301 99.304 rpa_ri_compute_en 1 5.0 0.000 0.000 91.037 91.041 rpa_num_int 1 6.0 0.001 0.001 91.029 91.032 dbt_total 2336 9.6 0.021 0.021 73.390 73.390 compute_mat_P_omega 1 7.0 0.002 0.002 69.987 69.989 compute_mat_P_omega_contract 10 8.0 5.339 5.346 69.678 69.696 dbt_contract 787 11.0 0.049 0.050 48.076 48.084 dbt_tas_total 1149 12.2 0.141 0.142 37.346 37.346 dbt_tas_multiply 807 12.1 0.003 0.003 36.656 36.658 dbt_tas_dbm 807 14.1 0.006 0.006 28.133 28.133 dbm_multiply 807 16.1 26.437 27.139 26.437 27.139 dbt_copy 1107 10.7 0.067 0.068 25.620 26.068 compute_mat_P_omega_calc_M_occ 250 9.0 5.302 5.317 24.271 24.271 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.891 18.664 dbt_reshape 594 11.8 7.120 7.231 17.129 17.210 compute_QP_energies 1 7.0 0.000 0.000 15.457 15.457 compute_self_energy_cubic_gw 1 8.0 0.122 0.124 15.457 15.457 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.374 15.374 dbt_tas_reserve_blocks_index 3266 14.3 0.667 0.668 10.774 11.111 dbm_reserve_blocks 3634 15.3 10.402 10.739 10.402 10.739 dbt_reserve_blocks_index 2347 13.0 0.319 0.320 9.041 9.259 dbt_crop 1042 12.0 6.800 6.863 9.065 9.170 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.831 9.071 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.967 8.968 mp_waitall_2 2656 15.9 8.308 8.420 8.308 8.420 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.253 8.253 dbt_tas_mm_2 251 15.0 0.003 0.003 7.629 7.629 contract_cubic_gw 21 9.0 0.000 0.000 7.390 7.390 dbt_communicate_buffer 594 12.8 0.012 0.012 7.275 7.325 scf_env_do_scf 1 3.0 0.000 0.000 6.301 6.301 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.301 6.301 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.613 5.617 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.451 5.456 mp_sync 8688 11.6 3.436 4.747 3.436 4.747 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.501 4.547 dbt_tas_copy 511 11.5 2.483 2.536 4.345 4.521 multiply_cannon 30 9.1 0.012 0.016 4.311 4.354 multiply_cannon_loop 30 10.1 0.004 0.004 4.256 4.301 multiply_cannon_multrec 60 11.1 0.252 0.255 3.727 3.748 get_2c_integrals 1 6.0 0.000 0.000 3.689 3.689 qs_scf_new_mos 17 5.0 0.000 0.000 3.439 3.469 trace_sigma_gw 21 9.0 0.485 0.537 3.213 3.213 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.204 3.212 jit_kernel_multiply 17 11.6 3.176 3.185 3.176 3.185 compute_2c_integrals 1 7.0 0.000 0.000 2.903 2.903 dbt_split_copyback 70 10.6 1.171 1.323 2.711 2.880 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.242 0.248 2.367 2.510 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.448 2.455 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.423 2.428 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.399 2.413 dbm_copy 1614 15.1 2.389 2.394 2.389 2.394 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.335 2.338 build_3c_integrals 5 6.0 1.528 1.569 2.188 2.331 fill_fm_L_from_L_loc_non_block 1 9.0 2.304 2.319 2.304 2.319 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.304 2.307 rebuild_ks_matrix 17 6.0 0.000 0.000 2.297 2.300 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=108.188, 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=49.121, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.437, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.402, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.308, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.12, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.8, 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 0.024 0.025 213.667 213.667 qs_forces 1 2.0 0.000 0.000 213.219 213.219 rebuild_ks_matrix 7 6.6 0.000 0.000 208.963 208.964 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 208.963 208.964 hfx_ks_matrix 7 8.6 0.000 0.000 205.042 205.050 dbt_total 849 11.0 0.009 0.009 151.624 151.624 hfx_ri_update_ks 7 9.6 0.000 0.000 117.903 117.903 hfx_ri_update_ks_Pmat 7 10.6 23.440 23.494 117.897 117.897 qs_energies 1 3.0 0.000 0.000 113.430 113.430 scf_env_do_scf 1 4.0 0.000 0.000 111.485 111.485 qs_ks_update_qs_env 8 6.0 0.000 0.000 109.228 109.228 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 99.743 99.743 hfx_ri_update_forces 1 7.0 1.307 1.372 87.137 87.145 dbt_contract 207 12.4 0.055 0.056 84.871 84.873 dbt_tas_total 369 13.4 0.081 0.082 68.547 68.547 dbt_tas_multiply 216 13.5 0.001 0.001 65.647 65.648 dbt_copy 423 11.8 0.047 0.047 61.715 62.094 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.794 55.794 init_scf_loop 2 5.0 0.000 0.000 55.690 55.690 dbt_tas_dbm 216 15.5 0.002 0.002 51.597 51.597 dbm_multiply 216 17.5 48.317 48.528 48.317 48.528 hfx_ri_forces_Pmat_3c 1 8.0 3.535 3.569 47.405 47.406 dbt_reshape 175 13.2 21.167 21.293 46.772 47.158 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.362 33.362 precalc_derivatives 1 8.0 2.066 2.098 32.599 32.602 mp_waitall_2 1022 16.5 23.731 23.876 23.731 23.876 dbt_tas_mm_2 91 16.5 0.001 0.001 22.110 22.110 dbt_communicate_buffer 175 14.2 0.005 0.005 19.789 19.991 dbt_tas_reserve_blocks_index 1323 15.4 1.743 1.748 19.374 19.546 dbt_crop 372 13.7 14.599 14.713 18.788 18.943 dbm_reserve_blocks 1491 16.3 18.263 18.444 18.263 18.444 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.111 18.111 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.201 17.201 build_3c_derivatives 3 9.0 2.861 2.907 16.944 16.955 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.424 16.755 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.867 15.867 dbt_reserve_blocks_index 889 14.5 0.637 0.644 15.470 15.690 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 15.170 15.375 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.668 10.725 dbt_tas_copy 248 12.5 4.825 4.843 9.134 9.168 mp_sync 2901 12.8 7.453 7.572 7.453 7.572 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.956 1.974 5.370 5.389 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.351 5.351 dbt_tas_replicate 168 15.1 2.262 2.289 5.012 5.016 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.619 4.623 dbt_tas_reserve_blocks_templat 266 13.6 0.109 0.111 4.364 4.410 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.313 4.354 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=213.667, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=78.749, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.317, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.731, 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=23.44, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.167, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.263, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 104.802 104.802 qs_energies 1 2.0 0.000 0.000 104.614 104.614 mp2_main 1 3.0 0.000 0.000 95.947 95.947 mp2_gpw_main 1 4.0 0.001 0.001 95.352 95.353 mp2_ri_gpw_compute_in 1 5.0 0.564 0.568 51.334 51.344 mp2_ri_gpw_compute_en 1 5.0 0.094 0.095 43.950 43.961 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 42.904 42.919 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.897 12.957 41.303 41.304 dbcsr_multiply_generic 2666 8.0 0.163 0.163 22.569 22.744 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.664 21.840 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.725 0.731 16.518 16.543 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 15.893 16.032 local_gemm 1040 8.0 15.792 15.824 15.792 15.824 make_m2s 5332 9.0 0.059 0.060 12.704 12.730 make_images 5332 10.0 2.267 2.299 12.513 12.539 multiply_cannon 2666 9.0 0.414 0.417 9.182 9.330 make_images_data 5332 11.0 0.070 0.071 8.586 8.586 hybrid_alltoall_any 5332 12.0 8.384 8.384 8.410 8.411 multiply_cannon_loop 2666 10.0 0.205 0.208 7.972 8.061 fft_wrap_pw1pw2 26668 10.4 0.138 0.139 7.732 7.902 get_2c_integrals 1 6.0 0.004 0.004 7.856 7.864 integrate_v_rspace 1338 8.0 1.045 1.058 7.753 7.813 scf_env_do_scf 1 3.0 0.000 0.000 7.693 7.694 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.693 7.694 collocate_function 1328 8.0 5.100 5.121 7.089 7.282 compute_2c_integrals 1 7.0 0.007 0.008 7.272 7.272 compute_2c_integrals_loop_lm 1 8.0 0.025 0.025 7.089 7.101 mp2_eri_2c_integrate_gpw 1 9.0 2.130 2.141 7.065 7.076 qs_scf_new_mos 10 5.0 0.000 0.000 6.024 6.030 mp2_ri_gpw_compute_en_comm 221 7.0 1.020 1.024 5.738 5.742 grid_integrate_task_list 1338 9.0 5.400 5.442 5.400 5.442 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.588 3.618 5.104 5.126 mp2_ri_gpw_compute_en_ener 1040 7.0 4.996 5.035 4.996 5.035 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.358 4.513 multiply_cannon_multrec 2676 11.0 2.042 2.290 4.124 4.392 pw_gpu_r3dc1d_3d 13282 12.2 3.806 3.993 3.806 3.993 mp_sendrecv_dm3 442 8.0 3.705 3.707 3.705 3.707 copy_dbcsr_to_fm 1351 8.0 0.089 0.089 3.549 3.553 eigensolver 11 5.8 0.002 0.002 3.378 3.381 potential_pw2rs 2666 10.0 0.102 0.102 2.749 2.770 pw_gpu_c1dr3d_3d 13280 12.7 2.712 2.728 2.712 2.728 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.689 2.690 cp_fm_diag_elpa_base 11 7.8 2.600 2.619 2.687 2.688 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.453 2.469 collocate_single_gaussian 1328 10.0 0.097 0.098 2.354 2.372 replicate_iaK_2intgroup 1 6.0 2.117 2.118 2.258 2.259 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.239 2.256 fill_local_i_aL 884 7.5 2.167 2.173 2.167 2.173 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=104.802, 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=57.229000000000006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.792, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=12.897, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.384, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.4, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.1, 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 0.106 0.109 194.191 194.191 qs_energies 1 2.0 0.000 0.000 193.070 193.070 scf_env_do_scf 1 3.0 0.000 0.000 179.345 179.345 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 179.345 179.345 qs_ks_update_qs_env 15 5.0 0.000 0.000 84.678 84.699 rebuild_ks_matrix 15 6.0 0.000 0.000 84.474 84.495 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 84.474 84.495 qs_scf_new_mos 15 5.0 0.121 0.122 63.071 63.095 fft_wrap_pw1pw2 1071 10.6 0.026 0.027 53.752 53.804 eigensolver 15 6.0 0.002 0.002 45.297 45.381 qs_vxc_create 15 8.0 0.173 0.179 41.574 41.578 sum_up_and_integrate 15 8.0 0.001 0.001 41.356 41.386 integrate_v_rspace 15 9.0 0.046 0.046 41.330 41.360 grid_integrate_task_list 15 10.0 33.952 33.972 33.952 33.972 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.158 29.159 calculate_rho_elec 16 6.0 0.184 0.185 29.158 29.159 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.617 27.623 cp_fm_diag_elpa_base 15 8.0 25.838 26.401 27.611 27.612 fft_wrap_pw1pw2_150 735 11.9 0.004 0.004 27.062 27.104 calculate_vxc_nlvdw 15 9.0 1.075 1.092 26.926 26.929 pw_gpu_c1dr3d_3d_ps 555 12.7 5.515 5.528 26.873 26.900 pw_gpu_r3dc1d_3d_ps 516 12.6 6.178 6.226 26.846 26.872 grid_collocate_task_list 16 7.0 17.328 17.351 17.328 17.351 cp_fm_cholesky_restore 45 7.0 15.829 16.536 15.829 16.536 copy_dbcsr_to_fm 16 5.9 0.521 0.526 14.893 14.914 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.590 14.619 dbcsr_to_fm_plan_create 16 6.9 12.713 12.889 13.983 14.002 vdW_theta_forward 15 10.0 0.603 0.610 12.054 12.068 density_rs2pw 16 7.0 0.002 0.002 11.639 11.659 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.052 10.052 vdW_theta_inverse 15 10.0 0.414 0.416 9.736 9.737 mp_alltoall_z22v 1071 14.6 9.017 9.140 9.017 9.140 pw_gpu_ffc 555 13.7 8.827 8.838 8.827 8.838 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.791 8.800 pw_gpu_cff 516 13.6 8.549 8.566 8.549 8.566 xc_vxc_pw_create 15 9.0 0.182 0.183 7.805 7.810 potential_pw2rs 15 10.0 0.007 0.007 7.332 7.342 pw_gpu_fg 516 13.6 6.897 6.913 6.897 6.913 pw_gpu_sf 555 13.7 6.776 6.782 6.776 6.782 x_to_yz 555 13.7 0.965 0.971 5.725 5.769 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.422 5.425 yz_to_x 516 13.6 0.908 0.908 5.166 5.239 prepare_nlvdw_density 15 9.0 0.070 0.070 5.005 5.007 xc_pw_derive 90 11.0 0.001 0.001 5.002 5.004 build_core_ppnl 1 5.0 4.845 4.851 4.845 4.851 cp_fm_uplo_to_full 30 8.0 3.622 4.804 3.622 4.804 xc_rho_set_and_dset_create 15 10.0 0.126 0.132 4.230 4.234 gspace_mixing 14 5.0 0.130 0.131 4.086 4.086 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=194.191, 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=88.531, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.952, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.838, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.328, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.829, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=12.713, 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 1.999 2.014 160.684 160.684 qs_energies 1 2.0 0.000 0.000 158.577 158.578 ls_scf 1 3.0 0.000 0.000 151.652 151.654 ls_scf_main 1 4.0 0.000 0.001 140.470 140.473 density_matrix_trs4 5 5.0 0.003 0.003 112.153 112.156 dbcsr_multiply_generic 95 6.2 0.157 0.158 96.850 96.879 multiply_cannon 95 7.2 1.530 1.573 67.702 67.719 multiply_cannon_loop 95 8.2 0.169 0.171 56.619 56.628 multiply_cannon_multrec 190 9.2 43.308 43.422 48.513 48.664 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.455 26.455 make_m2s 190 7.2 0.014 0.014 24.751 24.763 make_images 190 8.2 5.468 5.626 24.203 24.214 matrix_ls_to_qs 5 6.0 0.000 0.000 17.649 17.668 dbcsr_complete_redistribute 11 7.5 10.692 10.706 15.042 15.048 matrix_decluster 5 7.0 0.000 0.000 13.715 13.725 arnoldi_extremal 6 6.2 0.000 0.000 11.631 11.634 arnoldi_normal_ev 6 7.2 0.005 0.005 11.630 11.634 build_subspace 12 8.2 0.032 0.032 11.399 11.399 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.567 10.583 dbcsr_matrix_vector_mult 310 9.0 0.075 0.075 10.326 10.468 make_images_data 190 9.2 0.006 0.006 10.311 10.412 rebuild_ks_matrix 6 7.2 0.000 0.000 10.220 10.221 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.220 10.221 hybrid_alltoall_any 201 10.0 6.782 6.981 9.904 10.015 dbcsr_matrix_vector_mult_local 310 10.0 9.815 9.957 9.818 9.960 build_dftb_coulomb 6 9.2 0.817 0.820 9.926 9.927 ls_scf_init_scf 1 4.0 0.000 0.000 9.484 9.487 tb_ewald_overlap 6 10.2 8.850 8.928 8.850 8.928 dbcsr_finalize 277 7.6 0.082 0.086 7.586 7.766 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.686 7.686 calculate_norms 380 9.2 7.431 7.436 7.431 7.436 dbcsr_merge_all 247 8.6 1.493 1.624 6.987 7.161 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.972 6.974 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.865 6.865 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.323 6.327 build_neighbor_lists_sab_tbe 1 5.0 6.143 6.145 6.143 6.145 setup_rec_index_2d 190 8.2 4.978 5.009 4.978 5.009 dbcsr_copy 443 8.0 0.951 0.954 4.897 4.903 dbcsr_special_finalize 285 9.2 0.005 0.005 4.748 4.757 dbcsr_data_new 3509 9.3 4.577 4.658 4.577 4.658 dbcsr_add_d 130 6.0 0.001 0.001 4.382 4.526 dbcsr_add_anytype 130 7.0 1.842 1.850 4.381 4.526 dbcsr_sort_indices 643 10.1 4.479 4.485 4.479 4.485 dbcsr_dot 66 6.3 3.790 3.791 4.044 4.163 dbcsr_mm_accdrv_process 8119 10.0 0.423 0.483 4.126 4.138 mp_waitall_1 2666 10.6 3.596 4.057 3.596 4.057 dbcsr_copy_into_existing 5 8.0 3.933 3.943 3.933 3.943 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.637 3.659 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.637 3.659 dbcsr_mm_accdrv_process_sort 8119 11.0 3.646 3.655 3.646 3.655 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.608 3.629 dbcsr_mm_accdrv_init 95 11.2 0.222 0.285 3.607 3.629 tree_to_linear_d 11 10.5 3.532 3.536 3.532 3.536 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=160.684, 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=80.588, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.308, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.692, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.815, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.85, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.431, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 48.874 48.874 lib_test 1 2.0 0.000 0.000 48.865 48.867 dbcsr_run_tests 3 3.0 0.000 0.000 48.865 48.866 test_multiplies_multiproc 3 4.0 0.001 0.001 37.980 38.019 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.568 29.569 multiply_cannon 9 6.0 0.281 0.541 19.373 20.059 multiply_cannon_loop 9 7.0 0.003 0.003 17.829 18.257 multiply_cannon_multrec 18 8.0 9.637 10.048 16.593 17.009 dbcsr_make_random_matrix 9 4.0 7.521 7.554 10.745 10.781 dbcsr_finalize 27 5.7 0.001 0.001 7.401 7.401 dbcsr_merge_all 18 6.5 3.699 3.701 7.292 7.294 dbcsr_mm_accdrv_process 8199 9.0 0.953 1.042 6.746 6.752 dbcsr_redistribute 9 5.0 3.527 3.528 5.912 5.914 make_m2s 18 6.0 0.001 0.001 5.075 5.075 make_images 18 7.0 0.371 0.373 5.037 5.037 dbcsr_mm_accdrv_process_sort 8199 10.0 4.588 4.597 4.588 4.597 make_images_data 18 8.0 0.001 0.001 2.975 2.976 hybrid_alltoall_any 18 9.0 2.452 2.456 2.931 2.932 mp_alltoall_d11v 27 6.0 2.121 2.122 2.121 2.122 tree_to_linear_d 9 7.0 1.842 1.844 1.842 1.844 dbcsr_data_copy_aa2 18 7.5 1.613 1.615 1.613 1.615 dbcsr_data_release 507 7.7 1.409 1.410 1.409 1.410 mp_sum_l 61 4.9 0.699 1.386 0.699 1.386 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.699 1.385 jit_kernel_multiply 7 10.0 1.205 1.308 1.205 1.308 dbcsr_data_new 354 7.4 0.986 1.118 0.986 1.118 dbcsr_checksum 6 5.0 1.002 1.006 1.008 1.008 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.874, 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=19.902, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.637, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.521, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.588, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.699, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.527, 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 0.046 207.816 207.816 qs_mol_dyn_low 1 2.0 0.006 0.007 206.232 206.268 qs_forces 6 3.8 0.001 0.001 129.385 129.385 qs_energies 6 4.8 0.001 0.001 121.885 121.885 scf_env_do_scf 6 5.8 0.000 0.000 114.880 114.880 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 107.623 107.623 velocity_verlet 5 3.0 0.003 0.004 99.411 99.462 rebuild_ks_matrix 119 8.1 0.001 0.001 88.694 88.695 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.026 88.694 88.695 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.676 83.677 fft_wrap_pw1pw2 2059 12.4 0.041 0.042 69.754 69.868 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.009 66.889 66.951 qs_vxc_create 119 10.1 0.002 0.002 56.042 56.045 xc_vxc_pw_create 119 11.1 1.543 1.553 56.040 56.042 qmmm_el_coupling 6 3.8 0.000 0.000 39.928 39.935 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 39.922 39.929 xc_pw_derive 714 13.1 0.009 0.009 39.084 39.104 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.187 38.371 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.445 10.560 37.446 37.537 qmmm_forces 6 3.8 0.001 0.001 34.110 34.110 qmmm_forces_with_gaussian 6 4.8 0.049 0.050 33.126 33.705 qmmm_elec_gaussian_low_G 6 6.8 33.307 33.493 33.307 33.493 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.700 32.279 pw_gpu_r3dc1d_3d_ps 964 14.0 9.526 9.616 32.256 32.277 xc_rho_set_and_dset_create 119 12.1 2.470 2.484 28.008 28.050 qmmm_forces_gaussian_low_G 6 6.8 26.613 27.188 26.613 27.188 xc_pw_divergence 119 12.1 0.005 0.005 26.083 26.118 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.396 23.632 calculate_rho_elec 119 8.3 1.117 1.118 23.396 23.632 mp_alltoall_z22v 2059 16.4 17.870 18.275 17.870 18.275 density_rs2pw 119 9.3 0.008 0.008 17.123 17.323 sum_up_and_integrate 119 10.1 0.004 0.004 16.268 16.269 integrate_v_rspace 119 11.1 0.020 0.021 16.080 16.081 x_to_yz 1095 15.8 2.312 2.325 12.000 12.200 dbcsr_multiply_generic 2616 12.3 0.102 0.103 11.457 11.639 potential_pw2rs 119 12.1 0.033 0.033 10.348 10.349 yz_to_x 964 15.0 1.772 1.781 9.954 10.162 multiply_cannon 2616 13.3 0.231 0.231 9.762 10.036 multiply_cannon_loop 2616 14.3 0.266 0.267 9.257 9.525 qs_ks_ddapc 119 10.1 0.002 0.002 9.244 9.278 pw_gpu_sf 1095 15.8 8.561 8.575 8.561 8.575 pw_gpu_fg 964 15.0 7.803 7.923 7.803 7.923 qs_scf_new_mos 113 7.2 0.001 0.001 7.261 7.262 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.261 7.261 init_scf_loop 6 6.8 0.000 0.000 7.254 7.254 ot_scf_mini 113 9.2 0.002 0.002 6.968 6.968 multiply_cannon_multrec 5232 15.3 3.249 3.291 6.817 6.865 pw_gpu_ffc 1095 15.8 6.423 6.443 6.423 6.443 grid_integrate_task_list 119 12.1 5.711 5.714 5.711 5.714 xc_functional_eval 238 13.1 0.003 0.003 5.319 5.361 grid_collocate_task_list 119 9.3 5.130 5.169 5.130 5.169 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.088 5.091 qmmm_forces_with_gaussian_LG 6 7.8 5.088 5.091 5.088 5.091 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.049 5.049 pw_gpu_cff 964 15.0 4.907 4.930 4.907 4.930 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.879 4.881 qmmm_elec_with_gaussian_LG 6 7.8 4.879 4.881 4.879 4.881 ot_mini 113 10.2 0.001 0.001 4.820 4.821 pw_poisson_solve 125 9.9 0.003 0.003 4.742 4.757 init_scf_run 6 5.8 0.000 0.000 4.637 4.637 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.636 4.637 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=207.816, 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=110.055, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.307, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.613, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.87, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.445, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.526, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container f83dfeed9ecd ---> c437cbc7ec0d Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in c5c97a71a967 ---> Removed intermediate container c5c97a71a967 ---> 2699ef84f92b Step 47/47 : ENTRYPOINT [] ---> Running in e42e22e7c9cd ---> Removed intermediate container e42e22e7c9cd ---> d7dc3fbcc7f7 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built d7dc3fbcc7f7 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: 2026-10-11 01:25:54+00:00