StartDate: 2026-10-27 00:06:49+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: e90df42b4bd8b759fee72eaf3cf2197457ab12b9 CommitTime: 2026-10-27 03:39:57 +0800 CommitAuthor: SY Wang CommitSubject: Fix and simplify `FULL_ALL` preconditioner construction (#6378) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=e90df42b4bd8b759fee72eaf3cf2197457ab12b9 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 490.4MB 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 5a2aba542b08: Waiting 7f7602a82106: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 6e8af4fd0a07: 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 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 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 ---> cca13ba2d765 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> b395c55cab47 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> b9b6aa0795ba Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 74f05e18c051 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 1106452a24c8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in cd159e455c4f ==================== Installing GSL ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 76.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step ftorch 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 cd159e455c4f ---> 254cd5fe07f9 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 66fbaf51f790 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 1e1f730517cf ==================== 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 134.00 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 14.00 seconds. ==================== Installing Spglib ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/spglib-2.8.0.tar.gz -O spglib-2.8.0.tar.gz spglib-2.8.0.tar.gz: OK Checksum of spglib-2.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.8.0 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 1e1f730517cf ---> 5da337f1ac64 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 520be8a6ec66 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 30fd97440a04 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 41.00 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 21.00 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 23.00 seconds. ==================== Installing SIRIUS ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.12.0.tar.gz -O SIRIUS-7.12.0.tar.gz SIRIUS-7.12.0.tar.gz: OK Checksum of SIRIUS-7.12.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.12.0 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.12.0/cuda Step sirius took 425.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 30fd97440a04 ---> edff639ddfad Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> c626575ffba5 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in d374166a0ff1 ==================== Installing DBCSR ==================== wget --tries=5 --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/97a623c -O dbcsr-97a623c.tar.gz dbcsr-97a623c.tar.gz: OK Checksum of 97a623c Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-97a623c wget --tries=5 --quiet https://codeload.github.com/aradi/fypp/tar.gz/b8dd58b -O fypp-b8dd58b.tar.gz fypp-b8dd58b.tar.gz: OK Checksum of b8dd58b Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-97a623c-cuda Step DBCSR took 116.00 seconds. ---> Removed intermediate container d374166a0ff1 ---> b089ae5189bd Step 33/47 : WORKDIR /opt/cp2k ---> Running in 53edaa4f40fc ---> Removed intermediate container 53edaa4f40fc ---> c5dfbcc5a6dc Step 34/47 : COPY ./src ./src ---> 7175cdbc5b7c Step 35/47 : COPY ./data ./data ---> 5c8bae6beac7 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> ac5aec00e0ec Step 37/47 : COPY ./cmake ./cmake ---> f9e11c68b2e8 Step 38/47 : COPY ./CMakeLists.txt . ---> 9b39db4bb61b Step 39/47 : COPY ./CMakePresets.json . ---> cfbe20ed5133 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> d365a528d509 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 15b308eb5f50 ==================== 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 -- 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-2.8.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared;hdf5_fortran-shared - LIBXS - Package directory: /opt/cp2k-toolchain/install/libxs-930a2c4/lib/cmake/libxs - LIBXSMM - Package directory: /opt/cp2k-toolchain/install/libxsmm-3057b23/lib/cmake/libxsmm - 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: - 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) - SIRIUS - 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 (10.6s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 15b308eb5f50 ---> 738f3bc3ab34 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 6de3608cdd6b Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> bb1f39d90433 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 794df47c1fa6 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ee5585721861 ============== 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 offload_cuda spla_gemm_offloading 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 0.028 0.029 98.125 98.126 qs_mol_dyn_low 1 2.0 0.004 0.004 97.723 97.727 qs_forces 11 3.9 0.002 0.002 97.678 97.679 qs_energies 11 4.9 0.001 0.001 85.798 85.799 scf_env_do_scf 11 5.9 0.001 0.001 71.276 71.277 velocity_verlet 10 3.0 0.001 0.002 61.271 61.287 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 60.443 60.443 rebuild_ks_matrix 119 8.3 0.001 0.001 26.102 26.102 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 26.101 26.101 dbcsr_multiply_generic 2319 12.5 0.134 0.135 24.701 24.768 qs_ks_update_qs_env 119 7.6 0.001 0.001 23.698 23.699 qs_rho_update_rho_low 119 7.7 0.001 0.001 21.504 21.522 calculate_rho_elec 119 8.7 0.817 0.819 21.503 21.521 qs_scf_new_mos 108 7.5 0.001 0.001 20.002 20.002 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.001 20.002 ot_scf_mini 108 9.5 0.003 0.003 18.138 18.139 fft_wrap_pw1pw2 1201 11.6 0.020 0.021 16.020 16.063 sum_up_and_integrate 119 10.3 0.004 0.004 13.951 14.008 integrate_v_rspace 119 11.3 0.195 0.195 13.864 13.919 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 13.805 13.813 multiply_cannon 2319 13.5 0.309 0.311 12.344 12.365 multiply_cannon_loop 2319 14.5 0.251 0.252 11.282 11.292 init_scf_loop 11 6.9 0.001 0.001 10.776 10.776 make_m2s 4638 13.5 0.040 0.040 10.734 10.772 make_images 4638 14.5 1.120 1.165 10.570 10.609 density_rs2pw 119 9.7 0.007 0.007 10.377 10.480 ot_mini 108 10.5 0.001 0.001 10.356 10.356 grid_collocate_task_list 119 9.7 10.279 10.350 10.279 10.350 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.747 8.848 pw_gpu_r3dc1d_3d_ps 606 13.1 2.201 2.209 8.193 8.208 pw_gpu_c1dr3d_3d_ps 595 14.2 2.096 2.115 7.801 7.858 prepare_preconditioner 11 7.9 0.000 0.000 7.625 7.633 make_preconditioner 11 8.9 0.000 0.000 7.625 7.633 grid_integrate_task_list 119 12.3 7.544 7.601 7.544 7.601 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.432 7.432 make_full_inverse_cholesky 11 9.9 0.002 0.002 6.589 6.849 init_scf_run 11 5.9 0.000 0.000 6.477 6.477 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.476 6.476 qs_ot_get_derivative 108 11.5 0.001 0.001 6.473 6.474 make_images_data 4638 15.5 0.051 0.052 6.392 6.440 hybrid_alltoall_any 4638 16.5 4.708 4.778 6.183 6.231 potential_pw2rs 119 12.3 0.033 0.033 6.124 6.126 multiply_cannon_multrec 4638 15.5 1.993 2.011 5.954 5.983 build_core_ppl_forces 11 5.9 4.632 4.724 4.632 4.724 mp_alltoall_z22v 1201 15.6 4.023 4.028 4.023 4.028 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.845 3.917 ot_diis_step 108 11.5 0.005 0.005 3.864 3.864 wfi_extrapolate 11 7.9 0.001 0.001 3.829 3.829 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.678 3.681 apply_single 119 13.6 0.001 0.001 3.677 3.681 mp_waitall_1 65419 16.9 3.586 3.678 3.586 3.678 dbcsr_mm_accdrv_process 9638 16.2 1.149 1.422 3.587 3.606 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.239 3.296 qs_ot_get_p 119 10.4 0.001 0.001 3.280 3.284 copy_dbcsr_to_fm 153 11.3 0.131 0.132 3.210 3.210 calculate_dm_sparse 119 9.5 0.001 0.001 3.182 3.185 multiply_cannon_sync_h2d 4638 15.5 3.080 3.103 3.080 3.103 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.922 2.922 transfer_dbcsr_to_fm 11 10.9 0.033 0.041 2.835 2.844 transfer_rs2pw 487 10.6 0.007 0.007 2.509 2.676 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.630 2.630 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.533 2.533 dbcsr_to_fm_plan_create 11 12.9 2.318 2.354 2.524 2.526 yz_to_x 606 14.1 0.424 0.428 2.472 2.476 pw_poisson_solve 119 10.3 0.003 0.003 2.466 2.470 build_kinetic_matrix_low 22 6.9 2.350 2.350 2.435 2.436 x_to_yz 595 15.2 0.457 0.457 2.432 2.435 qs_create_task_list 11 7.9 0.000 0.000 2.398 2.413 generate_qs_task_list 11 8.9 1.124 1.131 2.397 2.412 transfer_rs2pw_140 130 11.5 1.478 1.504 2.089 2.270 calculate_first_density_matrix 1 7.0 0.000 0.000 2.211 2.211 pw_gpu_fg 606 14.1 2.126 2.153 2.126 2.153 jit_kernel_multiply 10 15.3 1.885 2.141 1.885 2.141 qs_ot_p2m_diag 50 11.0 0.080 0.082 2.121 2.123 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.108 2.109 cp_fm_cholesky_invert 11 10.9 2.045 2.045 2.045 2.045 dbcsr_complete_redistribute 318 12.2 0.707 0.711 1.758 2.013 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=98.125, 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=66.939, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.279, 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=4.708, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.632, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.023, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 91.461 91.462 qs_mol_dyn_low 1 2.0 0.004 0.004 91.033 91.037 qs_forces 11 3.9 0.002 0.002 90.987 90.988 qs_energies 11 4.9 0.001 0.001 78.865 78.867 scf_env_do_scf 11 5.9 0.001 0.001 63.383 63.384 velocity_verlet 10 3.0 0.001 0.002 58.536 58.552 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 52.018 52.019 rebuild_ks_matrix 107 8.3 0.001 0.001 24.082 24.084 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 24.081 24.084 dbcsr_multiply_generic 1999 12.5 0.119 0.120 22.388 22.396 qs_ks_update_qs_env 107 7.6 0.001 0.001 21.602 21.605 qs_scf_new_mos 96 7.5 0.001 0.001 17.780 17.782 qs_scf_loop_do_ot 96 8.5 0.001 0.001 17.779 17.781 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.218 17.235 calculate_rho_elec 107 8.7 0.749 0.752 17.218 17.234 ot_scf_mini 96 9.5 0.003 0.003 16.111 16.113 fft_wrap_pw1pw2 1081 11.6 0.018 0.018 14.603 14.615 sum_up_and_integrate 107 10.3 0.004 0.004 13.086 13.091 integrate_v_rspace 107 11.3 0.182 0.183 13.006 13.012 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 12.563 12.580 multiply_cannon 1999 13.5 0.281 0.283 11.349 11.356 init_scf_loop 11 6.9 0.001 0.001 11.305 11.305 multiply_cannon_loop 1999 14.5 0.224 0.226 10.465 10.468 make_m2s 3998 13.5 0.036 0.036 9.582 9.588 density_rs2pw 107 9.7 0.006 0.006 9.487 9.577 make_images 3998 14.5 0.976 0.990 9.433 9.437 ot_mini 96 10.5 0.001 0.001 9.323 9.325 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.995 9.161 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.572 8.572 prepare_preconditioner 11 7.9 0.000 0.000 8.172 8.176 make_preconditioner 11 8.9 0.000 0.000 8.172 8.176 pw_gpu_r3dc1d_3d_ps 546 13.1 2.024 2.029 7.508 7.524 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.006 7.270 grid_integrate_task_list 107 12.3 7.205 7.210 7.205 7.210 pw_gpu_c1dr3d_3d_ps 535 14.2 1.911 1.929 7.072 7.100 grid_collocate_task_list 107 9.7 6.958 7.029 6.958 7.029 init_scf_run 11 5.9 0.000 0.000 6.302 6.302 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.302 6.302 qs_ot_get_derivative 96 11.5 0.001 0.001 5.920 5.923 make_images_data 3998 15.5 0.046 0.046 5.682 5.703 multiply_cannon_multrec 3998 15.5 1.733 1.738 5.628 5.663 potential_pw2rs 107 12.3 0.031 0.031 5.619 5.620 hybrid_alltoall_any 3998 16.5 4.249 4.254 5.489 5.511 build_core_ppl_forces 11 5.9 4.783 4.916 4.783 4.916 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.233 4.383 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.900 3.974 mp_alltoall_z22v 1081 15.6 3.689 3.702 3.689 3.702 wfi_extrapolate 11 7.9 0.001 0.001 3.628 3.628 dbcsr_mm_accdrv_process 8494 16.1 0.690 1.097 3.552 3.595 qs_create_task_list 11 7.9 0.000 0.000 3.364 3.438 generate_qs_task_list 11 8.9 1.423 1.447 3.363 3.437 ot_diis_step 96 11.5 0.004 0.004 3.386 3.386 copy_dbcsr_to_fm 147 11.2 0.134 0.136 3.346 3.349 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.273 3.274 apply_single 107 13.6 0.001 0.001 3.272 3.274 mp_waitall_1 56411 16.9 3.198 3.255 3.198 3.255 calculate_dm_sparse 107 9.5 0.001 0.001 3.015 3.017 transfer_dbcsr_to_fm 11 10.9 0.044 0.048 2.979 2.985 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.953 2.953 qs_ot_get_p 107 10.4 0.001 0.001 2.924 2.928 multiply_cannon_sync_h2d 3998 15.5 2.764 2.792 2.764 2.792 jit_kernel_multiply 13 15.9 2.351 2.715 2.351 2.715 dbcsr_to_fm_plan_create 11 12.9 2.373 2.399 2.643 2.654 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.539 2.542 transfer_rs2pw 439 10.6 0.007 0.007 2.371 2.541 build_kinetic_matrix_low 22 6.9 2.392 2.410 2.479 2.498 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.386 2.387 yz_to_x 546 14.1 0.388 0.393 2.269 2.275 calculate_first_density_matrix 1 7.0 0.000 0.000 2.256 2.256 pw_poisson_solve 107 10.3 0.002 0.003 2.237 2.238 x_to_yz 535 15.2 0.417 0.417 2.225 2.228 cp_fm_cholesky_invert 11 10.9 2.190 2.190 2.190 2.190 dbcsr_complete_redistribute 306 12.1 0.748 0.758 1.897 2.163 transfer_rs2pw_140 118 11.5 1.378 1.392 1.982 2.162 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.105 2.107 copy_fm_to_dbcsr 170 11.1 0.001 0.001 1.694 1.963 pw_gpu_fg 546 14.1 1.944 1.960 1.944 1.960 qs_ot_p2m_diag 44 11.0 0.070 0.071 1.903 1.903 build_core_ppl 11 7.9 1.851 1.899 1.851 1.899 build_overlap_matrix_low 22 6.9 1.780 1.781 1.864 1.865 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=91.461, 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=64.577, 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=6.958, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.783, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.249, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.689, 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 0.044 0.046 238.347 238.348 qs_mol_dyn_low 1 2.0 0.004 0.004 237.595 237.599 qs_forces 11 3.9 0.002 0.002 237.546 237.548 qs_energies 11 4.9 0.001 0.001 203.608 203.609 velocity_verlet 10 3.0 0.001 0.002 188.264 188.281 scf_env_do_scf 11 5.9 0.001 0.001 182.653 182.655 scf_env_do_scf_inner_loop 106 6.8 0.005 0.008 159.020 159.021 rebuild_ks_matrix 117 8.5 0.001 0.001 118.094 118.101 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.025 118.093 118.100 qs_ks_update_qs_env 120 7.8 0.001 0.001 104.499 104.503 fft_wrap_pw1pw2 2000 12.9 0.043 0.044 68.179 68.377 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 64.644 64.851 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.300 61.312 calculate_rho_elec 117 8.9 1.240 1.242 61.300 61.312 qs_vxc_create 117 10.5 0.002 0.002 59.722 59.735 xc_vxc_pw_create 117 11.5 1.461 1.462 59.720 59.733 sum_up_and_integrate 117 10.5 0.005 0.005 44.394 44.493 integrate_v_rspace 117 11.5 0.132 0.133 44.216 44.314 grid_collocate_task_list 117 9.9 41.985 42.121 41.985 42.121 xc_pw_derive 702 13.5 0.009 0.009 37.776 37.926 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.197 10.222 36.507 36.533 grid_integrate_task_list 117 12.5 33.369 33.472 33.369 33.472 xc_rho_set_and_dset_create 117 12.5 0.904 0.914 32.814 33.052 pw_gpu_r3dc1d_3d_ps 947 14.5 9.257 9.359 31.619 31.790 xc_pw_divergence 117 12.5 0.005 0.005 25.064 25.264 init_scf_loop 14 6.8 0.001 0.001 23.585 23.586 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.673 19.914 mp_alltoall_z22v 2000 16.9 18.433 18.479 18.433 18.479 dbcsr_multiply_generic 2077 12.5 0.139 0.140 18.095 18.204 density_rs2pw 117 9.9 0.008 0.008 18.046 18.187 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.015 14.015 qs_scf_new_mos 106 7.8 0.001 0.001 13.239 13.247 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.238 13.246 xc_functional_eval 117 13.5 0.002 0.002 12.251 12.457 pbe_lda_eval 117 14.5 12.249 12.456 12.249 12.456 x_to_yz 1053 16.2 2.326 2.327 12.111 12.158 ot_scf_mini 106 9.8 0.003 0.003 11.842 11.849 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.635 11.635 build_core_ppl_forces 11 5.9 10.803 11.057 10.803 11.057 potential_pw2rs 117 12.5 0.055 0.055 10.714 10.721 yz_to_x 947 15.5 1.708 1.713 10.357 10.455 multiply_cannon 2077 13.5 0.294 0.294 9.029 9.055 prepare_preconditioner 14 7.8 0.000 0.000 8.986 8.989 make_preconditioner 14 8.8 0.000 0.000 8.986 8.989 init_scf_run 11 5.9 0.000 0.000 8.854 8.855 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.854 8.854 pw_gpu_sf 1053 16.2 8.276 8.286 8.276 8.286 multiply_cannon_loop 2077 14.5 0.244 0.244 8.021 8.042 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.498 7.553 make_m2s 4154 13.5 0.040 0.040 7.504 7.512 pw_gpu_fg 947 15.5 7.433 7.457 7.433 7.457 make_images 4154 14.5 1.019 1.023 7.325 7.333 ot_mini 106 10.8 0.001 0.001 7.157 7.163 wfi_extrapolate 11 7.9 0.001 0.001 6.963 6.963 build_kinetic_matrix_low 22 6.9 5.903 5.906 5.989 5.993 pw_gpu_ffc 1053 16.2 5.904 5.942 5.904 5.942 build_overlap_matrix_low 22 6.9 5.257 5.274 5.334 5.351 qs_ot_get_derivative 106 11.8 0.001 0.001 4.653 4.660 pw_poisson_solve 117 10.5 0.003 0.003 4.526 4.536 pw_gpu_cff 947 15.5 4.510 4.513 4.510 4.513 transfer_rs2pw 479 10.8 0.009 0.009 4.254 4.462 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.188 4.338 make_full_single_inverse 14 9.8 0.002 0.002 4.214 4.214 multiply_cannon_multrec 4154 15.5 1.761 1.767 4.198 4.206 make_images_data 4154 15.5 0.054 0.055 3.933 3.937 pw_derive 1053 13.8 3.805 3.818 3.805 3.818 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.752 3.766 transfer_rs2pw_200 128 11.7 2.539 2.581 3.540 3.756 hybrid_alltoall_any 4154 16.5 2.728 2.742 3.706 3.710 mp_waitall_1 58635 17.0 3.392 3.428 3.392 3.428 build_core_ppl 11 7.9 3.350 3.410 3.350 3.410 transfer_pw2rs 479 13.4 0.005 0.005 3.004 3.008 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.636 2.636 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.034 2.598 2.599 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.569 2.578 pw_copy 1755 13.0 2.527 2.532 2.527 2.532 qs_create_task_list 11 7.9 0.000 0.000 2.461 2.509 generate_qs_task_list 11 8.9 1.378 1.390 2.461 2.509 ot_diis_step 106 11.8 0.004 0.004 2.489 2.489 gev_build_subspace 23 11.5 0.010 0.010 2.434 2.435 transfer_pw2rs_200 128 14.1 1.535 1.557 2.409 2.415 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.337 2.344 apply_single 120 13.8 0.001 0.001 2.337 2.343 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.232 2.249 2.238 2.254 dbcsr_mm_accdrv_process 9444 16.2 0.319 0.324 2.171 2.187 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.174 2.180 copy_dbcsr_to_fm 143 10.8 0.084 0.085 2.134 2.138 calculate_dm_sparse 117 9.7 0.001 0.001 2.069 2.072 pw_poisson_set 118 11.5 0.004 0.004 1.997 2.007 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.847 1.849 pw_integral_ab_c1d_c1d_gs 117 11.5 1.786 1.788 1.808 1.811 multiply_cannon_sync_h2d 4154 15.5 1.768 1.809 1.768 1.809 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.772 1.773 qs_ot_get_p 120 10.5 0.001 0.001 1.710 1.717 dbcsr_to_fm_plan_create 14 12.8 1.437 1.466 1.595 1.595 pw_axpy 1170 12.0 1.500 1.502 1.500 1.502 dbcsr_complete_redistribute 309 11.8 0.547 0.556 1.346 1.494 dbcsr_special_finalize 6231 15.5 0.033 0.033 1.462 1.466 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.424 1.426 mp_sendrecv_dv 479 12.8 1.228 1.394 1.228 1.394 cp_fm_cholesky_invert 14 10.8 1.360 1.360 1.360 1.360 dbcsr_merge_single_wm 4154 16.5 0.131 0.135 1.351 1.356 jit_kernel_multiply 13 15.2 1.341 1.350 1.341 1.350 calculate_rho_core 11 7.9 0.158 0.158 1.236 1.298 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.143 1.294 multiply_cannon_metrocomm1 4154 15.5 0.012 0.012 1.245 1.256 calculate_first_density_matrix 1 7.0 0.000 0.000 1.106 1.106 dbcsr_sort_data 4154 17.5 0.932 0.933 0.932 0.933 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.903 0.903 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.825 0.825 build_core_ppnl_forces 11 5.9 0.812 0.814 0.812 0.814 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.801 0.802 dbcsr_copy 7924 13.4 0.194 0.195 0.788 0.790 grid_create_task_list 11 9.9 0.761 0.787 0.761 0.787 mp_sum_d 3821 11.6 0.509 0.760 0.509 0.760 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.584 0.732 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.707 0.707 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.679 0.679 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.673 0.679 cp_fm_diag_elpa_base 19 14.0 0.669 0.672 0.679 0.679 qs_init_subsys 1 2.0 0.001 0.001 0.660 0.660 cp_fm_cholesky_decompose 28 10.5 0.658 0.659 0.658 0.659 qs_env_setup 1 3.0 0.000 0.000 0.652 0.653 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.651 0.652 pw_env_rebuild 1 5.0 0.000 0.000 0.651 0.652 make_images_pack 4154 15.5 0.630 0.635 0.643 0.649 dbcsr_dot 1125 12.2 0.557 0.562 0.631 0.637 pw_grid_setup 4 6.0 0.000 0.000 0.626 0.627 dbcsr_finalize 4569 14.0 0.058 0.059 0.624 0.626 pw_grid_setup_internal 4 7.0 0.007 0.007 0.615 0.616 cp_fm_uplo_to_full 47 13.4 0.428 0.584 0.428 0.584 calculate_ecore_overlap 22 5.9 0.001 0.002 0.294 0.582 transfer_rs2pw_70 117 11.9 0.377 0.377 0.554 0.562 dbcsr_copy_into_existing 22 7.9 0.542 0.545 0.542 0.545 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.534 0.534 dbcsr_merge_all 4154 15.2 0.180 0.180 0.533 0.534 make_basis_sm 14 9.3 0.001 0.001 0.532 0.532 acc_transpose_blocks 4154 15.5 0.020 0.021 0.514 0.516 dbcsr_mm_accdrv_process_sort 9444 17.2 0.511 0.513 0.511 0.513 pw_zero 585 13.0 0.499 0.509 0.499 0.509 pw_grid_sort 4 8.0 0.366 0.367 0.498 0.500 mp_sum_l 6262 13.5 0.391 0.488 0.391 0.488 mp_alltoall_d11v 1526 13.9 0.464 0.473 0.464 0.473 transfer_pw2rs_70 117 14.5 0.299 0.299 0.462 0.463 dbcsr_sort_indices 10944 16.6 0.436 0.437 0.436 0.437 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.419 0.421 calculate_ptrace_kp 234 9.5 0.001 0.001 0.418 0.420 parallel_gemm_fm_cosma 96 8.9 0.406 0.408 0.406 0.408 ot_scf_init 14 7.8 0.002 0.002 0.383 0.386 compute_matrix_w 11 5.9 0.000 0.000 0.380 0.381 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.380 0.381 reorthogonalize_vectors 10 9.0 0.000 0.000 0.373 0.373 mp_alltoall_i22 504 14.0 0.200 0.352 0.200 0.352 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.221 0.225 0.336 0.340 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.332 0.339 dbcsr_add_d 1879 13.1 0.003 0.003 0.317 0.318 dbcsr_add_anytype 1879 14.1 0.168 0.170 0.314 0.315 distribute_tasks 11 9.9 0.307 0.311 0.307 0.311 integrate_v_core_rspace 11 7.9 0.053 0.054 0.292 0.298 setup_rec_index_2d 4154 14.5 0.289 0.292 0.289 0.292 pw_scale 468 12.0 0.279 0.286 0.279 0.286 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.266 0.269 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.021 0.261 0.264 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.250 0.255 dbcsr_make_untransposed_blocks 2537 13.5 0.242 0.243 0.254 0.255 acc_transpose_blocks_sync 12462 16.5 0.243 0.243 0.243 0.243 pw_multiply_with 117 11.5 0.242 0.243 0.242 0.243 dbcsr_mm_sched_finalize 2077 18.5 0.235 0.238 0.240 0.243 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=238.347, 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=121.50800000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.985, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.369, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.433, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.249, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=10.803, 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 0.246 0.247 907.380 907.380 qs_mol_dyn_low 1 2.0 0.004 0.004 905.084 905.086 qs_forces 11 3.9 0.002 0.002 905.033 905.033 qs_energies 11 4.9 0.001 0.001 811.944 811.945 scf_env_do_scf 11 5.9 0.001 0.002 773.176 773.177 velocity_verlet 10 3.0 0.002 0.002 719.893 719.911 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 694.447 694.448 rebuild_ks_matrix 117 8.5 0.001 0.001 621.695 621.698 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.026 621.694 621.697 qs_ks_update_qs_env 119 7.8 0.001 0.001 544.695 544.697 fft_wrap_pw1pw2 3053 12.6 0.067 0.068 438.068 438.646 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 420.548 421.095 qs_vxc_create 117 10.5 0.002 0.003 380.784 380.790 xc_vxc_pw_create 117 11.5 4.749 4.771 380.781 380.788 xc_rho_set_and_dset_create 117 12.5 6.070 6.095 250.083 250.699 qs_rho_update_rho_low 117 7.9 0.001 0.001 227.255 227.260 calculate_rho_elec 234 8.9 6.930 6.939 227.253 227.259 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.345 125.721 218.853 219.423 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.368 123.634 219.130 219.138 xc_pw_derive 702 13.5 0.011 0.011 188.042 188.553 sum_up_and_integrate 117 10.5 0.007 0.007 187.548 187.940 integrate_v_rspace 234 11.5 0.265 0.265 186.714 187.112 density_rs2pw 234 9.9 0.018 0.019 166.111 166.579 xc_functional_eval 234 13.5 0.004 0.004 146.976 147.564 libxc_spin_unpolarized_eval 234 14.5 146.522 147.112 146.973 147.560 xc_pw_divergence 117 12.5 0.006 0.006 124.719 125.243 potential_pw2rs 234 12.5 0.272 0.277 98.320 98.324 grid_integrate_task_list 234 12.5 88.129 88.522 88.129 88.522 init_scf_loop 13 6.8 0.001 0.001 78.680 78.680 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 77.408 77.409 mp_alltoall_z22v 3053 16.6 73.613 75.030 73.613 75.030 grid_collocate_task_list 234 9.9 54.071 54.521 54.071 54.521 yz_to_x 1532 15.1 7.407 7.450 45.122 46.091 x_to_yz 1521 16.1 8.592 8.604 44.490 44.882 transfer_rs2pw 947 10.9 0.019 0.019 36.140 36.634 transfer_rs2pw_400 245 11.8 26.017 26.094 31.680 32.169 pw_gpu_sf 1521 16.1 31.050 31.130 31.050 31.130 pw_gpu_fg 1532 15.1 30.833 30.835 30.833 30.835 transfer_pw2rs 947 13.5 0.015 0.015 29.642 29.643 transfer_pw2rs_400 245 14.3 21.241 21.356 26.448 26.455 init_scf_run 11 5.9 0.000 0.000 24.611 24.612 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.611 24.611 wfi_extrapolate 11 7.9 0.002 0.002 21.021 21.021 pw_gpu_ffc 1521 16.1 20.196 20.234 20.196 20.234 dbcsr_multiply_generic 2139 12.6 0.143 0.147 18.762 19.169 pw_gpu_cff 1532 15.1 17.399 17.420 17.399 17.420 pw_poisson_solve 117 10.5 0.003 0.003 17.066 17.071 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.425 15.654 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.779 13.814 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.671 13.671 qs_scf_new_mos 106 7.8 0.001 0.001 13.594 13.595 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.593 13.594 ot_scf_mini 106 9.8 0.003 0.003 12.156 12.157 pw_derive 1053 13.8 11.585 11.634 11.585 11.634 multiply_cannon 2139 13.6 0.307 0.312 9.283 9.300 mp_waitall_1 60839 17.0 8.725 8.784 8.725 8.784 prepare_preconditioner 13 7.8 0.000 0.000 8.754 8.759 make_preconditioner 13 8.8 0.000 0.000 8.754 8.759 pw_copy 2223 13.1 8.611 8.612 8.611 8.612 pw_integral_ab_c1d_c1d_gs 117 11.5 8.319 8.398 8.558 8.561 multiply_cannon_loop 2139 14.6 0.254 0.256 8.256 8.278 build_core_ppl_forces 11 5.9 7.785 8.007 7.785 8.007 make_m2s 4278 13.6 0.042 0.042 7.531 7.538 mp_sendrecv_dv 947 12.9 6.872 7.418 6.872 7.418 make_images 4278 14.6 1.029 1.033 7.350 7.356 ot_mini 106 10.8 0.001 0.001 7.300 7.300 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.061 7.083 pw_poisson_set 118 11.5 0.005 0.005 6.302 6.308 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.241 6.277 pw_axpy 1638 11.7 5.697 5.724 5.697 5.724 build_kinetic_matrix_low 22 6.9 5.019 5.029 5.099 5.108 calculate_rho_core 11 7.9 0.432 0.434 5.024 5.064 qs_ot_get_derivative 106 11.8 0.001 0.001 4.766 4.767 build_overlap_matrix_low 22 6.9 4.594 4.599 4.666 4.671 multiply_cannon_multrec 4278 15.6 1.790 1.794 4.344 4.366 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.047 4.186 make_full_single_inverse 13 9.8 0.002 0.002 4.143 4.145 make_images_data 4278 15.6 0.052 0.053 3.926 3.927 transfer_rs2pw_140 234 11.9 2.780 2.807 3.746 3.766 hybrid_alltoall_any 4278 16.6 2.713 2.726 3.701 3.702 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.786 2.805 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.649 2.650 build_core_ppl 11 7.9 2.574 2.610 2.574 2.610 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.606 2.608 transfer_pw2rs_140 234 14.5 1.618 1.626 2.570 2.577 ot_diis_step 106 11.8 0.005 0.005 2.517 2.517 gev_build_subspace 22 11.5 0.010 0.010 2.452 2.453 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.317 2.325 apply_single 119 13.8 0.001 0.001 2.317 2.325 dbcsr_mm_accdrv_process 9536 16.3 0.571 0.643 2.293 2.310 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.264 2.265 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.222 2.240 2.227 2.245 copy_dbcsr_to_fm 138 10.8 0.080 0.081 2.155 2.157 calculate_dm_sparse 117 9.7 0.001 0.001 2.137 2.139 pw_zero 702 12.6 2.030 2.036 2.030 2.036 qs_init_subsys 1 2.0 0.001 0.001 1.971 1.971 qs_env_setup 1 3.0 0.000 0.000 1.962 1.963 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.962 1.963 pw_env_rebuild 1 5.0 0.000 0.000 1.962 1.963 pw_grid_setup 4 6.0 0.000 0.000 1.898 1.899 multiply_cannon_sync_h2d 4278 15.6 1.796 1.871 1.796 1.871 qs_create_task_list 11 7.9 0.000 0.000 1.805 1.869 generate_qs_task_list 11 8.9 0.922 0.929 1.804 1.869 pw_grid_setup_internal 4 7.0 0.020 0.020 1.866 1.867 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.853 1.855 qs_ot_get_p 119 10.6 0.001 0.001 1.808 1.808 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.796 1.797 dbcsr_to_fm_plan_create 13 12.8 1.443 1.482 1.605 1.612 pw_grid_sort 4 8.0 1.137 1.143 1.538 1.544 dbcsr_special_finalize 6417 15.6 0.035 0.036 1.468 1.475 dbcsr_complete_redistribute 299 11.7 0.543 0.552 1.321 1.455 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.440 1.442 dbcsr_merge_single_wm 4278 16.6 0.131 0.133 1.353 1.359 integrate_v_core_rspace 11 7.9 0.120 0.121 1.324 1.324 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.278 1.313 cp_fm_cholesky_invert 13 10.8 1.257 1.257 1.257 1.257 mp_sum_d 3883 11.6 1.054 1.256 1.054 1.256 jit_kernel_multiply 12 15.1 1.198 1.253 1.198 1.253 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.114 1.253 calculate_first_density_matrix 1 7.0 0.000 0.000 1.158 1.158 mp_sum_l 6448 13.6 0.758 1.133 0.758 1.133 pw_scale 585 11.9 1.080 1.086 1.080 1.086 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.944 0.946 dbcsr_sort_data 4278 17.6 0.932 0.939 0.932 0.939 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.888 0.912 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=907.38, 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=350.403, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=146.522, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.345, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.368, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.129, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.613, 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 0.024 0.025 87.747 87.749 qs_energies 1 2.0 0.001 0.001 86.344 86.345 scf_env_do_scf 1 3.0 0.000 0.000 85.306 85.307 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 85.305 85.307 qs_scf_new_mos_kp 10 5.0 0.000 0.000 82.819 82.887 do_general_diag_kp 10 6.0 33.833 33.853 82.818 82.887 cp_cfm_geeig_local 15024 7.0 30.680 30.739 30.680 30.739 kpoint_density_transform 10 7.0 0.014 0.015 16.883 16.887 kpoint_density_transform_regul 10 8.0 0.152 0.155 16.855 16.855 kp_density_fft 10 9.0 1.889 1.906 13.319 13.320 k_grid_to_cell_fft 910 10.0 2.607 2.677 9.426 9.587 fft3d_s 28881 11.0 6.792 6.879 6.821 6.911 mp_alltoall_z11v 910 10.0 2.004 2.181 2.004 2.181 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.850 1.919 rebuild_ks_matrix 10 6.0 0.000 0.000 1.717 1.786 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.717 1.786 copy_fm_to_dbcsr 8860 9.0 0.048 0.049 1.755 1.772 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=87.747, 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=11.831000000000003, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.833, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.68, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.792, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.607, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=2.004, 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 0.020 98.805 98.805 qs_energies 1 2.0 0.000 0.000 98.483 98.485 mp2_main 1 3.0 0.000 0.000 92.057 92.059 mp2_gpw_main 1 4.0 0.104 0.105 90.323 90.326 rpa_ri_compute_en 1 5.0 0.000 0.000 84.495 84.498 rpa_num_int 1 6.0 0.001 0.001 84.486 84.490 compute_mat_P_omega 1 7.0 0.001 0.002 66.807 66.815 compute_mat_P_omega_contract 10 8.0 8.746 8.831 66.491 66.493 dbt_total 2336 9.6 0.021 0.021 59.584 59.585 dbt_contract 787 11.0 0.434 0.436 38.647 38.648 dbt_tas_total 1149 12.2 0.124 0.125 36.500 36.500 dbt_tas_multiply 807 12.1 0.003 0.003 35.816 35.818 dbt_tas_dbm 807 14.1 0.006 0.006 28.131 28.131 dbm_multiply 807 16.1 26.951 27.592 26.951 27.592 compute_mat_P_omega_calc_M_occ 250 9.0 8.744 8.828 23.753 23.753 dbt_copy 1107 10.7 0.066 0.066 21.599 21.774 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.437 19.105 dbt_reshape 594 11.8 0.019 0.019 13.126 13.217 compute_QP_energies 1 7.0 0.000 0.000 11.891 11.891 compute_self_energy_cubic_gw 1 8.0 0.143 0.146 11.890 11.890 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 11.333 11.333 dbt_tas_reserve_blocks_index 2761 14.4 0.517 0.519 9.002 9.089 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.892 8.892 dbm_reserve_blocks 3129 15.3 8.776 8.866 8.776 8.866 dbt_tas_mm_2 251 15.0 0.003 0.003 7.549 7.549 dbt_reserve_blocks_index 1842 13.1 0.237 0.240 7.178 7.222 dbt_reserve_blocks_index_array 1784 12.2 0.008 0.008 6.983 7.009 contract_cubic_gw 21 9.0 0.000 0.000 6.100 6.100 scf_env_do_scf 1 3.0 0.000 0.000 5.889 5.889 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.889 5.889 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.714 5.714 exchange_matrix_buffers 595 12.8 1.806 1.824 4.964 4.966 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.565 4.580 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.505 4.538 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.409 4.418 dbt_tas_copy 511 11.5 2.437 2.439 4.313 4.363 multiply_cannon 30 9.1 0.010 0.012 4.314 4.344 multiply_cannon_loop 30 10.1 0.004 0.005 4.259 4.290 multiply_cannon_multrec 60 11.1 0.250 0.253 3.685 3.701 mp_waitall_1 1493 13.0 3.296 3.296 3.296 3.296 dbcsr_mm_accdrv_process 328 12.3 1.084 1.442 3.161 3.172 qs_scf_new_mos 17 5.0 0.000 0.000 3.074 3.099 mp_sync 8688 11.6 2.454 2.992 2.454 2.992 dbt_split_copyback 70 10.6 1.120 1.198 2.705 2.766 dbt_reshape_reserve 594 12.8 0.004 0.004 2.594 2.658 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.423 2.429 jit_kernel_multiply 13 11.9 2.070 2.417 2.070 2.417 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.269 0.271 2.223 2.362 convert_to_new_pgrid 2421 14.1 0.035 0.036 2.350 2.358 dbm_copy 1614 15.1 2.315 2.324 2.315 2.324 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.319 2.321 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.287 2.288 rebuild_ks_matrix 17 6.0 0.000 0.000 2.282 2.283 build_3c_integrals 5 6.0 1.479 1.513 2.057 2.196 dbt_reshape_unpack 594 12.8 2.013 2.031 2.013 2.031 compute_W_cubic_GW 10 7.0 0.001 0.001 1.991 1.994 dbt_tas_reserve_blocks_templat 551 12.6 0.066 0.067 1.936 1.984 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=98.805, 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=42.29200000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.951, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.776, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.746, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.744, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.296, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.030 190.843 190.843 qs_forces 1 2.0 0.000 0.000 190.395 190.396 rebuild_ks_matrix 7 6.6 0.000 0.000 186.174 186.175 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 186.174 186.175 hfx_ks_matrix 7 8.6 0.000 0.000 182.264 182.264 dbt_total 849 11.0 0.010 0.010 118.461 118.461 hfx_ri_update_ks 7 9.6 0.000 0.000 102.862 102.862 hfx_ri_update_ks_Pmat 7 10.6 31.987 32.139 102.858 102.858 qs_energies 1 3.0 0.000 0.000 99.521 99.521 scf_env_do_scf 1 4.0 0.000 0.000 97.595 97.595 qs_ks_update_qs_env 8 6.0 0.000 0.000 95.357 95.357 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 90.821 90.822 hfx_ri_update_forces 1 7.0 1.545 1.549 79.400 79.401 dbt_contract 207 12.4 1.560 1.574 74.236 74.236 dbt_tas_total 369 13.4 0.099 0.100 69.937 69.938 dbt_tas_multiply 216 13.5 0.001 0.001 67.358 67.400 dbt_tas_dbm 216 15.5 0.002 0.002 51.721 51.722 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 49.799 49.799 dbm_multiply 216 17.5 48.468 48.780 48.468 48.780 init_scf_loop 2 5.0 0.000 0.000 47.795 47.795 hfx_ri_forces_Pmat_3c 1 8.0 5.235 5.289 46.536 46.646 dbt_copy 423 11.8 0.045 0.046 39.277 39.462 precalc_derivatives 1 8.0 2.373 2.385 26.450 26.450 dbt_reshape 175 13.2 0.009 0.009 24.756 24.886 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 22.164 22.164 dbt_tas_mm_2 91 16.5 0.001 0.001 21.469 21.469 dbt_tas_reserve_blocks_index 1170 15.4 1.569 1.573 17.143 17.161 dbm_reserve_blocks 1338 16.2 16.237 16.250 16.237 16.250 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.041 16.041 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.665 15.965 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.979 14.979 build_3c_derivatives 3 9.0 2.961 3.028 14.582 14.593 dbt_reserve_blocks_index 736 14.4 0.550 0.558 13.251 13.298 dbt_reserve_blocks_index_array 706 13.4 0.005 0.006 12.947 13.003 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.007 12.140 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 8.811 8.811 dbt_tas_copy 248 12.5 4.493 4.527 8.689 8.773 mp_sync 2901 12.8 7.733 8.412 7.733 8.412 dbt_reshape_pack_perm 131 14.2 6.355 6.391 6.355 6.391 exchange_matrix_buffers 175 14.2 2.679 2.750 6.131 6.189 dbt_reshape_reserve 175 14.2 0.002 0.002 5.943 6.022 dbt_crop 219 13.5 4.073 4.074 5.909 5.971 dbt_tas_replicate 168 15.1 2.539 2.627 5.853 5.885 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.154 5.154 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.602 4.669 mp_waitall_2 672 17.2 4.591 4.658 4.591 4.658 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.465 4.467 dbt_reshape_unpack 175 14.2 4.405 4.418 4.405 4.418 dbt_tas_reserve_blocks_templat 266 13.6 0.115 0.118 4.259 4.313 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.270 4.286 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.337 2.358 3.954 3.975 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=190.843, 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=80.06299999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.468, 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=31.987, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.237, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=7.733, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape_pack_perm", label="dbt_reshape_pack_perm", y=6.355, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 102.117 102.118 qs_energies 1 2.0 0.000 0.000 101.922 101.923 mp2_main 1 3.0 0.000 0.000 94.776 94.776 mp2_gpw_main 1 4.0 0.001 0.001 94.286 94.286 mp2_ri_gpw_compute_in 1 5.0 0.580 0.581 50.119 50.129 mp2_ri_gpw_compute_en 1 5.0 0.093 0.094 44.100 44.111 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 41.956 41.967 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.860 12.883 41.382 41.384 dbcsr_multiply_generic 2666 8.0 0.152 0.152 22.369 22.723 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.439 21.794 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.731 0.737 16.515 16.639 local_gemm 1040 8.0 15.783 15.903 15.783 15.903 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 15.496 15.829 make_m2s 5332 9.0 0.054 0.055 12.564 12.806 make_images 5332 10.0 2.171 2.186 12.381 12.619 multiply_cannon 2666 9.0 0.396 0.404 9.150 9.750 make_images_data 5332 11.0 0.066 0.067 8.543 8.777 hybrid_alltoall_any 5332 12.0 8.348 8.576 8.374 8.606 multiply_cannon_loop 2666 10.0 0.200 0.204 7.975 8.502 fft_wrap_pw1pw2 26668 10.4 0.137 0.139 7.621 7.933 get_2c_integrals 1 6.0 0.004 0.005 7.562 7.580 integrate_v_rspace 1338 8.0 0.579 0.581 7.308 7.393 collocate_function 1328 8.0 5.004 5.046 7.042 7.287 compute_2c_integrals 1 7.0 0.008 0.008 6.986 6.988 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 6.807 6.815 mp2_eri_2c_integrate_gpw 1 9.0 2.106 2.109 6.784 6.792 scf_env_do_scf 1 3.0 0.000 0.000 6.176 6.177 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.175 6.177 mp2_ri_gpw_compute_en_comm 221 7.0 1.033 1.034 5.886 6.101 grid_integrate_task_list 1338 9.0 5.416 5.490 5.416 5.490 mp2_ri_gpw_compute_en_ener 1040 7.0 5.010 5.078 5.010 5.078 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.303 3.311 4.768 4.773 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.021 4.415 4.715 multiply_cannon_multrec 2676 11.0 2.119 2.603 4.214 4.709 qs_scf_new_mos 10 5.0 0.000 0.000 4.530 4.534 mp_sendrecv_dm3 442 8.0 3.872 4.083 3.872 4.083 pw_gpu_r3dc1d_3d 13282 12.2 3.697 3.975 3.697 3.975 eigensolver 11 5.8 0.001 0.001 3.386 3.390 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.696 2.696 cp_fm_diag_elpa_base 11 7.8 2.610 2.628 2.694 2.694 pw_gpu_c1dr3d_3d 13280 12.7 2.660 2.689 2.660 2.689 potential_pw2rs 2666 10.0 0.097 0.097 2.645 2.682 replicate_iaK_2intgroup 1 6.0 2.173 2.177 2.315 2.320 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.290 2.297 collocate_single_gaussian 1328 10.0 0.095 0.096 2.208 2.233 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.115 2.148 fill_local_i_aL 884 7.5 2.093 2.095 2.093 2.095 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.117, 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=54.7, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.783, 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=12.86, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.348, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.416, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.01, 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 0.098 0.102 175.404 175.405 qs_energies 1 2.0 0.000 0.000 174.301 174.301 scf_env_do_scf 1 3.0 0.000 0.000 161.193 161.194 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 161.193 161.194 qs_ks_update_qs_env 15 5.0 0.000 0.000 83.304 83.331 rebuild_ks_matrix 15 6.0 0.000 0.000 83.184 83.211 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 83.184 83.211 fft_wrap_pw1pw2 1071 10.6 0.025 0.025 52.314 52.350 qs_scf_new_mos 15 5.0 0.001 0.001 48.838 48.877 eigensolver 15 6.0 0.002 0.002 44.149 44.221 sum_up_and_integrate 15 8.0 0.001 0.001 41.239 41.239 integrate_v_rspace 15 9.0 0.029 0.030 41.215 41.215 qs_vxc_create 15 8.0 0.162 0.167 40.497 40.528 grid_integrate_task_list 15 10.0 34.127 34.153 34.127 34.153 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.793 28.793 calculate_rho_elec 16 6.0 0.174 0.174 28.793 28.793 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.993 26.998 cp_fm_diag_elpa_base 15 8.0 25.210 25.776 26.988 26.988 fft_wrap_pw1pw2_150 735 11.9 0.004 0.004 26.370 26.372 calculate_vxc_nlvdw 15 9.0 1.059 1.069 26.240 26.240 pw_gpu_c1dr3d_3d_ps 555 12.7 5.372 5.435 26.172 26.213 pw_gpu_r3dc1d_3d_ps 516 12.6 5.987 6.021 26.111 26.117 grid_collocate_task_list 16 7.0 17.397 17.401 17.397 17.401 cp_fm_cholesky_restore 45 7.0 15.275 15.985 15.275 15.985 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.258 14.301 vdW_theta_forward 15 10.0 0.571 0.572 11.712 11.721 density_rs2pw 16 7.0 0.001 0.001 11.212 11.218 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.643 9.643 vdW_theta_inverse 15 10.0 0.380 0.381 9.458 9.459 mp_alltoall_z22v 1071 14.6 8.778 8.796 8.778 8.796 pw_gpu_ffc 555 13.7 8.687 8.689 8.687 8.689 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.378 8.442 pw_gpu_cff 516 13.6 8.328 8.369 8.328 8.369 xc_vxc_pw_create 15 9.0 0.174 0.175 7.581 7.585 potential_pw2rs 15 10.0 0.006 0.006 7.058 7.085 pw_gpu_fg 516 13.6 6.757 6.764 6.757 6.764 pw_gpu_sf 555 13.7 6.551 6.552 6.551 6.552 x_to_yz 555 13.7 0.889 0.895 5.530 5.550 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.252 5.258 yz_to_x 516 13.6 0.845 0.847 4.983 4.988 prepare_nlvdw_density 15 9.0 0.071 0.071 4.923 4.924 xc_pw_derive 90 11.0 0.001 0.001 4.862 4.879 cp_fm_uplo_to_full 30 8.0 3.656 4.855 3.656 4.855 build_core_ppnl 1 5.0 4.672 4.700 4.672 4.700 xc_rho_set_and_dset_create 15 10.0 0.123 0.126 4.108 4.122 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=175.404, 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=74.61699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.127, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.21, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.397, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.275, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=8.778, 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 1.922 1.944 153.392 153.392 qs_energies 1 2.0 0.000 0.000 151.362 151.362 ls_scf 1 3.0 0.000 0.000 144.537 144.537 ls_scf_main 1 4.0 0.000 0.001 133.609 133.609 density_matrix_trs4 5 5.0 0.003 0.003 105.882 105.900 dbcsr_multiply_generic 95 6.2 0.156 0.156 94.191 94.244 multiply_cannon 95 7.2 1.946 2.225 66.044 66.104 multiply_cannon_loop 95 8.2 0.160 0.161 55.387 55.406 multiply_cannon_multrec 190 9.2 42.292 42.399 47.321 47.486 ls_scf_dm_to_ks 5 5.0 0.000 0.000 25.847 25.873 make_m2s 190 7.2 0.014 0.014 23.612 23.671 make_images 190 8.2 5.176 5.347 23.096 23.158 matrix_ls_to_qs 5 6.0 0.000 0.000 17.196 17.255 dbcsr_complete_redistribute 11 7.5 10.523 10.524 14.776 14.831 matrix_decluster 5 7.0 0.000 0.000 13.455 13.519 arnoldi_extremal 6 6.2 0.000 0.000 10.845 10.845 arnoldi_normal_ev 6 7.2 0.005 0.005 10.845 10.845 build_subspace 12 8.2 0.030 0.030 10.623 10.623 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.420 10.453 rebuild_ks_matrix 6 7.2 0.000 0.000 10.262 10.263 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.262 10.263 make_images_data 190 9.2 0.005 0.005 9.750 9.981 build_dftb_coulomb 6 9.2 0.778 0.780 9.969 9.971 dbcsr_matrix_vector_mult 310 9.0 0.068 0.068 9.584 9.644 hybrid_alltoall_any 201 10.0 6.472 6.480 9.390 9.617 ls_scf_init_scf 1 4.0 0.000 0.000 9.260 9.260 dbcsr_matrix_vector_mult_local 310 10.0 9.095 9.157 9.099 9.160 tb_ewald_overlap 6 10.2 8.958 9.015 8.958 9.015 calculate_norms 380 9.2 7.493 7.677 7.493 7.677 dbcsr_finalize 277 7.6 0.102 0.107 7.337 7.462 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.457 7.459 dbcsr_merge_all 247 8.6 1.385 1.503 6.712 6.832 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.766 6.767 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.735 6.735 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.190 6.234 build_neighbor_lists_sab_tbe 1 5.0 6.016 6.054 6.016 6.054 dbcsr_special_finalize 285 9.2 0.005 0.005 4.649 4.654 dbcsr_copy 443 8.0 0.872 0.901 4.623 4.648 setup_rec_index_2d 190 8.2 4.622 4.628 4.622 4.628 dbcsr_sort_indices 643 10.1 4.434 4.442 4.434 4.442 dbcsr_data_new 3509 9.3 4.103 4.353 4.103 4.353 dbcsr_add_d 130 6.0 0.001 0.001 4.222 4.333 dbcsr_add_anytype 130 7.0 1.809 1.811 4.221 4.332 dbcsr_mm_accdrv_process 8119 10.0 0.400 0.462 3.999 4.036 dbcsr_copy_into_existing 5 8.0 3.740 3.745 3.740 3.745 dbcsr_mm_accdrv_process_sort 8119 11.0 3.546 3.574 3.546 3.574 mp_waitall_1 2666 10.6 3.270 3.492 3.270 3.492 tree_to_linear_d 11 10.5 3.413 3.437 3.413 3.437 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.144 3.410 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.143 3.410 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.115 3.381 dbcsr_mm_accdrv_init 95 11.2 0.204 0.220 3.115 3.381 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=153.392, 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=75.03099999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.292, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.523, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.095, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.958, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.493, 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 47.627 47.627 lib_test 1 2.0 0.000 0.000 47.617 47.619 dbcsr_run_tests 3 3.0 0.000 0.000 47.616 47.618 test_multiplies_multiproc 3 4.0 0.001 0.001 36.881 36.934 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.424 28.425 multiply_cannon 9 6.0 0.444 0.536 18.526 19.043 multiply_cannon_loop 9 7.0 0.003 0.003 17.035 17.329 multiply_cannon_multrec 18 8.0 9.013 9.286 15.865 16.157 dbcsr_make_random_matrix 9 4.0 7.447 7.496 10.608 10.661 dbcsr_finalize 27 5.7 0.001 0.001 7.263 7.282 dbcsr_merge_all 18 6.5 3.634 3.649 7.152 7.169 dbcsr_mm_accdrv_process 8199 9.0 0.891 1.032 6.623 6.637 dbcsr_redistribute 9 5.0 3.523 3.534 5.897 5.905 make_m2s 18 6.0 0.001 0.001 5.013 5.019 make_images 18 7.0 0.349 0.350 4.979 4.984 dbcsr_mm_accdrv_process_sort 8199 10.0 4.509 4.527 4.509 4.527 make_images_data 18 8.0 0.000 0.000 2.975 2.975 hybrid_alltoall_any 18 9.0 2.470 2.476 2.934 2.935 mp_alltoall_d11v 27 6.0 2.112 2.116 2.112 2.116 tree_to_linear_d 9 7.0 1.794 1.799 1.794 1.799 dbcsr_data_copy_aa2 18 7.5 1.590 1.591 1.590 1.591 dbcsr_data_release 507 7.7 1.385 1.387 1.385 1.387 jit_kernel_multiply 7 10.0 1.224 1.361 1.224 1.361 mp_sum_l 63 4.8 0.540 1.079 0.540 1.079 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.540 1.079 dbcsr_data_new 354 7.4 0.959 1.075 0.959 1.075 dbcsr_checksum 6 5.0 1.035 1.048 1.048 1.048 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=47.627, 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=19.501, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.013, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.447, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.509, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.634, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.523, 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 0.043 0.045 200.674 200.676 qs_mol_dyn_low 1 2.0 0.004 0.004 199.170 199.206 qs_forces 6 3.8 0.001 0.001 125.455 125.456 qs_energies 6 4.8 0.001 0.001 118.146 118.147 scf_env_do_scf 6 5.8 0.000 0.000 111.394 111.395 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 104.456 104.457 velocity_verlet 5 3.0 0.003 0.003 95.725 95.774 rebuild_ks_matrix 119 8.1 0.000 0.000 85.830 85.830 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 85.830 85.830 qs_ks_update_qs_env 119 7.3 0.001 0.001 80.958 80.959 fft_wrap_pw1pw2 2059 12.4 0.038 0.040 67.971 67.989 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.009 65.173 65.197 qs_vxc_create 119 10.1 0.002 0.002 54.246 54.247 xc_vxc_pw_create 119 11.1 1.475 1.479 54.244 54.246 qmmm_el_coupling 6 3.8 0.000 0.000 38.380 38.406 qmmm_elec_with_gaussian 6 4.8 0.036 0.036 38.374 38.400 xc_pw_derive 714 13.1 0.008 0.008 37.947 37.978 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 36.678 36.986 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.003 10.027 36.549 36.608 qmmm_forces 6 3.8 0.001 0.001 32.316 32.316 qmmm_elec_gaussian_low_G 6 6.8 32.034 32.292 32.034 32.292 qmmm_forces_with_gaussian 6 4.8 0.047 0.048 31.519 31.888 pw_gpu_r3dc1d_3d_ps 964 14.0 9.126 9.146 31.372 31.415 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.145 30.523 xc_rho_set_and_dset_create 119 12.1 2.379 2.393 27.112 27.126 qmmm_forces_gaussian_low_G 6 6.8 25.134 25.435 25.134 25.435 xc_pw_divergence 119 12.1 0.004 0.005 25.283 25.285 qs_rho_update_rho_low 119 7.3 0.001 0.001 22.863 23.086 calculate_rho_elec 119 8.3 1.072 1.075 22.862 23.085 mp_alltoall_z22v 2059 16.4 17.192 17.275 17.192 17.275 density_rs2pw 119 9.3 0.007 0.007 16.660 16.874 sum_up_and_integrate 119 10.1 0.004 0.004 15.881 15.923 integrate_v_rspace 119 11.1 0.018 0.018 15.709 15.753 x_to_yz 1095 15.8 2.160 2.170 11.509 11.530 dbcsr_multiply_generic 2616 12.3 0.093 0.095 10.955 11.092 potential_pw2rs 119 12.1 0.031 0.031 10.058 10.059 multiply_cannon 2616 13.3 0.211 0.213 9.360 9.630 yz_to_x 964 15.0 1.679 1.689 9.521 9.563 multiply_cannon_loop 2616 14.3 0.250 0.256 8.890 9.155 qs_ks_ddapc 119 10.1 0.002 0.002 8.943 8.945 pw_gpu_sf 1095 15.8 8.674 8.679 8.674 8.679 pw_gpu_fg 964 15.0 7.773 7.896 7.773 7.896 qs_scf_new_mos 113 7.2 0.001 0.001 7.099 7.100 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.098 7.099 init_scf_loop 6 6.8 0.000 0.000 6.935 6.935 ot_scf_mini 113 9.2 0.002 0.002 6.815 6.815 multiply_cannon_multrec 5232 15.3 3.120 3.130 6.527 6.572 pw_gpu_ffc 1095 15.8 6.347 6.355 6.347 6.355 grid_integrate_task_list 119 12.1 5.633 5.676 5.633 5.676 grid_collocate_task_list 119 9.3 5.095 5.106 5.095 5.106 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.011 5.088 qmmm_forces_with_gaussian_LG 6 7.8 5.011 5.088 5.011 5.088 xc_functional_eval 238 13.1 0.002 0.002 5.078 5.079 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.905 4.905 pw_gpu_cff 964 15.0 4.886 4.903 4.886 4.903 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.644 4.694 qmmm_elec_with_gaussian_LG 6 7.8 4.644 4.694 4.644 4.694 ot_mini 113 10.2 0.001 0.001 4.598 4.599 init_scf_run 6 5.8 0.000 0.000 4.484 4.484 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.483 4.483 pw_poisson_solve 125 9.9 0.003 0.003 4.474 4.477 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=200.674, 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=107.185, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.034, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.134, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.192, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.003, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.126, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container ee5585721861 ---> 06f6483d55fe Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 139d700dbe37 ---> Removed intermediate container 139d700dbe37 ---> ad5bdb274a3e Step 47/47 : ENTRYPOINT [] ---> Running in fbaeda3bd3d0 ---> Removed intermediate container fbaeda3bd3d0 ---> 730f0448140b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 730f0448140b 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: 2026-10-27 01:23:23+00:00