StartDate: 2026-10-29 00:06:43+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 55939f294176463997b3a9dba4d0fcf358804f8e CommitTime: 2026-10-29 03:39:58 +0800 CommitAuthor: Jan Wilhelm CommitSubject: Add exact RPA diagonalization for molecular GW (#6399) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=55939f294176463997b3a9dba4d0fcf358804f8e 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 495.1MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 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/ ---> Using cache ---> 48369782fed7 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7b9ec264a39b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 6ddbd5305636 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 58c2b13394ed ==================== 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 15.00 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 4.00 seconds. ==================== Installing libvori ==================== wget --tries=5 --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 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 3.00 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 58c2b13394ed ---> 4d33e511a378 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 2d0fd71d15b6 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 10757347b3a3 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 10.00 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 24.00 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 453.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 10757347b3a3 ---> 3266ad4f88bb Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> b6f056fd5aae Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in a02eb39f380f ==================== 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 128.00 seconds. ---> Removed intermediate container a02eb39f380f ---> 31ee1352bb42 Step 33/47 : WORKDIR /opt/cp2k ---> Running in 2d132abc66fa ---> Removed intermediate container 2d132abc66fa ---> 4dc710763159 Step 34/47 : COPY ./src ./src ---> f9869bc9cf01 Step 35/47 : COPY ./data ./data ---> 7cc9251fdebe Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> a540eb98df38 Step 37/47 : COPY ./cmake ./cmake ---> b3095c58e49a Step 38/47 : COPY ./CMakeLists.txt . ---> 4436d9afdfab Step 39/47 : COPY ./CMakePresets.json . ---> 592569769167 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> a77b9d7eb1e7 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 5746740e565f ==================== 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 (11.6s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 5746740e565f ---> 249d3b0eacab Step 42/47 : COPY ./benchmarks ./benchmarks ---> ee9d47d673bb Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 546f2f41aca0 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 231161abd7f1 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in a2127e9c36b7 ============== 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 0.032 0.033 108.742 108.743 qs_mol_dyn_low 1 2.0 0.005 0.005 108.273 108.275 qs_forces 11 3.9 0.002 0.002 108.218 108.218 qs_energies 11 4.9 0.002 0.002 94.532 94.532 scf_env_do_scf 11 5.9 0.001 0.001 77.924 77.925 velocity_verlet 10 3.0 0.002 0.002 67.814 67.833 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.428 65.428 rebuild_ks_matrix 119 8.3 0.001 0.001 28.149 28.150 qs_ks_build_kohn_sham_matrix 119 9.3 0.027 0.027 28.148 28.150 dbcsr_multiply_generic 2319 12.5 0.165 0.166 27.360 27.424 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.623 25.624 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.680 22.693 calculate_rho_elec 119 8.7 0.952 0.955 22.680 22.693 qs_scf_new_mos 108 7.5 0.001 0.001 22.256 22.266 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.255 22.265 ot_scf_mini 108 9.5 0.003 0.003 20.186 20.187 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.395 17.423 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.950 14.960 sum_up_and_integrate 119 10.3 0.005 0.005 14.555 14.604 integrate_v_rspace 119 11.3 0.228 0.228 14.436 14.486 multiply_cannon 2319 13.5 0.378 0.379 13.619 13.649 init_scf_loop 11 6.9 0.001 0.001 12.432 12.432 multiply_cannon_loop 2319 14.5 0.298 0.299 12.398 12.421 make_m2s 4638 13.5 0.049 0.050 11.917 11.921 make_images 4638 14.5 1.257 1.258 11.716 11.720 density_rs2pw 119 9.7 0.009 0.009 11.501 11.631 ot_mini 108 10.5 0.001 0.001 11.613 11.613 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 10.332 10.546 grid_collocate_task_list 119 9.7 10.192 10.286 10.192 10.286 prepare_preconditioner 11 7.9 0.000 0.000 9.029 9.030 make_preconditioner 11 8.9 0.000 0.000 9.029 9.030 pw_gpu_r3dc1d_3d_ps 606 13.1 2.472 2.493 8.917 8.922 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.705 8.705 pw_gpu_c1dr3d_3d_ps 595 14.2 2.328 2.350 8.447 8.479 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.889 8.175 grid_integrate_task_list 119 12.3 7.479 7.528 7.479 7.528 qs_ot_get_derivative 108 11.5 0.002 0.002 7.456 7.457 init_scf_run 11 5.9 0.000 0.000 7.218 7.218 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.217 7.217 make_images_data 4638 15.5 0.062 0.062 6.872 6.879 multiply_cannon_multrec 4638 15.5 2.077 2.087 6.748 6.777 potential_pw2rs 119 12.3 0.038 0.038 6.729 6.730 hybrid_alltoall_any 4638 16.5 5.115 5.132 6.621 6.628 build_core_ppl_forces 11 5.9 5.553 5.714 5.553 5.714 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.587 4.614 mp_alltoall_z22v 1201 15.6 4.530 4.576 4.530 4.576 dbcsr_mm_accdrv_process 9638 16.2 0.682 0.687 4.254 4.269 wfi_extrapolate 11 7.9 0.001 0.001 4.158 4.158 ot_diis_step 108 11.5 0.006 0.007 4.138 4.138 mp_waitall_1 65419 16.9 3.946 3.974 3.946 3.974 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.888 3.889 apply_single 119 13.6 0.001 0.001 3.888 3.888 qs_ot_get_p 119 10.4 0.001 0.001 3.780 3.782 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.656 3.710 copy_dbcsr_to_fm 153 11.3 0.150 0.150 3.677 3.679 calculate_dm_sparse 119 9.5 0.001 0.001 3.599 3.612 transfer_dbcsr_to_fm 11 10.9 0.036 0.043 3.247 3.254 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.131 3.132 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 3.066 3.066 transfer_rs2pw 487 10.6 0.009 0.010 2.904 3.036 multiply_cannon_sync_h2d 4638 15.5 3.011 3.020 3.011 3.020 jit_kernel_multiply 12 16.0 2.909 2.930 2.909 2.930 dbcsr_to_fm_plan_create 11 12.9 2.605 2.674 2.875 2.890 pw_poisson_solve 119 10.3 0.003 0.003 2.879 2.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.860 2.861 yz_to_x 606 14.1 0.500 0.502 2.800 2.831 build_kinetic_matrix_low 22 6.9 2.683 2.713 2.797 2.827 qs_create_task_list 11 7.9 0.000 0.000 2.733 2.811 generate_qs_task_list 11 8.9 1.288 1.298 2.733 2.810 x_to_yz 595 15.2 0.535 0.539 2.765 2.774 cp_fm_cholesky_invert 11 10.9 2.601 2.601 2.601 2.601 transfer_rs2pw_140 130 11.5 1.735 1.757 2.432 2.575 calculate_first_density_matrix 1 7.0 0.000 0.000 2.573 2.573 qs_ot_p2m_diag 50 11.0 0.080 0.081 2.457 2.460 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.380 2.380 dbcsr_special_finalize 6957 15.5 0.045 0.045 2.263 2.269 dbcsr_complete_redistribute 318 12.2 0.800 0.835 1.965 2.245 build_core_ppl 11 7.9 2.223 2.230 2.223 2.230 pw_gpu_fg 606 14.1 2.203 2.213 2.203 2.213 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=108.742, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=75.873, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.192, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.479, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.553, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.115, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.53, 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 0.032 0.034 100.284 100.284 qs_mol_dyn_low 1 2.0 0.005 0.005 99.809 99.812 qs_forces 11 3.9 0.002 0.002 99.757 99.757 qs_energies 11 4.9 0.001 0.001 86.325 86.327 scf_env_do_scf 11 5.9 0.001 0.001 69.211 69.212 velocity_verlet 10 3.0 0.002 0.002 64.567 64.585 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 56.395 56.395 rebuild_ks_matrix 107 8.3 0.001 0.001 25.743 25.745 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 25.743 25.744 dbcsr_multiply_generic 1999 12.5 0.137 0.139 25.336 25.352 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.105 23.106 qs_scf_new_mos 96 7.5 0.001 0.001 20.043 20.051 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.042 20.050 ot_scf_mini 96 9.5 0.003 0.003 18.231 18.232 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.128 18.148 calculate_rho_elec 107 8.7 0.836 0.842 18.128 18.147 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.668 15.698 sum_up_and_integrate 107 10.3 0.004 0.005 13.493 13.517 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.463 13.501 integrate_v_rspace 107 11.3 0.203 0.205 13.397 13.421 init_scf_loop 11 6.9 0.001 0.001 12.749 12.750 multiply_cannon 1999 13.5 0.316 0.318 12.480 12.718 make_m2s 3998 13.5 0.041 0.042 11.273 11.511 make_images 3998 14.5 1.218 1.313 11.101 11.341 multiply_cannon_loop 1999 14.5 0.250 0.250 11.259 11.265 ot_mini 96 10.5 0.001 0.001 10.500 10.502 density_rs2pw 107 9.7 0.007 0.007 10.299 10.416 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.049 10.250 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.574 9.574 prepare_preconditioner 11 7.9 0.000 0.000 9.326 9.341 make_preconditioner 11 8.9 0.000 0.000 9.326 9.341 make_full_inverse_cholesky 11 9.9 0.002 0.002 8.065 8.341 pw_gpu_r3dc1d_3d_ps 546 13.1 2.235 2.278 8.077 8.084 pw_gpu_c1dr3d_3d_ps 535 14.2 2.083 2.111 7.564 7.587 grid_integrate_task_list 107 12.3 7.193 7.219 7.193 7.219 grid_collocate_task_list 107 9.7 6.962 7.047 6.962 7.047 init_scf_run 11 5.9 0.000 0.000 6.865 6.865 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.865 6.865 make_images_data 3998 15.5 0.052 0.052 6.608 6.618 qs_ot_get_derivative 96 11.5 0.001 0.001 6.571 6.573 hybrid_alltoall_any 3998 16.5 4.736 4.959 6.393 6.406 multiply_cannon_multrec 3998 15.5 1.857 1.893 6.253 6.278 potential_pw2rs 107 12.3 0.033 0.034 6.000 6.001 build_core_ppl_forces 11 5.9 5.347 5.511 5.347 5.511 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.676 4.776 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.447 4.499 mp_alltoall_z22v 1081 15.6 4.059 4.150 4.059 4.150 dbcsr_mm_accdrv_process 8494 16.1 0.778 1.244 4.037 4.041 mp_waitall_1 56411 16.9 3.750 3.987 3.750 3.987 ot_diis_step 96 11.5 0.005 0.005 3.911 3.911 wfi_extrapolate 11 7.9 0.001 0.001 3.869 3.869 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.826 3.827 apply_single 107 13.6 0.001 0.001 3.826 3.827 qs_create_task_list 11 7.9 0.000 0.000 3.771 3.814 generate_qs_task_list 11 8.9 1.629 1.737 3.771 3.813 copy_dbcsr_to_fm 147 11.2 0.171 0.189 3.788 3.806 transfer_dbcsr_to_fm 11 10.9 0.061 0.078 3.398 3.433 calculate_dm_sparse 107 9.5 0.001 0.001 3.304 3.312 qs_ot_get_p 107 10.4 0.001 0.001 3.224 3.225 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.174 3.174 jit_kernel_multiply 13 15.9 2.678 3.147 2.678 3.147 dbcsr_to_fm_plan_create 11 12.9 2.682 2.820 2.971 2.986 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.812 2.812 multiply_cannon_sync_h2d 3998 15.5 2.763 2.784 2.763 2.784 build_kinetic_matrix_low 22 6.9 2.641 2.667 2.751 2.777 transfer_rs2pw 439 10.6 0.008 0.008 2.581 2.742 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.642 2.642 yz_to_x 546 14.1 0.435 0.439 2.519 2.569 calculate_first_density_matrix 1 7.0 0.000 0.000 2.536 2.537 cp_fm_cholesky_invert 11 10.9 2.526 2.526 2.526 2.526 pw_poisson_solve 107 10.3 0.003 0.003 2.509 2.516 x_to_yz 535 15.2 0.464 0.468 2.439 2.472 dbcsr_complete_redistribute 306 12.1 0.778 0.825 2.069 2.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.337 2.337 transfer_rs2pw_140 118 11.5 1.528 1.549 2.162 2.333 build_core_ppl 11 7.9 2.144 2.185 2.144 2.185 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.864 2.140 build_overlap_matrix_low 22 6.9 2.016 2.017 2.121 2.124 qs_ot_p2m_diag 44 11.0 0.068 0.070 2.108 2.110 pw_gpu_fg 546 14.1 2.016 2.021 2.016 2.021 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.284, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=71.98700000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.193, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.962, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.347, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.736, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.059, 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 0.051 0.054 248.609 248.611 qs_mol_dyn_low 1 2.0 0.005 0.005 247.820 247.824 qs_forces 11 3.9 0.002 0.002 247.768 247.769 qs_energies 11 4.9 0.001 0.002 212.069 212.072 velocity_verlet 10 3.0 0.002 0.002 195.953 195.969 scf_env_do_scf 11 5.9 0.001 0.002 189.763 189.766 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 164.682 164.683 rebuild_ks_matrix 117 8.5 0.001 0.001 123.029 123.037 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 123.029 123.036 qs_ks_update_qs_env 120 7.8 0.001 0.001 108.999 109.008 fft_wrap_pw1pw2 2000 12.9 0.049 0.050 71.818 71.904 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.018 68.043 qs_vxc_create 117 10.5 0.003 0.003 63.279 63.309 xc_vxc_pw_create 117 11.5 1.565 1.580 63.276 63.307 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.368 62.376 calculate_rho_elec 117 8.9 1.318 1.321 62.367 62.375 sum_up_and_integrate 117 10.5 0.006 0.006 44.932 44.988 integrate_v_rspace 117 11.5 0.141 0.141 44.718 44.774 grid_collocate_task_list 117 9.9 41.867 41.985 41.867 41.985 xc_pw_derive 702 13.5 0.011 0.011 40.105 40.156 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.988 11.101 38.390 38.437 xc_rho_set_and_dset_create 117 12.5 0.972 0.980 34.507 34.559 pw_gpu_r3dc1d_3d_ps 947 14.5 9.814 9.870 33.366 33.404 grid_integrate_task_list 117 12.5 33.251 33.305 33.251 33.305 xc_pw_divergence 117 12.5 0.006 0.006 26.796 26.873 init_scf_loop 14 6.8 0.001 0.001 25.030 25.030 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 20.824 21.216 mp_alltoall_z22v 2000 16.9 19.824 20.290 19.824 20.290 dbcsr_multiply_generic 2077 12.5 0.152 0.153 19.310 19.358 density_rs2pw 117 9.9 0.009 0.009 19.146 19.254 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.474 14.474 qs_scf_new_mos 106 7.8 0.001 0.001 14.050 14.056 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.049 14.055 x_to_yz 1053 16.2 2.616 2.624 13.025 13.221 xc_functional_eval 117 13.5 0.002 0.002 12.777 12.833 pbe_lda_eval 117 14.5 12.775 12.831 12.775 12.831 ot_scf_mini 106 9.8 0.003 0.003 12.589 12.594 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.567 12.567 build_core_ppl_forces 11 5.9 11.491 11.834 11.491 11.834 yz_to_x 947 15.5 1.848 1.858 11.263 11.514 potential_pw2rs 117 12.5 0.061 0.061 11.325 11.326 prepare_preconditioner 14 7.8 0.000 0.000 9.792 9.792 make_preconditioner 14 8.8 0.000 0.000 9.791 9.792 multiply_cannon 2077 13.5 0.321 0.322 9.546 9.549 init_scf_run 11 5.9 0.000 0.000 9.226 9.226 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.226 9.226 multiply_cannon_loop 2077 14.5 0.263 0.265 8.434 8.453 pw_gpu_sf 1053 16.2 8.435 8.444 8.435 8.444 make_m2s 4154 13.5 0.047 0.047 8.164 8.186 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 8.035 8.164 make_images 4154 14.5 1.106 1.115 7.966 7.987 pw_gpu_fg 947 15.5 7.694 7.829 7.694 7.829 ot_mini 106 10.8 0.001 0.001 7.631 7.638 wfi_extrapolate 11 7.9 0.002 0.002 7.142 7.142 build_kinetic_matrix_low 22 6.9 6.205 6.234 6.302 6.332 pw_gpu_ffc 1053 16.2 5.923 5.951 5.923 5.951 build_overlap_matrix_low 22 6.9 5.569 5.594 5.666 5.696 transfer_rs2pw 479 10.8 0.010 0.010 4.741 5.002 qs_ot_get_derivative 106 11.8 0.002 0.002 4.964 4.970 pw_poisson_solve 117 10.5 0.003 0.003 4.896 4.910 make_full_single_inverse 14 9.8 0.002 0.002 4.694 4.696 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.463 4.625 pw_gpu_cff 947 15.5 4.526 4.546 4.526 4.546 multiply_cannon_multrec 4154 15.5 1.820 1.826 4.477 4.482 pw_derive 1053 13.8 4.219 4.259 4.219 4.259 make_images_data 4154 15.5 0.058 0.059 4.256 4.256 transfer_rs2pw_200 128 11.7 2.811 2.812 3.967 4.222 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.086 4.148 hybrid_alltoall_any 4154 16.5 2.953 2.976 4.011 4.011 build_core_ppl 11 7.9 3.608 3.692 3.608 3.692 mp_waitall_1 58635 17.0 3.623 3.654 3.623 3.654 transfer_pw2rs 479 13.4 0.007 0.007 3.221 3.222 arnoldi_generalized_ev 14 10.8 0.000 0.000 3.001 3.002 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.039 2.948 2.950 pw_copy 1755 13.0 2.788 2.801 2.788 2.801 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.743 2.783 gev_build_subspace 23 11.5 0.012 0.012 2.774 2.774 qs_create_task_list 11 7.9 0.000 0.000 2.648 2.721 generate_qs_task_list 11 8.9 1.461 1.492 2.648 2.721 ot_diis_step 106 11.8 0.006 0.006 2.651 2.651 transfer_pw2rs_200 128 14.1 1.651 1.657 2.572 2.572 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.507 2.513 2.514 2.520 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.506 2.510 apply_single 120 13.8 0.001 0.001 2.506 2.509 dbcsr_mm_accdrv_process 9444 16.2 0.976 1.095 2.373 2.383 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.298 2.305 calculate_dm_sparse 117 9.7 0.001 0.001 2.205 2.207 pw_poisson_set 118 11.5 0.005 0.005 2.187 2.201 copy_dbcsr_to_fm 143 10.8 0.089 0.090 2.182 2.191 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.985 1.985 pw_integral_ab_c1d_c1d_gs 117 11.5 1.903 1.908 1.932 1.940 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.793 1.794 qs_ot_get_p 120 10.5 0.001 0.001 1.780 1.781 multiply_cannon_sync_h2d 4154 15.5 1.755 1.763 1.755 1.763 pw_axpy 1170 12.0 1.679 1.685 1.679 1.685 mp_sendrecv_dv 479 12.8 1.399 1.661 1.399 1.661 dbcsr_special_finalize 6231 15.5 0.037 0.038 1.623 1.630 dbcsr_complete_redistribute 309 11.8 0.595 0.608 1.451 1.615 dbcsr_to_fm_plan_create 14 12.8 1.484 1.505 1.608 1.608 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.534 1.537 cp_fm_cholesky_invert 14 10.8 1.515 1.515 1.515 1.515 calculate_rho_core 11 7.9 0.167 0.169 1.382 1.515 dbcsr_merge_single_wm 4154 16.5 0.146 0.146 1.500 1.507 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.249 1.412 multiply_cannon_metrocomm1 4154 15.5 0.014 0.014 1.329 1.329 calculate_first_density_matrix 1 7.0 0.000 0.000 1.221 1.222 mp_sum_d 2909 11.1 0.657 1.185 0.657 1.185 dbcsr_sort_data 4154 17.5 1.064 1.069 1.064 1.069 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.997 0.999 jit_kernel_multiply 10 15.0 0.854 0.963 0.854 0.963 calculate_ecore_overlap 22 5.9 0.001 0.002 0.476 0.940 build_core_ppnl_forces 11 5.9 0.853 0.870 0.853 0.870 grid_create_task_list 11 9.9 0.836 0.866 0.836 0.866 dbcsr_copy 7924 13.4 0.215 0.219 0.848 0.866 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.858 0.859 qs_ot_p2m_diag 19 11.0 0.031 0.032 0.843 0.844 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.634 0.794 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.735 0.756 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.722 0.722 make_images_pack 4154 15.5 0.693 0.700 0.707 0.714 cp_fm_cholesky_decompose 28 10.5 0.706 0.706 0.706 0.706 qs_init_subsys 1 2.0 0.001 0.001 0.694 0.694 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.691 0.691 cp_fm_diag_elpa_base 19 14.0 0.680 0.683 0.690 0.690 qs_env_setup 1 3.0 0.000 0.000 0.684 0.685 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.684 0.685 pw_env_rebuild 1 5.0 0.000 0.000 0.683 0.685 dbcsr_finalize 4569 14.0 0.061 0.062 0.665 0.665 dbcsr_dot_batch 1125 12.2 0.589 0.594 0.660 0.662 pw_grid_setup 4 6.0 0.000 0.000 0.657 0.658 cp_fm_uplo_to_full 47 13.4 0.482 0.649 0.482 0.649 pw_grid_setup_internal 4 7.0 0.008 0.008 0.644 0.645 transfer_rs2pw_70 117 11.9 0.413 0.415 0.602 0.605 dbcsr_copy_into_existing 22 7.9 0.572 0.586 0.572 0.586 dbcsr_merge_all 4154 15.2 0.182 0.182 0.566 0.568 make_basis_sm 14 9.3 0.001 0.001 0.564 0.565 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.562 0.563 pw_zero 585 13.0 0.556 0.558 0.556 0.558 acc_transpose_blocks 4154 15.5 0.021 0.021 0.552 0.556 dbcsr_mm_accdrv_process_sort 9444 17.2 0.544 0.545 0.544 0.545 pw_grid_sort 4 8.0 0.377 0.379 0.509 0.511 mp_alltoall_d11v 1526 13.9 0.497 0.509 0.497 0.509 transfer_pw2rs_70 117 14.5 0.326 0.327 0.503 0.503 dbcsr_sort_indices 10944 16.6 0.447 0.449 0.447 0.449 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.442 0.443 calculate_ptrace_kp 234 9.5 0.002 0.002 0.441 0.443 ot_scf_init 14 7.8 0.002 0.002 0.432 0.435 mp_sum_l 6262 13.5 0.367 0.434 0.367 0.434 parallel_gemm_fm_cosma 96 8.9 0.428 0.428 0.428 0.428 compute_matrix_w 11 5.9 0.000 0.000 0.418 0.421 calculate_w_matrix_ot 11 6.9 0.004 0.004 0.418 0.421 reorthogonalize_vectors 10 9.0 0.000 0.000 0.400 0.400 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.251 0.257 0.382 0.389 mp_alltoall_i22 504 14.0 0.217 0.381 0.217 0.381 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.361 0.365 distribute_tasks 11 9.9 0.334 0.340 0.334 0.340 dbcsr_add_d 1879 13.1 0.003 0.003 0.338 0.339 dbcsr_add_anytype 1879 14.1 0.181 0.183 0.335 0.336 pw_scale 468 12.0 0.317 0.320 0.317 0.320 setup_rec_index_2d 4154 14.5 0.317 0.319 0.317 0.319 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.284 0.285 integrate_v_core_rspace 11 7.9 0.059 0.060 0.281 0.282 dbcsr_mm_multrec_finalize 2077 17.5 0.024 0.025 0.279 0.279 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.272 0.273 pw_multiply_with 117 11.5 0.260 0.263 0.260 0.263 dbcsr_make_untransposed_blocks 2537 13.5 0.246 0.248 0.258 0.260 acc_transpose_blocks_kernels 4154 16.5 0.057 0.057 0.256 0.258 dbcsr_mm_sched_finalize 2077 18.5 0.249 0.251 0.255 0.256 build_core_ppnl 11 7.9 0.249 0.252 0.249 0.252 acc_transpose_blocks_sync 12462 16.5 0.248 0.250 0.248 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.609, 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=129.401, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.867, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.251, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.824, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.775, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=11.491, 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 0.263 0.268 941.194 941.198 qs_mol_dyn_low 1 2.0 0.004 0.004 938.684 938.684 qs_forces 11 3.9 0.002 0.002 938.632 938.636 qs_energies 11 4.9 0.002 0.002 843.162 843.164 scf_env_do_scf 11 5.9 0.001 0.002 803.076 803.078 velocity_verlet 10 3.0 0.002 0.002 748.908 748.929 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 721.762 721.765 rebuild_ks_matrix 117 8.5 0.001 0.001 647.406 647.412 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.028 647.405 647.411 qs_ks_update_qs_env 119 7.8 0.001 0.001 568.492 568.498 fft_wrap_pw1pw2 3053 12.6 0.073 0.074 453.079 458.879 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 434.804 440.480 qs_vxc_create 117 10.5 0.003 0.003 401.893 401.900 xc_vxc_pw_create 117 11.5 4.904 4.906 401.890 401.898 xc_rho_set_and_dset_create 117 12.5 6.235 6.243 264.539 270.312 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.931 129.094 227.970 233.664 qs_rho_update_rho_low 117 7.9 0.001 0.001 232.941 232.947 calculate_rho_elec 234 8.9 7.168 7.179 232.940 232.946 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.125 127.436 225.017 225.122 xc_pw_derive 702 13.5 0.012 0.012 196.670 202.125 sum_up_and_integrate 117 10.5 0.008 0.008 190.046 190.504 integrate_v_rspace 234 11.5 0.275 0.277 189.161 189.620 density_rs2pw 234 9.9 0.020 0.020 171.279 171.636 xc_functional_eval 234 13.5 0.004 0.004 158.288 164.045 libxc_spin_unpolarized_eval 234 14.5 157.772 163.519 158.284 164.041 xc_pw_divergence 117 12.5 0.006 0.006 131.059 136.546 potential_pw2rs 234 12.5 0.292 0.295 101.175 101.523 grid_integrate_task_list 234 12.5 87.710 88.514 87.710 88.514 mp_alltoall_z22v 3053 16.6 80.711 87.271 80.711 87.271 init_scf_loop 13 6.8 0.001 0.001 81.262 81.263 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.360 79.361 yz_to_x 1532 15.1 7.737 7.770 51.175 57.191 grid_collocate_task_list 234 9.9 54.299 54.685 54.299 54.685 x_to_yz 1521 16.1 9.283 9.291 46.556 47.140 transfer_rs2pw 947 10.9 0.020 0.020 37.479 37.917 transfer_rs2pw_400 245 11.8 26.868 27.029 32.714 33.116 pw_gpu_sf 1521 16.1 31.142 31.267 31.142 31.267 transfer_pw2rs 947 13.5 0.016 0.017 30.631 30.632 pw_gpu_fg 1532 15.1 30.441 30.576 30.441 30.576 transfer_pw2rs_400 245 14.3 21.895 22.135 27.241 27.266 init_scf_run 11 5.9 0.000 0.000 25.310 25.310 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.309 25.310 wfi_extrapolate 11 7.9 0.002 0.002 21.526 21.526 pw_gpu_ffc 1521 16.1 20.165 20.209 20.165 20.209 dbcsr_multiply_generic 2139 12.6 0.149 0.149 19.602 20.057 pw_poisson_solve 117 10.5 0.003 0.004 17.904 17.914 pw_gpu_cff 1532 15.1 17.263 17.287 17.263 17.287 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.811 16.102 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.349 14.445 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.280 14.280 qs_scf_new_mos 106 7.8 0.001 0.001 14.036 14.038 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.035 14.038 ot_scf_mini 106 9.8 0.003 0.003 12.571 12.573 pw_derive 1053 13.8 12.299 12.309 12.299 12.309 multiply_cannon 2139 13.6 0.325 0.330 9.658 9.671 pw_copy 2223 13.1 9.240 9.242 9.240 9.242 prepare_preconditioner 13 7.8 0.000 0.000 9.209 9.213 make_preconditioner 13 8.8 0.000 0.000 9.209 9.213 mp_waitall_1 60839 17.0 9.020 9.208 9.020 9.208 pw_integral_ab_c1d_c1d_gs 117 11.5 8.543 8.576 8.748 8.761 multiply_cannon_loop 2139 14.6 0.262 0.262 8.570 8.608 build_core_ppl_forces 11 5.9 7.966 8.221 7.966 8.221 make_m2s 4278 13.6 0.044 0.045 7.865 7.877 mp_sendrecv_dv 947 12.9 7.130 7.720 7.130 7.720 make_images 4278 14.6 1.074 1.086 7.671 7.683 ot_mini 106 10.8 0.001 0.001 7.565 7.568 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.358 7.443 pw_poisson_set 118 11.5 0.006 0.006 6.794 6.803 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.467 6.527 pw_axpy 1638 11.7 6.010 6.018 6.010 6.018 build_kinetic_matrix_low 22 6.9 5.147 5.153 5.236 5.242 calculate_rho_core 11 7.9 0.446 0.446 5.157 5.218 qs_ot_get_derivative 106 11.8 0.001 0.002 4.928 4.931 build_overlap_matrix_low 22 6.9 4.719 4.722 4.800 4.802 multiply_cannon_multrec 4278 15.6 1.839 1.863 4.558 4.568 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.267 4.415 make_full_single_inverse 13 9.8 0.002 0.002 4.336 4.336 make_images_data 4278 15.6 0.054 0.054 4.080 4.100 transfer_rs2pw_140 234 11.9 2.987 3.000 4.018 4.068 hybrid_alltoall_any 4278 16.6 2.822 2.833 3.845 3.866 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.927 2.928 build_core_ppl 11 7.9 2.709 2.777 2.709 2.777 transfer_pw2rs_140 234 14.5 1.735 1.737 2.731 2.751 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.741 2.741 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.038 2.693 2.693 ot_diis_step 106 11.8 0.006 0.006 2.621 2.621 gev_build_subspace 22 11.5 0.011 0.011 2.534 2.534 dbcsr_mm_accdrv_process 9536 16.3 0.845 1.346 2.434 2.451 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.429 2.440 apply_single 119 13.8 0.001 0.001 2.429 2.440 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.336 2.341 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.315 2.322 2.321 2.328 copy_dbcsr_to_fm 138 10.8 0.083 0.085 2.241 2.252 calculate_dm_sparse 117 9.7 0.001 0.001 2.210 2.211 pw_zero 702 12.6 2.161 2.169 2.161 2.169 qs_init_subsys 1 2.0 0.001 0.001 2.149 2.149 qs_env_setup 1 3.0 0.000 0.000 2.139 2.141 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.139 2.140 pw_env_rebuild 1 5.0 0.000 0.000 2.139 2.140 mp_sum_d 2962 11.0 1.311 2.126 1.311 2.126 qs_create_task_list 11 7.9 0.000 0.000 1.960 2.108 generate_qs_task_list 11 8.9 1.039 1.145 1.960 2.108 pw_grid_setup 4 6.0 0.000 0.000 2.068 2.069 pw_grid_setup_internal 4 7.0 0.021 0.021 2.034 2.035 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.970 1.972 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.863 1.864 qs_ot_get_p 119 10.6 0.001 0.001 1.850 1.857 multiply_cannon_sync_h2d 4278 15.6 1.793 1.798 1.793 1.798 pw_grid_sort 4 8.0 1.227 1.232 1.675 1.685 dbcsr_to_fm_plan_create 13 12.8 1.514 1.537 1.668 1.677 jit_kernel_multiply 13 15.1 1.042 1.557 1.042 1.557 dbcsr_special_finalize 6417 15.6 0.035 0.036 1.547 1.551 dbcsr_complete_redistribute 299 11.7 0.590 0.596 1.390 1.541 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.526 1.531 dbcsr_merge_single_wm 4278 16.6 0.138 0.140 1.428 1.431 multiply_cannon_metrocomm1 4278 15.6 0.013 0.014 1.344 1.391 integrate_v_core_rspace 11 7.9 0.128 0.133 1.378 1.385 mp_sum_l 6448 13.6 0.873 1.355 0.873 1.355 cp_fm_cholesky_invert 13 10.8 1.353 1.354 1.353 1.354 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.185 1.335 calculate_first_density_matrix 1 7.0 0.000 0.000 1.243 1.243 pw_scale 585 11.9 1.116 1.119 1.116 1.119 dbcsr_sort_data 4278 17.6 1.006 1.007 1.006 1.007 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.992 0.993 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.926 0.954 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=941.194, 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=358.94499999999994, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=157.772, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.931, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.125, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.71, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=80.711, 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 0.025 0.026 89.873 89.873 qs_energies 1 2.0 0.001 0.001 88.503 88.504 scf_env_do_scf 1 3.0 0.000 0.000 87.478 87.479 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 87.478 87.479 qs_scf_new_mos_kp 10 5.0 0.000 0.000 85.055 85.127 do_general_diag_kp 10 6.0 34.430 34.549 85.055 85.127 cp_cfm_geeig_local 15074 7.0 31.692 31.762 31.692 31.762 kpoint_density_transform 10 7.0 0.013 0.014 17.380 17.391 kpoint_density_transform_regul 10 8.0 0.155 0.161 17.353 17.353 kp_density_fft 10 9.0 2.075 2.084 13.768 13.768 k_grid_to_cell_fft 910 10.0 2.741 2.768 9.668 9.676 fft3d_s 28881 11.0 6.901 6.935 6.928 6.962 mp_alltoall_z11v 910 10.0 2.025 2.042 2.025 2.042 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.781 1.854 rebuild_ks_matrix 10 6.0 0.000 0.000 1.726 1.799 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.726 1.799 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.873, 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=12.034000000000006, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.43, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.692, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.901, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.741, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.075, 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 0.020 0.022 92.809 92.810 qs_energies 1 2.0 0.000 0.000 92.471 92.473 mp2_main 1 3.0 0.000 0.000 85.736 85.739 mp2_gpw_main 1 4.0 0.102 0.103 84.023 84.026 rpa_ri_compute_en 1 5.0 0.000 0.000 78.080 78.084 rpa_num_int 1 6.0 0.001 0.001 78.071 78.075 compute_mat_P_omega 1 7.0 0.002 0.002 60.889 60.893 compute_mat_P_omega_contract 10 8.0 8.789 8.864 60.612 60.632 dbt_total 2336 9.6 0.022 0.022 53.176 53.177 dbt_contract 787 11.0 0.419 0.419 33.498 33.503 dbt_tas_total 1149 12.2 0.125 0.125 31.281 31.281 dbt_tas_multiply 807 12.1 0.003 0.003 30.651 30.653 dbt_tas_dbm 807 14.1 0.006 0.006 22.988 22.988 dbm_multiply 807 16.1 22.518 22.614 22.518 22.614 compute_mat_P_omega_calc_M_occ 250 9.0 8.793 8.869 20.961 20.961 dbt_copy 1107 10.7 0.067 0.067 20.523 20.617 dbt_tas_mm_1N 524 15.1 0.003 0.003 13.869 13.897 dbt_reshape 594 11.8 0.018 0.018 12.691 12.776 compute_QP_energies 1 7.0 0.000 0.000 11.156 11.156 compute_self_energy_cubic_gw 1 8.0 0.143 0.145 11.156 11.156 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.119 9.119 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 8.747 8.747 dbt_tas_mm_2 251 15.0 0.003 0.003 7.742 7.743 dbt_tas_reserve_blocks_index 2761 14.4 0.476 0.479 7.592 7.674 dbm_reserve_blocks 3129 15.3 7.235 7.310 7.235 7.310 scf_env_do_scf 1 3.0 0.000 0.000 6.171 6.171 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.171 6.171 dbt_reserve_blocks_index 1842 13.1 0.230 0.231 6.058 6.164 contract_cubic_gw 21 9.0 0.000 0.000 6.042 6.042 dbt_reserve_blocks_index_array 1784 12.2 0.008 0.008 5.857 5.941 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.829 5.830 exchange_matrix_buffers 595 12.8 1.809 1.834 5.110 5.138 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.618 4.656 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.436 4.459 multiply_cannon 30 9.1 0.012 0.012 4.423 4.458 multiply_cannon_loop 30 10.1 0.004 0.005 4.365 4.400 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.244 4.255 dbt_tas_copy 511 11.5 2.421 2.469 4.129 4.155 multiply_cannon_multrec 60 11.1 0.247 0.249 3.794 3.801 mp_waitall_1 1493 13.0 3.421 3.468 3.421 3.468 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.263 3.281 qs_scf_new_mos 17 5.0 0.000 0.000 3.226 3.254 jit_kernel_multiply 17 11.6 3.233 3.250 3.233 3.250 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.529 2.538 dbt_split_copyback 70 10.6 1.056 1.056 2.514 2.517 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.409 2.443 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.417 2.418 dbm_copy 1614 15.1 2.374 2.408 2.374 2.408 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.290 0.293 2.237 2.403 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.382 2.384 rebuild_ks_matrix 17 6.0 0.000 0.000 2.377 2.378 build_3c_integrals 5 6.0 1.528 1.555 2.132 2.298 dbt_reshape_reserve 594 12.8 0.003 0.003 2.065 2.121 compute_W_cubic_GW 10 7.0 0.001 0.001 1.988 1.991 mp_sync 8688 11.6 1.626 1.929 1.626 1.929 dbt_reshape_unpack 594 12.8 1.928 1.928 1.928 1.928 rpa_num_int_RPA_matrix_operati 10 7.0 0.001 0.002 1.922 1.922 dbt_change_pgrid 4 12.0 0.002 0.002 1.903 1.909 dbt_reshape_pack_perm 278 12.9 1.872 1.891 1.872 1.891 calculate_dm_sparse 17 6.0 0.000 0.000 1.839 1.871 cp_dbcsr_plus_fm_fm_t 17 7.0 0.000 0.000 1.838 1.870 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=92.809, 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=42.053, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=22.518, 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=8.793, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.789, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=7.235, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.421, 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 0.029 0.029 181.662 181.664 qs_forces 1 2.0 0.000 0.000 181.213 181.214 rebuild_ks_matrix 7 6.6 0.000 0.000 176.974 176.975 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 176.974 176.975 hfx_ks_matrix 7 8.6 0.000 0.000 173.203 173.203 dbt_total 849 11.0 0.010 0.010 108.383 108.384 hfx_ri_update_ks 7 9.6 0.000 0.000 94.055 94.056 hfx_ri_update_ks_Pmat 7 10.6 30.872 30.886 94.051 94.052 qs_energies 1 3.0 0.000 0.000 91.536 91.536 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 89.625 89.625 scf_env_do_scf 1 4.0 0.000 0.000 89.581 89.582 qs_ks_update_qs_env 8 6.0 0.000 0.000 87.354 87.354 hfx_ri_update_forces 1 7.0 1.446 1.448 79.145 79.146 dbt_contract 207 12.4 1.479 1.484 63.603 63.604 dbt_tas_total 369 13.4 0.101 0.101 59.958 59.959 dbt_tas_multiply 216 13.5 0.001 0.001 57.151 57.245 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 46.351 46.352 hfx_ri_forces_Pmat_3c 1 8.0 5.636 5.758 44.226 44.337 init_scf_loop 2 5.0 0.000 0.000 43.229 43.229 dbt_tas_dbm 216 15.5 0.002 0.002 40.952 40.952 dbt_copy 423 11.8 0.047 0.047 39.273 39.604 dbm_multiply 216 17.5 38.101 38.176 38.101 38.176 precalc_derivatives 1 8.0 2.674 2.684 28.916 28.916 dbt_reshape 175 13.2 0.009 0.009 24.443 24.548 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 17.592 17.592 dbt_tas_mm_2 91 16.5 0.001 0.001 16.104 16.104 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.764 15.764 build_3c_derivatives 3 9.0 3.291 3.533 15.157 15.179 dbt_tas_reserve_blocks_index 1170 15.4 1.383 1.383 14.889 15.005 dbm_reserve_blocks 1338 16.2 13.839 13.957 13.839 13.957 dbt_tas_mm_3T 77 17.1 0.001 0.001 13.105 13.412 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 12.785 12.785 dbt_reserve_blocks_index 736 14.4 0.566 0.568 11.133 11.315 dbt_reserve_blocks_index_array 706 13.4 0.006 0.006 10.917 11.102 mp_sync 2901 12.8 8.298 9.470 8.298 9.470 dbt_tas_mm_3N 37 15.4 0.000 0.000 9.367 9.430 dbt_tas_copy 248 12.5 4.389 4.547 8.600 8.827 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 8.097 8.097 dbt_reshape_pack_perm 131 14.2 6.804 6.913 6.804 6.913 exchange_matrix_buffers 175 14.2 2.732 2.755 6.580 6.624 dbt_tas_replicate 168 15.1 2.579 2.701 6.042 6.050 dbt_crop 219 13.5 3.933 3.941 5.534 5.667 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 5.078 5.144 mp_waitall_2 672 17.2 5.067 5.133 5.067 5.133 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 4.980 4.980 dbt_reshape_reserve 175 14.2 0.002 0.002 4.641 4.659 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.348 4.351 dbt_reshape_unpack 175 14.2 4.265 4.327 4.265 4.327 dbt_tas_reserve_blocks_templat 266 13.6 0.113 0.116 4.261 4.326 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.479 2.524 4.048 4.093 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.033 4.087 mp_waitall_1 4680 15.2 3.973 4.048 3.973 4.048 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=181.662, 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=83.748, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=38.101, 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=30.872, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=13.839, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=8.298, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape_pack_perm", label="dbt_reshape_pack_perm", y=6.804, 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 0.014 102.391 102.392 qs_energies 1 2.0 0.000 0.000 102.189 102.190 mp2_main 1 3.0 0.000 0.000 94.930 94.931 mp2_gpw_main 1 4.0 0.001 0.001 94.424 94.425 mp2_ri_gpw_compute_in 1 5.0 0.575 0.577 50.544 50.569 mp2_ri_gpw_compute_en 1 5.0 0.091 0.091 43.820 43.846 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 41.998 42.021 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.845 12.845 41.109 41.110 dbcsr_multiply_generic 2666 8.0 0.154 0.155 22.586 22.813 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.627 21.854 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.726 0.730 16.423 16.461 local_gemm 1040 8.0 15.697 15.731 15.697 15.731 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.018 15.389 15.606 make_m2s 5332 9.0 0.052 0.053 12.827 12.943 make_images 5332 10.0 2.300 2.325 12.639 12.752 multiply_cannon 2666 9.0 0.395 0.399 9.107 9.450 make_images_data 5332 11.0 0.065 0.066 8.658 8.739 hybrid_alltoall_any 5332 12.0 8.465 8.545 8.491 8.570 multiply_cannon_loop 2666 10.0 0.194 0.195 7.982 8.320 fft_wrap_pw1pw2 26668 10.4 0.144 0.146 8.037 8.156 get_2c_integrals 1 6.0 0.005 0.005 7.964 7.971 integrate_v_rspace 1338 8.0 0.595 0.604 7.339 7.428 compute_2c_integrals 1 7.0 0.008 0.008 7.371 7.372 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 7.195 7.199 mp2_eri_2c_integrate_gpw 1 9.0 2.045 2.045 7.172 7.175 collocate_function 1328 8.0 4.956 4.968 6.988 7.106 scf_env_do_scf 1 3.0 0.000 0.000 6.282 6.284 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.282 6.283 mp2_ri_gpw_compute_en_comm 221 7.0 1.022 1.031 5.691 5.794 grid_integrate_task_list 1338 9.0 5.431 5.487 5.431 5.487 mp2_ri_gpw_compute_en_ener 1040 7.0 5.007 5.077 5.007 5.077 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.225 3.228 4.727 4.742 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.502 4.619 qs_scf_new_mos 10 5.0 0.000 0.000 4.582 4.583 multiply_cannon_multrec 2676 11.0 2.006 2.285 4.151 4.441 pw_gpu_r3dc1d_3d 13282 12.2 3.977 4.080 3.977 4.080 mp_sendrecv_dm3 442 8.0 3.661 3.752 3.661 3.752 eigensolver 11 5.8 0.001 0.002 3.426 3.430 potential_pw2rs 2666 10.0 0.099 0.100 2.822 2.864 pw_gpu_c1dr3d_3d 13280 12.7 2.802 2.813 2.802 2.813 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.702 2.702 cp_fm_diag_elpa_base 11 7.8 2.612 2.631 2.700 2.701 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.575 2.579 collocate_single_gaussian 1328 10.0 0.094 0.095 2.469 2.493 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.324 2.349 replicate_iaK_2intgroup 1 6.0 2.170 2.174 2.311 2.314 fill_local_i_aL 884 7.5 2.152 2.160 2.152 2.160 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.391, 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=54.946000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.697, 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=12.845, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.465, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.431, 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=5.007, 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 0.093 0.099 180.868 180.869 qs_energies 1 2.0 0.000 0.000 179.723 179.725 scf_env_do_scf 1 3.0 0.000 0.000 166.084 166.085 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 166.084 166.085 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.565 85.580 rebuild_ks_matrix 15 6.0 0.000 0.000 85.437 85.452 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.437 85.452 fft_wrap_pw1pw2 1071 10.6 0.026 0.027 54.363 54.407 qs_scf_new_mos 15 5.0 0.001 0.001 50.923 50.937 eigensolver 15 6.0 0.002 0.002 45.974 46.065 qs_vxc_create 15 8.0 0.182 0.190 42.039 42.041 sum_up_and_integrate 15 8.0 0.001 0.001 41.891 41.904 integrate_v_rspace 15 9.0 0.033 0.034 41.864 41.877 grid_integrate_task_list 15 10.0 34.188 34.203 34.188 34.203 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.249 29.249 calculate_rho_elec 16 6.0 0.183 0.184 29.249 29.249 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.075 28.079 cp_fm_diag_elpa_base 15 8.0 26.232 26.817 28.069 28.069 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.275 27.288 pw_gpu_c1dr3d_3d_ps 555 12.7 5.617 5.678 27.275 27.277 calculate_vxc_nlvdw 15 9.0 1.081 1.086 27.104 27.104 pw_gpu_r3dc1d_3d_ps 516 12.6 6.304 6.396 27.055 27.098 grid_collocate_task_list 16 7.0 17.373 17.385 17.373 17.385 cp_fm_cholesky_restore 45 7.0 15.977 16.721 15.977 16.721 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.671 14.691 vdW_theta_forward 15 10.0 0.598 0.599 12.128 12.135 density_rs2pw 16 7.0 0.001 0.001 11.676 11.677 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.103 10.103 vdW_theta_inverse 15 10.0 0.402 0.404 9.713 9.716 mp_alltoall_z22v 1071 14.6 9.256 9.273 9.256 9.273 pw_gpu_ffc 555 13.7 8.981 9.033 8.981 9.033 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.824 8.833 pw_gpu_cff 516 13.6 8.626 8.660 8.626 8.660 xc_vxc_pw_create 15 9.0 0.182 0.183 7.940 7.941 potential_pw2rs 15 10.0 0.007 0.007 7.643 7.645 pw_gpu_sf 555 13.7 6.803 6.862 6.803 6.862 pw_gpu_fg 516 13.6 6.780 6.860 6.780 6.860 x_to_yz 555 13.7 0.960 0.963 5.840 5.887 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.633 5.640 yz_to_x 516 13.6 0.913 0.919 5.289 5.311 prepare_nlvdw_density 15 9.0 0.068 0.069 5.090 5.090 xc_pw_derive 90 11.0 0.001 0.001 5.061 5.089 cp_fm_uplo_to_full 30 8.0 3.757 4.991 3.757 4.991 build_core_ppnl 1 5.0 4.934 4.965 4.934 4.965 xc_rho_set_and_dset_create 15 10.0 0.133 0.134 4.362 4.388 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.692 3.742 calculate_dm_sparse 15 6.0 0.029 0.029 3.551 3.643 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=180.868, 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=77.84199999999998, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.188, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.232, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.373, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.977, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.256, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.017 2.021 161.183 161.186 qs_energies 1 2.0 0.000 0.000 159.067 159.068 ls_scf 1 3.0 0.000 0.000 151.640 151.641 ls_scf_main 1 4.0 0.000 0.001 140.035 140.036 density_matrix_trs4 5 5.0 0.003 0.003 111.212 111.235 dbcsr_multiply_generic 95 6.2 0.163 0.165 98.796 98.829 multiply_cannon 95 7.2 2.052 2.494 69.192 69.538 multiply_cannon_loop 95 8.2 0.171 0.172 57.688 58.082 multiply_cannon_multrec 190 9.2 44.129 44.366 49.366 49.580 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.864 26.883 make_m2s 190 7.2 0.015 0.015 25.137 25.153 make_images 190 8.2 5.651 5.743 24.569 24.585 matrix_ls_to_qs 5 6.0 0.000 0.000 18.002 18.106 dbcsr_complete_redistribute 11 7.5 11.021 11.107 15.466 15.553 matrix_decluster 5 7.0 0.000 0.000 14.072 14.162 arnoldi_extremal 6 6.2 0.000 0.000 11.670 11.673 arnoldi_normal_ev 6 7.2 0.005 0.005 11.670 11.673 build_subspace 12 8.2 0.032 0.032 11.437 11.437 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.667 10.790 rebuild_ks_matrix 6 7.2 0.000 0.000 10.429 10.430 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.429 10.430 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.379 10.403 make_images_data 190 9.2 0.006 0.006 10.345 10.357 build_dftb_coulomb 6 9.2 0.833 0.834 10.121 10.123 hybrid_alltoall_any 201 10.0 6.772 6.927 9.967 9.974 dbcsr_matrix_vector_mult_local 310 10.0 9.860 9.883 9.864 9.887 ls_scf_init_scf 1 4.0 0.000 0.000 9.820 9.821 tb_ewald_overlap 6 10.2 9.002 9.103 9.002 9.103 calculate_norms 380 9.2 7.794 7.985 7.794 7.985 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.978 7.979 dbcsr_finalize 277 7.6 0.093 0.099 7.739 7.896 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.365 7.365 dbcsr_merge_all 247 8.6 1.521 1.682 7.119 7.280 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.211 7.213 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.746 6.799 build_neighbor_lists_sab_tbe 1 5.0 6.571 6.624 6.571 6.624 setup_rec_index_2d 190 8.2 5.145 5.167 5.145 5.167 dbcsr_copy 443 8.0 0.936 0.951 4.877 4.879 dbcsr_special_finalize 285 9.2 0.005 0.005 4.825 4.826 dbcsr_add_d 130 6.0 0.001 0.001 4.460 4.627 dbcsr_add_anytype 130 7.0 1.915 1.920 4.459 4.627 dbcsr_data_new 3509 9.3 4.245 4.582 4.245 4.582 dbcsr_sort_indices 643 10.1 4.557 4.565 4.557 4.565 dbcsr_mm_accdrv_process 8119 10.0 0.420 0.476 4.173 4.191 dbcsr_copy_into_existing 5 8.0 3.929 3.944 3.930 3.944 dbcsr_mm_accdrv_process_sort 8119 11.0 3.697 3.715 3.697 3.715 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.321 3.711 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.321 3.711 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.291 3.680 dbcsr_mm_accdrv_init 95 11.2 0.260 0.312 3.290 3.680 tree_to_linear_d 11 10.5 3.615 3.622 3.615 3.622 mp_waitall_1 2666 10.6 3.485 3.620 3.485 3.620 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=161.183, 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=79.377, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.129, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.021, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.86, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.794, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 51.333 51.333 lib_test 1 2.0 0.000 0.000 51.324 51.325 dbcsr_run_tests 3 3.0 0.000 0.000 51.324 51.324 test_multiplies_multiproc 3 4.0 0.001 0.001 39.796 39.864 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.771 30.775 multiply_cannon 9 6.0 0.320 0.360 20.155 20.787 multiply_cannon_loop 9 7.0 0.003 0.003 18.420 18.661 multiply_cannon_multrec 18 8.0 9.775 9.915 17.233 17.460 dbcsr_make_random_matrix 9 4.0 7.981 8.041 11.383 11.454 dbcsr_finalize 27 5.7 0.001 0.001 7.725 7.729 dbcsr_merge_all 18 6.5 3.832 3.843 7.602 7.604 dbcsr_mm_accdrv_process 8199 9.0 1.262 1.334 7.197 7.239 dbcsr_redistribute 9 5.0 3.732 3.766 6.259 6.277 make_m2s 18 6.0 0.001 0.001 5.376 5.386 make_images 18 7.0 0.389 0.390 5.338 5.347 dbcsr_mm_accdrv_process_sort 8199 10.0 4.942 4.976 4.942 4.976 make_images_data 18 8.0 0.001 0.001 3.148 3.148 hybrid_alltoall_any 18 9.0 2.599 2.602 3.094 3.096 mp_alltoall_d11v 27 6.0 2.232 2.249 2.232 2.249 tree_to_linear_d 9 7.0 1.933 1.949 1.933 1.949 dbcsr_data_copy_aa2 18 7.5 1.693 1.696 1.693 1.696 dbcsr_data_new 354 7.4 1.212 1.542 1.212 1.542 dbcsr_data_release 507 7.7 1.513 1.522 1.513 1.522 mp_sum_l 63 4.8 0.631 1.256 0.631 1.256 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.631 1.255 jit_kernel_multiply 5 10.0 0.992 1.074 0.992 1.074 dbcsr_checksum 6 5.0 1.052 1.053 1.068 1.068 dbcsr_mm_multrec_init 9 7.0 0.000 0.000 0.610 1.037 dbcsr_mm_csr_init 9 8.0 0.000 0.000 0.610 1.037 dbcsr_mm_sched_init 9 9.0 0.000 0.000 0.608 1.036 dbcsr_mm_accdrv_init 9 10.0 0.107 0.203 0.608 1.036 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.333, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.070999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.775, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.981, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.942, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.832, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.732, 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 0.045 212.572 212.572 qs_mol_dyn_low 1 2.0 0.004 0.004 210.945 210.986 qs_forces 6 3.8 0.001 0.001 132.276 132.276 qs_energies 6 4.8 0.001 0.001 124.612 124.612 scf_env_do_scf 6 5.8 0.000 0.000 117.510 117.510 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 110.070 110.070 velocity_verlet 5 3.0 0.003 0.004 101.426 101.481 rebuild_ks_matrix 119 8.1 0.001 0.001 90.662 90.663 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 90.662 90.662 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.572 85.573 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 71.376 71.383 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.432 68.461 qs_vxc_create 119 10.1 0.002 0.002 57.345 57.346 xc_vxc_pw_create 119 11.1 1.595 1.598 57.343 57.344 qmmm_el_coupling 6 3.8 0.000 0.000 41.148 41.152 qmmm_elec_with_gaussian 6 4.8 0.039 0.039 41.143 41.146 xc_pw_derive 714 13.1 0.009 0.010 39.947 39.954 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.482 39.506 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.767 10.864 38.362 38.363 qmmm_elec_gaussian_low_G 6 6.8 34.548 34.553 34.548 34.553 qmmm_forces 6 3.8 0.001 0.001 34.265 34.265 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 33.435 33.866 pw_gpu_r3dc1d_3d_ps 964 14.0 9.810 9.893 32.959 32.965 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.928 32.359 xc_rho_set_and_dset_create 119 12.1 2.541 2.553 28.701 28.706 qmmm_forces_gaussian_low_G 6 6.8 26.750 27.160 26.750 27.160 xc_pw_divergence 119 12.1 0.005 0.005 26.644 26.656 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.906 24.143 calculate_rho_elec 119 8.3 1.158 1.158 23.905 24.142 mp_alltoall_z22v 2059 16.4 18.340 18.529 18.340 18.529 density_rs2pw 119 9.3 0.008 0.008 17.598 17.870 sum_up_and_integrate 119 10.1 0.004 0.004 16.505 16.534 integrate_v_rspace 119 11.1 0.019 0.019 16.309 16.339 x_to_yz 1095 15.8 2.360 2.371 12.363 12.446 dbcsr_multiply_generic 2616 12.3 0.102 0.102 11.513 11.679 potential_pw2rs 119 12.1 0.035 0.035 10.599 10.599 yz_to_x 964 15.0 1.798 1.803 10.135 10.223 multiply_cannon 2616 13.3 0.232 0.234 9.766 10.079 multiply_cannon_loop 2616 14.3 0.273 0.275 9.249 9.558 qs_ks_ddapc 119 10.1 0.002 0.002 9.477 9.479 pw_gpu_sf 1095 15.8 8.670 8.672 8.670 8.672 pw_gpu_fg 964 15.0 7.882 7.900 7.882 7.900 qs_scf_new_mos 113 7.2 0.001 0.001 7.450 7.451 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.449 7.450 init_scf_loop 6 6.8 0.000 0.000 7.437 7.438 ot_scf_mini 113 9.2 0.002 0.002 7.159 7.161 multiply_cannon_multrec 5232 15.3 3.220 3.234 6.839 6.847 pw_gpu_ffc 1095 15.8 6.543 6.561 6.543 6.561 grid_integrate_task_list 119 12.1 5.690 5.720 5.690 5.720 xc_functional_eval 238 13.1 0.003 0.003 5.475 5.483 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.178 5.199 qmmm_forces_with_gaussian_LG 6 7.8 5.178 5.199 5.178 5.199 grid_collocate_task_list 119 9.3 5.117 5.142 5.117 5.142 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.126 5.126 pw_gpu_cff 964 15.0 5.062 5.081 5.062 5.081 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.934 4.953 qmmm_elec_with_gaussian_LG 6 7.8 4.934 4.953 4.934 4.953 pw_poisson_solve 125 9.9 0.003 0.003 4.880 4.888 ot_mini 113 10.2 0.001 0.001 4.824 4.824 init_scf_run 6 5.8 0.000 0.000 4.682 4.682 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.681 4.681 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.572, 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=112.357, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.548, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.75, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.34, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.767, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.81, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container a2127e9c36b7 ---> c2e9b8d6aa8c Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ac7f4885d6f8 ---> Removed intermediate container ac7f4885d6f8 ---> 6c2d60ff78c2 Step 47/47 : ENTRYPOINT [] ---> Running in cf5b0a87747c ---> Removed intermediate container cf5b0a87747c ---> c8b90d012317 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built c8b90d012317 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: 2026-10-29 01:26:01+00:00