StartDate: 2026-07-05 06:42:22+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 40fb6157bf9e30338866cdc23eda02b578663074 CommitTime: 2026-07-04 23:43:37 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Disable PyTorch in generic toolchain tester (#5529) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=40fb6157bf9e30338866cdc23eda02b578663074 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 421.1MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 3dea9cf5bc05 Step 12/46 : 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 ---> da690833fa50 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 9eb98888da6d Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> bb8cd222db0c Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc5d51f0f1cd Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 8409c39a6bfe Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 1a789410ccb6 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> b801d3f7ee3b Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> edb47f8c4081 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> b54388341ce8 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 639e93e4fe40 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> eb7a799925e5 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 30a115f55779 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9868b0fd2838 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 1f81c102021b Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 446fe32b7c30 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 86f9b34f7231 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> d7ddecf4395f Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 26cc74b46c8e Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 0be2b24d8463 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 43.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 23.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 24.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 473.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 0be2b24d8463 ---> 354dae43769f Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 3901416732c0 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 2ae554a81e1e ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 131.00 seconds. ---> Removed intermediate container 2ae554a81e1e ---> 3a2428defc6d Step 33/46 : WORKDIR /opt/cp2k ---> Running in a5717b792a63 ---> Removed intermediate container a5717b792a63 ---> 3f7962442e9b Step 34/46 : COPY ./src ./src ---> f114d1e33041 Step 35/46 : COPY ./data ./data ---> a0e04f459d7b Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> ad8b858b2c73 Step 37/46 : COPY ./cmake ./cmake ---> ee269871cbea Step 38/46 : COPY ./CMakeLists.txt . ---> 01c364e3b0d6 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> e4121e7eeb16 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 363ee58ef78b ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.9s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 363ee58ef78b ---> 3486fa29b288 Step 41/46 : COPY ./benchmarks ./benchmarks ---> a9d4ed341c27 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> cffc232f4808 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 27f3c7a7d8bb Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 2d04320e24e5 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 106.033 106.033 qs_mol_dyn_low 1 2.0 0.005 0.005 105.587 105.590 qs_forces 11 3.9 0.002 0.002 105.535 105.535 qs_energies 11 4.9 0.002 0.002 94.047 94.049 scf_env_do_scf 11 5.9 0.001 0.001 77.997 77.997 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 66.476 66.476 velocity_verlet 10 3.0 0.002 0.002 65.308 65.326 rebuild_ks_matrix 119 8.3 0.001 0.001 28.462 28.462 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 28.461 28.461 dbcsr_multiply_generic 2286 12.5 0.170 0.171 27.307 27.411 qs_ks_update_qs_env 119 7.6 0.002 0.002 26.402 26.402 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.877 22.886 calculate_rho_elec 119 8.7 0.932 0.938 22.876 22.885 qs_scf_new_mos 108 7.5 0.001 0.001 22.382 22.396 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.381 22.395 ot_scf_mini 108 9.5 0.003 0.003 20.299 20.300 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.424 17.425 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.000 15.016 sum_up_and_integrate 119 10.3 0.003 0.003 14.897 14.981 integrate_v_rspace 119 11.3 0.366 0.367 14.772 14.859 multiply_cannon 2286 13.5 0.392 0.395 13.550 13.585 multiply_cannon_loop 2286 14.5 0.302 0.309 12.312 12.322 make_m2s 4572 13.5 0.054 0.054 11.946 11.961 ot_mini 108 10.5 0.001 0.001 11.885 11.885 make_images 4572 14.5 1.233 1.256 11.746 11.762 density_rs2pw 119 9.7 0.009 0.009 11.481 11.563 init_scf_loop 11 6.9 0.000 0.001 11.431 11.431 grid_collocate_task_list 119 9.7 10.437 10.504 10.437 10.504 pw_gpu_r3dc1d_3d_ps 606 13.1 2.491 2.511 8.946 8.960 pw_gpu_c1dr3d_3d_ps 595 14.2 2.346 2.358 8.446 8.462 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.160 8.287 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.127 8.127 prepare_preconditioner 11 7.9 0.000 0.000 7.926 7.932 make_preconditioner 11 8.9 0.000 0.000 7.926 7.932 grid_integrate_task_list 119 12.3 7.646 7.732 7.646 7.732 qs_ot_get_derivative 108 11.5 0.002 0.002 7.351 7.352 init_scf_run 11 5.9 0.000 0.000 7.206 7.206 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.205 7.205 hybrid_alltoall_any 4725 16.4 5.173 5.188 7.006 7.009 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.743 6.990 make_images_data 4572 15.5 0.066 0.067 6.904 6.913 potential_pw2rs 119 12.3 0.039 0.039 6.760 6.762 multiply_cannon_multrec 4572 15.5 2.075 2.103 6.541 6.564 ot_diis_step 108 11.5 0.007 0.007 4.510 4.510 mp_alltoall_z22v 1201 15.6 4.349 4.390 4.349 4.390 wfi_extrapolate 11 7.9 0.002 0.002 4.255 4.255 build_core_ppl_forces 11 5.9 4.115 4.230 4.115 4.230 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.103 4.165 dbcsr_mm_accdrv_process 9594 16.2 0.897 0.989 4.056 4.062 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.909 3.911 apply_single 119 13.6 0.001 0.001 3.909 3.910 mp_waitall_1 64495 16.9 3.852 3.875 3.852 3.875 dbcsr_complete_redistribute 329 12.2 1.314 1.352 3.487 3.742 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.595 3.639 calculate_dm_sparse 119 9.5 0.001 0.001 3.556 3.571 qs_ot_get_p 119 10.4 0.001 0.001 3.516 3.516 multiply_cannon_sync_h2d 4572 15.5 3.203 3.208 3.203 3.208 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.196 3.197 transfer_rs2pw 487 10.6 0.009 0.009 2.873 3.008 pw_poisson_solve 119 10.3 0.003 0.003 2.907 2.913 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.902 2.902 qs_create_task_list 11 7.9 0.000 0.000 2.687 2.788 generate_qs_task_list 11 8.9 1.201 1.217 2.687 2.788 yz_to_x 606 14.1 0.503 0.507 2.721 2.748 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.724 2.731 x_to_yz 595 15.2 0.528 0.531 2.659 2.665 jit_kernel_multiply 10 15.6 2.527 2.616 2.527 2.616 cp_fm_cholesky_invert 11 10.9 2.615 2.615 2.615 2.615 transfer_rs2pw_140 130 11.5 1.741 1.746 2.420 2.562 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.546 2.547 calculate_first_density_matrix 1 7.0 0.000 0.000 2.475 2.476 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.346 2.346 pw_gpu_fg 606 14.1 2.284 2.307 2.284 2.307 dbcsr_special_finalize 6858 15.5 0.048 0.049 2.286 2.294 qs_ot_p2m_diag 50 11.0 0.091 0.093 2.252 2.253 build_core_ppl 11 7.9 2.124 2.184 2.124 2.184 dbcsr_merge_single_wm 4572 16.5 0.179 0.182 2.141 2.150 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.033, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=74.313, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.437, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.646, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.173, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.349, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.115, 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 0.026 0.028 99.508 99.508 qs_mol_dyn_low 1 2.0 0.005 0.005 99.037 99.040 qs_forces 11 3.9 0.002 0.002 98.987 98.987 qs_energies 11 4.9 0.001 0.001 87.204 87.204 scf_env_do_scf 11 5.9 0.001 0.001 70.083 70.083 velocity_verlet 10 3.0 0.002 0.002 63.560 63.578 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 58.189 58.189 rebuild_ks_matrix 107 8.3 0.001 0.001 26.455 26.458 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 26.454 26.457 dbcsr_multiply_generic 1966 12.4 0.149 0.150 26.271 26.284 qs_ks_update_qs_env 107 7.6 0.001 0.001 24.152 24.154 qs_scf_new_mos 96 7.5 0.001 0.001 20.712 20.719 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.712 20.718 ot_scf_mini 96 9.5 0.003 0.003 18.847 18.851 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.418 18.437 calculate_rho_elec 107 8.7 0.836 0.841 18.417 18.437 fft_wrap_pw1pw2 1081 11.6 0.023 0.023 15.956 15.993 sum_up_and_integrate 107 10.3 0.003 0.003 13.833 13.859 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.721 13.779 integrate_v_rspace 107 11.3 0.335 0.337 13.720 13.746 multiply_cannon 1966 13.4 0.342 0.344 12.651 13.020 make_m2s 3932 13.4 0.048 0.048 12.020 12.381 make_images 3932 14.4 1.253 1.400 11.845 12.205 init_scf_loop 11 6.9 0.000 0.000 11.805 11.805 multiply_cannon_loop 1966 14.4 0.258 0.259 11.263 11.284 ot_mini 96 10.5 0.001 0.001 11.002 11.004 density_rs2pw 107 9.7 0.008 0.008 10.538 10.665 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.158 9.158 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.280 8.451 pw_gpu_r3dc1d_3d_ps 546 13.1 2.318 2.392 8.251 8.255 prepare_preconditioner 11 7.9 0.000 0.000 8.141 8.158 make_preconditioner 11 8.9 0.000 0.000 8.141 8.158 pw_gpu_c1dr3d_3d_ps 535 14.2 2.122 2.148 7.676 7.709 hybrid_alltoall_any 4079 16.3 5.002 5.380 7.310 7.381 grid_integrate_task_list 107 12.3 7.253 7.279 7.253 7.279 init_scf_run 11 5.9 0.000 0.000 7.249 7.249 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.248 7.248 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.960 7.206 make_images_data 3932 15.4 0.057 0.057 7.116 7.166 grid_collocate_task_list 107 9.7 7.018 7.120 7.018 7.120 qs_ot_get_derivative 96 11.5 0.002 0.002 6.594 6.597 multiply_cannon_multrec 3932 15.4 1.846 1.865 6.136 6.141 potential_pw2rs 107 12.3 0.035 0.035 6.130 6.131 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.566 4.734 mp_waitall_1 55487 16.8 3.998 4.462 3.998 4.462 ot_diis_step 96 11.5 0.006 0.006 4.387 4.387 build_core_ppl_forces 11 5.9 4.217 4.359 4.217 4.359 wfi_extrapolate 11 7.9 0.002 0.002 4.319 4.319 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.123 4.153 mp_alltoall_z22v 1081 15.6 4.006 4.130 4.006 4.130 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.022 4.022 apply_single 107 13.6 0.001 0.001 4.021 4.022 dbcsr_mm_accdrv_process 8450 16.1 0.630 0.642 3.922 3.939 dbcsr_complete_redistribute 317 12.2 1.332 1.344 3.625 3.874 qs_create_task_list 11 7.9 0.000 0.000 3.666 3.801 generate_qs_task_list 11 8.9 1.518 1.542 3.666 3.801 calculate_dm_sparse 107 9.5 0.001 0.001 3.336 3.346 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.326 3.327 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.152 3.152 qs_ot_get_p 107 10.4 0.001 0.001 3.101 3.104 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.975 3.032 multiply_cannon_sync_h2d 3932 15.4 2.865 2.879 2.865 2.879 transfer_rs2pw 439 10.6 0.008 0.009 2.622 2.775 jit_kernel_multiply 12 15.8 2.722 2.747 2.722 2.747 pw_poisson_solve 107 10.3 0.003 0.003 2.634 2.635 yz_to_x 546 14.1 0.455 0.457 2.524 2.613 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.587 2.590 cp_fm_cholesky_invert 11 10.9 2.584 2.584 2.584 2.584 calculate_first_density_matrix 1 7.0 0.000 0.000 2.476 2.476 x_to_yz 535 15.2 0.479 0.482 2.415 2.445 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.336 2.389 transfer_rs2pw_140 118 11.5 1.575 1.581 2.212 2.374 build_core_ppl 11 7.9 2.132 2.169 2.132 2.169 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.148 2.149 pw_gpu_fg 546 14.1 2.073 2.076 2.073 2.076 dbcsr_special_finalize 5898 15.4 0.042 0.042 2.059 2.063 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.781 2.022 qs_ot_p2m_diag 44 11.0 0.079 0.081 2.009 2.011 build_kinetic_matrix_low 22 6.9 1.891 1.893 1.998 2.001 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=99.508, 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=72.012, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.253, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.018, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.002, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.217, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.006, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.045 252.306 252.307 qs_mol_dyn_low 1 2.0 0.005 0.005 251.525 251.528 qs_forces 11 3.9 0.002 0.002 251.473 251.473 qs_energies 11 4.9 0.001 0.001 218.319 218.320 velocity_verlet 10 3.0 0.002 0.002 198.345 198.363 scf_env_do_scf 11 5.9 0.001 0.002 196.259 196.260 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 171.164 171.164 rebuild_ks_matrix 117 8.5 0.001 0.001 129.714 129.717 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 129.713 129.716 qs_ks_update_qs_env 120 7.8 0.001 0.002 115.312 115.317 fft_wrap_pw1pw2 2000 12.9 0.050 0.051 72.601 72.691 qs_vxc_create 117 10.5 0.004 0.004 69.216 69.225 xc_vxc_pw_create 117 11.5 1.553 1.570 69.212 69.221 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.790 68.840 qs_rho_update_rho_low 117 7.9 0.001 0.001 63.065 63.074 calculate_rho_elec 117 8.9 1.287 1.289 63.064 63.073 sum_up_and_integrate 117 10.5 0.003 0.003 45.428 45.483 integrate_v_rspace 117 11.5 0.227 0.228 45.212 45.266 grid_collocate_task_list 117 9.9 42.236 42.330 42.236 42.330 xc_rho_set_and_dset_create 117 12.5 0.984 0.994 40.363 40.472 xc_pw_derive 702 13.5 0.012 0.012 40.400 40.467 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.128 11.131 38.854 38.857 pw_gpu_r3dc1d_3d_ps 947 14.5 10.083 10.088 33.684 33.771 grid_integrate_task_list 117 12.5 33.437 33.486 33.437 33.486 xc_pw_divergence 117 12.5 0.007 0.007 26.860 26.954 init_scf_loop 14 6.8 0.001 0.001 25.027 25.027 density_rs2pw 117 9.9 0.010 0.010 19.499 19.581 dbcsr_multiply_generic 2035 12.5 0.160 0.160 19.465 19.513 mp_alltoall_z22v 2000 16.9 19.225 19.402 19.225 19.402 xc_functional_eval 117 13.5 0.002 0.002 18.295 18.371 pbe_lda_eval 117 14.5 18.293 18.369 18.293 18.369 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.679 17.960 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.187 15.187 qs_scf_new_mos 106 7.8 0.001 0.001 14.422 14.423 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.421 14.422 ot_scf_mini 106 9.8 0.003 0.003 12.938 12.942 x_to_yz 1053 16.2 2.720 2.740 12.880 12.896 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.109 12.109 potential_pw2rs 117 12.5 0.062 0.062 11.549 11.551 yz_to_x 947 15.5 1.941 1.958 11.005 11.127 multiply_cannon 2035 13.5 0.345 0.348 9.629 9.636 init_scf_run 11 5.9 0.000 0.000 9.420 9.420 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.419 9.419 build_core_ppl_forces 11 5.9 9.053 9.326 9.053 9.326 prepare_preconditioner 14 7.8 0.000 0.000 8.957 8.959 make_preconditioner 14 8.8 0.000 0.000 8.957 8.959 pw_gpu_sf 1053 16.2 8.606 8.617 8.606 8.617 multiply_cannon_loop 2035 14.5 0.268 0.270 8.497 8.513 make_m2s 4070 13.5 0.051 0.052 8.253 8.272 make_images 4070 14.5 1.043 1.053 8.057 8.076 ot_mini 106 10.8 0.001 0.001 7.888 7.892 pw_gpu_fg 947 15.5 7.830 7.883 7.830 7.883 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.682 7.777 wfi_extrapolate 11 7.9 0.002 0.002 7.307 7.307 pw_gpu_ffc 1053 16.2 6.220 6.249 6.220 6.249 build_kinetic_matrix_low 22 6.9 5.420 5.426 5.514 5.519 build_overlap_matrix_low 22 6.9 5.397 5.411 5.489 5.503 pw_poisson_solve 117 10.5 0.004 0.004 5.019 5.026 transfer_rs2pw 479 10.8 0.010 0.010 4.788 4.993 qs_ot_get_derivative 106 11.8 0.002 0.002 4.912 4.913 pw_gpu_cff 947 15.5 4.700 4.712 4.700 4.712 make_full_single_inverse 14 9.8 0.002 0.002 4.487 4.487 multiply_cannon_multrec 4070 15.5 1.782 1.804 4.383 4.396 pw_derive 1053 13.8 4.321 4.347 4.321 4.347 make_images_data 4070 15.5 0.060 0.061 4.331 4.333 hybrid_alltoall_any 4213 16.4 3.061 3.085 4.316 4.321 transfer_rs2pw_200 128 11.7 2.897 2.913 4.019 4.220 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.018 4.058 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.701 3.853 mp_waitall_1 57459 16.9 3.607 3.699 3.607 3.699 build_core_ppl 11 7.9 3.548 3.629 3.548 3.629 transfer_pw2rs 479 13.4 0.008 0.008 3.289 3.295 ot_diis_step 106 11.8 0.006 0.006 2.955 2.955 pw_copy 1755 13.0 2.914 2.924 2.914 2.924 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.836 2.838 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.781 2.800 dbcsr_sym_matrix_vector_mult 1269 12.5 0.041 0.041 2.785 2.786 qs_create_task_list 11 7.9 0.000 0.000 2.601 2.650 generate_qs_task_list 11 8.9 1.424 1.444 2.601 2.650 transfer_pw2rs_200 128 14.1 1.701 1.717 2.635 2.642 gev_build_subspace 23 11.5 0.013 0.013 2.616 2.616 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.567 2.570 apply_single 120 13.8 0.001 0.001 2.566 2.569 dbcsr_complete_redistribute 323 11.8 0.960 0.983 2.286 2.468 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.411 2.426 2.418 2.433 dbcsr_mm_accdrv_process 9388 16.2 0.710 0.781 2.318 2.352 pw_poisson_set 118 11.5 0.007 0.007 2.291 2.299 calculate_dm_sparse 117 9.7 0.001 0.001 2.233 2.237 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.164 2.167 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.095 2.097 multiply_cannon_sync_h2d 4070 15.5 1.891 1.933 1.891 1.933 pw_integral_ab_c1d_c1d_gs 117 11.5 1.890 1.896 1.915 1.919 qs_ot_get_p 120 10.5 0.001 0.001 1.760 1.760 pw_axpy 1170 12.0 1.726 1.734 1.726 1.734 dbcsr_special_finalize 6105 15.5 0.038 0.038 1.690 1.704 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.578 1.623 mp_sendrecv_dv 479 12.8 1.359 1.581 1.359 1.581 dbcsr_merge_single_wm 4070 16.5 0.150 0.152 1.563 1.577 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.568 1.573 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.368 1.515 calculate_rho_core 11 7.9 0.169 0.169 1.359 1.454 cp_fm_cholesky_invert 14 10.8 1.453 1.453 1.453 1.453 multiply_cannon_metrocomm1 4070 15.5 0.014 0.014 1.335 1.377 dbcsr_dot 1125 12.2 1.189 1.193 1.251 1.254 calculate_first_density_matrix 1 7.0 0.000 0.000 1.241 1.241 jit_kernel_multiply 12 15.0 1.080 1.185 1.080 1.185 dbcsr_sort_data 4070 17.5 1.130 1.140 1.130 1.140 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.042 1.083 dbcsr_finalize 4628 13.9 0.064 0.065 0.978 1.012 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.001 1.002 mp_sum_d 3821 11.6 0.562 0.967 0.562 0.967 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.768 0.918 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.903 0.905 dbcsr_merge_all 4098 15.1 0.186 0.187 0.862 0.896 dbcsr_copy 7812 13.3 0.218 0.219 0.861 0.868 build_core_ppnl_forces 11 5.9 0.826 0.842 0.826 0.842 grid_create_task_list 11 9.9 0.812 0.828 0.812 0.828 mp_alltoall_d11v 1899 13.8 0.809 0.828 0.809 0.828 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.812 0.812 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.783 0.784 calculate_ptrace_kp 234 9.5 0.001 0.001 0.782 0.784 cp_fm_cholesky_decompose 28 10.5 0.730 0.771 0.730 0.771 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.712 0.728 make_images_pack 4070 15.5 0.687 0.692 0.702 0.708 qs_init_subsys 1 2.0 0.001 0.001 0.689 0.689 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.685 0.685 calculate_ecore_overlap 22 5.9 0.002 0.002 0.343 0.683 qs_env_setup 1 3.0 0.000 0.000 0.681 0.681 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.680 0.681 pw_env_rebuild 1 5.0 0.000 0.000 0.680 0.681 cp_fm_uplo_to_full 47 13.4 0.509 0.666 0.509 0.666 pw_grid_setup 4 6.0 0.000 0.000 0.654 0.654 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.648 0.649 cp_fm_diag_elpa_base 19 14.0 0.638 0.640 0.648 0.648 pw_grid_setup_internal 4 7.0 0.007 0.007 0.642 0.642 transfer_rs2pw_70 117 11.9 0.418 0.419 0.602 0.605 make_basis_sm 14 9.3 0.001 0.001 0.604 0.605 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.588 0.588 dbcsr_copy_into_existing 22 7.9 0.578 0.585 0.579 0.585 pw_zero 585 13.0 0.569 0.573 0.569 0.573 acc_transpose_blocks 4070 15.5 0.027 0.027 0.558 0.560 dbcsr_mm_accdrv_process_sort 9388 17.2 0.529 0.530 0.529 0.530 pw_grid_sort 4 8.0 0.376 0.384 0.513 0.522 transfer_pw2rs_70 117 14.5 0.330 0.332 0.506 0.507 parallel_gemm_fm_cosma 96 8.9 0.452 0.452 0.452 0.452 dbcsr_sort_indices 10929 16.5 0.448 0.450 0.448 0.450 compute_matrix_w 11 5.9 0.000 0.000 0.440 0.440 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.440 0.440 reorthogonalize_vectors 10 9.0 0.000 0.000 0.431 0.432 dbcsr_data_copy_aa2 2343 15.5 0.415 0.425 0.415 0.425 ot_scf_init 14 7.8 0.002 0.002 0.408 0.410 mp_sum_l 6134 13.5 0.327 0.394 0.327 0.394 dbcsr_desymmetrize_deep 143 11.8 0.099 0.105 0.365 0.368 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.242 0.243 0.365 0.366 distribute_tasks 11 9.9 0.348 0.354 0.348 0.354 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.348 0.353 mp_alltoall_i22 633 13.6 0.201 0.349 0.201 0.349 dbcsr_add_d 1795 13.1 0.003 0.003 0.338 0.339 dbcsr_add_anytype 1795 14.1 0.182 0.184 0.335 0.335 integrate_v_core_rspace 11 7.9 0.070 0.070 0.321 0.326 pw_scale 468 12.0 0.319 0.323 0.319 0.323 setup_rec_index_2d 4070 14.5 0.310 0.311 0.310 0.311 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.283 0.285 dbcsr_mm_multrec_finalize 2035 17.5 0.025 0.025 0.278 0.279 pw_multiply_with 117 11.5 0.272 0.275 0.272 0.275 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.267 0.272 dbcsr_make_untransposed_blocks 2481 13.4 0.251 0.254 0.264 0.267 acc_transpose_blocks_kernels 4070 16.5 0.058 0.059 0.254 0.259 dbcsr_mm_sched_finalize 2035 18.5 0.247 0.249 0.253 0.254 acc_transpose_blocks_sync 12210 16.5 0.251 0.254 0.251 0.254 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=252.306, 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=127.98700000000002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.236, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.437, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.225, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.293, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.128, 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 0.206 0.208 945.800 945.800 qs_mol_dyn_low 1 2.0 0.004 0.004 943.418 943.421 qs_forces 11 3.9 0.002 0.002 943.367 943.367 qs_energies 11 4.9 0.001 0.001 848.438 848.438 scf_env_do_scf 11 5.9 0.001 0.002 808.393 808.393 velocity_verlet 10 3.0 0.002 0.002 752.514 752.532 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 727.467 727.467 rebuild_ks_matrix 117 8.5 0.001 0.001 653.464 653.469 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 653.463 653.468 qs_ks_update_qs_env 119 7.8 0.001 0.001 573.539 573.544 fft_wrap_pw1pw2 3053 12.6 0.080 0.081 445.492 445.842 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 426.942 427.322 qs_vxc_create 117 10.5 0.005 0.005 406.308 406.310 xc_vxc_pw_create 117 11.5 4.879 4.884 406.304 406.305 xc_rho_set_and_dset_create 117 12.5 6.304 6.312 274.217 274.226 qs_rho_update_rho_low 117 7.9 0.002 0.002 233.132 233.134 calculate_rho_elec 234 8.9 7.048 7.049 233.131 233.132 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.641 125.095 223.711 223.756 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.376 126.637 221.681 221.984 xc_pw_derive 702 13.5 0.015 0.015 191.569 191.681 sum_up_and_integrate 117 10.5 0.006 0.006 191.126 191.361 integrate_v_rspace 234 11.5 0.454 0.457 190.211 190.444 density_rs2pw 234 9.9 0.025 0.025 171.288 171.637 xc_functional_eval 234 13.5 0.004 0.004 167.818 167.824 libxc_lda_eval 234 14.5 167.808 167.814 167.814 167.821 xc_pw_divergence 117 12.5 0.009 0.009 125.757 125.894 potential_pw2rs 234 12.5 0.301 0.301 100.853 101.042 grid_integrate_task_list 234 12.5 88.903 88.950 88.903 88.950 init_scf_loop 13 6.8 0.001 0.001 80.857 80.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 80.707 80.708 mp_alltoall_z22v 3053 16.6 73.982 74.402 73.982 74.402 grid_collocate_task_list 234 9.9 54.644 55.026 54.644 55.026 x_to_yz 1521 16.1 9.938 9.958 46.048 46.497 yz_to_x 1532 15.1 7.994 7.994 45.866 45.875 transfer_rs2pw 947 10.9 0.021 0.021 37.897 38.340 transfer_rs2pw_400 245 11.8 26.867 27.116 32.989 33.395 pw_gpu_sf 1521 16.1 32.259 32.286 32.259 32.286 pw_gpu_fg 1532 15.1 31.698 31.709 31.698 31.709 transfer_pw2rs 947 13.5 0.018 0.018 30.934 30.942 transfer_pw2rs_400 245 14.3 21.837 22.014 27.457 27.480 init_scf_run 11 5.9 0.000 0.000 25.522 25.522 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.521 25.521 wfi_extrapolate 11 7.9 0.002 0.002 21.808 21.808 pw_gpu_ffc 1521 16.1 20.733 20.748 20.733 20.748 dbcsr_multiply_generic 2100 12.6 0.163 0.164 20.039 20.282 pw_poisson_solve 117 10.5 0.005 0.005 18.592 18.603 pw_gpu_cff 1532 15.1 17.582 17.604 17.582 17.604 qs_scf_new_mos 106 7.8 0.001 0.001 14.657 14.663 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.656 14.662 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.561 14.597 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.050 14.204 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.986 13.987 ot_scf_mini 106 9.8 0.003 0.003 13.145 13.151 pw_derive 1053 13.8 12.945 12.949 12.945 12.949 pw_copy 2223 13.1 9.805 9.806 9.805 9.806 multiply_cannon 2100 13.6 0.353 0.355 9.791 9.795 mp_waitall_1 59747 17.0 9.330 9.474 9.330 9.474 pw_integral_ab_c1d_c1d_gs 117 11.5 8.442 8.517 8.873 8.878 prepare_preconditioner 13 7.8 0.000 0.000 8.745 8.752 make_preconditioner 13 8.8 0.000 0.000 8.745 8.752 multiply_cannon_loop 2100 14.6 0.272 0.275 8.645 8.660 make_m2s 4200 13.6 0.051 0.051 8.232 8.237 mp_sendrecv_dv 947 12.9 7.440 8.126 7.440 8.126 make_images 4200 14.6 1.065 1.070 8.036 8.042 ot_mini 106 10.8 0.001 0.001 8.005 8.010 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.268 7.288 pw_poisson_set 118 11.5 0.008 0.008 7.184 7.195 build_core_ppl_forces 11 5.9 6.544 6.713 6.544 6.713 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.316 6.374 pw_axpy 1638 11.7 6.331 6.340 6.331 6.340 calculate_rho_core 11 7.9 0.459 0.462 5.142 5.204 qs_ot_get_derivative 106 11.8 0.002 0.002 5.020 5.025 build_kinetic_matrix_low 22 6.9 4.701 4.707 4.788 4.795 build_overlap_matrix_low 22 6.9 4.678 4.690 4.762 4.774 multiply_cannon_multrec 4200 15.6 1.843 1.858 4.484 4.488 hybrid_alltoall_any 4338 16.5 3.035 3.037 4.320 4.332 make_images_data 4200 15.6 0.060 0.061 4.306 4.313 make_full_single_inverse 13 9.8 0.002 0.002 4.256 4.256 transfer_rs2pw_140 234 11.9 3.115 3.124 4.184 4.238 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.725 3.863 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.972 2.983 ot_diis_step 106 11.8 0.006 0.006 2.964 2.964 transfer_pw2rs_140 234 14.5 1.785 1.786 2.813 2.826 build_core_ppl 11 7.9 2.691 2.741 2.691 2.741 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.662 2.663 dbcsr_sym_matrix_vector_mult 1206 12.5 0.040 0.040 2.614 2.614 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.529 2.532 apply_single 119 13.8 0.001 0.001 2.528 2.531 dbcsr_complete_redistribute 312 11.8 1.038 1.040 2.351 2.497 gev_build_subspace 22 11.5 0.012 0.012 2.453 2.453 dbcsr_mm_accdrv_process 9484 16.3 0.851 1.055 2.350 2.372 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.314 2.320 pw_zero 702 12.6 2.305 2.307 2.305 2.307 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.273 2.280 2.280 2.288 calculate_dm_sparse 117 9.7 0.001 0.001 2.241 2.241 qs_init_subsys 1 2.0 0.001 0.001 2.094 2.094 qs_env_setup 1 3.0 0.000 0.000 2.086 2.087 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.085 2.086 pw_env_rebuild 1 5.0 0.000 0.000 2.085 2.086 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.071 2.072 pw_grid_setup 4 6.0 0.000 0.000 2.018 2.019 pw_grid_setup_internal 4 7.0 0.021 0.021 1.986 1.987 multiply_cannon_sync_h2d 4200 15.6 1.928 1.930 1.928 1.930 qs_create_task_list 11 7.9 0.000 0.000 1.878 1.923 generate_qs_task_list 11 8.9 0.947 0.950 1.878 1.923 qs_ot_get_p 119 10.6 0.001 0.001 1.798 1.803 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.772 1.792 mp_sum_d 3885 11.5 1.351 1.791 1.351 1.791 dbcsr_special_finalize 6300 15.6 0.040 0.040 1.674 1.678 pw_grid_sort 4 8.0 1.218 1.218 1.643 1.644 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.555 1.556 dbcsr_merge_single_wm 4200 16.6 0.149 0.151 1.546 1.550 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.353 1.490 integrate_v_core_rspace 11 7.9 0.160 0.161 1.388 1.390 cp_fm_cholesky_invert 13 10.8 1.368 1.368 1.368 1.368 multiply_cannon_metrocomm1 4200 15.6 0.014 0.014 1.345 1.363 dbcsr_dot 1134 12.2 1.197 1.199 1.265 1.267 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.249 1.265 calculate_first_density_matrix 1 7.0 0.000 0.000 1.217 1.217 jit_kernel_multiply 12 15.0 0.959 1.182 0.959 1.182 pw_scale 585 11.9 1.157 1.159 1.157 1.159 dbcsr_sort_data 4200 17.6 1.115 1.118 1.115 1.118 dbcsr_finalize 4788 14.0 0.067 0.068 1.008 1.023 mp_sum_l 6329 13.5 0.754 1.002 0.754 1.002 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.986 0.987 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=945.8, 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=364.0899999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=167.808, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.376, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.641, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.903, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.982, 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 0.020 112.106 112.106 qs_energies 1 2.0 0.000 0.000 111.767 111.768 mp2_main 1 3.0 0.000 0.000 104.820 104.822 mp2_gpw_main 1 4.0 0.000 0.000 103.075 103.077 rpa_ri_compute_en 1 5.0 0.000 0.000 94.213 94.215 rpa_num_int 1 6.0 0.001 0.001 94.204 94.206 dbt_total 2336 9.6 0.022 0.023 75.629 75.629 compute_mat_P_omega 1 7.0 0.002 0.002 73.933 73.936 compute_mat_P_omega_contract 10 8.0 5.565 5.634 73.603 73.613 dbt_contract 787 11.0 0.051 0.051 49.341 49.343 dbt_tas_total 1149 12.2 0.157 0.159 37.929 37.929 dbt_tas_multiply 807 12.1 0.003 0.003 37.182 37.182 dbt_tas_dbm 807 14.1 0.006 0.006 28.984 28.984 dbm_multiply 807 16.1 27.648 28.019 27.648 28.019 dbt_copy 1107 10.7 0.071 0.072 26.774 26.919 compute_mat_P_omega_calc_M_occ 250 9.0 5.641 5.691 26.018 26.018 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.942 19.375 dbt_reshape 594 11.8 7.279 7.304 17.601 17.673 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.177 16.178 compute_QP_energies 1 7.0 0.000 0.000 13.918 13.919 compute_self_energy_cubic_gw 1 8.0 0.134 0.134 13.918 13.918 dbt_tas_reserve_blocks_index 3266 14.3 0.691 0.699 11.203 11.318 dbm_reserve_blocks 3634 15.3 10.815 10.922 10.815 10.922 dbt_crop 1042 12.0 7.218 7.355 9.608 9.766 dbt_reserve_blocks_index 2347 13.0 0.323 0.326 9.410 9.686 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.205 9.465 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.181 9.181 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.852 8.852 mp_waitall_2 2656 15.9 8.291 8.331 8.291 8.331 dbt_tas_mm_2 251 15.0 0.003 0.003 7.758 7.758 dbt_communicate_buffer 594 12.8 0.014 0.014 7.565 7.605 contract_cubic_gw 21 9.0 0.000 0.000 6.561 6.561 scf_env_do_scf 1 3.0 0.000 0.000 6.375 6.375 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.375 6.375 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.932 5.934 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.773 5.794 dbt_tas_copy 511 11.5 2.769 2.885 4.700 4.970 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.713 4.753 multiply_cannon 30 9.1 0.010 0.013 4.503 4.541 multiply_cannon_loop 30 10.1 0.005 0.005 4.448 4.485 multiply_cannon_multrec 60 11.1 0.276 0.278 3.865 3.870 get_2c_integrals 1 6.0 0.000 0.000 3.848 3.848 dbcsr_mm_accdrv_process 328 12.3 0.401 0.778 3.294 3.306 jit_kernel_multiply 17 11.4 2.886 3.251 2.886 3.251 qs_scf_new_mos 17 5.0 0.000 0.000 3.200 3.231 mp_sync 8688 11.6 2.889 3.166 2.889 3.166 compute_2c_integrals 1 7.0 0.000 0.000 3.049 3.049 dbt_split_copyback 70 10.6 1.270 1.289 2.912 2.953 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.237 0.242 2.779 2.940 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.629 2.636 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.003 2.631 2.632 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.598 2.598 rebuild_ks_matrix 17 6.0 0.000 0.000 2.591 2.591 convert_to_new_pgrid 2421 14.1 0.040 0.040 2.567 2.574 dbm_copy 1614 15.1 2.527 2.533 2.527 2.533 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.462 2.474 trace_sigma_gw 21 9.0 0.379 0.390 2.443 2.443 build_3c_integrals 5 6.0 1.550 1.576 2.216 2.377 fill_fm_L_from_L_loc_non_block 1 9.0 2.360 2.372 2.360 2.372 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.258 2.258 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=112.106, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=50.855, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.648, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.815, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.291, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.279, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.218, 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 0.027 0.033 225.562 225.562 qs_forces 1 2.0 0.000 0.000 225.060 225.060 rebuild_ks_matrix 7 6.6 0.000 0.000 220.241 220.242 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 220.241 220.242 hfx_ks_matrix 7 8.6 0.000 0.000 215.859 215.863 dbt_total 849 11.0 0.010 0.010 160.147 160.147 hfx_ri_update_ks 7 9.6 0.000 0.000 124.253 124.253 hfx_ri_update_ks_Pmat 7 10.6 24.947 24.966 124.247 124.247 qs_energies 1 3.0 0.000 0.000 120.171 120.171 scf_env_do_scf 1 4.0 0.000 0.000 118.120 118.120 qs_ks_update_qs_env 8 6.0 0.000 0.000 115.399 115.399 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 104.851 104.851 hfx_ri_update_forces 1 7.0 1.098 1.100 91.603 91.607 dbt_contract 207 12.4 0.059 0.059 90.950 90.950 dbt_tas_total 369 13.4 0.090 0.092 73.381 73.381 dbt_tas_multiply 216 13.5 0.001 0.001 70.282 70.283 dbt_copy 423 11.8 0.052 0.053 63.829 64.716 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 61.759 61.759 init_scf_loop 2 5.0 0.000 0.000 56.360 56.360 dbt_tas_dbm 216 15.5 0.002 0.002 55.218 55.218 hfx_ri_forces_Pmat_3c 1 8.0 4.162 4.168 51.985 52.015 dbm_multiply 216 17.5 51.713 51.981 51.713 51.981 dbt_reshape 175 13.2 21.988 22.108 48.536 49.130 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 35.293 35.293 precalc_derivatives 1 8.0 2.032 2.038 32.918 32.920 mp_waitall_2 1022 16.5 24.545 24.782 24.545 24.782 dbt_tas_mm_2 91 16.5 0.001 0.001 23.292 23.293 dbt_communicate_buffer 175 14.2 0.005 0.005 20.366 20.576 dbt_tas_reserve_blocks_index 1323 15.4 1.826 1.833 20.315 20.576 dbt_crop 372 13.7 15.542 15.859 19.997 20.332 dbm_reserve_blocks 1491 16.3 19.165 19.422 19.165 19.422 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 19.036 19.036 build_3c_derivatives 3 9.0 3.048 3.162 18.272 18.281 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.791 17.791 dbt_tas_mm_3T 77 17.1 0.000 0.001 17.124 17.402 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.631 16.631 dbt_reserve_blocks_index 889 14.5 0.660 0.661 16.359 16.527 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 16.056 16.211 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.137 12.337 dbt_tas_copy 248 12.5 5.058 5.172 9.425 9.626 mp_sync 2901 12.8 7.971 8.586 7.971 8.586 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.136 2.148 5.749 5.761 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.617 5.617 dbt_tas_replicate 168 15.1 2.501 2.541 5.466 5.508 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.848 4.869 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 4.841 4.845 dbt_tas_reserve_blocks_templat 266 13.6 0.116 0.116 4.426 4.517 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=225.562, 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=83.20400000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.713, 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=24.947, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.545, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=21.988, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=19.165, 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 0.013 110.704 110.704 qs_energies 1 2.0 0.000 0.000 110.504 110.504 mp2_main 1 3.0 0.000 0.000 103.151 103.151 mp2_gpw_main 1 4.0 0.001 0.001 102.721 102.721 mp2_ri_gpw_compute_in 1 5.0 0.577 0.578 55.746 55.759 mp2_ri_gpw_compute_in_loop 1 6.0 0.016 0.017 47.032 47.047 mp2_ri_gpw_compute_en 1 5.0 0.102 0.102 46.908 46.921 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.098 13.228 44.184 44.185 dbcsr_multiply_generic 2666 8.0 0.189 0.190 26.010 26.107 ao_to_mo_and_store_B_mult_1 1328 7.0 0.018 0.018 25.061 25.159 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.940 0.941 17.632 17.688 local_gemm 1040 8.0 16.692 16.747 16.692 16.747 mp2_eri_3c_integrate_gpw 1328 7.0 0.022 0.023 16.004 16.075 make_m2s 5332 9.0 0.067 0.069 15.625 15.625 make_images 5332 10.0 2.423 2.491 15.420 15.422 hybrid_alltoall_any 6683 11.6 10.900 10.934 11.194 11.232 make_images_data 5332 11.0 0.087 0.089 11.128 11.169 multiply_cannon 2666 9.0 0.457 0.464 9.636 9.734 multiply_cannon_loop 2666 10.0 0.220 0.223 8.292 8.337 get_2c_integrals 1 6.0 0.005 0.005 8.133 8.136 integrate_v_rspace 1338 8.0 1.110 1.119 7.919 7.934 fft_wrap_pw1pw2 26668 10.4 0.147 0.151 7.715 7.764 compute_2c_integrals 1 7.0 0.007 0.008 7.515 7.515 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.331 7.340 mp2_eri_2c_integrate_gpw 1 9.0 2.154 2.161 7.318 7.318 collocate_function 1328 8.0 5.151 5.191 6.945 7.025 mp2_ri_gpw_compute_en_comm 221 7.0 1.209 1.211 6.488 6.670 scf_env_do_scf 1 3.0 0.000 0.000 6.446 6.447 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.445 6.447 mp2_ri_gpw_compute_en_ener 1040 7.0 5.769 5.772 5.769 5.772 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.811 3.836 5.712 5.745 grid_integrate_task_list 1338 9.0 5.437 5.457 5.437 5.457 qs_scf_new_mos 10 5.0 0.000 0.000 4.731 4.734 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.261 4.316 mp_sendrecv_dm3 442 8.0 4.082 4.255 4.082 4.255 multiply_cannon_multrec 2676 11.0 2.005 2.063 4.194 4.248 pw_gpu_r3dc1d_3d 13282 12.2 3.661 3.704 3.661 3.704 eigensolver 11 5.8 0.002 0.002 3.359 3.362 potential_pw2rs 2666 10.0 0.109 0.109 2.850 2.874 pw_gpu_c1dr3d_3d 13280 12.7 2.773 2.784 2.773 2.784 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.666 2.666 cp_fm_diag_elpa_base 11 7.8 2.564 2.586 2.665 2.665 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.482 2.484 collocate_single_gaussian 1328 10.0 0.104 0.105 2.444 2.463 fill_local_i_aL 884 7.5 2.394 2.404 2.394 2.404 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.374 2.393 copy_dbcsr_to_fm 1351 8.0 0.038 0.038 2.370 2.384 replicate_iaK_2intgroup 1 6.0 2.175 2.178 2.318 2.321 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=110.704, 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=58.80799999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.692, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.098, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=10.9, 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=5.769, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.437, yerr=0.0 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 0.078 0.079 211.317 211.318 qs_energies 1 2.0 0.000 0.000 210.154 210.155 scf_env_do_scf 1 3.0 0.000 0.000 196.104 196.104 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 196.104 196.104 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.890 106.930 rebuild_ks_matrix 15 6.0 0.000 0.000 106.681 106.720 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.681 106.720 qs_vxc_create 15 8.0 0.001 0.001 63.556 63.609 qs_scf_new_mos 15 5.0 0.001 0.001 57.017 57.094 fft_wrap_pw1pw2 1086 10.0 0.030 0.032 55.562 55.581 calculate_dispersion_nonloc 15 9.0 11.350 11.389 54.470 54.527 eigensolver 15 6.0 0.002 0.003 46.829 46.876 sum_up_and_integrate 15 8.0 0.001 0.001 41.531 41.629 integrate_v_rspace 15 9.0 0.049 0.050 41.505 41.604 grid_integrate_task_list 15 10.0 34.112 34.150 34.112 34.150 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.443 29.444 calculate_rho_elec 16 6.0 0.190 0.191 29.443 29.443 pw_gpu_c1dr3d_3d_ps 585 12.1 5.982 6.102 29.083 29.118 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.080 29.081 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.834 27.838 cp_fm_diag_elpa_base 15 8.0 26.031 26.571 27.828 27.829 pw_gpu_r3dc1d_3d_ps 501 11.9 5.196 5.426 26.441 26.494 cp_fm_cholesky_restore 45 7.0 17.098 17.801 17.098 17.801 grid_collocate_task_list 16 7.0 17.375 17.410 17.375 17.410 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.618 13.667 density_rs2pw 16 7.0 0.002 0.002 11.867 11.895 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.516 10.516 mp_alltoall_z22v 1086 14.0 9.727 10.050 9.727 10.050 vdW_energy 15 10.0 9.963 9.969 9.963 9.969 pw_gpu_ffc 585 13.1 9.389 9.401 9.389 9.401 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.149 9.175 xc_vxc_pw_create 15 9.0 0.196 0.197 9.086 9.090 pw_gpu_cff 501 12.9 8.819 8.862 8.819 8.862 potential_pw2rs 15 10.0 0.007 0.007 7.344 7.404 pw_gpu_sf 585 13.1 7.230 7.249 7.230 7.249 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.932 7.018 pw_gpu_fg 501 12.9 6.992 6.999 6.992 6.999 x_to_yz 585 13.1 1.175 1.184 6.446 6.524 dbcsr_complete_redistribute 46 8.3 1.798 1.848 5.870 5.921 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.837 5.838 yz_to_x 501 12.9 0.914 0.918 5.370 5.603 xc_pw_derive 90 11.0 0.001 0.002 5.331 5.334 build_core_ppnl 1 5.0 5.210 5.261 5.210 5.261 xc_rho_set_and_dset_create 15 10.0 0.141 0.141 5.195 5.200 cp_fm_uplo_to_full 30 8.0 3.691 4.881 3.691 4.881 gspace_mixing 14 5.0 0.133 0.133 4.366 4.366 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.317, 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=105.35100000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.112, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.031, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.375, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.098, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.35, 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 2.153 2.157 169.115 169.116 qs_energies 1 2.0 0.000 0.000 166.876 166.878 ls_scf 1 3.0 0.000 0.000 159.262 159.262 ls_scf_main 1 4.0 0.001 0.001 147.248 147.248 density_matrix_trs4 5 5.0 0.004 0.004 117.774 117.798 dbcsr_multiply_generic 95 6.2 0.169 0.169 101.966 102.001 multiply_cannon 95 7.2 1.942 2.534 71.666 71.926 multiply_cannon_loop 95 8.2 0.177 0.179 59.700 59.975 multiply_cannon_multrec 190 9.2 45.445 45.676 51.000 51.274 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.541 27.558 make_m2s 190 7.2 0.016 0.016 25.893 25.973 make_images 190 8.2 5.646 5.764 25.292 25.370 matrix_ls_to_qs 5 6.0 0.000 0.000 18.224 18.299 dbcsr_complete_redistribute 11 7.5 11.006 11.106 15.503 15.619 matrix_decluster 5 7.0 0.000 0.000 14.112 14.219 arnoldi_extremal 6 6.2 0.000 0.000 12.243 12.243 arnoldi_normal_ev 6 7.2 0.005 0.005 12.242 12.242 build_subspace 12 8.2 0.034 0.034 11.993 11.993 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.321 11.379 rebuild_ks_matrix 6 7.2 0.000 0.000 10.948 10.949 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.948 10.949 make_images_data 190 9.2 0.008 0.008 10.859 10.926 dbcsr_matrix_vector_mult 310 9.0 0.081 0.082 10.842 10.871 build_dftb_coulomb 6 9.2 0.829 0.833 10.639 10.640 hybrid_alltoall_any 201 10.0 7.124 7.263 10.445 10.511 dbcsr_matrix_vector_mult_local 310 10.0 10.320 10.348 10.324 10.353 ls_scf_init_scf 1 4.0 0.000 0.000 10.191 10.192 tb_ewald_overlap 6 10.2 9.438 9.558 9.438 9.558 calculate_norms 380 9.2 8.204 8.214 8.204 8.214 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.145 8.148 dbcsr_finalize 277 7.6 0.093 0.094 7.759 7.914 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.549 7.550 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.396 7.398 dbcsr_merge_all 247 8.6 1.499 1.632 7.146 7.300 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.922 6.961 build_neighbor_lists_sab_tbe 1 5.0 6.727 6.765 6.727 6.765 setup_rec_index_2d 190 8.2 5.314 5.318 5.314 5.318 dbcsr_copy 443 8.0 0.958 1.003 5.083 5.160 dbcsr_data_new 3509 9.3 4.567 5.062 4.567 5.062 dbcsr_special_finalize 285 9.2 0.006 0.006 4.940 4.959 dbcsr_sort_indices 643 10.1 4.673 4.686 4.673 4.686 dbcsr_add_d 130 6.0 0.001 0.001 4.482 4.601 dbcsr_add_anytype 130 7.0 1.922 1.928 4.481 4.600 dbcsr_mm_accdrv_process 8119 10.0 0.489 0.554 4.469 4.488 dbcsr_dot 66 6.3 3.951 3.961 4.239 4.376 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.641 4.167 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.641 4.166 dbcsr_copy_into_existing 5 8.0 4.111 4.144 4.111 4.144 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.609 4.134 dbcsr_mm_accdrv_init 95 11.2 0.298 0.324 3.609 4.134 dbcsr_mm_accdrv_process_sort 8119 11.0 3.923 3.934 3.923 3.934 mp_waitall_1 2666 10.6 3.590 3.674 3.590 3.674 tree_to_linear_d 11 10.5 3.641 3.651 3.641 3.651 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=169.115, 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=84.70200000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.445, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.006, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.32, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.438, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.204, 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 51.399 51.400 lib_test 1 2.0 0.000 0.000 51.389 51.393 dbcsr_run_tests 3 3.0 0.000 0.000 51.388 51.392 test_multiplies_multiproc 3 4.0 0.001 0.001 39.859 39.994 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.866 30.870 multiply_cannon 9 6.0 0.208 0.394 20.421 20.884 multiply_cannon_loop 9 7.0 0.003 0.003 18.801 19.042 multiply_cannon_multrec 18 8.0 9.889 10.114 17.557 17.795 dbcsr_make_random_matrix 9 4.0 7.971 8.072 11.383 11.517 dbcsr_finalize 27 5.7 0.001 0.001 7.710 7.741 dbcsr_merge_all 18 6.5 3.807 3.812 7.592 7.625 dbcsr_mm_accdrv_process 8199 9.0 1.158 1.241 7.447 7.462 dbcsr_redistribute 9 5.0 3.710 3.739 6.240 6.255 make_m2s 18 6.0 0.001 0.001 5.354 5.389 make_images 18 7.0 0.381 0.396 5.315 5.348 dbcsr_mm_accdrv_process_sort 8199 10.0 5.112 5.134 5.112 5.134 make_images_data 18 8.0 0.001 0.001 3.125 3.151 hybrid_alltoall_any 18 9.0 2.574 2.602 3.070 3.099 mp_alltoall_d11v 27 6.0 2.242 2.255 2.242 2.255 tree_to_linear_d 9 7.0 1.957 1.983 1.957 1.983 dbcsr_data_copy_aa2 18 7.5 1.684 1.697 1.684 1.697 dbcsr_data_release 507 7.7 1.523 1.532 1.523 1.532 jit_kernel_multiply 6 10.0 1.177 1.252 1.177 1.252 dbcsr_data_new 354 7.4 1.106 1.153 1.106 1.153 dbcsr_checksum 6 5.0 1.059 1.061 1.067 1.067 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.399, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.91, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.889, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.971, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.112, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.807, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.71, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.046 216.946 216.946 qs_mol_dyn_low 1 2.0 0.004 0.004 215.326 215.363 qs_forces 6 3.8 0.001 0.001 134.504 134.504 qs_energies 6 4.8 0.001 0.001 126.841 126.841 scf_env_do_scf 6 5.8 0.000 0.000 119.837 119.837 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 112.303 112.303 velocity_verlet 5 3.0 0.003 0.003 103.788 103.839 rebuild_ks_matrix 119 8.1 0.001 0.001 92.911 92.912 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 92.910 92.912 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.647 87.649 fft_wrap_pw1pw2 2059 12.4 0.048 0.051 72.891 72.959 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.879 70.011 qs_vxc_create 119 10.1 0.004 0.004 58.799 58.799 xc_vxc_pw_create 119 11.1 1.638 1.648 58.795 58.795 qmmm_el_coupling 6 3.8 0.000 0.000 42.917 42.945 qmmm_elec_with_gaussian 6 4.8 0.025 0.025 42.911 42.938 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.751 41.487 xc_pw_derive 714 13.1 0.012 0.012 41.011 41.031 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.983 11.039 39.229 39.266 qmmm_elec_gaussian_low_G 6 6.8 35.671 36.373 35.671 36.373 qmmm_forces 6 3.8 0.002 0.002 34.684 34.684 qmmm_forces_with_gaussian 6 4.8 0.024 0.024 33.945 34.097 pw_gpu_r3dc1d_3d_ps 964 14.0 9.869 9.918 33.600 33.634 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.462 32.611 xc_rho_set_and_dset_create 119 12.1 2.579 2.588 29.332 29.361 xc_pw_divergence 119 12.1 0.007 0.007 27.376 27.377 qmmm_forces_gaussian_low_G 6 6.8 27.152 27.330 27.152 27.330 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.504 24.742 calculate_rho_elec 119 8.3 1.155 1.155 24.503 24.741 mp_alltoall_z22v 2059 16.4 18.399 18.673 18.399 18.673 density_rs2pw 119 9.3 0.010 0.010 18.145 18.387 sum_up_and_integrate 119 10.1 0.003 0.003 16.808 16.859 integrate_v_rspace 119 11.1 0.024 0.025 16.595 16.646 x_to_yz 1095 15.8 2.546 2.552 12.573 12.728 dbcsr_multiply_generic 2598 12.3 0.108 0.109 11.528 11.664 potential_pw2rs 119 12.1 0.036 0.036 10.866 10.867 yz_to_x 964 15.0 1.937 1.938 10.309 10.421 multiply_cannon 2598 13.3 0.250 0.251 9.779 10.063 qs_ks_ddapc 119 10.1 0.003 0.003 9.678 9.704 multiply_cannon_loop 2598 14.3 0.271 0.271 9.242 9.521 pw_gpu_sf 1095 15.8 8.754 8.800 8.754 8.800 pw_gpu_fg 964 15.0 8.263 8.391 8.263 8.391 init_scf_loop 6 6.8 0.000 0.000 7.531 7.531 qs_scf_new_mos 113 7.2 0.001 0.001 7.195 7.195 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.194 7.194 pw_gpu_ffc 1095 15.8 6.900 6.991 6.900 6.991 ot_scf_mini 113 9.2 0.002 0.002 6.898 6.900 multiply_cannon_multrec 5196 15.3 3.236 3.268 6.832 6.855 grid_integrate_task_list 119 12.1 5.704 5.755 5.704 5.755 xc_functional_eval 238 13.1 0.003 0.003 5.515 5.524 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.309 5.337 qmmm_forces_with_gaussian_LG 6 7.8 5.309 5.337 5.309 5.337 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.296 5.296 grid_collocate_task_list 119 9.3 5.159 5.199 5.159 5.199 pw_gpu_cff 964 15.0 5.085 5.117 5.085 5.117 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.081 5.113 qmmm_elec_with_gaussian_LG 6 7.8 5.080 5.113 5.080 5.113 pw_poisson_solve 125 9.9 0.004 0.004 5.089 5.090 ot_mini 113 10.2 0.001 0.001 4.813 4.814 init_scf_run 6 5.8 0.000 0.000 4.727 4.728 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.727 4.727 pw_derive 1089 13.4 4.397 4.408 4.397 4.408 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=216.946, 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=114.872, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.671, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.152, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.399, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.983, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.869, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 2d04320e24e5 ---> 8391b8342b00 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 247be20bdfa3 ---> Removed intermediate container 247be20bdfa3 ---> dade0cace7ae Step 46/46 : ENTRYPOINT [] ---> Running in 042cc244561f ---> Removed intermediate container 042cc244561f ---> b1c9ee33f58c [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built b1c9ee33f58c 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: 2026-07-05 07:59:10+00:00