StartDate: 2026-07-14 06:06:48+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 97cfbf5b46f7b027063859fdd8ce60b404b22a6c CommitTime: 2026-07-13 19:41:54 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix Bloch phases for fully symmetry-reduced k-point grids (#5581) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=97cfbf5b46f7b027063859fdd8ce60b404b22a6c 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 423.1MB 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 5a2aba542b08: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 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: 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 ---> 78f639e695eb 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 ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9af7ee0091f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9f81cd9ff682 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 50d2d0f800de Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 1c379957b923 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 0e847d68e766 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> f67f528b2829 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0c46e00e303c Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 0c4be4d22e54 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 3524a54c9553 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 3b8dd5f45ab6 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> b5edd4a373de Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> f60b8146a25b Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 01a8b66729ae Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> f1f19af2be20 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 41d67a55330f Step 34/46 : COPY ./src ./src ---> 00b7e344d623 Step 35/46 : COPY ./data ./data ---> a33463ff9bd1 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 94515923d296 Step 37/46 : COPY ./cmake ./cmake ---> 98cafed87ff3 Step 38/46 : COPY ./CMakeLists.txt . ---> a335b4c9c8cf Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 51dc86e3784c Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f20460715044 ==================== 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-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") 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-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/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-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.4s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f20460715044 ---> aa6f7f3e5c41 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 4fb46373b02f Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 4ef8a8c1a699 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4406e84904b1 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 16dc939434d5 ============== 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 0.027 0.028 101.567 101.567 qs_mol_dyn_low 1 2.0 0.005 0.005 101.134 101.136 qs_forces 11 3.9 0.002 0.002 101.084 101.084 qs_energies 11 4.9 0.001 0.001 89.904 89.906 scf_env_do_scf 11 5.9 0.001 0.001 74.476 74.476 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 63.672 63.672 velocity_verlet 10 3.0 0.001 0.002 62.329 62.346 rebuild_ks_matrix 119 8.3 0.001 0.001 27.528 27.531 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.527 27.530 dbcsr_multiply_generic 2286 12.5 0.150 0.153 25.891 25.894 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.547 25.550 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.010 22.024 calculate_rho_elec 119 8.7 0.884 0.890 22.009 22.023 qs_scf_new_mos 108 7.5 0.001 0.001 21.145 21.153 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.144 21.152 ot_scf_mini 108 9.5 0.003 0.003 19.165 19.168 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.932 16.963 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.585 14.618 sum_up_and_integrate 119 10.3 0.002 0.003 14.441 14.456 integrate_v_rspace 119 11.3 0.355 0.355 14.346 14.360 multiply_cannon 2286 13.5 0.353 0.363 13.043 13.050 multiply_cannon_loop 2286 14.5 0.273 0.275 11.909 11.920 ot_mini 108 10.5 0.001 0.001 11.191 11.193 density_rs2pw 119 9.7 0.008 0.008 11.024 11.190 make_m2s 4572 13.5 0.047 0.048 11.184 11.187 make_images 4572 14.5 1.162 1.168 11.001 11.003 init_scf_loop 11 6.9 0.000 0.000 10.720 10.720 grid_collocate_task_list 119 9.7 10.069 10.206 10.069 10.206 pw_gpu_r3dc1d_3d_ps 606 13.1 2.376 2.386 8.687 8.688 pw_gpu_c1dr3d_3d_ps 595 14.2 2.259 2.279 8.215 8.245 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.921 8.076 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.755 7.755 grid_integrate_task_list 119 12.3 7.435 7.449 7.435 7.449 prepare_preconditioner 11 7.9 0.000 0.000 7.387 7.389 make_preconditioner 11 8.9 0.000 0.000 7.387 7.389 init_scf_run 11 5.9 0.000 0.000 7.006 7.006 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.006 7.006 qs_ot_get_derivative 108 11.5 0.002 0.002 6.804 6.807 hybrid_alltoall_any 4725 16.4 4.897 4.927 6.630 6.651 potential_pw2rs 119 12.3 0.037 0.038 6.556 6.556 make_images_data 4572 15.5 0.058 0.058 6.527 6.542 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.246 6.498 multiply_cannon_multrec 4572 15.5 2.060 2.079 6.410 6.494 ot_diis_step 108 11.5 0.006 0.006 4.364 4.364 mp_alltoall_z22v 1201 15.6 4.292 4.332 4.292 4.332 build_core_ppl_forces 11 5.9 4.025 4.125 4.025 4.125 wfi_extrapolate 11 7.9 0.001 0.001 4.045 4.045 dbcsr_mm_accdrv_process 9594 16.2 0.963 0.965 3.968 4.027 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.957 4.004 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.783 3.785 apply_single 119 13.6 0.001 0.001 3.783 3.785 mp_waitall_1 64495 16.9 3.714 3.763 3.714 3.763 dbcsr_complete_redistribute 329 12.2 1.275 1.279 3.319 3.574 calculate_dm_sparse 119 9.5 0.001 0.001 3.452 3.463 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.424 3.454 qs_ot_get_p 119 10.4 0.002 0.002 3.403 3.405 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.097 3.097 multiply_cannon_sync_h2d 4572 15.5 3.031 3.055 3.031 3.055 transfer_rs2pw 487 10.6 0.008 0.009 2.658 2.857 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.812 2.815 pw_poisson_solve 119 10.3 0.003 0.003 2.742 2.745 yz_to_x 606 14.1 0.478 0.480 2.675 2.698 qs_create_task_list 11 7.9 0.000 0.000 2.565 2.639 generate_qs_task_list 11 8.9 1.175 1.187 2.565 2.639 x_to_yz 595 15.2 0.528 0.530 2.623 2.635 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.587 2.587 calculate_first_density_matrix 1 7.0 0.000 0.000 2.502 2.502 jit_kernel_multiply 10 15.6 2.390 2.449 2.390 2.449 transfer_rs2pw_140 130 11.5 1.535 1.552 2.213 2.421 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.366 2.368 cp_fm_cholesky_invert 11 10.9 2.315 2.315 2.315 2.315 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.285 2.286 pw_gpu_fg 606 14.1 2.213 2.220 2.213 2.220 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.202 2.203 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.081 2.092 build_core_ppl 11 7.9 2.036 2.073 2.036 2.073 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.567, 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=70.84899999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.069, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.435, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.897, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.292, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.025, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.029 95.525 95.525 qs_mol_dyn_low 1 2.0 0.004 0.005 95.085 95.088 qs_forces 11 3.9 0.002 0.002 95.036 95.036 qs_energies 11 4.9 0.001 0.001 83.640 83.641 scf_env_do_scf 11 5.9 0.001 0.001 67.489 67.489 velocity_verlet 10 3.0 0.002 0.002 61.084 61.102 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.193 56.193 rebuild_ks_matrix 107 8.3 0.001 0.001 25.630 25.631 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.629 25.630 dbcsr_multiply_generic 1966 12.4 0.133 0.133 25.243 25.272 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.410 23.410 qs_scf_new_mos 96 7.5 0.001 0.001 19.880 19.885 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.880 19.884 ot_scf_mini 96 9.5 0.003 0.003 18.130 18.132 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.772 17.783 calculate_rho_elec 107 8.7 0.797 0.800 17.771 17.782 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.350 15.400 sum_up_and_integrate 107 10.3 0.002 0.002 13.459 13.484 integrate_v_rspace 107 11.3 0.321 0.322 13.373 13.398 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.229 13.298 multiply_cannon 1966 13.4 0.300 0.305 12.181 12.609 make_m2s 3932 13.4 0.041 0.042 11.568 12.008 make_images 3932 14.4 1.252 1.449 11.406 11.843 init_scf_loop 11 6.9 0.000 0.000 11.213 11.213 multiply_cannon_loop 1966 14.4 0.236 0.236 10.809 10.817 ot_mini 96 10.5 0.001 0.001 10.566 10.566 density_rs2pw 107 9.7 0.007 0.007 9.993 10.123 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.669 8.670 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.028 8.162 pw_gpu_r3dc1d_3d_ps 546 13.1 2.240 2.345 7.935 7.944 prepare_preconditioner 11 7.9 0.000 0.000 7.676 7.690 make_preconditioner 11 8.9 0.000 0.000 7.675 7.690 pw_gpu_c1dr3d_3d_ps 535 14.2 2.045 2.073 7.388 7.429 grid_integrate_task_list 107 12.3 7.204 7.231 7.204 7.231 hybrid_alltoall_any 4079 16.3 4.793 5.216 7.098 7.178 grid_collocate_task_list 107 9.7 6.948 7.044 6.948 7.044 make_images_data 3932 15.4 0.051 0.051 6.880 6.940 init_scf_run 11 5.9 0.000 0.000 6.820 6.820 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.819 6.819 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.492 6.753 qs_ot_get_derivative 96 11.5 0.002 0.002 6.185 6.186 multiply_cannon_multrec 3932 15.4 1.814 1.844 5.920 5.992 potential_pw2rs 107 12.3 0.033 0.034 5.847 5.848 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.318 4.474 mp_waitall_1 55487 16.8 3.885 4.449 3.885 4.449 ot_diis_step 96 11.5 0.005 0.005 4.360 4.360 build_core_ppl_forces 11 5.9 4.063 4.161 4.063 4.161 mp_alltoall_z22v 1081 15.6 3.904 4.047 3.904 4.047 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 4.044 4.045 apply_single 107 13.6 0.001 0.001 4.043 4.045 wfi_extrapolate 11 7.9 0.001 0.001 4.024 4.024 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.924 3.954 dbcsr_mm_accdrv_process 8450 16.1 0.764 1.240 3.763 3.807 dbcsr_complete_redistribute 317 12.2 1.234 1.250 3.494 3.751 qs_create_task_list 11 7.9 0.000 0.000 3.479 3.600 generate_qs_task_list 11 8.9 1.465 1.480 3.478 3.600 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.230 3.230 calculate_dm_sparse 107 9.5 0.001 0.001 3.119 3.124 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.970 2.973 qs_ot_get_p 107 10.4 0.001 0.001 2.955 2.956 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.852 2.906 jit_kernel_multiply 13 15.6 2.449 2.884 2.449 2.884 multiply_cannon_sync_h2d 3932 15.4 2.758 2.763 2.758 2.763 yz_to_x 546 14.1 0.426 0.433 2.453 2.564 transfer_rs2pw 439 10.6 0.007 0.007 2.359 2.498 pw_poisson_solve 107 10.3 0.003 0.003 2.455 2.458 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.445 2.446 calculate_first_density_matrix 1 7.0 0.000 0.000 2.366 2.367 x_to_yz 535 15.2 0.469 0.473 2.345 2.365 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.278 2.328 cp_fm_cholesky_invert 11 10.9 2.290 2.290 2.290 2.290 transfer_rs2pw_140 118 11.5 1.391 1.408 1.960 2.106 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.061 2.061 build_core_ppl 11 7.9 2.012 2.035 2.012 2.035 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.743 1.995 build_kinetic_matrix_low 22 6.9 1.868 1.872 1.965 1.970 pw_gpu_fg 546 14.1 1.950 1.955 1.950 1.955 build_overlap_matrix_low 22 6.9 1.817 1.830 1.909 1.921 qs_ot_p2m_diag 44 11.0 0.076 0.078 1.920 1.921 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=95.525, 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=68.613, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.204, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.948, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.793, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.063, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.904, 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 0.045 0.046 244.669 244.669 qs_mol_dyn_low 1 2.0 0.005 0.005 243.931 243.934 qs_forces 11 3.9 0.002 0.002 243.880 243.880 qs_energies 11 4.9 0.001 0.001 211.771 211.772 velocity_verlet 10 3.0 0.001 0.002 192.455 192.473 scf_env_do_scf 11 5.9 0.001 0.002 190.674 190.675 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.489 166.489 rebuild_ks_matrix 117 8.5 0.001 0.001 126.194 126.204 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 126.193 126.203 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.265 112.275 fft_wrap_pw1pw2 2000 12.9 0.047 0.047 70.218 70.251 qs_vxc_create 117 10.5 0.004 0.004 67.099 67.107 xc_vxc_pw_create 117 11.5 1.490 1.495 67.095 67.103 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.550 66.602 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.724 61.732 calculate_rho_elec 117 8.9 1.254 1.257 61.723 61.731 sum_up_and_integrate 117 10.5 0.003 0.003 44.525 44.574 integrate_v_rspace 117 11.5 0.222 0.222 44.327 44.377 grid_collocate_task_list 117 9.9 41.862 41.990 41.862 41.990 xc_pw_derive 702 13.5 0.010 0.010 39.207 39.216 xc_rho_set_and_dset_create 117 12.5 0.946 0.950 39.107 39.120 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.779 10.815 37.664 37.669 grid_integrate_task_list 117 12.5 33.095 33.144 33.095 33.144 pw_gpu_r3dc1d_3d_ps 947 14.5 9.633 9.683 32.495 32.523 xc_pw_divergence 117 12.5 0.006 0.006 26.098 26.110 init_scf_loop 14 6.8 0.001 0.001 24.119 24.119 mp_alltoall_z22v 2000 16.9 18.701 18.802 18.701 18.802 density_rs2pw 117 9.9 0.009 0.010 18.578 18.711 dbcsr_multiply_generic 2035 12.5 0.146 0.146 18.266 18.302 xc_functional_eval 117 13.5 0.002 0.002 17.745 17.759 pbe_lda_eval 117 14.5 17.744 17.757 17.744 17.757 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.212 17.388 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.715 14.717 qs_scf_new_mos 106 7.8 0.001 0.001 13.514 13.517 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.513 13.516 x_to_yz 1053 16.2 2.659 2.662 12.534 12.580 ot_scf_mini 106 9.8 0.003 0.003 12.098 12.104 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.592 11.593 potential_pw2rs 117 12.5 0.060 0.060 11.010 11.010 yz_to_x 947 15.5 1.877 1.881 10.704 10.751 multiply_cannon 2035 13.5 0.302 0.305 9.144 9.164 init_scf_run 11 5.9 0.000 0.000 9.001 9.001 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.001 9.001 build_core_ppl_forces 11 5.9 8.749 8.934 8.749 8.934 prepare_preconditioner 14 7.8 0.000 0.000 8.508 8.511 make_preconditioner 14 8.8 0.000 0.000 8.508 8.511 pw_gpu_sf 1053 16.2 8.432 8.444 8.432 8.444 multiply_cannon_loop 2035 14.5 0.246 0.247 8.105 8.133 make_m2s 4070 13.5 0.044 0.045 7.604 7.607 pw_gpu_fg 947 15.5 7.457 7.478 7.457 7.478 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.410 7.461 make_images 4070 14.5 1.015 1.025 7.419 7.420 ot_mini 106 10.8 0.001 0.001 7.359 7.365 wfi_extrapolate 11 7.9 0.002 0.002 7.017 7.017 pw_gpu_ffc 1053 16.2 5.900 5.907 5.900 5.907 build_kinetic_matrix_low 22 6.9 5.384 5.411 5.475 5.503 build_overlap_matrix_low 22 6.9 5.288 5.292 5.367 5.371 pw_poisson_solve 117 10.5 0.003 0.003 4.839 4.851 pw_gpu_cff 947 15.5 4.638 4.648 4.638 4.648 qs_ot_get_derivative 106 11.8 0.002 0.002 4.548 4.553 transfer_rs2pw 479 10.8 0.009 0.010 4.315 4.506 multiply_cannon_multrec 4070 15.5 1.759 1.766 4.275 4.285 make_full_single_inverse 14 9.8 0.002 0.002 4.253 4.255 pw_derive 1053 13.8 4.226 4.239 4.226 4.239 make_images_data 4070 15.5 0.055 0.055 3.990 4.003 hybrid_alltoall_any 4213 16.4 2.790 2.790 3.977 3.990 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.806 3.843 transfer_rs2pw_200 128 11.7 2.588 2.632 3.581 3.779 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.493 3.646 build_core_ppl 11 7.9 3.349 3.402 3.349 3.402 mp_waitall_1 57459 16.9 3.395 3.397 3.395 3.397 transfer_pw2rs 479 13.4 0.006 0.006 3.113 3.117 pw_copy 1755 13.0 2.813 2.825 2.813 2.825 ot_diis_step 106 11.8 0.005 0.005 2.791 2.791 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.664 2.704 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.663 2.663 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.628 2.628 qs_create_task_list 11 7.9 0.000 0.000 2.501 2.517 generate_qs_task_list 11 8.9 1.408 1.430 2.501 2.517 transfer_pw2rs_200 128 14.1 1.615 1.622 2.494 2.497 gev_build_subspace 23 11.5 0.010 0.010 2.452 2.453 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.396 2.401 apply_single 120 13.8 0.001 0.001 2.395 2.400 dbcsr_complete_redistribute 323 11.8 0.917 0.957 2.187 2.370 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.282 2.290 2.288 2.296 dbcsr_mm_accdrv_process 9388 16.2 0.910 0.989 2.250 2.254 pw_poisson_set 118 11.5 0.005 0.005 2.205 2.218 calculate_dm_sparse 117 9.7 0.001 0.001 2.124 2.127 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.017 2.022 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.936 1.938 pw_integral_ab_c1d_c1d_gs 117 11.5 1.824 1.829 1.850 1.854 multiply_cannon_sync_h2d 4070 15.5 1.760 1.762 1.760 1.762 qs_ot_get_p 120 10.5 0.001 0.001 1.687 1.694 pw_axpy 1170 12.0 1.655 1.658 1.655 1.658 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.461 1.504 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.486 1.488 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.331 1.486 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.443 1.445 dbcsr_merge_single_wm 4070 16.5 0.136 0.139 1.373 1.374 cp_fm_cholesky_invert 14 10.8 1.364 1.364 1.364 1.364 mp_sendrecv_dv 479 12.8 1.217 1.363 1.217 1.363 calculate_rho_core 11 7.9 0.168 0.169 1.255 1.308 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.241 1.256 dbcsr_dot 1125 12.2 1.178 1.181 1.249 1.251 calculate_first_density_matrix 1 7.0 0.000 0.000 1.156 1.156 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.965 1.000 dbcsr_sort_data 4070 17.5 0.961 0.965 0.961 0.965 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.953 0.954 dbcsr_finalize 4628 13.9 0.061 0.061 0.911 0.939 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.762 0.916 jit_kernel_multiply 10 15.0 0.818 0.889 0.818 0.889 dbcsr_merge_all 4098 15.1 0.182 0.182 0.801 0.829 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.815 0.816 build_core_ppnl_forces 11 5.9 0.805 0.816 0.805 0.816 dbcsr_copy 7812 13.3 0.204 0.205 0.794 0.796 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.790 0.791 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.785 0.787 calculate_ptrace_kp 234 9.5 0.001 0.001 0.784 0.786 mp_alltoall_d11v 1899 13.8 0.766 0.784 0.766 0.784 grid_create_task_list 11 9.9 0.768 0.783 0.768 0.783 cp_fm_cholesky_decompose 28 10.5 0.699 0.734 0.699 0.734 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.701 0.716 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.668 0.668 make_images_pack 4070 15.5 0.644 0.645 0.658 0.659 cp_fm_uplo_to_full 47 13.4 0.495 0.654 0.495 0.654 qs_init_subsys 1 2.0 0.001 0.001 0.653 0.653 qs_env_setup 1 3.0 0.000 0.000 0.645 0.646 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.645 0.646 pw_env_rebuild 1 5.0 0.000 0.000 0.645 0.646 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.632 0.633 cp_fm_diag_elpa_base 19 14.0 0.622 0.625 0.632 0.632 pw_grid_setup 4 6.0 0.000 0.000 0.619 0.620 pw_grid_setup_internal 4 7.0 0.006 0.007 0.608 0.610 mp_sum_d 3821 11.6 0.428 0.606 0.428 0.606 transfer_rs2pw_70 117 11.9 0.393 0.396 0.567 0.572 make_basis_sm 14 9.3 0.001 0.001 0.557 0.558 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.557 0.557 pw_zero 585 13.0 0.554 0.557 0.554 0.557 dbcsr_copy_into_existing 22 7.9 0.534 0.534 0.534 0.535 acc_transpose_blocks 4070 15.5 0.024 0.024 0.530 0.533 dbcsr_mm_accdrv_process_sort 9388 17.2 0.522 0.527 0.522 0.527 pw_grid_sort 4 8.0 0.361 0.364 0.488 0.492 transfer_pw2rs_70 117 14.5 0.314 0.315 0.480 0.480 dbcsr_sort_indices 10929 16.5 0.436 0.438 0.436 0.438 calculate_ecore_overlap 22 5.9 0.001 0.001 0.225 0.418 compute_matrix_w 11 5.9 0.000 0.000 0.415 0.418 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.415 0.418 parallel_gemm_fm_cosma 96 8.9 0.412 0.414 0.412 0.414 ot_scf_init 14 7.8 0.002 0.002 0.396 0.397 reorthogonalize_vectors 10 9.0 0.000 0.000 0.394 0.394 mp_sum_l 6134 13.5 0.336 0.393 0.336 0.393 dbcsr_data_copy_aa2 2343 15.5 0.382 0.392 0.382 0.392 mp_alltoall_i22 633 13.6 0.205 0.353 0.205 0.353 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.226 0.227 0.347 0.348 dbcsr_desymmetrize_deep 143 11.8 0.088 0.088 0.330 0.332 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.327 0.330 dbcsr_add_d 1795 13.1 0.003 0.003 0.324 0.325 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.321 0.322 distribute_tasks 11 9.9 0.310 0.313 0.310 0.313 setup_rec_index_2d 4070 14.5 0.306 0.307 0.306 0.307 pw_scale 468 12.0 0.304 0.305 0.304 0.305 integrate_v_core_rspace 11 7.9 0.071 0.071 0.289 0.289 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.267 0.268 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.262 0.264 pw_multiply_with 117 11.5 0.261 0.263 0.261 0.263 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.256 0.263 dbcsr_make_untransposed_blocks 2481 13.4 0.240 0.241 0.252 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=244.669, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=122.48800000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.862, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.095, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.701, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.744, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.779, 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 0.195 0.197 927.749 927.750 qs_mol_dyn_low 1 2.0 0.004 0.004 925.304 925.307 qs_forces 11 3.9 0.002 0.002 925.250 925.250 qs_energies 11 4.9 0.001 0.001 831.214 831.214 scf_env_do_scf 11 5.9 0.001 0.002 791.909 791.910 velocity_verlet 10 3.0 0.002 0.002 737.380 737.400 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 712.319 712.319 rebuild_ks_matrix 117 8.5 0.001 0.001 641.456 641.460 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 641.455 641.459 qs_ks_update_qs_env 119 7.8 0.001 0.001 562.444 562.447 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 438.229 438.383 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 420.315 420.466 qs_vxc_create 117 10.5 0.004 0.004 398.145 398.162 xc_vxc_pw_create 117 11.5 4.768 4.771 398.141 398.158 xc_rho_set_and_dset_create 117 12.5 6.105 6.122 268.271 268.435 qs_rho_update_rho_low 117 7.9 0.002 0.002 228.566 228.569 calculate_rho_elec 234 8.9 6.975 6.979 228.565 228.568 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.338 123.433 219.940 219.992 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.066 125.249 218.194 218.297 sum_up_and_integrate 117 10.5 0.005 0.005 188.562 188.842 xc_pw_derive 702 13.5 0.012 0.012 188.449 188.502 integrate_v_rspace 234 11.5 0.439 0.441 187.671 187.945 density_rs2pw 234 9.9 0.022 0.022 167.329 167.676 xc_functional_eval 234 13.5 0.004 0.004 163.771 163.927 libxc_lda_eval 234 14.5 163.761 163.917 163.767 163.923 xc_pw_divergence 117 12.5 0.007 0.007 123.746 123.802 potential_pw2rs 234 12.5 0.291 0.296 98.751 98.797 grid_integrate_task_list 234 12.5 88.480 88.801 88.480 88.801 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.791 79.791 init_scf_loop 13 6.8 0.001 0.001 79.524 79.524 mp_alltoall_z22v 3053 16.6 72.676 73.242 72.676 73.242 grid_collocate_task_list 234 9.9 54.127 54.479 54.127 54.479 yz_to_x 1532 15.1 7.832 7.845 45.105 45.450 x_to_yz 1521 16.1 9.668 9.682 45.070 45.266 transfer_rs2pw 947 10.9 0.021 0.021 36.359 36.739 transfer_rs2pw_400 245 11.8 26.144 26.187 31.850 32.235 pw_gpu_sf 1521 16.1 31.345 31.393 31.345 31.393 pw_gpu_fg 1532 15.1 30.476 30.524 30.476 30.524 transfer_pw2rs 947 13.5 0.017 0.017 29.963 29.965 transfer_pw2rs_400 245 14.3 21.403 21.413 26.637 26.639 init_scf_run 11 5.9 0.000 0.000 25.131 25.131 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.131 25.131 wfi_extrapolate 11 7.9 0.002 0.002 21.418 21.418 pw_gpu_ffc 1521 16.1 20.159 20.160 20.159 20.160 dbcsr_multiply_generic 2100 12.6 0.149 0.150 18.793 19.085 pw_poisson_solve 117 10.5 0.004 0.004 18.014 18.023 pw_gpu_cff 1532 15.1 17.390 17.400 17.390 17.400 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.045 14.232 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.106 14.113 qs_scf_new_mos 106 7.8 0.001 0.001 13.773 13.776 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.772 13.775 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.679 13.679 pw_derive 1053 13.8 12.633 12.675 12.633 12.675 ot_scf_mini 106 9.8 0.003 0.003 12.349 12.352 pw_copy 2223 13.1 9.582 9.597 9.582 9.597 multiply_cannon 2100 13.6 0.314 0.316 9.287 9.306 mp_waitall_1 59747 17.0 8.726 8.753 8.726 8.753 prepare_preconditioner 13 7.8 0.000 0.000 8.557 8.559 make_preconditioner 13 8.8 0.000 0.000 8.557 8.559 pw_integral_ab_c1d_c1d_gs 117 11.5 8.227 8.229 8.530 8.536 multiply_cannon_loop 2100 14.6 0.254 0.255 8.236 8.242 make_m2s 4200 13.6 0.045 0.045 7.614 7.616 ot_mini 106 10.8 0.001 0.001 7.458 7.462 make_images 4200 14.6 1.025 1.036 7.430 7.433 mp_sendrecv_dv 947 12.9 6.926 7.269 6.926 7.269 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.091 7.106 pw_poisson_set 118 11.5 0.006 0.006 7.031 7.040 build_core_ppl_forces 11 5.9 6.526 6.703 6.526 6.703 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.209 6.241 pw_axpy 1638 11.7 6.094 6.111 6.094 6.111 calculate_rho_core 11 7.9 0.453 0.454 5.049 5.081 build_kinetic_matrix_low 22 6.9 4.708 4.716 4.792 4.800 build_overlap_matrix_low 22 6.9 4.689 4.689 4.762 4.763 qs_ot_get_derivative 106 11.8 0.002 0.002 4.659 4.662 multiply_cannon_multrec 4200 15.6 1.781 1.782 4.364 4.390 make_full_single_inverse 13 9.8 0.002 0.002 4.182 4.183 hybrid_alltoall_any 4338 16.5 2.786 2.800 4.001 4.026 make_images_data 4200 15.6 0.056 0.056 3.981 3.998 transfer_rs2pw_140 234 11.9 2.795 2.798 3.774 3.776 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.583 3.725 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.841 2.860 ot_diis_step 106 11.8 0.005 0.005 2.778 2.778 transfer_pw2rs_140 234 14.5 1.723 1.724 2.680 2.681 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.679 2.679 build_core_ppl 11 7.9 2.632 2.672 2.632 2.672 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.642 2.643 gev_build_subspace 22 11.5 0.010 0.010 2.480 2.480 dbcsr_complete_redistribute 312 11.8 1.001 1.012 2.306 2.463 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.358 2.359 apply_single 119 13.8 0.001 0.001 2.358 2.359 dbcsr_mm_accdrv_process 9484 16.3 0.617 0.618 2.319 2.340 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.264 2.270 2.270 2.276 pw_zero 702 12.6 2.249 2.255 2.249 2.255 qs_init_subsys 1 2.0 0.001 0.001 2.170 2.170 calculate_dm_sparse 117 9.7 0.001 0.001 2.160 2.162 qs_env_setup 1 3.0 0.000 0.000 2.161 2.162 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.161 2.161 pw_env_rebuild 1 5.0 0.000 0.000 2.161 2.161 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.144 2.146 pw_grid_setup 4 6.0 0.000 0.000 2.095 2.096 pw_grid_setup_internal 4 7.0 0.021 0.022 2.063 2.063 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.972 1.974 qs_create_task_list 11 7.9 0.000 0.000 1.809 1.858 generate_qs_task_list 11 8.9 0.934 0.947 1.809 1.858 qs_ot_get_p 119 10.6 0.001 0.001 1.806 1.807 multiply_cannon_sync_h2d 4200 15.6 1.755 1.807 1.755 1.807 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.699 1.723 pw_grid_sort 4 8.0 1.244 1.265 1.684 1.716 mp_sum_d 3885 11.5 1.180 1.535 1.180 1.535 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.489 1.489 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.347 1.488 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.485 1.485 integrate_v_core_rspace 11 7.9 0.160 0.161 1.377 1.379 dbcsr_merge_single_wm 4200 16.6 0.134 0.134 1.372 1.373 cp_fm_cholesky_invert 13 10.8 1.291 1.291 1.291 1.291 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.264 1.280 dbcsr_dot 1134 12.2 1.179 1.182 1.244 1.250 calculate_first_density_matrix 1 7.0 0.000 0.000 1.233 1.234 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.211 1.229 jit_kernel_multiply 12 15.0 1.173 1.190 1.173 1.190 pw_scale 585 11.9 1.125 1.129 1.125 1.129 mp_sum_l 6329 13.5 0.718 1.002 0.718 1.002 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.976 0.976 dbcsr_finalize 4788 14.0 0.064 0.065 0.950 0.964 dbcsr_sort_data 4200 17.6 0.960 0.961 0.960 0.961 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.791 0.932 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=927.749, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=354.428, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=163.761, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.066, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.338, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.48, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.676, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.020 104.867 104.867 qs_energies 1 2.0 0.000 0.000 104.532 104.533 mp2_main 1 3.0 0.000 0.000 97.886 97.887 mp2_gpw_main 1 4.0 0.000 0.000 96.183 96.185 rpa_ri_compute_en 1 5.0 0.000 0.000 87.926 87.928 rpa_num_int 1 6.0 0.001 0.001 87.918 87.919 dbt_total 2336 9.6 0.021 0.022 70.106 70.107 compute_mat_P_omega 1 7.0 0.001 0.002 69.827 69.827 compute_mat_P_omega_contract 10 8.0 5.290 5.339 69.518 69.524 dbt_contract 787 11.0 0.049 0.050 46.295 46.296 dbt_tas_total 1149 12.2 0.142 0.144 36.081 36.081 dbt_tas_multiply 807 12.1 0.003 0.003 35.376 35.377 dbt_tas_dbm 807 14.1 0.006 0.006 27.757 27.757 dbm_multiply 807 16.1 26.389 26.589 26.389 26.589 compute_mat_P_omega_calc_M_occ 250 9.0 5.305 5.356 24.414 24.414 dbt_copy 1107 10.7 0.067 0.067 24.048 24.318 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.920 18.209 dbt_reshape 594 11.8 6.672 6.812 16.163 16.185 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.277 15.277 compute_QP_energies 1 7.0 0.000 0.000 12.266 12.266 compute_self_energy_cubic_gw 1 8.0 0.119 0.120 12.265 12.265 dbt_tas_reserve_blocks_index 3266 14.3 0.678 0.681 10.496 10.663 dbm_reserve_blocks 3634 15.3 10.104 10.277 10.104 10.277 dbt_crop 1042 12.0 6.640 6.785 8.882 9.066 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.878 8.878 dbt_reserve_blocks_index 2347 13.0 0.335 0.337 8.802 8.851 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.600 8.670 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.247 8.247 mp_waitall_2 2656 15.9 7.656 7.701 7.656 7.701 dbt_tas_mm_2 251 15.0 0.003 0.003 7.573 7.573 dbt_communicate_buffer 594 12.8 0.012 0.013 6.953 7.000 scf_env_do_scf 1 3.0 0.000 0.000 6.074 6.074 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.074 6.074 contract_cubic_gw 21 9.0 0.000 0.000 5.857 5.857 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.567 5.580 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.335 5.355 dbt_tas_copy 511 11.5 2.525 2.628 4.378 4.596 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.540 4.586 multiply_cannon 30 9.1 0.009 0.013 4.346 4.387 multiply_cannon_loop 30 10.1 0.004 0.004 4.290 4.333 get_2c_integrals 1 6.0 0.000 0.000 3.813 3.813 multiply_cannon_multrec 60 11.1 0.247 0.252 3.731 3.735 dbcsr_mm_accdrv_process 328 12.3 0.721 1.420 3.206 3.206 jit_kernel_multiply 17 12.1 2.478 3.177 2.478 3.177 mp_sync 8688 11.6 2.648 3.147 2.648 3.147 qs_scf_new_mos 17 5.0 0.000 0.000 3.103 3.139 compute_2c_integrals 1 7.0 0.000 0.000 3.041 3.041 trace_sigma_gw 21 9.0 0.396 0.397 2.794 2.794 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.462 2.465 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.445 2.461 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.224 0.226 2.317 2.446 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.003 2.436 2.439 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.418 2.426 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.405 2.408 rebuild_ks_matrix 17 6.0 0.000 0.000 2.398 2.401 dbm_copy 1614 15.1 2.382 2.390 2.382 2.390 fill_fm_L_from_L_loc_non_block 1 9.0 2.348 2.364 2.348 2.364 build_3c_integrals 5 6.0 1.472 1.520 2.107 2.236 dbt_split_copyback 70 10.6 0.887 0.888 2.192 2.201 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=104.867, 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=47.406000000000006, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.389, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.104, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.656, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.672, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.64, 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 0.023 0.026 199.478 199.478 qs_forces 1 2.0 0.000 0.000 198.996 198.996 rebuild_ks_matrix 7 6.6 0.000 0.000 194.950 194.951 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 194.950 194.951 hfx_ks_matrix 7 8.6 0.000 0.000 190.943 190.944 dbt_total 849 11.0 0.009 0.009 141.227 141.227 hfx_ri_update_ks 7 9.6 0.000 0.000 107.793 107.793 hfx_ri_update_ks_Pmat 7 10.6 22.315 22.364 107.788 107.788 qs_energies 1 3.0 0.000 0.000 102.946 102.946 scf_env_do_scf 1 4.0 0.000 0.000 101.001 101.001 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.945 98.945 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.013 96.013 hfx_ri_update_forces 1 7.0 1.080 1.092 83.148 83.149 dbt_contract 207 12.4 0.050 0.050 79.628 79.628 dbt_tas_total 369 13.4 0.077 0.079 65.454 65.454 dbt_tas_multiply 216 13.5 0.001 0.001 62.644 62.644 dbt_copy 423 11.8 0.045 0.046 56.463 57.277 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.202 54.202 dbt_tas_dbm 216 15.5 0.002 0.002 48.895 48.895 init_scf_loop 2 5.0 0.000 0.000 46.797 46.798 dbm_multiply 216 17.5 46.043 46.235 46.043 46.235 hfx_ri_forces_Pmat_3c 1 8.0 3.606 3.664 46.119 46.198 dbt_reshape 175 13.2 18.992 19.326 43.347 43.774 precalc_derivatives 1 8.0 1.974 2.000 30.495 30.495 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.035 30.035 mp_waitall_2 1022 16.5 22.444 22.615 22.444 22.615 dbt_tas_mm_2 91 16.5 0.001 0.001 20.616 20.616 dbt_communicate_buffer 175 14.2 0.004 0.005 18.548 18.736 dbt_tas_reserve_blocks_index 1323 15.4 1.769 1.769 17.876 18.316 dbm_reserve_blocks 1491 16.3 16.740 17.188 16.740 17.188 dbt_crop 372 13.7 12.905 13.047 16.725 17.002 build_3c_derivatives 3 9.0 2.571 2.614 16.760 16.761 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.650 16.650 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.228 15.384 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.345 15.345 dbt_reserve_blocks_index 889 14.5 0.650 0.651 14.698 14.812 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.416 14.522 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.498 14.498 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.659 10.986 dbt_tas_copy 248 12.5 4.184 4.319 7.779 8.232 mp_sync 2901 12.8 6.956 7.573 6.956 7.573 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.636 5.636 dbt_tas_replicate 168 15.1 2.313 2.313 5.091 5.114 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.736 4.738 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.704 1.707 4.463 4.466 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=199.478, 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=72.94400000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.043, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.444, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.315, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.992, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.74, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.010 103.568 103.568 qs_energies 1 2.0 0.000 0.000 103.379 103.379 mp2_main 1 3.0 0.000 0.000 96.284 96.284 mp2_gpw_main 1 4.0 0.001 0.001 95.860 95.860 mp2_ri_gpw_compute_in 1 5.0 0.573 0.583 51.911 51.917 mp2_ri_gpw_compute_en 1 5.0 0.101 0.104 43.885 43.892 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 43.640 43.642 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.946 12.953 41.234 41.236 dbcsr_multiply_generic 2666 8.0 0.166 0.166 22.860 22.920 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 21.931 21.991 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.729 0.730 16.269 16.276 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.018 16.062 16.148 local_gemm 1040 8.0 15.540 15.546 15.540 15.546 make_m2s 5332 9.0 0.058 0.059 12.882 12.940 make_images 5332 10.0 2.296 2.313 12.692 12.752 multiply_cannon 2666 9.0 0.414 0.418 9.290 9.405 hybrid_alltoall_any 6683 11.6 8.507 8.583 8.789 8.860 make_images_data 5332 11.0 0.070 0.071 8.691 8.768 multiply_cannon_loop 2666 10.0 0.201 0.205 8.129 8.229 integrate_v_rspace 1338 8.0 1.058 1.073 7.805 7.837 get_2c_integrals 1 6.0 0.005 0.005 7.692 7.696 fft_wrap_pw1pw2 26668 10.4 0.146 0.153 7.538 7.627 collocate_function 1328 8.0 5.146 5.199 7.170 7.246 compute_2c_integrals 1 7.0 0.007 0.008 7.119 7.120 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 6.831 6.933 mp2_eri_2c_integrate_gpw 1 9.0 2.125 2.163 6.817 6.927 scf_env_do_scf 1 3.0 0.000 0.000 6.221 6.222 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.221 6.222 mp2_ri_gpw_compute_en_comm 221 7.0 1.051 1.055 5.799 5.859 grid_integrate_task_list 1338 9.0 5.413 5.432 5.413 5.432 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.544 3.552 5.400 5.428 mp2_ri_gpw_compute_en_ener 1040 7.0 5.052 5.098 5.052 5.098 qs_scf_new_mos 10 5.0 0.000 0.000 4.510 4.512 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.348 4.443 multiply_cannon_multrec 2676 11.0 1.842 1.870 4.011 4.046 pw_gpu_r3dc1d_3d 13282 12.2 3.686 3.817 3.686 3.817 mp_sendrecv_dm3 442 8.0 3.705 3.754 3.705 3.754 eigensolver 11 5.8 0.001 0.002 3.192 3.193 potential_pw2rs 2666 10.0 0.103 0.105 2.654 2.707 pw_gpu_c1dr3d_3d 13280 12.7 2.609 2.645 2.609 2.645 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.515 2.516 cp_fm_diag_elpa_base 11 7.8 2.422 2.443 2.514 2.514 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.301 2.320 replicate_iaK_2intgroup 1 6.0 2.118 2.120 2.259 2.260 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.247 2.248 collocate_single_gaussian 1328 10.0 0.099 0.103 2.240 2.246 fill_local_i_aL 884 7.5 2.212 2.220 2.212 2.220 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.123 2.191 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.568, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=56.016, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.54, 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=12.946, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.507, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.413, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.146, 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 0.076 0.077 207.670 207.670 qs_energies 1 2.0 0.000 0.000 206.544 206.544 scf_env_do_scf 1 3.0 0.000 0.000 192.924 192.924 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.924 192.924 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.949 104.955 rebuild_ks_matrix 15 6.0 0.000 0.000 104.744 104.749 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.744 104.749 qs_vxc_create 15 8.0 0.058 0.116 61.570 61.590 qs_scf_new_mos 15 5.0 0.000 0.001 56.188 56.189 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 53.936 54.059 calculate_dispersion_nonloc 15 9.0 11.144 11.167 52.878 52.909 eigensolver 15 6.0 0.002 0.002 45.944 46.081 sum_up_and_integrate 15 8.0 0.000 0.000 41.583 41.605 integrate_v_rspace 15 9.0 0.046 0.047 41.559 41.580 grid_integrate_task_list 15 10.0 34.150 34.156 34.150 34.156 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.229 29.229 calculate_rho_elec 16 6.0 0.187 0.188 29.228 29.229 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.224 28.229 cp_fm_diag_elpa_base 15 8.0 26.333 26.932 28.218 28.218 pw_gpu_c1dr3d_3d_ps 585 12.1 5.753 5.832 27.983 28.066 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.965 28.025 pw_gpu_r3dc1d_3d_ps 501 11.9 5.392 5.603 25.919 25.958 grid_collocate_task_list 16 7.0 17.373 17.380 17.373 17.380 cp_fm_cholesky_restore 45 7.0 15.728 16.473 15.728 16.473 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.628 13.651 density_rs2pw 16 7.0 0.002 0.002 11.658 11.669 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.249 10.249 mp_alltoall_z22v 1086 14.0 9.553 9.863 9.553 9.863 vdW_energy 15 10.0 9.697 9.763 9.697 9.763 pw_gpu_ffc 585 13.1 8.975 8.996 8.975 8.996 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.886 8.971 xc_vxc_pw_create 15 9.0 0.188 0.188 8.634 8.640 pw_gpu_cff 501 12.9 8.494 8.504 8.494 8.504 potential_pw2rs 15 10.0 0.007 0.007 7.362 7.390 pw_gpu_sf 585 13.1 7.007 7.016 7.007 7.016 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.957 7.000 pw_gpu_fg 501 12.9 6.650 6.697 6.650 6.697 x_to_yz 585 13.1 1.090 1.092 6.213 6.230 dbcsr_complete_redistribute 46 8.3 1.823 1.824 5.973 6.117 yz_to_x 501 12.9 0.897 0.903 5.327 5.613 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.567 5.574 xc_pw_derive 90 11.0 0.001 0.001 5.096 5.097 cp_fm_uplo_to_full 30 8.0 3.875 5.078 3.875 5.078 build_core_ppnl 1 5.0 5.001 5.042 5.001 5.042 xc_rho_set_and_dset_create 15 10.0 0.135 0.139 5.001 5.004 gspace_mixing 14 5.0 0.130 0.131 4.172 4.172 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=207.67, 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=102.942, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.15, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.333, 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=15.728, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.144, 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 2.099 2.190 162.427 162.427 qs_energies 1 2.0 0.000 0.000 160.161 160.162 ls_scf 1 3.0 0.000 0.000 153.116 153.117 ls_scf_main 1 4.0 0.000 0.001 141.446 141.449 density_matrix_trs4 5 5.0 0.004 0.004 113.103 113.135 dbcsr_multiply_generic 95 6.2 0.163 0.164 97.575 97.616 multiply_cannon 95 7.2 1.813 1.965 68.354 68.443 multiply_cannon_loop 95 8.2 0.172 0.172 56.997 57.230 multiply_cannon_multrec 190 9.2 43.600 43.787 48.836 49.049 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.443 26.489 make_m2s 190 7.2 0.015 0.015 24.455 24.568 make_images 190 8.2 5.352 5.407 23.899 24.013 matrix_ls_to_qs 5 6.0 0.000 0.000 17.571 17.631 dbcsr_complete_redistribute 11 7.5 10.632 10.695 15.081 15.124 matrix_decluster 5 7.0 0.000 0.000 13.724 13.750 arnoldi_extremal 6 6.2 0.000 0.000 11.968 11.975 arnoldi_normal_ev 6 7.2 0.005 0.005 11.967 11.974 build_subspace 12 8.2 0.032 0.032 11.721 11.721 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.878 10.894 dbcsr_matrix_vector_mult 310 9.0 0.075 0.076 10.498 10.581 rebuild_ks_matrix 6 7.2 0.000 0.000 10.545 10.547 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.545 10.547 make_images_data 190 9.2 0.006 0.006 10.306 10.399 build_dftb_coulomb 6 9.2 0.812 0.829 10.239 10.241 dbcsr_matrix_vector_mult_local 310 10.0 9.999 10.082 10.003 10.086 hybrid_alltoall_any 201 10.0 6.722 6.888 9.938 10.033 ls_scf_init_scf 1 4.0 0.000 0.000 9.976 9.980 tb_ewald_overlap 6 10.2 9.089 9.142 9.089 9.142 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.932 7.937 dbcsr_finalize 277 7.6 0.090 0.090 7.509 7.630 calculate_norms 380 9.2 7.480 7.511 7.480 7.511 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.167 7.171 dbcsr_merge_all 247 8.6 1.367 1.459 6.914 7.033 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.986 6.987 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.415 6.432 build_neighbor_lists_sab_tbe 1 5.0 6.221 6.236 6.221 6.236 setup_rec_index_2d 190 8.2 5.091 5.107 5.091 5.107 dbcsr_copy 443 8.0 0.939 0.963 4.798 4.860 dbcsr_special_finalize 285 9.2 0.005 0.005 4.751 4.755 dbcsr_sort_indices 643 10.1 4.506 4.525 4.506 4.525 dbcsr_add_d 130 6.0 0.001 0.001 4.304 4.396 dbcsr_add_anytype 130 7.0 1.886 1.894 4.304 4.396 dbcsr_data_new 3509 9.3 4.214 4.228 4.214 4.228 dbcsr_mm_accdrv_process 8119 10.0 0.429 0.496 4.170 4.195 dbcsr_dot 66 6.3 3.938 3.970 4.137 4.149 dbcsr_copy_into_existing 5 8.0 3.846 3.933 3.846 3.933 mp_waitall_1 2666 10.6 3.649 3.857 3.649 3.857 dbcsr_mm_accdrv_process_sort 8119 11.0 3.685 3.699 3.685 3.699 tree_to_linear_d 11 10.5 3.583 3.591 3.583 3.591 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.403 3.558 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.402 3.558 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.372 3.527 dbcsr_mm_accdrv_init 95 11.2 0.363 0.513 3.372 3.527 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.427, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=81.627, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.6, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.632, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.089, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.48, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 49.700 49.700 lib_test 1 2.0 0.000 0.000 49.694 49.695 dbcsr_run_tests 3 3.0 0.000 0.000 49.693 49.693 test_multiplies_multiproc 3 4.0 0.001 0.001 38.576 38.592 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.965 29.970 multiply_cannon 9 6.0 0.023 0.023 19.663 20.207 multiply_cannon_loop 9 7.0 0.003 0.003 18.216 18.650 multiply_cannon_multrec 18 8.0 9.933 10.370 16.981 17.397 dbcsr_make_random_matrix 9 4.0 7.677 7.696 10.979 10.998 dbcsr_finalize 27 5.7 0.001 0.001 7.541 7.556 dbcsr_merge_all 18 6.5 3.746 3.761 7.421 7.435 dbcsr_mm_accdrv_process 8199 9.0 1.285 1.347 6.836 6.851 dbcsr_redistribute 9 5.0 3.607 3.607 6.045 6.051 make_m2s 18 6.0 0.001 0.001 5.210 5.218 make_images 18 7.0 0.376 0.383 5.174 5.182 dbcsr_mm_accdrv_process_sort 8199 10.0 4.738 4.757 4.738 4.757 make_images_data 18 8.0 0.001 0.001 3.063 3.063 hybrid_alltoall_any 18 9.0 2.528 2.531 3.015 3.016 mp_alltoall_d11v 27 6.0 2.169 2.170 2.169 2.170 tree_to_linear_d 9 7.0 1.891 1.894 1.891 1.894 dbcsr_data_copy_aa2 18 7.5 1.645 1.648 1.645 1.648 dbcsr_data_release 507 7.7 1.443 1.446 1.443 1.446 dbcsr_data_new 354 7.4 1.005 1.127 1.005 1.127 mp_sum_l 61 4.9 0.587 1.121 0.587 1.121 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.586 1.120 dbcsr_checksum 6 5.0 1.022 1.031 1.040 1.040 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.7, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.999000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.933, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.677, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.738, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.746, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.607, 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 0.045 0.046 211.795 211.795 qs_mol_dyn_low 1 2.0 0.004 0.004 210.144 210.180 qs_forces 6 3.8 0.001 0.001 131.516 131.516 qs_energies 6 4.8 0.000 0.000 124.034 124.034 scf_env_do_scf 6 5.8 0.000 0.000 117.100 117.101 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.811 109.811 velocity_verlet 5 3.0 0.003 0.003 101.298 101.351 rebuild_ks_matrix 119 8.1 0.001 0.001 90.787 90.789 qs_ks_build_kohn_sham_matrix 119 9.1 0.019 0.020 90.787 90.788 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.671 85.673 fft_wrap_pw1pw2 2059 12.4 0.045 0.046 71.376 71.397 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.424 68.476 qs_vxc_create 119 10.1 0.003 0.004 57.405 57.407 xc_vxc_pw_create 119 11.1 1.577 1.593 57.402 57.403 qmmm_el_coupling 6 3.8 0.000 0.000 41.776 41.776 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 41.769 41.770 xc_pw_derive 714 13.1 0.009 0.010 40.081 40.093 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.723 40.032 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.853 10.865 38.275 38.310 qmmm_elec_gaussian_low_G 6 6.8 34.827 35.156 34.827 35.156 qmmm_forces 6 3.8 0.001 0.002 34.074 34.074 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.286 33.661 pw_gpu_r3dc1d_3d_ps 964 14.0 9.742 9.744 33.043 33.054 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.873 32.234 xc_rho_set_and_dset_create 119 12.1 2.492 2.503 28.564 28.611 qmmm_forces_gaussian_low_G 6 6.8 26.638 26.963 26.638 26.963 xc_pw_divergence 119 12.1 0.006 0.006 26.840 26.876 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.973 24.224 calculate_rho_elec 119 8.3 1.139 1.144 23.972 24.223 mp_alltoall_z22v 2059 16.4 18.347 18.513 18.347 18.513 density_rs2pw 119 9.3 0.008 0.008 17.663 17.886 sum_up_and_integrate 119 10.1 0.002 0.002 16.578 16.581 integrate_v_rspace 119 11.1 0.022 0.022 16.383 16.386 x_to_yz 1095 15.8 2.436 2.448 12.384 12.459 dbcsr_multiply_generic 2598 12.3 0.104 0.104 11.281 11.490 potential_pw2rs 119 12.1 0.034 0.035 10.665 10.665 yz_to_x 964 15.0 1.855 1.859 10.254 10.329 multiply_cannon 2598 13.3 0.233 0.236 9.583 9.901 qs_ks_ddapc 119 10.1 0.002 0.002 9.450 9.472 multiply_cannon_loop 2598 14.3 0.266 0.272 9.070 9.379 pw_gpu_sf 1095 15.8 8.549 8.589 8.549 8.589 pw_gpu_fg 964 15.0 8.019 8.093 8.019 8.093 init_scf_loop 6 6.8 0.000 0.000 7.286 7.286 qs_scf_new_mos 113 7.2 0.001 0.001 7.058 7.059 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.057 7.058 ot_scf_mini 113 9.2 0.002 0.002 6.769 6.770 multiply_cannon_multrec 5196 15.3 3.144 3.192 6.697 6.720 pw_gpu_ffc 1095 15.8 6.472 6.554 6.472 6.554 grid_integrate_task_list 119 12.1 5.697 5.699 5.697 5.699 xc_functional_eval 238 13.1 0.003 0.003 5.409 5.437 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.235 5.271 qmmm_forces_with_gaussian_LG 6 7.8 5.235 5.271 5.235 5.271 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.148 5.148 grid_collocate_task_list 119 9.3 5.131 5.134 5.131 5.134 pw_gpu_cff 964 15.0 4.962 4.974 4.962 4.974 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.896 4.917 qmmm_elec_with_gaussian_LG 6 7.8 4.896 4.917 4.896 4.917 pw_poisson_solve 125 9.9 0.003 0.003 4.899 4.904 ot_mini 113 10.2 0.001 0.001 4.731 4.732 init_scf_run 6 5.8 0.000 0.000 4.681 4.681 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.681 4.681 pw_derive 1089 13.4 4.247 4.263 4.247 4.263 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.795, 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=111.38799999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.827, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.638, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.347, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.853, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.742, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 16dc939434d5 ---> 19218efd45cd Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f4900ba861f7 ---> Removed intermediate container f4900ba861f7 ---> 9c3e89fb83e7 Step 46/46 : ENTRYPOINT [] ---> Running in 610b91586b51 ---> Removed intermediate container 610b91586b51 ---> 064931e65299 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 064931e65299 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: 2026-07-14 07:08:00+00:00