StartDate: 2026-09-11 06:12:52+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 5e7fe522af4b8cd0c624c831be393cd2fcf099cd CommitTime: 2026-09-11 02:49:27 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: OT: Couple complex K-point ROKS preconditioning and Mermin response (#5925) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=5e7fe522af4b8cd0c624c831be393cd2fcf099cd 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 428MB Step 1/47 : 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: 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: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> 74f9e2387a07 Step 35/47 : COPY ./data ./data ---> 25e749bfbd12 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> e22b55d53bf8 Step 37/47 : COPY ./cmake ./cmake ---> 2dd4388cfa95 Step 38/47 : COPY ./CMakeLists.txt . ---> a35809c7961f Step 39/47 : COPY ./CMakePresets.json . ---> 85480c97f035 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 1f10762a2940 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 2e6f0f87bb60 ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.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 "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - 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-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - 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-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - 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 (12.9s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 2e6f0f87bb60 ---> 369c70541d46 Step 42/47 : COPY ./benchmarks ./benchmarks ---> e765eb5eacda Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> f54c1e63225d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 1ab662acf03a Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0c97249606a6 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 86 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 0.030 98.419 98.420 qs_mol_dyn_low 1 2.0 0.004 0.004 98.017 98.020 qs_forces 11 3.9 0.002 0.002 97.967 97.967 qs_energies 11 4.9 0.001 0.001 87.291 87.291 scf_env_do_scf 11 5.9 0.001 0.001 72.589 72.589 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 62.285 62.285 velocity_verlet 10 3.0 0.001 0.002 60.356 60.374 rebuild_ks_matrix 119 8.3 0.001 0.001 26.825 26.827 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 26.825 26.826 dbcsr_multiply_generic 2286 12.5 0.144 0.146 24.866 24.911 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.851 24.854 qs_rho_update_rho_low 119 7.7 0.001 0.001 21.806 21.823 calculate_rho_elec 119 8.7 0.840 0.846 21.805 21.823 qs_scf_new_mos 108 7.5 0.001 0.001 20.511 20.514 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.510 20.513 ot_scf_mini 108 9.5 0.003 0.003 18.602 18.603 fft_wrap_pw1pw2 1201 11.6 0.022 0.022 16.374 16.411 sum_up_and_integrate 119 10.3 0.004 0.004 14.351 14.394 integrate_v_rspace 119 11.3 0.335 0.336 14.260 14.303 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.103 14.125 multiply_cannon 2286 13.5 0.330 0.334 12.528 12.533 multiply_cannon_loop 2286 14.5 0.261 0.264 11.459 11.472 density_rs2pw 119 9.7 0.008 0.008 10.640 10.750 ot_mini 108 10.5 0.001 0.001 10.739 10.740 make_m2s 4572 13.5 0.043 0.043 10.695 10.699 make_images 4572 14.5 1.122 1.124 10.522 10.526 grid_collocate_task_list 119 9.7 10.292 10.367 10.292 10.367 init_scf_loop 11 6.9 0.000 0.001 10.223 10.223 pw_gpu_r3dc1d_3d_ps 606 13.1 2.309 2.324 8.394 8.399 pw_gpu_c1dr3d_3d_ps 595 14.2 2.191 2.210 7.952 7.993 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.493 7.624 grid_integrate_task_list 119 12.3 7.574 7.617 7.574 7.617 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.397 7.397 prepare_preconditioner 11 7.9 0.000 0.000 6.990 6.995 make_preconditioner 11 8.9 0.000 0.000 6.990 6.995 init_scf_run 11 5.9 0.000 0.000 6.667 6.667 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.666 6.666 qs_ot_get_derivative 108 11.5 0.002 0.002 6.533 6.533 hybrid_alltoall_any 4725 16.4 4.707 4.715 6.406 6.422 potential_pw2rs 119 12.3 0.036 0.037 6.351 6.352 make_images_data 4572 15.5 0.054 0.055 6.288 6.291 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.926 6.173 multiply_cannon_multrec 4572 15.5 2.013 2.021 6.079 6.085 mp_alltoall_z22v 1201 15.6 4.149 4.195 4.149 4.195 ot_diis_step 108 11.5 0.006 0.006 4.183 4.183 wfi_extrapolate 11 7.9 0.001 0.001 3.955 3.955 build_core_ppl_forces 11 5.9 3.833 3.935 3.833 3.935 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.712 3.752 dbcsr_mm_accdrv_process 9594 16.2 0.745 0.899 3.689 3.690 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.650 3.651 apply_single 119 13.6 0.001 0.001 3.650 3.651 mp_waitall_1 64495 16.9 3.546 3.570 3.546 3.570 qs_ot_get_p 119 10.4 0.001 0.001 3.422 3.422 dbcsr_complete_redistribute 329 12.2 1.190 1.232 3.169 3.416 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.262 3.336 calculate_dm_sparse 119 9.5 0.001 0.001 3.272 3.277 multiply_cannon_sync_h2d 4572 15.5 3.064 3.066 3.064 3.066 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.044 3.044 transfer_rs2pw 487 10.6 0.008 0.008 2.574 2.708 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.640 2.641 yz_to_x 606 14.1 0.437 0.442 2.560 2.586 pw_poisson_solve 119 10.3 0.003 0.003 2.545 2.549 qs_create_task_list 11 7.9 0.000 0.000 2.427 2.544 generate_qs_task_list 11 8.9 1.123 1.131 2.427 2.544 jit_kernel_multiply 12 15.7 2.363 2.516 2.363 2.516 x_to_yz 595 15.2 0.467 0.471 2.494 2.505 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.494 2.496 transfer_rs2pw_140 130 11.5 1.528 1.543 2.134 2.278 calculate_first_density_matrix 1 7.0 0.000 0.000 2.270 2.271 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.253 2.253 qs_ot_p2m_diag 50 11.0 0.083 0.083 2.204 2.205 cp_fm_cholesky_invert 11 10.9 2.186 2.186 2.186 2.186 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.136 2.137 pw_gpu_fg 606 14.1 2.127 2.133 2.127 2.133 dbcsr_special_finalize 6858 15.5 0.040 0.040 1.969 1.970 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=98.419, 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=67.864, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.292, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.574, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.707, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.149, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.833, 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 0.027 0.028 90.703 90.703 qs_mol_dyn_low 1 2.0 0.004 0.004 90.288 90.291 qs_forces 11 3.9 0.002 0.002 90.242 90.242 qs_energies 11 4.9 0.001 0.001 79.510 79.511 scf_env_do_scf 11 5.9 0.001 0.001 64.120 64.120 velocity_verlet 10 3.0 0.002 0.002 57.344 57.360 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 53.510 53.510 rebuild_ks_matrix 107 8.3 0.001 0.001 24.538 24.539 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 24.537 24.538 dbcsr_multiply_generic 1966 12.4 0.127 0.128 22.837 22.897 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.407 22.407 qs_scf_new_mos 96 7.5 0.001 0.001 18.343 18.350 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.342 18.349 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.427 17.440 calculate_rho_elec 107 8.7 0.753 0.757 17.426 17.439 ot_scf_mini 96 9.5 0.003 0.003 16.669 16.672 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 14.972 15.000 sum_up_and_integrate 107 10.3 0.004 0.004 13.273 13.317 integrate_v_rspace 107 11.3 0.305 0.306 13.192 13.236 fft_wrap_pw1pw2_140 439 12.2 0.002 0.002 12.924 12.942 multiply_cannon 1966 13.4 0.288 0.290 11.446 11.537 init_scf_loop 11 6.9 0.001 0.001 10.530 10.530 multiply_cannon_loop 1966 14.4 0.223 0.224 10.447 10.463 make_m2s 3932 13.4 0.038 0.038 9.938 10.055 make_images 3932 14.4 1.063 1.133 9.785 9.901 density_rs2pw 107 9.7 0.007 0.007 9.716 9.839 ot_mini 96 10.5 0.001 0.001 9.664 9.665 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.290 8.290 pw_gpu_r3dc1d_3d_ps 546 13.1 2.136 2.201 7.744 7.746 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.532 7.595 prepare_preconditioner 11 7.9 0.000 0.000 7.260 7.271 make_preconditioner 11 8.9 0.000 0.000 7.260 7.271 pw_gpu_c1dr3d_3d_ps 535 14.2 1.962 1.987 7.202 7.232 grid_integrate_task_list 107 12.3 7.151 7.197 7.151 7.197 grid_collocate_task_list 107 9.7 6.929 7.022 6.929 7.022 init_scf_run 11 5.9 0.000 0.000 6.459 6.459 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.459 6.459 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.158 6.405 hybrid_alltoall_any 4079 16.3 4.323 4.426 6.071 6.109 make_images_data 3932 15.4 0.047 0.047 5.883 5.908 qs_ot_get_derivative 96 11.5 0.001 0.001 5.841 5.843 potential_pw2rs 107 12.3 0.032 0.033 5.735 5.735 multiply_cannon_multrec 3932 15.4 1.774 1.789 5.682 5.683 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.174 4.328 build_core_ppl_forces 11 5.9 3.818 3.904 3.818 3.904 mp_alltoall_z22v 1081 15.6 3.796 3.875 3.796 3.875 wfi_extrapolate 11 7.9 0.001 0.001 3.803 3.803 ot_diis_step 96 11.5 0.005 0.005 3.802 3.802 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.702 3.737 dbcsr_mm_accdrv_process 8450 16.1 0.596 0.596 3.570 3.576 dbcsr_complete_redistribute 317 12.2 1.190 1.192 3.312 3.572 qs_create_task_list 11 7.9 0.000 0.000 3.339 3.454 generate_qs_task_list 11 8.9 1.404 1.417 3.339 3.454 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.427 3.432 apply_single 107 13.6 0.001 0.001 3.427 3.432 mp_waitall_1 55487 16.8 3.266 3.422 3.266 3.422 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.083 3.083 calculate_dm_sparse 107 9.5 0.001 0.001 2.992 2.997 qs_ot_get_p 107 10.4 0.001 0.001 2.967 2.967 multiply_cannon_sync_h2d 3932 15.4 2.765 2.805 2.765 2.805 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.724 2.726 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.680 2.713 transfer_rs2pw 439 10.6 0.007 0.007 2.338 2.479 jit_kernel_multiply 11 15.7 2.458 2.460 2.458 2.460 yz_to_x 546 14.1 0.395 0.400 2.348 2.409 pw_poisson_solve 107 10.3 0.003 0.003 2.278 2.279 x_to_yz 535 15.2 0.418 0.420 2.261 2.272 calculate_first_density_matrix 1 7.0 0.000 0.000 2.247 2.247 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.220 2.220 cp_fm_cholesky_invert 11 10.9 2.172 2.172 2.172 2.172 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.127 2.158 transfer_rs2pw_140 118 11.5 1.383 1.411 1.946 2.101 pw_gpu_fg 546 14.1 1.988 2.002 1.988 2.002 build_core_ppl 11 7.9 1.909 1.938 1.909 1.938 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.933 1.935 qs_ot_p2m_diag 44 11.0 0.071 0.072 1.933 1.934 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.638 1.887 build_overlap_matrix_low 22 6.9 1.766 1.780 1.852 1.865 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=90.703, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=64.686, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.151, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.929, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.323, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.818, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.796, 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 0.046 0.048 236.771 236.772 qs_mol_dyn_low 1 2.0 0.004 0.004 236.068 236.071 qs_forces 11 3.9 0.002 0.002 236.019 236.019 qs_energies 11 4.9 0.001 0.001 205.385 205.385 velocity_verlet 10 3.0 0.001 0.002 185.867 185.884 scf_env_do_scf 11 5.9 0.001 0.001 185.276 185.277 scf_env_do_scf_inner_loop 106 6.8 0.005 0.008 161.790 161.790 rebuild_ks_matrix 117 8.5 0.001 0.001 122.034 122.042 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 122.033 122.041 qs_ks_update_qs_env 120 7.8 0.001 0.001 108.489 108.496 fft_wrap_pw1pw2 2000 12.9 0.044 0.044 67.870 67.898 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 64.345 64.422 qs_vxc_create 117 10.5 0.002 0.002 64.098 64.115 xc_vxc_pw_create 117 11.5 1.407 1.413 64.096 64.113 qs_rho_update_rho_low 117 7.9 0.001 0.001 60.879 60.890 calculate_rho_elec 117 8.9 1.177 1.177 60.878 60.889 sum_up_and_integrate 117 10.5 0.005 0.005 44.142 44.204 integrate_v_rspace 117 11.5 0.206 0.207 43.965 44.026 grid_collocate_task_list 117 9.9 41.836 41.962 41.836 41.962 xc_pw_derive 702 13.5 0.009 0.009 37.670 37.716 xc_rho_set_and_dset_create 117 12.5 0.907 0.907 37.199 37.200 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.336 10.383 36.342 36.362 grid_integrate_task_list 117 12.5 33.070 33.135 33.070 33.135 pw_gpu_r3dc1d_3d_ps 947 14.5 9.285 9.398 31.473 31.521 xc_pw_divergence 117 12.5 0.005 0.005 25.118 25.143 init_scf_loop 14 6.8 0.001 0.001 23.424 23.424 mp_alltoall_z22v 2000 16.9 17.872 18.019 17.872 18.019 density_rs2pw 117 9.9 0.008 0.009 17.842 17.973 dbcsr_multiply_generic 2035 12.5 0.139 0.139 17.523 17.601 xc_functional_eval 117 13.5 0.001 0.001 16.764 16.776 pbe_lda_eval 117 14.5 16.762 16.774 16.762 16.774 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.210 16.328 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.290 14.290 qs_scf_new_mos 106 7.8 0.001 0.001 12.990 13.004 qs_scf_loop_do_ot 106 8.8 0.001 0.001 12.989 13.003 x_to_yz 1053 16.2 2.328 2.331 11.767 11.835 ot_scf_mini 106 9.8 0.003 0.003 11.640 11.647 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.809 10.809 potential_pw2rs 117 12.5 0.056 0.056 10.688 10.692 yz_to_x 947 15.5 1.737 1.738 10.169 10.247 multiply_cannon 2035 13.5 0.291 0.294 8.864 8.892 init_scf_run 11 5.9 0.000 0.000 8.836 8.836 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.836 8.836 build_core_ppl_forces 11 5.9 8.248 8.404 8.248 8.404 pw_gpu_sf 1053 16.2 8.344 8.349 8.344 8.349 prepare_preconditioner 14 7.8 0.000 0.000 8.206 8.206 make_preconditioner 14 8.8 0.000 0.000 8.206 8.206 multiply_cannon_loop 2035 14.5 0.234 0.234 7.899 7.916 pw_gpu_fg 947 15.5 7.372 7.406 7.372 7.406 make_m2s 4070 13.5 0.042 0.043 7.198 7.204 ot_mini 106 10.8 0.001 0.001 7.031 7.036 make_images 4070 14.5 0.957 0.958 7.024 7.030 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.877 6.922 wfi_extrapolate 11 7.9 0.001 0.001 6.911 6.911 pw_gpu_ffc 1053 16.2 5.878 5.882 5.878 5.882 build_overlap_matrix_low 22 6.9 5.023 5.056 5.096 5.128 build_kinetic_matrix_low 22 6.9 4.921 4.947 5.006 5.031 pw_gpu_cff 947 15.5 4.588 4.607 4.588 4.607 pw_poisson_solve 117 10.5 0.003 0.003 4.443 4.445 qs_ot_get_derivative 106 11.8 0.002 0.002 4.363 4.368 transfer_rs2pw 479 10.8 0.009 0.009 4.160 4.343 multiply_cannon_multrec 4070 15.5 1.700 1.705 4.086 4.120 make_full_single_inverse 14 9.8 0.002 0.002 4.045 4.047 make_images_data 4070 15.5 0.051 0.051 3.824 3.831 pw_derive 1053 13.8 3.822 3.829 3.822 3.829 hybrid_alltoall_any 4213 16.4 2.679 2.701 3.811 3.820 transfer_rs2pw_200 128 11.7 2.506 2.544 3.452 3.640 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.587 3.606 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.406 3.549 mp_waitall_1 57459 16.9 3.292 3.303 3.292 3.303 build_core_ppl 11 7.9 3.121 3.177 3.121 3.177 transfer_pw2rs 479 13.4 0.006 0.006 3.014 3.017 ot_diis_step 106 11.8 0.005 0.005 2.647 2.647 fft_wrap_pw1pw2_70 234 13.2 0.001 0.001 2.573 2.629 pw_copy 1755 13.0 2.509 2.510 2.509 2.510 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.503 2.504 dbcsr_sym_matrix_vector_mult 1269 12.5 0.035 0.035 2.467 2.468 transfer_pw2rs_200 128 14.1 1.561 1.570 2.416 2.419 qs_create_task_list 11 7.9 0.000 0.000 2.329 2.355 generate_qs_task_list 11 8.9 1.296 1.312 2.329 2.355 dbcsr_complete_redistribute 323 11.8 0.870 0.906 2.151 2.333 gev_build_subspace 23 11.5 0.010 0.010 2.301 2.302 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.274 2.281 apply_single 120 13.8 0.001 0.001 2.274 2.281 dbcsr_mm_accdrv_process 9388 16.2 0.581 0.587 2.127 2.151 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.125 2.131 2.131 2.137 calculate_dm_sparse 117 9.7 0.001 0.001 2.030 2.037 pw_poisson_set 118 11.5 0.004 0.004 1.985 1.986 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.933 1.937 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.892 1.894 multiply_cannon_sync_h2d 4070 15.5 1.811 1.879 1.811 1.879 pw_integral_ab_c1d_c1d_gs 117 11.5 1.742 1.748 1.758 1.758 qs_ot_get_p 120 10.5 0.001 0.001 1.676 1.681 pw_axpy 1170 12.0 1.505 1.508 1.505 1.508 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.434 1.480 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.295 1.435 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.409 1.416 dbcsr_special_finalize 6105 15.5 0.032 0.033 1.393 1.393 cp_fm_cholesky_invert 14 10.8 1.314 1.315 1.314 1.315 mp_sendrecv_dv 479 12.8 1.162 1.309 1.162 1.309 dbcsr_merge_single_wm 4070 16.5 0.125 0.126 1.287 1.287 calculate_rho_core 11 7.9 0.159 0.160 1.209 1.253 multiply_cannon_metrocomm1 4070 15.5 0.011 0.012 1.220 1.234 dbcsr_dot 1125 12.2 1.113 1.114 1.180 1.191 calculate_first_density_matrix 1 7.0 0.000 0.000 1.113 1.113 jit_kernel_multiply 12 15.0 1.058 1.080 1.058 1.080 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.950 0.998 dbcsr_finalize 4628 13.9 0.057 0.057 0.892 0.934 dbcsr_sort_data 4070 17.5 0.902 0.904 0.902 0.904 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.901 0.902 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.754 0.898 dbcsr_merge_all 4098 15.1 0.172 0.174 0.789 0.832 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.797 0.798 qs_ot_p2m_diag 19 11.0 0.034 0.034 0.797 0.798 mp_alltoall_d11v 1899 13.8 0.774 0.796 0.774 0.796 dbcsr_copy 7812 13.3 0.188 0.189 0.781 0.785 build_core_ppnl_forces 11 5.9 0.752 0.757 0.752 0.757 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.743 0.745 calculate_ptrace_kp 234 9.5 0.001 0.001 0.743 0.744 cp_fm_cholesky_decompose 28 10.5 0.680 0.728 0.680 0.728 grid_create_task_list 11 9.9 0.725 0.725 0.725 0.725 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.678 0.678 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.654 0.655 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.646 0.646 cp_fm_diag_elpa_base 19 14.0 0.636 0.638 0.645 0.645 cp_fm_uplo_to_full 47 13.4 0.491 0.638 0.491 0.638 qs_init_subsys 1 2.0 0.001 0.001 0.619 0.619 make_images_pack 4070 15.5 0.600 0.601 0.614 0.614 qs_env_setup 1 3.0 0.000 0.000 0.612 0.613 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.612 0.612 pw_env_rebuild 1 5.0 0.000 0.000 0.612 0.612 pw_grid_setup 4 6.0 0.000 0.000 0.587 0.588 pw_grid_setup_internal 4 7.0 0.007 0.007 0.576 0.577 transfer_rs2pw_70 117 11.9 0.380 0.380 0.547 0.551 make_basis_sm 14 9.3 0.001 0.001 0.547 0.547 dbcsr_copy_into_existing 22 7.9 0.541 0.543 0.541 0.543 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.525 0.526 mp_sum_d 3821 11.6 0.341 0.509 0.341 0.509 pw_zero 585 13.0 0.500 0.502 0.500 0.502 acc_transpose_blocks 4070 15.5 0.022 0.022 0.501 0.502 dbcsr_mm_accdrv_process_sort 9388 17.2 0.487 0.489 0.487 0.489 pw_grid_sort 4 8.0 0.337 0.343 0.460 0.467 transfer_pw2rs_70 117 14.5 0.305 0.305 0.464 0.465 dbcsr_sort_indices 10929 16.5 0.409 0.409 0.409 0.409 mp_sum_l 6134 13.5 0.350 0.406 0.350 0.406 parallel_gemm_fm_cosma 96 8.9 0.403 0.405 0.403 0.405 reorthogonalize_vectors 10 9.0 0.000 0.000 0.389 0.389 compute_matrix_w 11 5.9 0.000 0.000 0.381 0.383 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.381 0.383 dbcsr_data_copy_aa2 2343 15.5 0.367 0.377 0.367 0.377 ot_scf_init 14 7.8 0.002 0.002 0.374 0.375 dbcsr_desymmetrize_deep 143 11.8 0.084 0.084 0.319 0.326 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.209 0.210 0.324 0.325 mp_alltoall_i22 633 13.6 0.193 0.320 0.193 0.320 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.313 0.316 dbcsr_add_d 1795 13.1 0.003 0.003 0.308 0.310 dbcsr_add_anytype 1795 14.1 0.166 0.168 0.305 0.307 calculate_ecore_overlap 22 5.9 0.001 0.001 0.158 0.306 distribute_tasks 11 9.9 0.293 0.297 0.293 0.297 integrate_v_core_rspace 11 7.9 0.068 0.069 0.289 0.293 setup_rec_index_2d 4070 14.5 0.286 0.289 0.286 0.289 pw_scale 468 12.0 0.282 0.284 0.282 0.284 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.260 0.264 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.254 0.261 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.021 0.255 0.259 dbcsr_mm_sched_finalize 2035 18.5 0.229 0.235 0.234 0.239 dbcsr_make_untransposed_blocks 2481 13.4 0.225 0.227 0.236 0.238 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=236.771, 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=116.89499999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.836, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.07, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.872, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=16.762, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.336, 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 0.188 0.189 985.989 985.989 qs_mol_dyn_low 1 2.0 0.004 0.004 983.780 983.783 qs_forces 11 3.9 0.002 0.002 983.733 983.733 qs_energies 11 4.9 0.001 0.001 884.555 884.556 scf_env_do_scf 11 5.9 0.001 0.001 846.730 846.731 velocity_verlet 10 3.0 0.002 0.002 785.004 785.020 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 760.972 760.972 rebuild_ks_matrix 117 8.5 0.001 0.001 709.023 709.027 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 709.022 709.027 qs_ks_update_qs_env 119 7.8 0.001 0.001 623.618 623.622 qs_vxc_create 117 10.5 0.002 0.002 471.447 471.452 xc_vxc_pw_create 117 11.5 4.523 4.533 471.444 471.449 fft_wrap_pw1pw2 3053 12.6 0.069 0.070 425.615 426.789 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 408.101 409.288 xc_rho_set_and_dset_create 117 12.5 5.874 5.887 344.978 346.162 xc_functional_eval 234 13.5 0.003 0.004 244.514 245.721 libxc_spin_unpolarized_eval 234 14.5 244.505 245.712 244.511 245.718 qs_rho_update_rho_low 117 7.9 0.001 0.001 222.939 222.946 calculate_rho_elec 234 8.9 6.607 6.610 222.938 222.945 pw_gpu_r3dc1d_3d_ps 1532 14.1 119.957 120.108 212.410 213.574 pw_gpu_c1dr3d_3d_ps 1521 15.1 118.330 118.518 213.118 213.129 sum_up_and_integrate 117 10.5 0.007 0.008 185.408 185.609 integrate_v_rspace 234 11.5 0.413 0.416 184.589 184.784 xc_pw_derive 702 13.5 0.011 0.011 182.737 183.815 density_rs2pw 234 9.9 0.020 0.020 161.776 162.066 xc_pw_divergence 117 12.5 0.006 0.006 120.707 121.735 potential_pw2rs 234 12.5 0.282 0.285 95.526 95.645 grid_integrate_task_list 234 12.5 88.649 88.960 88.649 88.960 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 86.153 86.154 init_scf_loop 13 6.8 0.001 0.001 85.694 85.694 mp_alltoall_z22v 3053 16.6 71.448 72.943 71.448 72.943 grid_collocate_task_list 234 9.9 54.403 54.694 54.403 54.694 yz_to_x 1532 15.1 7.375 7.391 44.130 45.384 x_to_yz 1521 16.1 8.510 8.511 43.202 43.429 transfer_rs2pw 947 10.9 0.019 0.020 35.000 35.336 pw_gpu_sf 1521 16.1 31.576 31.604 31.576 31.604 transfer_rs2pw_400 245 11.8 25.192 25.199 30.585 30.909 pw_gpu_fg 1532 15.1 30.810 30.850 30.810 30.850 transfer_pw2rs 947 13.5 0.016 0.016 28.833 28.834 transfer_pw2rs_400 245 14.3 20.565 20.591 25.619 25.621 init_scf_run 11 5.9 0.000 0.000 24.329 24.330 scf_env_initial_rho_setup 11 6.9 0.000 0.000 24.329 24.329 wfi_extrapolate 11 7.9 0.001 0.001 20.797 20.797 pw_gpu_ffc 1521 16.1 19.985 19.986 19.985 19.986 dbcsr_multiply_generic 2100 12.6 0.141 0.142 17.999 18.193 pw_gpu_cff 1532 15.1 17.367 17.388 17.367 17.388 pw_poisson_solve 117 10.5 0.003 0.003 16.721 16.724 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.772 13.811 qs_scf_new_mos 106 7.8 0.001 0.001 13.237 13.240 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.236 13.239 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 12.863 13.017 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.015 13.015 ot_scf_mini 106 9.8 0.003 0.003 11.864 11.868 pw_derive 1053 13.8 11.536 11.541 11.536 11.541 multiply_cannon 2100 13.6 0.292 0.294 8.921 8.921 pw_copy 2223 13.1 8.597 8.625 8.597 8.625 mp_waitall_1 59747 17.0 8.422 8.461 8.422 8.461 pw_integral_ab_c1d_c1d_gs 117 11.5 7.981 8.006 8.207 8.219 multiply_cannon_loop 2100 14.6 0.243 0.244 7.932 7.951 prepare_preconditioner 13 7.8 0.000 0.000 7.790 7.790 make_preconditioner 13 8.8 0.000 0.000 7.790 7.790 make_m2s 4200 13.6 0.042 0.042 7.214 7.229 ot_mini 106 10.8 0.001 0.001 7.163 7.166 make_images 4200 14.6 0.960 0.963 7.039 7.056 mp_sendrecv_dv 947 12.9 6.582 6.902 6.582 6.902 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.856 6.874 pw_poisson_set 118 11.5 0.006 0.006 6.297 6.300 build_core_ppl_forces 11 5.9 5.939 6.100 5.939 6.100 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.810 5.851 pw_axpy 1638 11.7 5.681 5.700 5.681 5.700 calculate_rho_core 11 7.9 0.437 0.439 4.911 4.955 build_overlap_matrix_low 22 6.9 4.413 4.418 4.482 4.487 qs_ot_get_derivative 106 11.8 0.001 0.002 4.466 4.470 build_kinetic_matrix_low 22 6.9 4.263 4.275 4.340 4.352 multiply_cannon_multrec 4200 15.6 1.752 1.756 4.141 4.147 hybrid_alltoall_any 4338 16.5 2.665 2.674 3.813 3.831 make_images_data 4200 15.6 0.053 0.053 3.819 3.826 make_full_single_inverse 13 9.8 0.002 0.002 3.820 3.820 transfer_rs2pw_140 234 11.9 2.757 2.764 3.711 3.734 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.251 3.384 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.798 2.850 ot_diis_step 106 11.8 0.005 0.005 2.675 2.675 transfer_pw2rs_140 234 14.5 1.663 1.670 2.592 2.595 build_core_ppl 11 7.9 2.451 2.493 2.451 2.493 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.383 2.383 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 2.348 2.349 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.263 2.268 apply_single 119 13.8 0.001 0.001 2.262 2.268 dbcsr_complete_redistribute 312 11.8 0.907 0.911 2.124 2.260 gev_build_subspace 22 11.5 0.009 0.009 2.198 2.198 dbcsr_mm_accdrv_process 9484 16.3 0.854 1.123 2.138 2.142 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.063 2.067 calculate_dm_sparse 117 9.7 0.001 0.001 2.047 2.048 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.025 2.035 2.031 2.040 pw_zero 702 12.6 2.016 2.017 2.016 2.017 qs_init_subsys 1 2.0 0.001 0.001 1.940 1.940 qs_env_setup 1 3.0 0.000 0.000 1.933 1.933 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.932 1.933 pw_env_rebuild 1 5.0 0.000 0.000 1.932 1.933 pw_grid_setup 4 6.0 0.000 0.000 1.870 1.871 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.840 1.841 pw_grid_setup_internal 4 7.0 0.019 0.019 1.840 1.841 multiply_cannon_sync_h2d 4200 15.6 1.767 1.806 1.767 1.806 qs_create_task_list 11 7.9 0.000 0.000 1.722 1.750 generate_qs_task_list 11 8.9 0.889 0.894 1.721 1.750 qs_ot_get_p 119 10.6 0.001 0.001 1.720 1.723 pw_grid_sort 4 8.0 1.124 1.127 1.520 1.525 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.516 1.523 dbcsr_special_finalize 6300 15.6 0.034 0.034 1.396 1.403 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.257 1.389 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.376 1.377 mp_sum_d 3883 11.6 0.988 1.332 0.988 1.332 integrate_v_core_rspace 11 7.9 0.149 0.149 1.301 1.303 dbcsr_merge_single_wm 4200 16.6 0.124 0.127 1.286 1.291 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.215 1.275 dbcsr_dot 1134 12.2 1.125 1.127 1.200 1.203 cp_fm_cholesky_invert 13 10.8 1.195 1.195 1.195 1.195 calculate_first_density_matrix 1 7.0 0.000 0.000 1.099 1.099 pw_scale 585 11.9 1.064 1.069 1.064 1.069 jit_kernel_multiply 12 15.0 0.784 1.054 0.784 1.054 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.051 1.053 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=985.989, 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=343.1, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=244.505, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=119.957, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=118.33, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.649, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.448, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.030 922.489 922.490 qs_energies 1 2.0 0.001 0.001 921.154 921.174 scf_env_do_scf 1 3.0 0.000 0.000 889.895 889.895 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 889.895 889.895 qs_scf_new_mos_kp 10 5.0 0.000 0.000 887.227 887.297 do_general_diag_kp 10 6.0 0.327 0.330 887.227 887.297 kpoint_operator_start 90000 7.0 0.353 0.356 605.165 605.243 kpoint_operator_launch 180000 8.0 0.537 0.539 604.759 604.843 kpoint_operator_densify 180000 9.0 1.603 1.651 570.693 572.159 rskp_transform 189000 9.7 365.636 437.325 365.636 437.325 dbcsr_desymmetrize_deep 756000 10.2 12.568 12.939 136.679 208.481 mp_alltoall_i22 1314000 11.2 98.460 182.487 98.460 182.487 kpoint_density_transform 10 7.0 0.729 0.755 131.537 131.566 dbcsr_complete_redistribute 558000 10.2 25.920 27.421 113.416 124.229 copy_dbcsr_to_fm 378000 9.7 3.958 4.009 119.831 121.442 cp_cfm_geeig 45000 7.0 0.445 0.448 96.448 98.169 cp_cfm_heevd 45000 8.0 0.081 0.084 72.774 73.826 cp_cfm_heevd_base 45000 9.0 72.693 73.742 72.693 73.742 transform_dmat 90000 8.0 58.548 69.573 58.548 69.573 copy_fm_to_dbcsr 180000 8.0 1.019 1.042 48.792 60.181 cp_fm_start_copy_general 558000 8.5 18.701 21.140 53.647 55.326 kpoint_density_matrices 10 7.0 0.463 0.493 36.328 36.369 parallel_gemm_fm_cosma 180000 8.0 35.685 35.692 35.685 35.692 wfs_update 1 3.0 0.182 0.187 30.262 30.282 dbcsr_finalize 1321252 11.2 5.285 5.398 29.480 30.282 mp_alltoall_d11v 3942000 11.8 28.054 29.072 28.054 29.072 mp_bcast_iv 2232001 9.5 13.007 23.978 13.007 23.978 cp_fm_finish_copy_general 369000 8.4 16.385 16.824 18.949 20.542 hybrid_alltoall_any 756000 11.2 2.538 2.544 18.381 19.193 kpoint_operator_finish 90000 7.0 0.457 0.459 17.070 18.807 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=922.489, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=291.467, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=365.636, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=98.46, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=72.693, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=58.548, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=35.685, 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 0.021 99.785 99.785 qs_energies 1 2.0 0.000 0.000 99.472 99.473 mp2_main 1 3.0 0.000 0.000 92.868 92.869 mp2_gpw_main 1 4.0 0.000 0.000 91.210 91.211 rpa_ri_compute_en 1 5.0 0.000 0.000 84.139 84.140 rpa_num_int 1 6.0 0.001 0.001 84.131 84.132 dbt_total 2336 9.6 0.021 0.021 66.995 66.995 compute_mat_P_omega 1 7.0 0.001 0.002 66.608 66.608 compute_mat_P_omega_contract 10 8.0 5.171 5.197 66.307 66.318 dbt_contract 787 11.0 0.046 0.047 43.854 43.856 dbt_tas_total 1149 12.2 0.138 0.140 34.030 34.030 dbt_tas_multiply 807 12.1 0.003 0.003 33.357 33.357 dbt_tas_dbm 807 14.1 0.006 0.006 25.871 25.871 dbm_multiply 807 16.1 24.179 25.644 24.179 25.644 dbt_copy 1107 10.7 0.065 0.066 23.409 23.429 compute_mat_P_omega_calc_M_occ 250 9.0 5.149 5.167 22.822 22.823 dbt_tas_mm_1N 524 15.1 0.003 0.003 15.848 17.207 dbt_reshape 594 11.8 6.375 6.530 15.813 15.883 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.256 14.256 compute_QP_energies 1 7.0 0.000 0.000 11.914 11.914 compute_self_energy_cubic_gw 1 8.0 0.118 0.120 11.914 11.914 dbt_tas_reserve_blocks_index 3266 14.3 0.639 0.644 10.094 10.168 dbm_reserve_blocks 3634 15.3 9.738 9.815 9.738 9.815 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.729 8.730 dbt_crop 1042 12.0 6.447 6.481 8.644 8.697 dbt_reserve_blocks_index 2347 13.0 0.299 0.304 8.401 8.543 dbt_reserve_blocks_index_array 2289 12.1 0.010 0.011 8.202 8.365 mp_waitall_2 2656 15.9 7.645 7.649 7.645 7.649 dbt_tas_mm_2 251 15.0 0.002 0.003 7.455 7.455 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 7.060 7.060 dbt_communicate_buffer 594 12.8 0.012 0.012 6.949 6.959 scf_env_do_scf 1 3.0 0.000 0.000 6.052 6.052 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.051 6.051 contract_cubic_gw 21 9.0 0.000 0.000 5.657 5.657 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.457 5.465 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.348 5.352 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.380 4.425 mp_sync 8688 11.6 2.891 4.331 2.891 4.331 dbt_tas_copy 511 11.5 2.387 2.387 4.202 4.272 multiply_cannon 30 9.1 0.009 0.011 4.190 4.233 multiply_cannon_loop 30 10.1 0.004 0.004 4.135 4.179 multiply_cannon_multrec 60 11.1 0.239 0.239 3.605 3.637 qs_scf_new_mos 17 5.0 0.000 0.000 3.087 3.124 dbcsr_mm_accdrv_process 328 12.3 0.369 0.719 3.097 3.123 jit_kernel_multiply 17 11.4 2.722 3.045 2.722 3.045 trace_sigma_gw 21 9.0 0.394 0.423 2.755 2.755 get_2c_integrals 1 6.0 0.000 0.000 2.740 2.741 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.451 2.455 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.435 2.435 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.224 0.228 2.271 2.413 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.405 2.405 rebuild_ks_matrix 17 6.0 0.000 0.000 2.398 2.398 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.336 2.337 dbm_copy 1614 15.1 2.300 2.301 2.300 2.301 build_3c_integrals 5 6.0 1.421 1.447 2.039 2.181 dbt_split_copyback 70 10.6 0.846 0.856 2.125 2.134 compute_2c_integrals 1 7.0 0.000 0.000 1.999 1.999 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=99.785, 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=45.400999999999996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=24.179, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.738, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.645, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.447, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.375, 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 0.022 0.023 189.659 189.659 qs_forces 1 2.0 0.000 0.000 189.226 189.226 rebuild_ks_matrix 7 6.6 0.000 0.000 185.298 185.298 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 185.298 185.298 hfx_ks_matrix 7 8.6 0.000 0.000 181.511 181.511 dbt_total 849 11.0 0.009 0.009 135.797 135.797 hfx_ri_update_ks 7 9.6 0.000 0.000 102.949 102.949 hfx_ri_update_ks_Pmat 7 10.6 20.953 21.033 102.944 102.944 qs_energies 1 3.0 0.000 0.000 98.568 98.568 scf_env_do_scf 1 4.0 0.000 0.000 96.682 96.682 qs_ks_update_qs_env 8 6.0 0.000 0.000 94.683 94.683 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 90.622 90.622 hfx_ri_update_forces 1 7.0 0.991 0.992 78.560 78.560 dbt_contract 207 12.4 0.048 0.049 77.581 77.581 dbt_tas_total 369 13.4 0.075 0.076 64.253 64.253 dbt_tas_multiply 216 13.5 0.001 0.001 61.502 61.502 dbt_copy 423 11.8 0.043 0.044 53.743 53.974 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 52.409 52.409 dbt_tas_dbm 216 15.5 0.002 0.002 48.078 48.078 dbm_multiply 216 17.5 45.264 45.499 45.264 45.499 hfx_ri_forces_Pmat_3c 1 8.0 2.960 2.962 45.330 45.350 init_scf_loop 2 5.0 0.000 0.000 44.271 44.271 dbt_reshape 175 13.2 18.024 18.041 41.115 41.343 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 28.921 28.921 precalc_derivatives 1 8.0 1.748 1.766 27.545 27.545 mp_waitall_2 1022 16.5 21.361 21.424 21.361 21.424 dbt_tas_mm_2 91 16.5 0.001 0.001 20.030 20.030 dbt_tas_reserve_blocks_index 1323 15.4 1.591 1.593 17.462 17.666 dbt_communicate_buffer 175 14.2 0.004 0.004 17.542 17.631 dbm_reserve_blocks 1491 16.3 16.494 16.692 16.494 16.692 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.104 16.104 dbt_crop 372 13.7 12.241 12.364 15.923 16.054 build_3c_derivatives 3 9.0 2.371 2.441 15.667 15.667 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.190 15.435 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.597 14.598 dbt_reserve_blocks_index 889 14.5 0.561 0.562 14.117 14.367 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.837 14.083 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.903 13.903 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.679 10.783 dbt_tas_copy 248 12.5 4.040 4.044 7.705 7.745 mp_sync 2901 12.8 6.202 6.349 6.202 6.349 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.165 5.165 dbt_tas_replicate 168 15.1 2.205 2.219 4.896 4.909 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.462 4.465 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.674 1.696 4.431 4.453 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.914 3.956 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 3.837 3.862 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=189.659, 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=67.56299999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=45.264, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.361, 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=20.953, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.024, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.494, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 100.548 100.548 qs_energies 1 2.0 0.000 0.000 100.369 100.369 mp2_main 1 3.0 0.000 0.000 93.397 93.398 mp2_gpw_main 1 4.0 0.001 0.001 92.990 92.991 mp2_ri_gpw_compute_in 1 5.0 0.534 0.534 49.641 49.665 mp2_ri_gpw_compute_en 1 5.0 0.096 0.097 43.286 43.311 mp2_ri_gpw_compute_in_loop 1 6.0 0.012 0.012 41.542 41.566 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.628 12.816 40.693 40.697 dbcsr_multiply_generic 2666 8.0 0.151 0.152 21.617 21.678 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 20.709 20.771 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.702 0.715 16.528 16.646 local_gemm 1040 8.0 15.826 15.931 15.826 15.931 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.490 15.527 make_m2s 5332 9.0 0.052 0.053 12.237 12.269 make_images 5332 10.0 2.150 2.165 12.062 12.096 multiply_cannon 2666 9.0 0.393 0.395 8.740 8.767 hybrid_alltoall_any 6683 11.6 8.125 8.160 8.393 8.429 make_images_data 5332 11.0 0.064 0.064 8.299 8.330 fft_wrap_pw1pw2 26668 10.4 0.132 0.135 7.760 7.766 integrate_v_rspace 1338 8.0 0.992 0.996 7.684 7.688 multiply_cannon_loop 2666 10.0 0.188 0.189 7.658 7.676 get_2c_integrals 1 6.0 0.004 0.004 7.563 7.564 compute_2c_integrals 1 7.0 0.007 0.008 7.032 7.032 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 6.858 6.869 mp2_eri_2c_integrate_gpw 1 9.0 1.940 1.948 6.844 6.847 collocate_function 1328 8.0 4.818 4.853 6.793 6.827 scf_env_do_scf 1 3.0 0.000 0.000 6.166 6.167 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.166 6.167 mp2_ri_gpw_compute_en_comm 221 7.0 1.003 1.004 5.782 6.092 grid_integrate_task_list 1338 9.0 5.401 5.409 5.401 5.409 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.341 3.344 5.117 5.124 mp2_ri_gpw_compute_en_ener 1040 7.0 4.640 4.648 4.640 4.648 qs_scf_new_mos 10 5.0 0.000 0.000 4.489 4.492 fft_wrap_pw1pw2_20 10647 11.4 0.020 0.020 4.394 4.398 mp_sendrecv_dm3 442 8.0 3.813 4.143 3.813 4.143 pw_gpu_r3dc1d_3d 13282 12.2 3.858 3.867 3.858 3.867 multiply_cannon_multrec 2676 11.0 1.807 1.811 3.831 3.834 eigensolver 11 5.8 0.001 0.001 3.212 3.214 potential_pw2rs 2666 10.0 0.096 0.097 2.755 2.772 pw_gpu_c1dr3d_3d 13280 12.7 2.732 2.750 2.732 2.750 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.564 2.565 cp_fm_diag_elpa_base 11 7.8 2.485 2.502 2.563 2.563 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.020 2.467 2.472 collocate_single_gaussian 1328 10.0 0.089 0.090 2.362 2.375 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.235 2.249 replicate_iaK_2intgroup 1 6.0 2.051 2.060 2.191 2.202 copy_dbcsr_to_fm 1351 8.0 0.032 0.032 2.184 2.186 fill_local_i_aL 884 7.5 2.082 2.111 2.082 2.111 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=100.548, 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=53.75, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.826, 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=12.628, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.125, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.401, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.818, 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 0.079 0.080 180.418 180.418 qs_energies 1 2.0 0.000 0.000 179.372 179.372 scf_env_do_scf 1 3.0 0.000 0.000 166.443 166.443 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 166.443 166.443 qs_ks_update_qs_env 15 5.0 0.000 0.000 82.449 82.461 rebuild_ks_matrix 15 6.0 0.000 0.000 82.255 82.268 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 82.255 82.268 qs_scf_new_mos 15 5.0 0.000 0.000 53.130 53.179 fft_wrap_pw1pw2 1056 10.6 0.026 0.026 51.090 51.128 eigensolver 15 6.0 0.002 0.002 43.645 43.698 sum_up_and_integrate 15 8.0 0.001 0.001 40.801 40.838 integrate_v_rspace 15 9.0 0.044 0.045 40.777 40.814 qs_vxc_create 15 8.0 0.106 0.128 39.993 40.018 grid_integrate_task_list 15 10.0 33.712 33.724 33.712 33.724 calculate_dispersion_nonloc 15 9.0 1.212 1.226 31.716 31.718 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.400 28.401 calculate_rho_elec 16 6.0 0.174 0.174 28.400 28.401 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.697 26.701 cp_fm_diag_elpa_base 15 8.0 24.961 25.508 26.691 26.691 fft_wrap_pw1pw2_150 735 11.8 0.004 0.004 26.554 26.568 pw_gpu_c1dr3d_3d_ps 555 12.6 5.307 5.310 26.113 26.130 pw_gpu_r3dc1d_3d_ps 501 12.5 5.186 5.449 24.945 24.966 grid_collocate_task_list 16 7.0 17.238 17.262 17.238 17.262 cp_fm_cholesky_restore 45 7.0 15.128 15.814 15.128 15.814 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.919 12.980 vdW_theta_forward 15 10.0 0.586 0.588 11.922 11.947 density_rs2pw 16 7.0 0.001 0.001 10.976 10.997 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.688 9.688 vdW_theta_inverse 15 10.0 0.389 0.390 9.648 9.649 mp_alltoall_z22v 1056 14.6 8.963 9.264 8.963 9.264 pw_gpu_ffc 555 13.6 8.491 8.503 8.491 8.503 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.330 8.469 pw_gpu_cff 501 13.5 8.196 8.201 8.196 8.201 xc_vxc_pw_create 15 9.0 0.176 0.176 8.171 8.173 potential_pw2rs 15 10.0 0.007 0.007 7.020 7.045 pw_gpu_sf 555 13.6 6.643 6.650 6.643 6.650 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.597 6.639 pw_gpu_fg 501 13.5 6.442 6.463 6.442 6.463 x_to_yz 555 13.6 0.911 0.917 5.640 5.665 dbcsr_complete_redistribute 46 8.3 1.653 1.696 5.565 5.602 yz_to_x 501 13.5 0.833 0.835 5.067 5.336 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.173 5.176 build_core_ppnl 1 5.0 4.764 4.858 4.764 4.858 xc_pw_derive 90 11.0 0.001 0.001 4.839 4.846 cp_fm_uplo_to_full 30 8.0 3.549 4.723 3.549 4.723 xc_rho_set_and_dset_create 15 10.0 0.127 0.127 4.700 4.708 gspace_mixing 14 5.0 0.121 0.121 4.019 4.019 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.538 3.614 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=180.418, 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=80.41600000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.712, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=24.961, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.238, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.128, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=8.963, 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 2.084 2.185 154.204 154.204 qs_energies 1 2.0 0.000 0.000 151.933 151.933 ls_scf 1 3.0 0.000 0.000 144.900 144.900 ls_scf_main 1 4.0 0.000 0.001 134.077 134.082 density_matrix_trs4 5 5.0 0.003 0.003 106.772 106.793 dbcsr_multiply_generic 95 6.2 0.152 0.152 92.163 92.226 multiply_cannon 95 7.2 1.338 1.618 64.465 64.838 multiply_cannon_loop 95 8.2 0.163 0.164 53.698 54.041 multiply_cannon_multrec 190 9.2 40.703 41.025 45.668 46.020 ls_scf_dm_to_ks 5 5.0 0.000 0.000 25.504 25.523 make_m2s 190 7.2 0.014 0.014 23.409 23.457 make_images 190 8.2 5.274 5.399 22.881 22.925 matrix_ls_to_qs 5 6.0 0.000 0.000 17.020 17.060 dbcsr_complete_redistribute 11 7.5 10.263 10.290 14.501 14.560 matrix_decluster 5 7.0 0.000 0.000 13.240 13.296 arnoldi_extremal 6 6.2 0.000 0.000 10.983 10.984 arnoldi_normal_ev 6 7.2 0.005 0.005 10.983 10.984 build_subspace 12 8.2 0.031 0.031 10.764 10.764 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.203 10.219 rebuild_ks_matrix 6 7.2 0.000 0.000 9.886 9.892 build_dftb_ks_matrix 6 8.2 0.001 0.001 9.886 9.892 make_images_data 190 9.2 0.006 0.006 9.679 9.792 dbcsr_matrix_vector_mult 310 9.0 0.071 0.073 9.762 9.773 build_dftb_coulomb 6 9.2 0.788 0.799 9.601 9.607 hybrid_alltoall_any 201 10.0 6.409 6.410 9.290 9.408 dbcsr_matrix_vector_mult_local 310 10.0 9.271 9.283 9.275 9.287 ls_scf_init_scf 1 4.0 0.000 0.000 9.196 9.202 tb_ewald_overlap 6 10.2 8.598 8.641 8.598 8.641 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.438 7.444 dbcsr_finalize 277 7.6 0.084 0.086 7.315 7.387 calculate_norms 380 9.2 7.247 7.257 7.247 7.257 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.975 6.975 dbcsr_merge_all 247 8.6 1.402 1.440 6.731 6.795 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.737 6.739 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.425 6.432 build_neighbor_lists_sab_tbe 1 5.0 6.251 6.259 6.251 6.259 dbcsr_data_new 3509 9.3 4.703 4.966 4.703 4.966 setup_rec_index_2d 190 8.2 4.826 4.833 4.826 4.833 dbcsr_copy 443 8.0 0.905 0.911 4.696 4.706 dbcsr_special_finalize 285 9.2 0.005 0.005 4.531 4.535 dbcsr_add_d 130 6.0 0.001 0.001 4.221 4.278 dbcsr_add_anytype 130 7.0 1.816 1.818 4.220 4.278 dbcsr_sort_indices 643 10.1 4.260 4.264 4.260 4.264 dbcsr_dot 66 6.3 3.725 3.727 3.977 4.017 dbcsr_mm_accdrv_process 8119 10.0 0.392 0.450 3.908 3.921 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.658 3.875 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.658 3.874 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.629 3.845 dbcsr_mm_accdrv_init 95 11.2 0.087 0.151 3.629 3.845 dbcsr_copy_into_existing 5 8.0 3.780 3.796 3.780 3.796 mp_waitall_1 2666 10.6 3.465 3.559 3.465 3.559 dbcsr_mm_accdrv_process_sort 8119 11.0 3.464 3.471 3.464 3.471 tree_to_linear_d 11 10.5 3.451 3.456 3.451 3.456 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=154.204, 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=78.122, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=40.703, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.263, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.271, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.598, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.247, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 47.754 47.754 lib_test 1 2.0 0.000 0.000 47.738 47.746 dbcsr_run_tests 3 3.0 0.000 0.000 47.737 47.745 test_multiplies_multiproc 3 4.0 0.001 0.001 36.989 37.003 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.556 28.560 multiply_cannon 9 6.0 0.379 0.578 18.635 19.269 multiply_cannon_loop 9 7.0 0.003 0.003 17.135 17.544 multiply_cannon_multrec 18 8.0 9.070 9.497 15.842 16.243 dbcsr_make_random_matrix 9 4.0 7.265 7.381 10.612 10.624 dbcsr_finalize 27 5.7 0.001 0.001 7.410 7.534 dbcsr_merge_all 18 6.5 3.588 3.592 7.300 7.422 dbcsr_mm_accdrv_process 8199 9.0 1.466 1.613 6.531 6.564 dbcsr_redistribute 9 5.0 3.513 3.556 5.907 5.922 make_m2s 18 6.0 0.001 0.001 4.967 4.988 make_images 18 7.0 0.336 0.339 4.933 4.953 dbcsr_mm_accdrv_process_sort 8199 10.0 4.515 4.549 4.515 4.549 make_images_data 18 8.0 0.001 0.001 2.951 2.960 hybrid_alltoall_any 18 9.0 2.437 2.444 2.911 2.920 mp_alltoall_d11v 27 6.0 2.115 2.132 2.115 2.132 dbcsr_data_copy_aa2 18 7.5 1.771 1.907 1.771 1.907 tree_to_linear_d 9 7.0 1.811 1.822 1.811 1.822 dbcsr_data_release 507 7.7 1.367 1.382 1.367 1.382 mp_sum_l 61 4.9 0.663 1.322 0.663 1.322 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.663 1.321 dbcsr_data_new 354 7.4 0.958 1.083 0.958 1.083 dbcsr_checksum 6 5.0 0.972 0.983 0.983 0.983 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=47.754, 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=19.802999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.07, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.265, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.515, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.588, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.513, 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 0.040 0.041 201.133 201.133 qs_mol_dyn_low 1 2.0 0.004 0.004 199.595 199.632 qs_forces 6 3.8 0.001 0.001 125.895 125.895 qs_energies 6 4.8 0.001 0.001 118.782 118.782 scf_env_do_scf 6 5.8 0.000 0.000 112.152 112.152 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 105.210 105.210 velocity_verlet 5 3.0 0.003 0.003 95.686 95.735 rebuild_ks_matrix 119 8.1 0.000 0.001 86.530 86.534 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 86.530 86.533 qs_ks_update_qs_env 119 7.3 0.001 0.001 81.630 81.633 fft_wrap_pw1pw2 2059 12.4 0.040 0.041 68.471 68.475 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.009 65.685 65.755 qs_vxc_create 119 10.1 0.002 0.002 54.598 54.599 xc_vxc_pw_create 119 11.1 1.469 1.477 54.596 54.597 qmmm_el_coupling 6 3.8 0.000 0.000 38.748 38.751 qmmm_elec_with_gaussian 6 4.8 0.035 0.036 38.742 38.745 xc_pw_derive 714 13.1 0.009 0.009 38.212 38.215 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.054 37.256 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.319 10.384 36.829 36.840 qmmm_elec_gaussian_low_G 6 6.8 32.492 32.697 32.492 32.697 qmmm_forces 6 3.8 0.001 0.001 32.138 32.138 pw_gpu_r3dc1d_3d_ps 964 14.0 9.382 9.421 31.590 31.597 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 31.080 31.393 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 29.710 30.020 xc_rho_set_and_dset_create 119 12.1 2.401 2.408 27.304 27.358 xc_pw_divergence 119 12.1 0.005 0.005 25.449 25.492 qmmm_forces_gaussian_low_G 6 6.8 24.908 25.187 24.908 25.187 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.060 23.278 calculate_rho_elec 119 8.3 1.067 1.068 23.060 23.277 mp_alltoall_z22v 2059 16.4 17.586 17.675 17.586 17.675 density_rs2pw 119 9.3 0.007 0.007 16.827 17.071 sum_up_and_integrate 119 10.1 0.004 0.005 16.058 16.109 integrate_v_rspace 119 11.1 0.021 0.022 15.882 15.932 x_to_yz 1095 15.8 2.170 2.170 11.728 11.766 dbcsr_multiply_generic 2598 12.3 0.098 0.100 10.938 11.059 potential_pw2rs 119 12.1 0.033 0.033 10.188 10.189 yz_to_x 964 15.0 1.693 1.702 9.720 9.780 multiply_cannon 2598 13.3 0.219 0.224 9.313 9.564 multiply_cannon_loop 2598 14.3 0.252 0.257 8.832 9.082 qs_ks_ddapc 119 10.1 0.002 0.002 9.014 9.037 pw_gpu_sf 1095 15.8 8.479 8.509 8.479 8.509 pw_gpu_fg 964 15.0 7.598 7.736 7.598 7.736 qs_scf_new_mos 113 7.2 0.001 0.001 6.980 6.984 qs_scf_loop_do_ot 113 8.2 0.001 0.001 6.979 6.983 init_scf_loop 6 6.8 0.000 0.000 6.939 6.939 ot_scf_mini 113 9.2 0.002 0.002 6.696 6.700 multiply_cannon_multrec 5196 15.3 3.147 3.184 6.492 6.544 pw_gpu_ffc 1095 15.8 6.286 6.349 6.286 6.349 grid_integrate_task_list 119 12.1 5.672 5.724 5.672 5.724 xc_functional_eval 238 13.1 0.003 0.003 5.121 5.152 grid_collocate_task_list 119 9.3 5.126 5.127 5.126 5.127 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.930 4.930 pw_gpu_cff 964 15.0 4.825 4.857 4.825 4.857 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.801 4.834 qmmm_forces_with_gaussian_LG 6 7.8 4.801 4.833 4.801 4.833 ot_mini 113 10.2 0.001 0.001 4.612 4.616 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.562 4.566 qmmm_elec_with_gaussian_LG 6 7.8 4.562 4.566 4.562 4.566 pw_poisson_solve 125 9.9 0.003 0.003 4.551 4.555 init_scf_run 6 5.8 0.000 0.000 4.384 4.384 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.383 4.383 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=201.133, 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=106.44600000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=32.492, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=24.908, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.586, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.319, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.382, yerr=0.0 Summary: Performance test took 55 minutes. Status: OK ---> Removed intermediate container 0c97249606a6 ---> d109865a5dbf Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bfb3505f1ea6 ---> Removed intermediate container bfb3505f1ea6 ---> a7a990ec3801 Step 47/47 : ENTRYPOINT [] ---> Running in 1b7cf97e9aba ---> Removed intermediate container 1b7cf97e9aba ---> de3930d272e3 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built de3930d272e3 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: 2026-09-11 07:29:26+00:00