StartDate: 2026-08-20 06:07:15+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 4f6f5f606d8ab568d62aa17a10c6d70f584f5921 CommitTime: 2026-08-20 11:17:20 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Reduce duplicate GFN2 finite-difference checks (#5793) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=4f6f5f606d8ab568d62aa17a10c6d70f584f5921 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 425.6MB 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: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : 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 ---> 49999c876b23 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 ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 5daaa2888dd2 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 2ac27cbee3c7 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 2c2f3a94dc73 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> d9bba12261ea Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> d1ed109daaa7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 29dd761b2f14 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 3062f2076979 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7aba566bf212 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d5819bdad5a0 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> c62b702d4454 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b8cfea8d511d Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9fa5a895f396 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 9f88bbe89fae Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> dc8b6e804a9e Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 46ab331cdc3c Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 2036339879dd Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 0f8c22bc9e6a Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 09c79881b918 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 4ba4ae8501fc Step 34/47 : COPY ./src ./src ---> 40e50ed23f5e Step 35/47 : COPY ./data ./data ---> 215bcfb29360 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> f42248d277b5 Step 37/47 : COPY ./cmake ./cmake ---> 832cf36ae4a4 Step 38/47 : COPY ./CMakeLists.txt . ---> e45978426dbd Step 39/47 : COPY ./CMakePresets.json . ---> 0e03983b5647 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 575f46b0d57b Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 834be2709e1b ==================== 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 (13.5s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 834be2709e1b ---> 074a080bc5ba Step 42/47 : COPY ./benchmarks ./benchmarks ---> 95de7de3ca20 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> e2e0383e6c1d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> ce2f989c0161 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in d04a88a0071e ============== 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 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 0.028 102.325 102.325 qs_mol_dyn_low 1 2.0 0.005 0.005 101.883 101.886 qs_forces 11 3.9 0.002 0.002 101.832 101.832 qs_energies 11 4.9 0.001 0.001 90.440 90.441 scf_env_do_scf 11 5.9 0.001 0.001 74.903 74.903 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.067 64.067 velocity_verlet 10 3.0 0.001 0.002 62.765 62.784 rebuild_ks_matrix 119 8.3 0.001 0.001 27.689 27.691 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 27.689 27.690 dbcsr_multiply_generic 2286 12.5 0.154 0.154 25.882 25.972 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.683 25.685 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.269 22.284 calculate_rho_elec 119 8.7 0.903 0.906 22.268 22.284 qs_scf_new_mos 108 7.5 0.001 0.001 21.181 21.183 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.180 21.183 ot_scf_mini 108 9.5 0.003 0.003 19.209 19.210 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.892 16.911 sum_up_and_integrate 119 10.3 0.005 0.005 14.600 14.687 integrate_v_rspace 119 11.3 0.358 0.361 14.500 14.587 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.527 14.535 multiply_cannon 2286 13.5 0.357 0.364 13.026 13.040 multiply_cannon_loop 2286 14.5 0.270 0.273 11.887 11.888 ot_mini 108 10.5 0.001 0.001 11.207 11.209 make_m2s 4572 13.5 0.046 0.047 11.158 11.159 density_rs2pw 119 9.7 0.008 0.009 10.988 11.107 make_images 4572 14.5 1.172 1.177 10.973 10.974 init_scf_loop 11 6.9 0.000 0.000 10.753 10.753 grid_collocate_task_list 119 9.7 10.352 10.447 10.352 10.447 pw_gpu_r3dc1d_3d_ps 606 13.1 2.377 2.381 8.647 8.657 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.100 8.253 pw_gpu_c1dr3d_3d_ps 595 14.2 2.250 2.268 8.214 8.243 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.882 7.882 grid_integrate_task_list 119 12.3 7.597 7.685 7.597 7.685 prepare_preconditioner 11 7.9 0.000 0.000 7.389 7.390 make_preconditioner 11 8.9 0.000 0.000 7.389 7.390 init_scf_run 11 5.9 0.000 0.000 6.997 6.997 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.996 6.996 qs_ot_get_derivative 108 11.5 0.002 0.002 6.857 6.858 hybrid_alltoall_any 4725 16.4 4.870 4.878 6.595 6.609 potential_pw2rs 119 12.3 0.037 0.038 6.544 6.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.259 6.515 make_images_data 4572 15.5 0.060 0.060 6.494 6.503 multiply_cannon_multrec 4572 15.5 2.053 2.063 6.449 6.462 ot_diis_step 108 11.5 0.006 0.006 4.325 4.325 mp_alltoall_z22v 1201 15.6 4.282 4.313 4.282 4.313 build_core_ppl_forces 11 5.9 4.141 4.262 4.141 4.262 wfi_extrapolate 11 7.9 0.001 0.001 4.075 4.075 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.014 4.064 dbcsr_mm_accdrv_process 9594 16.2 0.487 0.646 4.004 4.008 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.743 3.745 apply_single 119 13.6 0.001 0.001 3.743 3.745 mp_waitall_1 64495 16.9 3.640 3.683 3.640 3.683 dbcsr_complete_redistribute 329 12.2 1.273 1.276 3.316 3.576 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.481 3.517 calculate_dm_sparse 119 9.5 0.001 0.001 3.448 3.450 qs_ot_get_p 119 10.4 0.001 0.002 3.420 3.421 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.133 3.134 multiply_cannon_sync_h2d 4572 15.5 3.046 3.102 3.046 3.102 jit_kernel_multiply 13 15.9 2.893 3.056 2.893 3.056 transfer_rs2pw 487 10.6 0.009 0.009 2.673 2.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.775 2.776 pw_poisson_solve 119 10.3 0.003 0.003 2.712 2.714 qs_create_task_list 11 7.9 0.000 0.000 2.612 2.695 generate_qs_task_list 11 8.9 1.193 1.205 2.612 2.695 yz_to_x 606 14.1 0.469 0.471 2.652 2.667 x_to_yz 595 15.2 0.503 0.504 2.601 2.615 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.574 2.581 calculate_first_density_matrix 1 7.0 0.000 0.000 2.454 2.454 transfer_rs2pw_140 130 11.5 1.586 1.612 2.228 2.401 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.364 2.366 cp_fm_cholesky_invert 11 10.9 2.345 2.345 2.345 2.345 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.246 2.247 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.216 2.217 pw_gpu_fg 606 14.1 2.200 2.202 2.200 2.202 build_core_ppl 11 7.9 2.070 2.102 2.070 2.102 dbcsr_special_finalize 6858 15.5 0.041 0.042 2.086 2.099 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.325, 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=71.083, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.352, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.597, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.87, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.282, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.141, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.028 93.611 93.611 qs_mol_dyn_low 1 2.0 0.004 0.004 93.167 93.170 qs_forces 11 3.9 0.002 0.002 93.118 93.118 qs_energies 11 4.9 0.001 0.001 81.774 81.776 scf_env_do_scf 11 5.9 0.001 0.001 65.687 65.687 velocity_verlet 10 3.0 0.002 0.002 59.016 59.033 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.634 54.634 rebuild_ks_matrix 107 8.3 0.001 0.001 25.128 25.130 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.019 25.128 25.129 dbcsr_multiply_generic 1966 12.4 0.134 0.135 23.289 23.343 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.999 23.001 qs_scf_new_mos 96 7.5 0.001 0.001 18.729 18.734 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.728 18.733 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.702 17.717 calculate_rho_elec 107 8.7 0.805 0.808 17.701 17.716 ot_scf_mini 96 9.5 0.003 0.003 16.958 16.959 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.251 15.275 sum_up_and_integrate 107 10.3 0.004 0.004 13.457 13.501 integrate_v_rspace 107 11.3 0.321 0.322 13.370 13.414 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.129 13.145 multiply_cannon 1966 13.4 0.303 0.304 11.757 11.777 init_scf_loop 11 6.9 0.000 0.000 10.971 10.971 multiply_cannon_loop 1966 14.4 0.236 0.237 10.791 10.796 density_rs2pw 107 9.7 0.008 0.008 9.908 10.033 make_m2s 3932 13.4 0.040 0.041 10.028 10.028 ot_mini 96 10.5 0.001 0.001 9.870 9.870 make_images 3932 14.4 1.080 1.086 9.864 9.865 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.787 8.787 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.060 8.208 pw_gpu_r3dc1d_3d_ps 546 13.1 2.127 2.129 7.841 7.857 prepare_preconditioner 11 7.9 0.000 0.000 7.636 7.642 make_preconditioner 11 8.9 0.000 0.000 7.636 7.642 pw_gpu_c1dr3d_3d_ps 535 14.2 2.010 2.033 7.383 7.422 grid_integrate_task_list 107 12.3 7.181 7.226 7.181 7.226 grid_collocate_task_list 107 9.7 6.958 7.058 6.958 7.058 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.428 6.685 init_scf_run 11 5.9 0.000 0.000 6.641 6.642 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.641 6.641 qs_ot_get_derivative 96 11.5 0.001 0.001 6.043 6.045 hybrid_alltoall_any 4079 16.3 4.361 4.365 5.995 6.002 multiply_cannon_multrec 3932 15.4 1.804 1.816 5.938 5.974 potential_pw2rs 107 12.3 0.033 0.033 5.866 5.867 make_images_data 3932 15.4 0.051 0.051 5.837 5.851 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.406 4.556 build_core_ppl_forces 11 5.9 4.154 4.275 4.154 4.275 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.970 4.018 mp_alltoall_z22v 1081 15.6 3.862 3.879 3.862 3.879 dbcsr_mm_accdrv_process 8450 16.1 0.872 1.163 3.786 3.808 wfi_extrapolate 11 7.9 0.001 0.001 3.806 3.806 ot_diis_step 96 11.5 0.005 0.005 3.805 3.805 dbcsr_complete_redistribute 317 12.2 1.271 1.272 3.510 3.775 qs_create_task_list 11 7.9 0.000 0.000 3.532 3.633 generate_qs_task_list 11 8.9 1.498 1.525 3.531 3.633 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.373 3.375 apply_single 107 13.6 0.001 0.001 3.373 3.375 mp_waitall_1 55487 16.8 3.247 3.264 3.247 3.264 calculate_dm_sparse 107 9.5 0.001 0.001 3.151 3.155 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.132 3.132 qs_ot_get_p 107 10.4 0.001 0.001 3.020 3.023 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.781 2.798 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.765 2.766 multiply_cannon_sync_h2d 3932 15.4 2.748 2.765 2.748 2.765 jit_kernel_multiply 12 15.6 2.354 2.623 2.354 2.623 transfer_rs2pw 439 10.6 0.007 0.007 2.425 2.593 pw_poisson_solve 107 10.3 0.003 0.003 2.416 2.418 yz_to_x 546 14.1 0.422 0.424 2.393 2.399 calculate_first_density_matrix 1 7.0 0.000 0.000 2.396 2.396 x_to_yz 535 15.2 0.447 0.450 2.338 2.343 cp_fm_cholesky_invert 11 10.9 2.327 2.327 2.327 2.327 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.241 2.241 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.206 2.223 transfer_rs2pw_140 118 11.5 1.425 1.445 2.028 2.205 build_core_ppl 11 7.9 2.062 2.103 2.062 2.103 pw_gpu_fg 546 14.1 2.029 2.051 2.029 2.051 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.770 2.033 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.028 2.028 qs_ot_p2m_diag 44 11.0 0.081 0.083 1.980 1.981 build_kinetic_matrix_low 22 6.9 1.840 1.844 1.935 1.939 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.611, 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=67.095, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.181, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.958, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.361, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.154, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.862, 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 0.042 0.044 243.251 243.251 qs_mol_dyn_low 1 2.0 0.004 0.005 242.508 242.511 qs_forces 11 3.9 0.002 0.002 242.459 242.459 qs_energies 11 4.9 0.001 0.001 210.487 210.488 velocity_verlet 10 3.0 0.001 0.002 191.114 191.132 scf_env_do_scf 11 5.9 0.001 0.002 189.461 189.462 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 165.467 165.467 rebuild_ks_matrix 117 8.5 0.001 0.001 125.054 125.065 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 125.053 125.064 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.219 111.228 fft_wrap_pw1pw2 2000 12.9 0.047 0.049 69.360 69.367 qs_vxc_create 117 10.5 0.003 0.003 66.242 66.280 xc_vxc_pw_create 117 11.5 1.494 1.505 66.239 66.277 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.702 65.722 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.690 61.702 calculate_rho_elec 117 8.9 1.264 1.269 61.689 61.701 sum_up_and_integrate 117 10.5 0.005 0.005 44.427 44.470 integrate_v_rspace 117 11.5 0.218 0.218 44.238 44.279 grid_collocate_task_list 117 9.9 41.963 42.084 41.963 42.084 xc_rho_set_and_dset_create 117 12.5 0.930 0.930 38.705 38.719 xc_pw_derive 702 13.5 0.010 0.010 38.536 38.539 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.541 10.600 37.096 37.098 grid_integrate_task_list 117 12.5 33.128 33.180 33.128 33.180 pw_gpu_r3dc1d_3d_ps 947 14.5 9.532 9.576 32.205 32.211 xc_pw_divergence 117 12.5 0.006 0.006 25.637 25.654 init_scf_loop 14 6.8 0.001 0.001 23.928 23.929 mp_alltoall_z22v 2000 16.9 18.566 18.679 18.566 18.679 density_rs2pw 117 9.9 0.010 0.010 18.430 18.579 dbcsr_multiply_generic 2035 12.5 0.145 0.146 18.115 18.172 xc_functional_eval 117 13.5 0.002 0.002 17.768 17.783 pbe_lda_eval 117 14.5 17.767 17.782 17.767 17.782 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.185 17.353 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.614 14.615 qs_scf_new_mos 106 7.8 0.001 0.001 13.430 13.447 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.429 13.446 x_to_yz 1053 16.2 2.469 2.470 12.253 12.347 ot_scf_mini 106 9.8 0.003 0.003 12.016 12.025 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.549 11.549 potential_pw2rs 117 12.5 0.058 0.058 10.892 10.903 yz_to_x 947 15.5 1.812 1.816 10.594 10.616 multiply_cannon 2035 13.5 0.307 0.310 9.094 9.123 init_scf_run 11 5.9 0.000 0.000 8.985 8.985 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.985 8.985 build_core_ppl_forces 11 5.9 8.752 8.917 8.752 8.917 prepare_preconditioner 14 7.8 0.000 0.000 8.457 8.457 make_preconditioner 14 8.8 0.000 0.000 8.457 8.457 pw_gpu_sf 1053 16.2 8.373 8.380 8.373 8.380 multiply_cannon_loop 2035 14.5 0.239 0.245 8.067 8.108 make_m2s 4070 13.5 0.045 0.045 7.518 7.531 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.442 7.493 pw_gpu_fg 947 15.5 7.399 7.487 7.399 7.487 make_images 4070 14.5 1.004 1.012 7.334 7.345 ot_mini 106 10.8 0.001 0.001 7.298 7.308 wfi_extrapolate 11 7.9 0.002 0.002 6.977 6.977 pw_gpu_ffc 1053 16.2 5.910 5.954 5.910 5.954 build_kinetic_matrix_low 22 6.9 5.369 5.374 5.458 5.463 build_overlap_matrix_low 22 6.9 5.278 5.297 5.358 5.378 pw_poisson_solve 117 10.5 0.003 0.003 4.750 4.769 pw_gpu_cff 947 15.5 4.618 4.634 4.618 4.634 qs_ot_get_derivative 106 11.8 0.002 0.002 4.506 4.515 transfer_rs2pw 479 10.8 0.009 0.010 4.302 4.483 multiply_cannon_multrec 4070 15.5 1.723 1.741 4.252 4.263 make_full_single_inverse 14 9.8 0.002 0.002 4.228 4.229 pw_derive 1053 13.8 4.030 4.053 4.030 4.053 make_images_data 4070 15.5 0.054 0.055 3.942 3.968 hybrid_alltoall_any 4213 16.4 2.753 2.768 3.927 3.953 transfer_rs2pw_200 128 11.7 2.595 2.644 3.581 3.769 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.737 3.768 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.461 3.610 build_core_ppl 11 7.9 3.389 3.445 3.389 3.445 mp_waitall_1 57459 16.9 3.410 3.436 3.410 3.436 transfer_pw2rs 479 13.4 0.006 0.006 3.118 3.126 ot_diis_step 106 11.8 0.005 0.005 2.772 2.772 pw_copy 1755 13.0 2.679 2.689 2.679 2.689 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.661 2.665 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.644 2.644 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.037 2.614 2.614 transfer_pw2rs_200 128 14.1 1.602 1.620 2.506 2.517 qs_create_task_list 11 7.9 0.000 0.000 2.437 2.455 generate_qs_task_list 11 8.9 1.372 1.379 2.436 2.455 gev_build_subspace 23 11.5 0.010 0.010 2.439 2.439 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.362 2.370 apply_single 120 13.8 0.001 0.001 2.362 2.369 dbcsr_complete_redistribute 323 11.8 0.903 0.936 2.184 2.362 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.267 2.282 2.273 2.288 dbcsr_mm_accdrv_process 9388 16.2 0.611 0.618 2.263 2.286 pw_poisson_set 118 11.5 0.005 0.005 2.128 2.147 calculate_dm_sparse 117 9.7 0.001 0.001 2.113 2.121 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 1.985 1.992 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.947 1.947 pw_integral_ab_c1d_c1d_gs 117 11.5 1.836 1.845 1.864 1.870 multiply_cannon_sync_h2d 4070 15.5 1.762 1.791 1.762 1.791 qs_ot_get_p 120 10.5 0.001 0.001 1.678 1.689 pw_axpy 1170 12.0 1.588 1.596 1.588 1.596 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.452 1.494 dbcsr_special_finalize 6105 15.5 0.034 0.034 1.471 1.480 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.330 1.475 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.462 1.466 dbcsr_merge_single_wm 4070 16.5 0.133 0.133 1.358 1.366 cp_fm_cholesky_invert 14 10.8 1.348 1.348 1.348 1.348 mp_sendrecv_dv 479 12.8 1.208 1.342 1.208 1.342 calculate_rho_core 11 7.9 0.167 0.167 1.248 1.300 dbcsr_dot 1125 12.2 1.177 1.184 1.251 1.262 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.241 1.252 calculate_first_density_matrix 1 7.0 0.000 0.000 1.189 1.189 jit_kernel_multiply 12 15.0 1.130 1.139 1.130 1.139 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.961 1.000 dbcsr_sort_data 4070 17.5 0.949 0.956 0.949 0.956 dbcsr_finalize 4628 13.9 0.061 0.061 0.907 0.942 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.939 0.939 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.767 0.915 dbcsr_merge_all 4098 15.1 0.181 0.182 0.799 0.833 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.817 0.818 build_core_ppnl_forces 11 5.9 0.789 0.811 0.789 0.811 dbcsr_copy 7812 13.3 0.200 0.200 0.798 0.810 mp_alltoall_d11v 1899 13.8 0.779 0.791 0.779 0.791 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.783 0.783 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.778 0.779 calculate_ptrace_kp 234 9.5 0.001 0.001 0.777 0.779 grid_create_task_list 11 9.9 0.748 0.750 0.748 0.750 cp_fm_cholesky_decompose 28 10.5 0.692 0.731 0.692 0.731 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.691 0.693 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.660 0.660 make_images_pack 4070 15.5 0.641 0.642 0.655 0.656 qs_init_subsys 1 2.0 0.001 0.001 0.656 0.656 qs_env_setup 1 3.0 0.000 0.000 0.648 0.649 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.648 0.649 pw_env_rebuild 1 5.0 0.000 0.000 0.648 0.649 cp_fm_uplo_to_full 47 13.4 0.492 0.645 0.492 0.645 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.625 0.625 cp_fm_diag_elpa_base 19 14.0 0.614 0.617 0.624 0.625 pw_grid_setup 4 6.0 0.000 0.000 0.623 0.624 pw_grid_setup_internal 4 7.0 0.007 0.007 0.612 0.613 transfer_rs2pw_70 117 11.9 0.385 0.386 0.558 0.566 make_basis_sm 14 9.3 0.001 0.001 0.553 0.553 dbcsr_copy_into_existing 22 7.9 0.541 0.552 0.542 0.553 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.545 0.547 pw_zero 585 13.0 0.528 0.534 0.528 0.534 dbcsr_mm_accdrv_process_sort 9388 17.2 0.522 0.529 0.522 0.529 acc_transpose_blocks 4070 15.5 0.024 0.024 0.521 0.528 mp_sum_d 3821 11.6 0.416 0.520 0.416 0.520 pw_grid_sort 4 8.0 0.358 0.365 0.486 0.496 transfer_pw2rs_70 117 14.5 0.309 0.310 0.475 0.478 dbcsr_sort_indices 10929 16.5 0.438 0.441 0.438 0.441 parallel_gemm_fm_cosma 96 8.9 0.407 0.409 0.407 0.409 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.408 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.408 reorthogonalize_vectors 10 9.0 0.000 0.000 0.390 0.390 dbcsr_data_copy_aa2 2343 15.5 0.378 0.390 0.378 0.390 ot_scf_init 14 7.8 0.002 0.002 0.386 0.386 calculate_ecore_overlap 22 5.9 0.002 0.002 0.195 0.379 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.342 0.346 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.222 0.224 0.341 0.344 mp_sum_l 6134 13.5 0.336 0.344 0.336 0.344 integrate_v_core_rspace 11 7.9 0.068 0.069 0.331 0.340 mp_alltoall_i22 633 13.6 0.200 0.333 0.200 0.333 dbcsr_desymmetrize_deep 143 11.8 0.089 0.090 0.329 0.333 dbcsr_add_d 1795 13.1 0.003 0.003 0.323 0.325 dbcsr_add_anytype 1795 14.1 0.172 0.175 0.320 0.322 distribute_tasks 11 9.9 0.301 0.304 0.301 0.304 setup_rec_index_2d 4070 14.5 0.301 0.303 0.301 0.303 pw_scale 468 12.0 0.294 0.296 0.294 0.296 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.273 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.261 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.259 0.265 pw_multiply_with 117 11.5 0.254 0.256 0.254 0.256 dbcsr_make_untransposed_blocks 2481 13.4 0.239 0.240 0.251 0.251 dbcsr_mm_sched_finalize 2035 18.5 0.235 0.240 0.239 0.245 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=243.251, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=121.286, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.963, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.128, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.566, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.767, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.541, 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 0.187 0.187 1039.249 1039.249 qs_mol_dyn_low 1 2.0 0.004 0.004 1036.895 1036.898 qs_forces 11 3.9 0.002 0.002 1036.846 1036.846 qs_energies 11 4.9 0.001 0.001 932.946 932.947 scf_env_do_scf 11 5.9 0.001 0.002 894.333 894.334 velocity_verlet 10 3.0 0.002 0.002 825.896 825.914 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 802.471 802.471 rebuild_ks_matrix 117 8.5 0.001 0.001 755.769 755.778 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 755.768 755.777 qs_ks_update_qs_env 119 7.8 0.001 0.001 666.339 666.348 qs_vxc_create 117 10.5 0.003 0.003 514.857 514.861 xc_vxc_pw_create 117 11.5 4.693 4.695 514.854 514.858 fft_wrap_pw1pw2 3053 12.6 0.073 0.075 434.134 435.578 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 416.290 417.751 xc_rho_set_and_dset_create 117 12.5 5.990 5.992 385.929 387.390 xc_functional_eval 234 13.5 0.004 0.004 283.397 284.863 libxc_spin_unpolarized_eval 234 14.5 283.387 284.853 283.394 284.859 qs_rho_update_rho_low 117 7.9 0.001 0.002 227.244 227.249 calculate_rho_elec 234 8.9 6.883 6.901 227.242 227.248 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.749 122.866 216.814 218.245 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.363 121.463 217.229 217.243 xc_pw_derive 702 13.5 0.013 0.013 186.488 187.917 sum_up_and_integrate 117 10.5 0.008 0.008 187.171 187.501 integrate_v_rspace 234 11.5 0.432 0.434 186.313 186.644 density_rs2pw 234 9.9 0.022 0.022 165.863 166.213 xc_pw_divergence 117 12.5 0.007 0.007 122.889 124.299 potential_pw2rs 234 12.5 0.282 0.286 97.371 97.404 init_scf_loop 13 6.8 0.000 0.000 91.797 91.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.192 90.193 grid_integrate_task_list 234 12.5 88.508 88.875 88.508 88.875 mp_alltoall_z22v 3053 16.6 73.983 75.119 73.983 75.119 grid_collocate_task_list 234 9.9 54.316 54.667 54.316 54.667 yz_to_x 1532 15.1 7.613 7.619 46.150 47.427 x_to_yz 1521 16.1 9.050 9.058 44.496 44.623 transfer_rs2pw 947 10.9 0.020 0.021 35.912 36.311 transfer_rs2pw_400 245 11.8 25.918 26.045 31.416 31.797 pw_gpu_sf 1521 16.1 31.381 31.385 31.381 31.385 pw_gpu_fg 1532 15.1 30.529 30.535 30.529 30.535 transfer_pw2rs 947 13.5 0.016 0.016 29.409 29.409 transfer_pw2rs_400 245 14.3 21.126 21.236 26.165 26.177 init_scf_run 11 5.9 0.000 0.000 24.710 24.710 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.710 24.710 wfi_extrapolate 11 7.9 0.002 0.002 21.058 21.058 pw_gpu_ffc 1521 16.1 19.962 20.000 19.962 20.000 dbcsr_multiply_generic 2100 12.6 0.147 0.149 18.649 18.964 pw_poisson_solve 117 10.5 0.004 0.004 17.500 17.516 pw_gpu_cff 1532 15.1 17.230 17.262 17.230 17.262 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.039 14.100 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.474 13.701 qs_scf_new_mos 106 7.8 0.001 0.001 13.561 13.564 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.560 13.563 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.398 13.399 ot_scf_mini 106 9.8 0.003 0.003 12.149 12.154 pw_derive 1053 13.8 12.017 12.018 12.017 12.018 multiply_cannon 2100 13.6 0.312 0.317 9.225 9.268 pw_copy 2223 13.1 9.073 9.081 9.073 9.081 mp_waitall_1 59747 17.0 8.453 8.539 8.453 8.539 pw_integral_ab_c1d_c1d_gs 117 11.5 8.222 8.323 8.464 8.468 prepare_preconditioner 13 7.8 0.000 0.000 8.279 8.280 make_preconditioner 13 8.8 0.000 0.000 8.279 8.280 multiply_cannon_loop 2100 14.6 0.248 0.249 8.184 8.228 make_m2s 4200 13.6 0.044 0.044 7.471 7.474 ot_mini 106 10.8 0.001 0.001 7.388 7.394 make_images 4200 14.6 1.003 1.011 7.288 7.289 mp_sendrecv_dv 947 12.9 6.708 7.214 6.708 7.214 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.025 7.042 pw_poisson_set 118 11.5 0.007 0.007 6.696 6.711 build_core_ppl_forces 11 5.9 6.271 6.459 6.271 6.459 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.023 6.062 pw_axpy 1638 11.7 5.893 5.897 5.893 5.897 calculate_rho_core 11 7.9 0.446 0.447 4.976 5.019 qs_ot_get_derivative 106 11.8 0.002 0.002 4.602 4.610 build_kinetic_matrix_low 22 6.9 4.511 4.524 4.591 4.604 build_overlap_matrix_low 22 6.9 4.501 4.517 4.573 4.591 multiply_cannon_multrec 4200 15.6 1.787 1.810 4.324 4.347 make_full_single_inverse 13 9.8 0.002 0.002 4.013 4.015 hybrid_alltoall_any 4338 16.5 2.724 2.726 3.926 3.934 make_images_data 4200 15.6 0.055 0.056 3.900 3.906 transfer_rs2pw_140 234 11.9 2.815 2.833 3.787 3.821 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.518 3.652 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.848 2.938 ot_diis_step 106 11.8 0.005 0.005 2.765 2.765 transfer_pw2rs_140 234 14.5 1.687 1.689 2.614 2.627 build_core_ppl 11 7.9 2.563 2.605 2.563 2.605 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.513 2.513 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.483 2.484 dbcsr_complete_redistribute 312 11.8 0.979 0.991 2.248 2.395 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.343 2.350 apply_single 119 13.8 0.001 0.001 2.342 2.350 gev_build_subspace 22 11.5 0.010 0.010 2.323 2.323 dbcsr_mm_accdrv_process 9484 16.3 0.906 1.039 2.279 2.282 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.148 2.159 2.154 2.164 calculate_dm_sparse 117 9.7 0.001 0.001 2.146 2.149 pw_zero 702 12.6 2.123 2.127 2.123 2.127 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.116 2.123 qs_init_subsys 1 2.0 0.001 0.001 2.079 2.079 qs_env_setup 1 3.0 0.000 0.000 2.070 2.072 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.070 2.071 pw_env_rebuild 1 5.0 0.000 0.000 2.070 2.071 pw_grid_setup 4 6.0 0.000 0.000 2.005 2.006 pw_grid_setup_internal 4 7.0 0.020 0.021 1.972 1.973 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.906 1.910 qs_create_task_list 11 7.9 0.000 0.000 1.813 1.874 generate_qs_task_list 11 8.9 0.905 0.909 1.813 1.874 multiply_cannon_sync_h2d 4200 15.6 1.775 1.820 1.775 1.820 qs_ot_get_p 119 10.6 0.001 0.001 1.715 1.726 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.671 1.691 pw_grid_sort 4 8.0 1.207 1.211 1.627 1.632 mp_sum_d 3885 11.5 1.172 1.580 1.172 1.580 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.471 1.475 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.304 1.441 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.425 1.428 dbcsr_merge_single_wm 4200 16.6 0.131 0.132 1.356 1.360 integrate_v_core_rspace 11 7.9 0.151 0.152 1.330 1.333 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.243 1.268 cp_fm_cholesky_invert 13 10.8 1.264 1.264 1.264 1.264 dbcsr_dot 1134 12.2 1.160 1.167 1.227 1.229 calculate_first_density_matrix 1 7.0 0.000 0.000 1.211 1.212 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.188 1.199 mp_sum_l 6329 13.5 0.784 1.135 0.784 1.135 pw_scale 585 11.9 1.084 1.084 1.084 1.084 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1039.249, 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=349.259, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=283.387, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.749, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.363, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.508, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.983, 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 0.018 0.021 102.536 102.537 qs_energies 1 2.0 0.000 0.000 102.209 102.211 mp2_main 1 3.0 0.000 0.000 95.564 95.566 mp2_gpw_main 1 4.0 0.000 0.000 93.869 93.871 rpa_ri_compute_en 1 5.0 0.000 0.000 86.519 86.521 rpa_num_int 1 6.0 0.001 0.001 86.510 86.512 compute_mat_P_omega 1 7.0 0.002 0.002 68.626 68.628 dbt_total 2336 9.6 0.021 0.022 68.387 68.388 compute_mat_P_omega_contract 10 8.0 5.348 5.463 68.306 68.317 dbt_contract 787 11.0 0.048 0.048 45.421 45.422 dbt_tas_total 1149 12.2 0.141 0.142 35.390 35.390 dbt_tas_multiply 807 12.1 0.003 0.003 34.701 34.701 dbt_tas_dbm 807 14.1 0.006 0.006 27.229 27.229 dbm_multiply 807 16.1 25.915 26.134 25.915 26.134 compute_mat_P_omega_calc_M_occ 250 9.0 5.397 5.509 23.892 23.892 dbt_copy 1107 10.7 0.068 0.068 23.227 23.463 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.664 17.954 dbt_reshape 594 11.8 6.481 6.684 15.792 15.877 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.104 15.104 compute_QP_energies 1 7.0 0.000 0.000 11.866 11.867 compute_self_energy_cubic_gw 1 8.0 0.129 0.134 11.866 11.866 dbt_tas_reserve_blocks_index 3266 14.3 0.673 0.688 10.088 10.213 dbm_reserve_blocks 3634 15.3 9.696 9.834 9.696 9.834 dbt_crop 1042 12.0 6.604 6.638 8.837 8.942 dbt_reserve_blocks_index 2347 13.0 0.334 0.336 8.655 8.665 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.643 8.643 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.455 8.482 mp_waitall_2 2656 15.9 7.502 7.513 7.502 7.513 dbt_tas_mm_2 251 15.0 0.003 0.003 7.371 7.371 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.339 7.339 dbt_communicate_buffer 594 12.8 0.012 0.012 6.827 6.845 scf_env_do_scf 1 3.0 0.000 0.000 6.090 6.090 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.090 6.090 contract_cubic_gw 21 9.0 0.000 0.000 5.594 5.594 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.441 5.470 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.276 5.299 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.516 4.545 multiply_cannon 30 9.1 0.008 0.008 4.321 4.347 multiply_cannon_loop 30 10.1 0.004 0.004 4.267 4.293 dbt_tas_copy 511 11.5 2.358 2.390 3.947 4.087 multiply_cannon_multrec 60 11.1 0.251 0.262 3.712 3.719 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.176 3.186 jit_kernel_multiply 17 11.6 3.148 3.159 3.148 3.159 qs_scf_new_mos 17 5.0 0.000 0.000 3.064 3.093 get_2c_integrals 1 6.0 0.000 0.000 2.822 2.822 mp_sync 8688 11.6 2.563 2.658 2.563 2.658 trace_sigma_gw 21 9.0 0.376 0.383 2.643 2.643 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.518 2.518 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.518 2.518 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.226 0.232 2.329 2.510 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.486 2.487 rebuild_ks_matrix 17 6.0 0.000 0.000 2.479 2.480 build_3c_integrals 5 6.0 1.515 1.532 2.178 2.359 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.355 2.358 dbm_copy 1614 15.1 2.319 2.322 2.319 2.322 dbt_split_copyback 70 10.6 0.884 0.886 2.173 2.189 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.107 2.108 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=102.536, 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=46.338, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.915, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.696, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.502, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.604, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.481, 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 0.020 0.020 197.523 197.523 qs_forces 1 2.0 0.000 0.000 197.063 197.063 rebuild_ks_matrix 7 6.6 0.000 0.000 193.058 193.058 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 193.058 193.058 hfx_ks_matrix 7 8.6 0.000 0.000 189.122 189.130 dbt_total 849 11.0 0.009 0.009 140.740 140.741 hfx_ri_update_ks 7 9.6 0.000 0.000 106.849 106.849 hfx_ri_update_ks_Pmat 7 10.6 21.999 22.093 106.844 106.844 qs_energies 1 3.0 0.000 0.000 102.001 102.001 scf_env_do_scf 1 4.0 0.000 0.000 100.083 100.083 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.040 98.040 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 95.026 95.026 hfx_ri_update_forces 1 7.0 1.122 1.131 82.270 82.278 dbt_contract 207 12.4 0.051 0.052 80.210 80.210 dbt_tas_total 369 13.4 0.079 0.080 66.036 66.036 dbt_tas_multiply 216 13.5 0.001 0.001 63.168 63.169 dbt_copy 423 11.8 0.045 0.046 55.948 55.968 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.356 54.356 dbt_tas_dbm 216 15.5 0.002 0.002 49.277 49.277 hfx_ri_forces_Pmat_3c 1 8.0 3.351 3.454 47.392 47.400 dbm_multiply 216 17.5 46.211 46.337 46.211 46.337 init_scf_loop 2 5.0 0.000 0.000 45.726 45.726 dbt_reshape 175 13.2 18.575 18.806 42.496 42.595 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.217 30.217 precalc_derivatives 1 8.0 1.894 1.917 28.569 28.569 mp_waitall_2 1022 16.5 22.093 22.198 22.093 22.198 dbt_tas_mm_2 91 16.5 0.001 0.001 20.629 20.629 dbt_tas_reserve_blocks_index 1323 15.4 1.780 1.781 18.299 18.550 dbt_communicate_buffer 175 14.2 0.004 0.005 18.198 18.377 dbm_reserve_blocks 1491 16.3 17.146 17.392 17.146 17.392 dbt_crop 372 13.7 13.077 13.109 16.871 16.898 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.245 16.245 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.515 15.597 build_3c_derivatives 3 9.0 2.377 2.442 15.252 15.254 dbt_reserve_blocks_index 889 14.5 0.651 0.654 14.839 15.028 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.984 14.984 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.550 14.745 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.284 14.284 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.704 10.843 dbt_tas_copy 248 12.5 4.270 4.278 8.134 8.212 mp_sync 2901 12.8 6.538 7.162 6.538 7.162 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.374 5.374 dbt_tas_replicate 168 15.1 2.311 2.324 5.028 5.116 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.657 4.658 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.660 1.666 4.387 4.393 dbt_tas_reserve_blocks_templat 266 13.6 0.104 0.104 3.929 3.994 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 3.913 3.986 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=197.523, 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=71.499, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.211, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.093, 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=21.999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.575, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.146, 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 0.011 106.902 106.902 qs_energies 1 2.0 0.000 0.000 106.703 106.703 mp2_main 1 3.0 0.000 0.000 99.462 99.462 mp2_gpw_main 1 4.0 0.001 0.001 99.034 99.035 mp2_ri_gpw_compute_in 1 5.0 0.583 0.590 53.460 53.491 mp2_ri_gpw_compute_en 1 5.0 0.108 0.110 45.510 45.542 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.017 45.115 45.141 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.162 13.285 42.695 42.696 dbcsr_multiply_generic 2666 8.0 0.178 0.184 23.838 24.078 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.919 23.159 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.767 0.778 16.742 16.811 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.322 16.548 local_gemm 1040 8.0 15.974 16.033 15.974 16.033 make_m2s 5332 9.0 0.062 0.062 13.587 13.821 make_images 5332 10.0 2.324 2.335 13.383 13.615 multiply_cannon 2666 9.0 0.436 0.439 9.525 10.011 hybrid_alltoall_any 6683 11.6 9.046 9.249 9.332 9.537 make_images_data 5332 11.0 0.079 0.083 9.253 9.463 multiply_cannon_loop 2666 10.0 0.218 0.221 8.211 8.629 integrate_v_rspace 1338 8.0 1.066 1.083 7.797 7.842 get_2c_integrals 1 6.0 0.005 0.005 7.752 7.760 collocate_function 1328 8.0 5.559 5.609 7.447 7.606 fft_wrap_pw1pw2 26668 10.4 0.152 0.157 7.414 7.541 compute_2c_integrals 1 7.0 0.007 0.008 7.171 7.171 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.849 6.987 mp2_eri_2c_integrate_gpw 1 9.0 2.169 2.254 6.835 6.964 mp2_ri_gpw_compute_en_comm 221 7.0 1.111 1.122 6.171 6.381 scf_env_do_scf 1 3.0 0.000 0.000 6.269 6.271 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.269 6.270 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.725 3.768 5.624 5.654 mp2_ri_gpw_compute_en_ener 1040 7.0 5.444 5.454 5.444 5.454 grid_integrate_task_list 1338 9.0 5.379 5.399 5.379 5.399 qs_scf_new_mos 10 5.0 0.000 0.000 4.584 4.587 multiply_cannon_multrec 2676 11.0 2.007 2.421 4.159 4.577 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.026 4.269 4.409 mp_sendrecv_dm3 442 8.0 3.979 4.178 3.979 4.178 pw_gpu_r3dc1d_3d 13282 12.2 3.522 3.646 3.522 3.646 eigensolver 11 5.8 0.002 0.002 3.266 3.268 potential_pw2rs 2666 10.0 0.107 0.110 2.651 2.682 pw_gpu_c1dr3d_3d 13280 12.7 2.599 2.606 2.599 2.606 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.588 2.589 cp_fm_diag_elpa_base 11 7.8 2.497 2.516 2.587 2.587 replicate_iaK_2intgroup 1 6.0 2.225 2.236 2.368 2.379 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.339 2.345 fill_local_i_aL 884 7.5 2.257 2.265 2.257 2.265 collocate_single_gaussian 1328 10.0 0.104 0.108 2.213 2.232 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.153 2.166 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.112 2.146 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.902, 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=57.717, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.974, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.162, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.046, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.559, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.444, 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 0.078 208.751 208.751 qs_energies 1 2.0 0.000 0.000 207.574 207.575 scf_env_do_scf 1 3.0 0.000 0.000 193.941 193.941 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 193.941 193.941 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.833 105.918 rebuild_ks_matrix 15 6.0 0.000 0.000 105.620 105.705 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.620 105.705 qs_vxc_create 15 8.0 0.103 0.108 62.418 62.429 qs_scf_new_mos 15 5.0 0.001 0.001 56.119 56.208 fft_wrap_pw1pw2 1086 10.0 0.029 0.030 54.680 54.780 calculate_dispersion_nonloc 15 9.0 11.164 11.167 53.455 53.456 eigensolver 15 6.0 0.002 0.003 45.950 46.031 sum_up_and_integrate 15 8.0 0.001 0.001 41.621 41.713 integrate_v_rspace 15 9.0 0.047 0.048 41.595 41.686 grid_integrate_task_list 15 10.0 34.029 34.113 34.029 34.113 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.381 29.382 calculate_rho_elec 16 6.0 0.185 0.186 29.381 29.382 pw_gpu_c1dr3d_3d_ps 585 12.1 5.751 5.758 28.348 28.352 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.168 28.270 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.171 28.176 cp_fm_diag_elpa_base 15 8.0 26.319 26.914 28.166 28.166 pw_gpu_r3dc1d_3d_ps 501 11.9 5.619 5.800 26.296 26.392 grid_collocate_task_list 16 7.0 17.354 17.379 17.354 17.379 cp_fm_cholesky_restore 45 7.0 15.850 16.591 15.850 16.591 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.912 13.979 density_rs2pw 16 7.0 0.002 0.002 11.824 11.841 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.243 10.243 vdW_energy 15 10.0 9.840 9.949 9.840 9.949 mp_alltoall_z22v 1086 14.0 9.740 9.788 9.740 9.788 pw_gpu_ffc 585 13.1 9.220 9.269 9.220 9.269 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.953 8.976 xc_vxc_pw_create 15 9.0 0.189 0.189 8.860 8.865 pw_gpu_cff 501 12.9 8.636 8.638 8.636 8.638 potential_pw2rs 15 10.0 0.007 0.007 7.519 7.525 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.965 7.054 pw_gpu_sf 585 13.1 7.019 7.035 7.019 7.035 pw_gpu_fg 501 12.9 6.628 6.683 6.628 6.683 x_to_yz 585 13.1 1.065 1.066 6.323 6.398 dbcsr_complete_redistribute 46 8.3 1.773 1.821 5.979 6.046 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.694 5.696 yz_to_x 501 12.9 0.875 0.876 5.357 5.385 xc_pw_derive 90 11.0 0.001 0.001 5.159 5.169 xc_rho_set_and_dset_create 15 10.0 0.135 0.137 5.136 5.146 cp_fm_uplo_to_full 30 8.0 3.773 5.022 3.773 5.022 build_core_ppnl 1 5.0 4.966 5.006 4.966 5.006 gspace_mixing 14 5.0 0.136 0.136 4.236 4.236 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=208.751, 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=104.035, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.029, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.319, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.354, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.85, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.164, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 1.977 1.982 166.873 166.873 qs_energies 1 2.0 0.000 0.000 164.815 164.815 ls_scf 1 3.0 0.000 0.000 157.828 157.830 ls_scf_main 1 4.0 0.000 0.001 145.631 145.633 density_matrix_trs4 5 5.0 0.004 0.004 116.579 116.615 dbcsr_multiply_generic 95 6.2 0.169 0.169 101.197 101.217 multiply_cannon 95 7.2 2.291 2.596 72.087 72.811 multiply_cannon_loop 95 8.2 0.175 0.175 60.540 61.208 multiply_cannon_multrec 190 9.2 46.630 47.059 52.086 52.519 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.102 27.146 make_m2s 190 7.2 0.015 0.015 24.334 24.414 make_images 190 8.2 5.349 5.480 23.770 23.849 matrix_ls_to_qs 5 6.0 0.000 0.000 17.851 17.888 dbcsr_complete_redistribute 11 7.5 10.811 10.870 15.256 15.278 matrix_decluster 5 7.0 0.000 0.000 13.873 13.892 arnoldi_extremal 6 6.2 0.000 0.000 11.894 11.898 arnoldi_normal_ev 6 7.2 0.005 0.005 11.893 11.897 build_subspace 12 8.2 0.032 0.032 11.645 11.645 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.324 11.333 rebuild_ks_matrix 6 7.2 0.000 0.000 10.977 10.982 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.977 10.982 build_dftb_coulomb 6 9.2 0.827 0.836 10.668 10.672 dbcsr_matrix_vector_mult 310 9.0 0.079 0.079 10.546 10.557 ls_scf_init_scf 1 4.0 0.000 0.000 10.412 10.416 make_images_data 190 9.2 0.007 0.007 10.065 10.213 dbcsr_matrix_vector_mult_local 310 10.0 10.049 10.060 10.052 10.063 hybrid_alltoall_any 201 10.0 6.672 6.790 9.676 9.802 tb_ewald_overlap 6 10.2 9.429 9.536 9.429 9.536 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.296 8.303 calculate_norms 380 9.2 7.843 8.102 7.843 8.102 dbcsr_finalize 277 7.6 0.095 0.098 7.774 7.909 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.513 7.515 dbcsr_merge_all 247 8.6 1.575 1.755 7.157 7.275 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.925 6.926 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.318 6.356 build_neighbor_lists_sab_tbe 1 5.0 6.140 6.177 6.140 6.177 setup_rec_index_2d 190 8.2 5.169 5.200 5.169 5.200 dbcsr_copy 443 8.0 0.947 0.948 4.937 4.994 dbcsr_special_finalize 285 9.2 0.005 0.005 4.821 4.830 dbcsr_add_d 130 6.0 0.001 0.001 4.563 4.752 dbcsr_add_anytype 130 7.0 1.915 1.927 4.562 4.751 dbcsr_sort_indices 643 10.1 4.612 4.613 4.612 4.613 dbcsr_mm_accdrv_process 8119 10.0 0.434 0.495 4.364 4.384 dbcsr_dot 66 6.3 3.906 3.913 4.183 4.343 dbcsr_data_new 3509 9.3 4.000 4.256 4.000 4.256 dbcsr_copy_into_existing 5 8.0 3.978 4.034 3.978 4.034 dbcsr_mm_accdrv_process_sort 8119 11.0 3.869 3.888 3.869 3.888 tree_to_linear_d 11 10.5 3.559 3.568 3.559 3.568 mp_waitall_1 2666 10.6 3.377 3.425 3.377 3.425 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=166.873, 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=82.11099999999999, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.63, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.811, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.049, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.429, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.843, 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 49.134 49.134 lib_test 1 2.0 0.000 0.000 49.128 49.128 dbcsr_run_tests 3 3.0 0.000 0.000 49.127 49.127 test_multiplies_multiproc 3 4.0 0.001 0.001 37.970 38.141 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.290 29.295 multiply_cannon 9 6.0 0.103 0.188 19.274 19.688 multiply_cannon_loop 9 7.0 0.003 0.003 17.828 18.125 multiply_cannon_multrec 18 8.0 9.496 9.765 16.640 16.949 dbcsr_make_random_matrix 9 4.0 7.744 7.891 11.020 11.193 dbcsr_finalize 27 5.7 0.001 0.001 7.443 7.473 dbcsr_merge_all 18 6.5 3.689 3.691 7.335 7.364 dbcsr_mm_accdrv_process 8199 9.0 0.911 1.048 6.930 6.977 dbcsr_redistribute 9 5.0 3.578 3.610 6.016 6.039 make_m2s 18 6.0 0.001 0.001 5.143 5.149 make_images 18 7.0 0.364 0.374 5.108 5.113 dbcsr_mm_accdrv_process_sort 8199 10.0 4.744 4.768 4.744 4.768 make_images_data 18 8.0 0.001 0.001 3.031 3.050 hybrid_alltoall_any 18 9.0 2.501 2.520 2.985 3.002 mp_alltoall_d11v 27 6.0 2.159 2.180 2.159 2.180 tree_to_linear_d 9 7.0 1.875 1.896 1.875 1.896 dbcsr_data_copy_aa2 18 7.5 1.633 1.641 1.633 1.641 jit_kernel_multiply 7 10.0 1.274 1.434 1.274 1.434 dbcsr_data_release 507 7.7 1.391 1.397 1.391 1.397 dbcsr_data_new 354 7.4 1.071 1.109 1.071 1.109 dbcsr_checksum 6 5.0 1.024 1.031 1.036 1.036 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.134, 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=19.883, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.496, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.744, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.744, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.689, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.578, 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 0.044 0.044 213.065 213.066 qs_mol_dyn_low 1 2.0 0.005 0.005 211.433 211.467 qs_forces 6 3.8 0.001 0.001 130.581 130.581 qs_energies 6 4.8 0.000 0.000 123.148 123.148 scf_env_do_scf 6 5.8 0.000 0.000 116.239 116.239 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.940 108.940 velocity_verlet 5 3.0 0.003 0.003 102.934 102.986 rebuild_ks_matrix 119 8.1 0.001 0.001 89.950 89.953 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 89.950 89.952 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.833 84.836 fft_wrap_pw1pw2 2059 12.4 0.045 0.046 70.948 70.965 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.016 68.048 qs_vxc_create 119 10.1 0.002 0.002 56.863 56.865 xc_vxc_pw_create 119 11.1 1.559 1.570 56.861 56.862 qmmm_el_coupling 6 3.8 0.000 0.000 42.890 42.923 qmmm_elec_with_gaussian 6 4.8 0.022 0.022 42.884 42.917 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.195 41.594 xc_pw_derive 714 13.1 0.010 0.011 39.720 39.785 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.704 10.740 38.165 38.217 qmmm_elec_gaussian_low_G 6 6.8 36.080 36.326 36.080 36.326 qmmm_forces 6 3.8 0.001 0.002 34.658 34.658 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 33.670 34.279 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.282 32.881 pw_gpu_r3dc1d_3d_ps 964 14.0 9.615 9.645 32.725 32.794 xc_rho_set_and_dset_create 119 12.1 2.460 2.473 28.394 28.446 qmmm_forces_gaussian_low_G 6 6.8 26.974 27.670 26.974 27.670 xc_pw_divergence 119 12.1 0.006 0.006 26.507 26.547 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.864 24.090 calculate_rho_elec 119 8.3 1.133 1.136 23.863 24.089 mp_alltoall_z22v 2059 16.4 18.218 18.360 18.218 18.360 density_rs2pw 119 9.3 0.008 0.008 17.530 17.714 sum_up_and_integrate 119 10.1 0.005 0.005 16.420 16.450 integrate_v_rspace 119 11.1 0.023 0.023 16.232 16.263 x_to_yz 1095 15.8 2.312 2.314 12.235 12.310 dbcsr_multiply_generic 2598 12.3 0.102 0.103 11.399 11.543 potential_pw2rs 119 12.1 0.034 0.034 10.508 10.508 yz_to_x 964 15.0 1.814 1.816 10.109 10.176 multiply_cannon 2598 13.3 0.230 0.231 9.732 9.999 multiply_cannon_loop 2598 14.3 0.260 0.262 9.224 9.487 qs_ks_ddapc 119 10.1 0.003 0.003 9.417 9.425 pw_gpu_sf 1095 15.8 8.550 8.581 8.550 8.581 pw_gpu_fg 964 15.0 7.998 8.027 7.998 8.027 init_scf_loop 6 6.8 0.000 0.000 7.296 7.296 qs_scf_new_mos 113 7.2 0.001 0.001 7.028 7.032 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.027 7.031 multiply_cannon_multrec 5196 15.3 3.181 3.232 6.802 6.856 ot_scf_mini 113 9.2 0.002 0.002 6.741 6.743 pw_gpu_ffc 1095 15.8 6.658 6.719 6.658 6.719 grid_integrate_task_list 119 12.1 5.700 5.732 5.700 5.732 xc_functional_eval 238 13.1 0.003 0.003 5.408 5.443 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.308 5.406 qmmm_forces_with_gaussian_LG 6 7.8 5.308 5.406 5.308 5.406 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.114 5.268 qmmm_elec_with_gaussian_LG 6 7.8 5.114 5.268 5.114 5.268 grid_collocate_task_list 119 9.3 5.158 5.181 5.158 5.181 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.149 5.149 pw_gpu_cff 964 15.0 4.936 4.938 4.936 4.938 pw_poisson_solve 125 9.9 0.004 0.004 4.819 4.821 ot_mini 113 10.2 0.001 0.001 4.708 4.710 init_scf_run 6 5.8 0.000 0.000 4.707 4.707 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.707 4.707 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=213.065, 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=111.474, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.08, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.974, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.218, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.704, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.615, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container d04a88a0071e ---> e79d6fec58ef Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 47f5e31cdd5c ---> Removed intermediate container 47f5e31cdd5c ---> 42431eabbdae Step 47/47 : ENTRYPOINT [] ---> Running in 9b5a07c2a94b ---> Removed intermediate container 9b5a07c2a94b ---> 9490342826d9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9490342826d9 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: 2026-08-20 07:11:02+00:00