StartDate: 2026-10-23 00:06:44+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: b310db4c5fe84db8f92a03482202749a93e46abc CommitTime: 2026-10-23 02:01:41 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Reduce native Skala CUDA execution overhead (#6343) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=b310db4c5fe84db8f92a03482202749a93e46abc 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 490.5MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 9c3d619183d2: Waiting 2cd52cbb1ebe: Waiting 7f7602a82106: Waiting 6e8af4fd0a07: Waiting 5a2aba542b08: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: 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 ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> cca13ba2d765 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> b395c55cab47 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> b9b6aa0795ba Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 74f05e18c051 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> f99378f28fd6 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> d9c00dcad6cc Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e11a959390ba Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> a62d52e69e0a Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 491907bff8cc Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> cbe11f4c1d08 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 316c7a06471c Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 40c6faf57ad3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 43ca26443675 Step 34/47 : COPY ./src ./src ---> 2fba994da118 Step 35/47 : COPY ./data ./data ---> 32e947594731 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 7f9d3ccbdfcb Step 37/47 : COPY ./cmake ./cmake ---> a5b7ff2dde22 Step 38/47 : COPY ./CMakeLists.txt . ---> d44c56a77c41 Step 39/47 : COPY ./CMakePresets.json . ---> f1a5a51f011b Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 42c237cc4c82 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a0f2028a1ba8 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found CUDA Libxc (7.1.2) -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f2008-findloc -- Performing Test f2008-findloc - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LIBXC: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.8.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared;hdf5_fortran-shared - LIBXS - Package directory: /opt/cp2k-toolchain/install/libxs-930a2c4/lib/cmake/libxs - LIBXSMM - Package directory: /opt/cp2k-toolchain/install/libxsmm-3057b23/lib/cmake/libxsmm - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - SIRIUS - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Skala/FTorch - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (11.3s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a0f2028a1ba8 ---> e93f62899218 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 527ef5795ad4 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 28363d458a54 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 814f49d2755b Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in d1f30995d297 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite offload_cuda spla_gemm_offloading hdf5 libGint libwignernj ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.029 104.070 104.071 qs_mol_dyn_low 1 2.0 0.005 0.005 103.650 103.654 qs_forces 11 3.9 0.002 0.002 103.601 103.601 qs_energies 11 4.9 0.001 0.001 90.884 90.885 scf_env_do_scf 11 5.9 0.001 0.001 75.338 75.339 velocity_verlet 10 3.0 0.001 0.002 64.584 64.601 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.729 63.729 rebuild_ks_matrix 119 8.3 0.001 0.001 27.708 27.710 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.707 27.709 dbcsr_multiply_generic 2319 12.5 0.142 0.144 26.008 26.113 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.191 25.192 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.452 22.455 calculate_rho_elec 119 8.7 0.881 0.881 22.452 22.454 qs_scf_new_mos 108 7.5 0.001 0.001 21.097 21.111 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.096 21.110 ot_scf_mini 108 9.5 0.003 0.003 19.089 19.089 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.302 17.350 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.889 14.915 sum_up_and_integrate 119 10.3 0.004 0.004 14.589 14.676 integrate_v_rspace 119 11.3 0.215 0.217 14.494 14.580 multiply_cannon 2319 13.5 0.345 0.354 13.147 13.177 multiply_cannon_loop 2319 14.5 0.273 0.276 12.050 12.069 init_scf_loop 11 6.9 0.001 0.001 11.548 11.549 density_rs2pw 119 9.7 0.007 0.008 11.162 11.277 make_m2s 4638 13.5 0.043 0.043 11.117 11.120 make_images 4638 14.5 1.158 1.180 10.941 10.945 ot_mini 108 10.5 0.001 0.001 10.939 10.940 grid_collocate_task_list 119 9.7 10.375 10.469 10.375 10.469 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.399 9.633 pw_gpu_r3dc1d_3d_ps 606 13.1 2.410 2.418 8.880 8.890 pw_gpu_c1dr3d_3d_ps 595 14.2 2.284 2.297 8.394 8.451 prepare_preconditioner 11 7.9 0.000 0.000 8.263 8.268 make_preconditioner 11 8.9 0.000 0.000 8.263 8.268 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.941 7.941 grid_integrate_task_list 119 12.3 7.607 7.692 7.607 7.692 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.157 7.428 init_scf_run 11 5.9 0.000 0.000 6.962 6.962 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.962 6.962 qs_ot_get_derivative 108 11.5 0.002 0.002 6.916 6.916 potential_pw2rs 119 12.3 0.037 0.037 6.672 6.672 make_images_data 4638 15.5 0.055 0.055 6.483 6.501 multiply_cannon_multrec 4638 15.5 2.107 2.149 6.442 6.494 hybrid_alltoall_any 4638 16.5 4.833 4.841 6.258 6.276 build_core_ppl_forces 11 5.9 5.026 5.202 5.026 5.202 mp_alltoall_z22v 1201 15.6 4.368 4.371 4.368 4.371 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.138 4.201 wfi_extrapolate 11 7.9 0.001 0.001 4.039 4.039 ot_diis_step 108 11.5 0.005 0.005 4.001 4.001 dbcsr_mm_accdrv_process 9638 16.2 0.628 0.629 3.923 3.925 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.772 3.774 apply_single 119 13.6 0.001 0.001 3.771 3.774 mp_waitall_1 65419 16.9 3.728 3.767 3.728 3.767 qs_ot_get_p 119 10.4 0.001 0.001 3.598 3.600 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.422 3.443 calculate_dm_sparse 119 9.5 0.001 0.001 3.427 3.443 copy_dbcsr_to_fm 153 11.3 0.137 0.137 3.348 3.349 multiply_cannon_sync_h2d 4638 15.5 3.138 3.144 3.138 3.144 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.076 3.076 transfer_dbcsr_to_fm 11 10.9 0.026 0.028 2.946 2.947 transfer_rs2pw 487 10.6 0.008 0.009 2.679 2.847 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.836 2.836 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.791 2.792 pw_poisson_solve 119 10.3 0.003 0.003 2.726 2.729 yz_to_x 606 14.1 0.467 0.472 2.694 2.704 jit_kernel_multiply 12 16.0 2.694 2.698 2.694 2.698 x_to_yz 595 15.2 0.519 0.522 2.661 2.675 dbcsr_to_fm_plan_create 11 12.9 2.419 2.470 2.629 2.629 qs_create_task_list 11 7.9 0.000 0.000 2.535 2.623 generate_qs_task_list 11 8.9 1.155 1.173 2.535 2.622 build_kinetic_matrix_low 22 6.9 2.455 2.490 2.550 2.585 calculate_first_density_matrix 1 7.0 0.000 0.000 2.471 2.471 transfer_rs2pw_140 130 11.5 1.577 1.589 2.226 2.400 cp_fm_cholesky_invert 11 10.9 2.358 2.358 2.358 2.358 qs_ot_p2m_diag 50 11.0 0.086 0.088 2.347 2.349 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.330 2.331 pw_gpu_fg 606 14.1 2.309 2.325 2.309 2.325 dbcsr_complete_redistribute 318 12.2 0.748 0.752 1.871 2.135 dbcsr_special_finalize 6957 15.5 0.038 0.039 2.089 2.100 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.07, 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=71.86099999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.375, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.607, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.026, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.833, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.368, 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 0.029 0.031 94.824 94.825 qs_mol_dyn_low 1 2.0 0.004 0.004 94.383 94.387 qs_forces 11 3.9 0.002 0.002 94.335 94.336 qs_energies 11 4.9 0.001 0.001 81.804 81.804 scf_env_do_scf 11 5.9 0.001 0.001 65.823 65.824 velocity_verlet 10 3.0 0.001 0.002 60.444 60.459 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 54.162 54.163 rebuild_ks_matrix 107 8.3 0.001 0.001 25.200 25.201 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 25.199 25.200 dbcsr_multiply_generic 1999 12.5 0.123 0.124 23.191 23.213 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.601 22.602 qs_scf_new_mos 96 7.5 0.001 0.001 18.493 18.493 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.492 18.493 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.823 17.837 calculate_rho_elec 107 8.7 0.781 0.783 17.822 17.837 ot_scf_mini 96 9.5 0.003 0.003 16.732 16.734 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.493 15.530 sum_up_and_integrate 107 10.3 0.004 0.004 13.519 13.535 integrate_v_rspace 107 11.3 0.194 0.195 13.434 13.449 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.333 13.336 multiply_cannon 1999 13.5 0.292 0.297 11.728 11.747 init_scf_loop 11 6.9 0.001 0.001 11.600 11.600 multiply_cannon_loop 1999 14.5 0.233 0.235 10.813 10.819 density_rs2pw 107 9.7 0.006 0.007 9.981 10.105 make_m2s 3998 13.5 0.037 0.038 9.932 9.943 make_images 3998 14.5 1.028 1.037 9.775 9.787 ot_mini 96 10.5 0.001 0.001 9.639 9.640 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.228 9.426 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.832 8.832 prepare_preconditioner 11 7.9 0.000 0.000 8.329 8.338 make_preconditioner 11 8.9 0.000 0.000 8.329 8.338 pw_gpu_r3dc1d_3d_ps 546 13.1 2.163 2.174 7.959 7.974 pw_gpu_c1dr3d_3d_ps 535 14.2 2.045 2.056 7.508 7.559 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.142 7.410 grid_integrate_task_list 107 12.3 7.280 7.297 7.280 7.297 grid_collocate_task_list 107 9.7 7.031 7.132 7.031 7.132 init_scf_run 11 5.9 0.000 0.000 6.509 6.510 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.509 6.509 qs_ot_get_derivative 96 11.5 0.001 0.001 6.126 6.126 potential_pw2rs 107 12.3 0.032 0.033 5.959 5.960 multiply_cannon_multrec 3998 15.5 1.849 1.884 5.892 5.903 make_images_data 3998 15.5 0.046 0.047 5.806 5.818 hybrid_alltoall_any 3998 16.5 4.336 4.349 5.609 5.623 build_core_ppl_forces 11 5.9 4.915 5.071 4.915 5.071 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.347 4.513 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.085 4.184 mp_alltoall_z22v 1081 15.6 3.889 3.898 3.889 3.898 wfi_extrapolate 11 7.9 0.001 0.001 3.772 3.772 dbcsr_mm_accdrv_process 8494 16.1 0.857 1.135 3.691 3.706 ot_diis_step 96 11.5 0.004 0.004 3.495 3.495 qs_create_task_list 11 7.9 0.000 0.000 3.428 3.492 generate_qs_task_list 11 8.9 1.455 1.475 3.428 3.492 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.365 3.368 apply_single 107 13.6 0.001 0.001 3.365 3.368 copy_dbcsr_to_fm 147 11.2 0.137 0.138 3.302 3.302 mp_waitall_1 56411 16.9 3.240 3.258 3.240 3.258 calculate_dm_sparse 107 9.5 0.001 0.001 3.125 3.126 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.095 3.095 qs_ot_get_p 107 10.4 0.001 0.001 3.093 3.094 transfer_dbcsr_to_fm 11 10.9 0.037 0.044 2.915 2.923 multiply_cannon_sync_h2d 3998 15.5 2.836 2.856 2.836 2.856 transfer_rs2pw 439 10.6 0.007 0.007 2.469 2.690 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.649 2.651 dbcsr_to_fm_plan_create 11 12.9 2.345 2.383 2.571 2.585 jit_kernel_multiply 12 15.8 2.298 2.563 2.298 2.563 build_kinetic_matrix_low 22 6.9 2.420 2.447 2.516 2.540 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.460 2.460 pw_poisson_solve 107 10.3 0.002 0.003 2.446 2.448 yz_to_x 546 14.1 0.422 0.427 2.413 2.423 x_to_yz 535 15.2 0.464 0.465 2.362 2.370 cp_fm_cholesky_invert 11 10.9 2.334 2.334 2.334 2.334 calculate_first_density_matrix 1 7.0 0.000 0.000 2.317 2.317 transfer_rs2pw_140 118 11.5 1.415 1.422 2.069 2.296 dbcsr_complete_redistribute 306 12.1 0.744 0.775 1.945 2.204 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.195 2.198 pw_gpu_fg 546 14.1 2.056 2.085 2.056 2.085 build_core_ppl 11 7.9 1.991 2.050 1.991 2.050 qs_ot_p2m_diag 44 11.0 0.074 0.074 2.027 2.028 copy_fm_to_dbcsr 170 11.1 0.001 0.001 1.742 2.010 build_overlap_matrix_low 22 6.9 1.850 1.872 1.937 1.960 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.824, 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=67.37299999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.28, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.031, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.915, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.336, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.889, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.046 241.759 241.760 qs_mol_dyn_low 1 2.0 0.004 0.004 241.031 241.035 qs_forces 11 3.9 0.002 0.002 240.982 240.984 qs_energies 11 4.9 0.001 0.001 207.258 207.259 velocity_verlet 10 3.0 0.001 0.002 190.415 190.431 scf_env_do_scf 11 5.9 0.001 0.001 186.337 186.339 scf_env_do_scf_inner_loop 106 6.8 0.005 0.008 162.488 162.489 rebuild_ks_matrix 117 8.5 0.001 0.001 121.447 121.457 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.025 121.447 121.457 qs_ks_update_qs_env 120 7.8 0.001 0.001 107.534 107.545 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 71.305 71.355 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.633 67.682 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.147 62.159 calculate_rho_elec 117 8.9 1.221 1.222 62.146 62.158 qs_vxc_create 117 10.5 0.002 0.002 62.009 62.027 xc_vxc_pw_create 117 11.5 1.479 1.499 62.007 62.025 sum_up_and_integrate 117 10.5 0.005 0.005 44.866 44.903 integrate_v_rspace 117 11.5 0.134 0.134 44.678 44.715 grid_collocate_task_list 117 9.9 42.244 42.346 42.244 42.346 xc_pw_derive 702 13.5 0.009 0.009 39.767 39.875 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.766 10.821 38.244 38.250 xc_rho_set_and_dset_create 117 12.5 0.936 0.940 33.682 33.705 grid_integrate_task_list 117 12.5 33.396 33.440 33.396 33.440 pw_gpu_r3dc1d_3d_ps 947 14.5 9.677 9.681 33.005 33.061 xc_pw_divergence 117 12.5 0.005 0.005 26.439 26.492 init_scf_loop 14 6.8 0.001 0.001 23.802 23.802 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.041 19.395 density_rs2pw 117 9.9 0.008 0.008 18.648 18.759 mp_alltoall_z22v 2000 16.9 18.701 18.716 18.701 18.716 dbcsr_multiply_generic 2077 12.5 0.134 0.135 18.152 18.180 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.319 14.320 qs_scf_new_mos 106 7.8 0.001 0.001 13.267 13.273 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.266 13.272 x_to_yz 1053 16.2 2.622 2.624 12.625 12.649 xc_functional_eval 117 13.5 0.002 0.002 12.041 12.093 pbe_lda_eval 117 14.5 12.039 12.092 12.039 12.092 ot_scf_mini 106 9.8 0.003 0.003 11.863 11.871 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.439 11.439 potential_pw2rs 117 12.5 0.057 0.058 11.148 11.154 build_core_ppl_forces 11 5.9 10.438 10.739 10.438 10.739 yz_to_x 947 15.5 1.844 1.850 10.542 10.560 multiply_cannon 2077 13.5 0.301 0.303 9.187 9.227 init_scf_run 11 5.9 0.000 0.000 9.007 9.007 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.007 9.007 prepare_preconditioner 14 7.8 0.000 0.000 8.838 8.839 make_preconditioner 14 8.8 0.000 0.000 8.838 8.839 pw_gpu_sf 1053 16.2 8.618 8.632 8.618 8.632 multiply_cannon_loop 2077 14.5 0.238 0.239 8.202 8.252 pw_gpu_fg 947 15.5 7.907 7.953 7.907 7.953 make_m2s 4154 13.5 0.040 0.040 7.449 7.449 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.319 7.372 make_images 4154 14.5 0.998 1.006 7.273 7.274 ot_mini 106 10.8 0.001 0.001 7.149 7.158 wfi_extrapolate 11 7.9 0.001 0.001 7.015 7.015 pw_gpu_ffc 1053 16.2 6.216 6.240 6.216 6.240 build_kinetic_matrix_low 22 6.9 5.740 5.763 5.828 5.850 build_overlap_matrix_low 22 6.9 5.103 5.111 5.177 5.185 pw_gpu_cff 947 15.5 4.817 4.820 4.817 4.820 pw_poisson_solve 117 10.5 0.003 0.003 4.811 4.812 qs_ot_get_derivative 106 11.8 0.001 0.002 4.627 4.635 transfer_rs2pw 479 10.8 0.009 0.009 4.278 4.446 multiply_cannon_multrec 4154 15.5 1.785 1.789 4.304 4.307 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.106 4.252 pw_derive 1053 13.8 4.172 4.193 4.172 4.193 make_full_single_inverse 14 9.8 0.002 0.002 4.154 4.155 make_images_data 4154 15.5 0.050 0.050 3.922 3.936 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.749 3.800 transfer_rs2pw_200 128 11.7 2.577 2.606 3.555 3.729 hybrid_alltoall_any 4154 16.5 2.735 2.736 3.703 3.717 mp_waitall_1 58635 17.0 3.390 3.402 3.390 3.402 build_core_ppl 11 7.9 3.270 3.322 3.270 3.322 transfer_pw2rs 479 13.4 0.006 0.006 3.141 3.148 pw_copy 1755 13.0 2.785 2.788 2.785 2.788 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.662 2.673 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.590 2.591 dbcsr_sym_matrix_vector_mult 1269 12.5 0.033 0.033 2.548 2.549 transfer_pw2rs_200 128 14.1 1.629 1.652 2.528 2.536 ot_diis_step 106 11.8 0.005 0.005 2.505 2.505 qs_create_task_list 11 7.9 0.000 0.000 2.444 2.449 generate_qs_task_list 11 8.9 1.362 1.373 2.443 2.448 gev_build_subspace 23 11.5 0.010 0.010 2.384 2.384 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.352 2.359 apply_single 120 13.8 0.001 0.001 2.352 2.359 dbcsr_mm_accdrv_process 9444 16.2 0.777 0.778 2.236 2.238 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.214 2.229 2.219 2.234 pw_poisson_set 118 11.5 0.004 0.004 2.205 2.206 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.143 2.150 copy_dbcsr_to_fm 143 10.8 0.086 0.087 2.120 2.126 calculate_dm_sparse 117 9.7 0.001 0.001 2.091 2.095 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.900 1.902 multiply_cannon_sync_h2d 4154 15.5 1.856 1.876 1.856 1.876 pw_integral_ab_c1d_c1d_gs 117 11.5 1.801 1.801 1.819 1.822 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.761 1.762 qs_ot_get_p 120 10.5 0.001 0.001 1.713 1.726 pw_axpy 1170 12.0 1.625 1.636 1.625 1.636 dbcsr_to_fm_plan_create 14 12.8 1.449 1.482 1.585 1.585 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.483 1.483 dbcsr_complete_redistribute 309 11.8 0.541 0.549 1.331 1.478 dbcsr_special_finalize 6231 15.5 0.032 0.032 1.465 1.465 dbcsr_merge_single_wm 4154 16.5 0.129 0.131 1.356 1.357 mp_sendrecv_dv 479 12.8 1.198 1.339 1.198 1.339 cp_fm_cholesky_invert 14 10.8 1.313 1.313 1.313 1.313 calculate_rho_core 11 7.9 0.156 0.157 1.251 1.303 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.135 1.283 multiply_cannon_metrocomm1 4154 15.5 0.011 0.011 1.231 1.264 calculate_first_density_matrix 1 7.0 0.000 0.000 1.175 1.175 mp_sum_d 3821 11.6 0.606 0.983 0.606 0.983 jit_kernel_multiply 10 15.0 0.958 0.962 0.958 0.962 dbcsr_sort_data 4154 17.5 0.945 0.946 0.945 0.946 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.921 0.923 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.816 0.816 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.811 0.812 build_core_ppnl_forces 11 5.9 0.781 0.799 0.781 0.799 dbcsr_copy 7924 13.4 0.201 0.202 0.781 0.786 grid_create_task_list 11 9.9 0.758 0.777 0.758 0.777 calculate_ecore_overlap 22 5.9 0.001 0.001 0.406 0.765 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.577 0.723 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.700 0.708 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.694 0.694 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.665 0.665 cp_fm_diag_elpa_base 19 14.0 0.655 0.657 0.665 0.665 make_images_pack 4154 15.5 0.632 0.635 0.645 0.647 qs_init_subsys 1 2.0 0.001 0.001 0.639 0.639 dbcsr_finalize 4569 14.0 0.057 0.058 0.635 0.637 cp_fm_cholesky_decompose 28 10.5 0.635 0.636 0.635 0.636 qs_env_setup 1 3.0 0.000 0.000 0.629 0.630 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.629 0.630 pw_env_rebuild 1 5.0 0.000 0.000 0.629 0.630 dbcsr_dot 1125 12.2 0.550 0.550 0.617 0.620 pw_grid_setup 4 6.0 0.000 0.000 0.604 0.605 pw_grid_setup_internal 4 7.0 0.008 0.008 0.592 0.593 cp_fm_uplo_to_full 47 13.4 0.427 0.578 0.427 0.578 transfer_rs2pw_70 117 11.9 0.388 0.389 0.559 0.564 pw_zero 585 13.0 0.550 0.554 0.550 0.554 dbcsr_merge_all 4154 15.2 0.185 0.186 0.545 0.546 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.538 0.539 dbcsr_copy_into_existing 22 7.9 0.528 0.532 0.528 0.533 make_basis_sm 14 9.3 0.001 0.001 0.530 0.531 acc_transpose_blocks 4154 15.5 0.018 0.018 0.523 0.527 dbcsr_mm_accdrv_process_sort 9444 17.2 0.501 0.504 0.501 0.504 pw_grid_sort 4 8.0 0.356 0.357 0.479 0.480 transfer_pw2rs_70 117 14.5 0.313 0.313 0.476 0.477 mp_alltoall_d11v 1526 13.9 0.459 0.465 0.459 0.465 dbcsr_sort_indices 10944 16.6 0.427 0.428 0.427 0.428 mp_sum_l 6260 13.5 0.349 0.419 0.349 0.419 parallel_gemm_fm_cosma 96 8.9 0.414 0.416 0.414 0.416 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.404 0.406 calculate_ptrace_kp 234 9.5 0.001 0.001 0.404 0.405 compute_matrix_w 11 5.9 0.000 0.000 0.388 0.389 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.388 0.389 ot_scf_init 14 7.8 0.002 0.002 0.388 0.389 reorthogonalize_vectors 10 9.0 0.000 0.000 0.375 0.376 mp_alltoall_i22 504 14.0 0.196 0.341 0.196 0.341 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.218 0.218 0.335 0.336 integrate_v_core_rspace 11 7.9 0.055 0.056 0.318 0.326 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.320 0.321 pw_scale 468 12.0 0.314 0.320 0.314 0.320 dbcsr_add_d 1879 13.1 0.003 0.003 0.317 0.318 dbcsr_add_anytype 1879 14.1 0.171 0.172 0.315 0.315 distribute_tasks 11 9.9 0.308 0.314 0.308 0.314 multiply_cannon_multrec_finali 2077 16.5 0.004 0.004 0.282 0.287 setup_rec_index_2d 4154 14.5 0.282 0.283 0.282 0.283 dbcsr_mm_multrec_finalize 2077 17.5 0.020 0.021 0.278 0.283 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.265 0.268 pw_multiply_with 117 11.5 0.263 0.264 0.263 0.264 dbcsr_mm_sched_finalize 2077 18.5 0.253 0.258 0.258 0.263 dbcsr_make_untransposed_blocks 2537 13.5 0.235 0.236 0.246 0.247 acc_transpose_blocks_kernels 4154 16.5 0.053 0.053 0.244 0.246 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=241.759, 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=124.61299999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.244, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.396, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.701, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.039, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.766, 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 0.252 0.253 908.230 908.235 qs_mol_dyn_low 1 2.0 0.004 0.004 905.922 905.925 qs_forces 11 3.9 0.002 0.002 905.874 905.879 qs_energies 11 4.9 0.001 0.001 813.654 813.659 scf_env_do_scf 11 5.9 0.001 0.002 774.807 774.811 velocity_verlet 10 3.0 0.002 0.002 722.524 722.546 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 697.016 697.020 rebuild_ks_matrix 117 8.5 0.001 0.001 622.773 622.783 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 622.773 622.783 qs_ks_update_qs_env 119 7.8 0.001 0.001 546.122 546.131 fft_wrap_pw1pw2 3053 12.6 0.071 0.072 437.896 439.964 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 419.634 421.906 qs_vxc_create 117 10.5 0.002 0.003 381.331 381.347 xc_vxc_pw_create 117 11.5 4.631 4.665 381.328 381.344 xc_rho_set_and_dset_create 117 12.5 5.954 5.960 250.882 253.293 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.234 228.240 calculate_rho_elec 234 8.9 6.805 6.818 228.233 228.239 pw_gpu_r3dc1d_3d_ps 1532 14.1 121.872 122.245 218.874 221.048 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.378 120.795 218.933 219.038 xc_pw_derive 702 13.5 0.011 0.011 188.774 191.100 sum_up_and_integrate 117 10.5 0.007 0.008 187.157 187.728 integrate_v_rspace 234 11.5 0.272 0.273 186.273 186.846 density_rs2pw 234 9.9 0.019 0.020 166.492 166.838 xc_functional_eval 234 13.5 0.004 0.004 147.194 149.614 libxc_spin_unpolarized_eval 234 14.5 146.759 149.180 147.190 149.610 xc_pw_divergence 117 12.5 0.006 0.006 124.481 126.812 potential_pw2rs 234 12.5 0.287 0.289 98.292 98.642 grid_integrate_task_list 234 12.5 87.708 88.629 87.708 88.629 init_scf_loop 13 6.8 0.001 0.001 77.742 77.743 mp_alltoall_z22v 3053 16.6 76.337 77.501 76.337 77.501 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 77.061 77.064 grid_collocate_task_list 234 9.9 54.756 55.160 54.756 55.160 yz_to_x 1532 15.1 7.771 7.814 47.822 49.553 x_to_yz 1521 16.1 9.570 9.576 45.857 46.462 transfer_rs2pw 947 10.9 0.020 0.020 35.859 36.351 pw_gpu_sf 1521 16.1 32.065 32.092 32.065 32.092 pw_gpu_fg 1532 15.1 31.874 31.938 31.874 31.938 transfer_rs2pw_400 245 11.8 25.251 25.887 31.311 31.720 transfer_pw2rs 947 13.5 0.016 0.016 29.453 29.453 transfer_pw2rs_400 245 14.3 20.633 21.163 26.129 26.172 init_scf_run 11 5.9 0.000 0.000 24.854 24.854 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.853 24.854 wfi_extrapolate 11 7.9 0.002 0.002 21.275 21.275 pw_gpu_ffc 1521 16.1 20.606 20.662 20.606 20.662 dbcsr_multiply_generic 2139 12.6 0.137 0.141 18.815 19.383 pw_poisson_solve 117 10.5 0.003 0.003 17.677 17.697 pw_gpu_cff 1532 15.1 17.155 17.161 17.155 17.161 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.958 15.150 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.411 14.537 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.513 13.514 qs_scf_new_mos 106 7.8 0.001 0.001 13.396 13.399 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.395 13.398 pw_derive 1053 13.8 12.536 12.541 12.536 12.541 ot_scf_mini 106 9.8 0.003 0.003 11.985 11.990 mp_waitall_1 60839 17.0 9.017 9.559 9.017 9.559 pw_copy 2223 13.1 9.475 9.497 9.475 9.497 multiply_cannon 2139 13.6 0.305 0.305 9.267 9.303 mp_sendrecv_dv 947 12.9 7.307 8.435 7.307 8.435 prepare_preconditioner 13 7.8 0.000 0.000 8.384 8.387 make_preconditioner 13 8.8 0.000 0.000 8.384 8.387 pw_integral_ab_c1d_c1d_gs 117 11.5 7.971 8.266 8.326 8.333 multiply_cannon_loop 2139 14.6 0.248 0.249 8.274 8.320 build_core_ppl_forces 11 5.9 7.485 7.671 7.485 7.671 make_m2s 4278 13.6 0.041 0.041 7.420 7.426 make_images 4278 14.6 0.992 0.992 7.243 7.249 ot_mini 106 10.8 0.001 0.001 7.198 7.202 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.078 7.088 pw_poisson_set 118 11.5 0.006 0.006 6.936 6.956 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.080 6.160 pw_axpy 1638 11.7 6.094 6.111 6.094 6.111 calculate_rho_core 11 7.9 0.428 0.428 5.040 5.124 build_kinetic_matrix_low 22 6.9 4.896 4.897 4.975 4.976 qs_ot_get_derivative 106 11.8 0.001 0.001 4.693 4.698 build_overlap_matrix_low 22 6.9 4.469 4.474 4.540 4.545 multiply_cannon_multrec 4278 15.6 1.799 1.832 4.317 4.325 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.879 4.020 make_full_single_inverse 13 9.8 0.002 0.002 3.964 3.964 transfer_rs2pw_140 234 11.9 2.820 2.824 3.828 3.922 make_images_data 4278 15.6 0.050 0.050 3.897 3.900 hybrid_alltoall_any 4278 16.6 2.705 2.710 3.677 3.682 fft_wrap_pw1pw2_50 468 13.2 0.002 0.002 2.876 2.906 transfer_pw2rs_140 234 14.5 1.707 1.710 2.679 2.721 build_core_ppl 11 7.9 2.545 2.608 2.545 2.608 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.513 2.514 ot_diis_step 106 11.8 0.005 0.005 2.488 2.488 dbcsr_sym_matrix_vector_mult 1206 12.5 0.032 0.032 2.473 2.474 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.314 2.329 apply_single 119 13.8 0.001 0.001 2.314 2.329 gev_build_subspace 22 11.5 0.009 0.009 2.323 2.323 dbcsr_mm_accdrv_process 9536 16.3 0.558 0.790 2.242 2.261 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.247 2.251 pw_zero 702 12.6 2.220 2.239 2.220 2.239 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.134 2.150 2.139 2.155 calculate_dm_sparse 117 9.7 0.001 0.001 2.099 2.101 copy_dbcsr_to_fm 138 10.8 0.079 0.080 2.039 2.048 qs_init_subsys 1 2.0 0.001 0.001 1.964 1.964 qs_env_setup 1 3.0 0.000 0.000 1.955 1.956 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.955 1.956 pw_env_rebuild 1 5.0 0.000 0.000 1.955 1.956 multiply_cannon_sync_h2d 4278 15.6 1.854 1.909 1.854 1.909 pw_grid_setup 4 6.0 0.000 0.000 1.889 1.890 mp_sum_d 3883 11.6 1.255 1.885 1.255 1.885 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.882 1.885 qs_create_task_list 11 7.9 0.000 0.000 1.805 1.877 generate_qs_task_list 11 8.9 0.919 0.929 1.805 1.876 pw_grid_setup_internal 4 7.0 0.019 0.019 1.858 1.859 qs_ot_get_p 119 10.6 0.001 0.001 1.765 1.778 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.684 1.685 mp_sum_l 6446 13.6 0.963 1.567 0.963 1.567 pw_grid_sort 4 8.0 1.129 1.132 1.529 1.533 dbcsr_to_fm_plan_create 13 12.8 1.377 1.417 1.505 1.509 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.470 1.473 dbcsr_special_finalize 6417 15.6 0.034 0.036 1.457 1.462 dbcsr_complete_redistribute 299 11.7 0.526 0.527 1.288 1.430 jit_kernel_multiply 13 15.1 1.173 1.387 1.173 1.387 dbcsr_merge_single_wm 4278 16.6 0.126 0.127 1.345 1.348 integrate_v_core_rspace 11 7.9 0.121 0.121 1.300 1.303 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.277 1.283 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.090 1.229 cp_fm_cholesky_invert 13 10.8 1.226 1.226 1.226 1.226 calculate_first_density_matrix 1 7.0 0.000 0.000 1.188 1.188 pw_scale 585 11.9 1.090 1.099 1.090 1.099 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.905 0.951 dbcsr_sort_data 4278 17.6 0.938 0.941 0.938 0.941 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.921 0.922 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=908.23, 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=355.17600000000004, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=146.759, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=121.872, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.378, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.708, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.337, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.026 87.635 87.635 qs_energies 1 2.0 0.001 0.001 86.302 86.303 scf_env_do_scf 1 3.0 0.000 0.000 85.327 85.328 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 85.327 85.327 qs_scf_new_mos_kp 10 5.0 0.000 0.000 82.833 82.903 do_general_diag_kp 10 6.0 33.973 33.982 82.832 82.903 cp_cfm_geeig_local 14928 7.0 30.812 30.895 30.812 30.895 kpoint_density_transform 10 7.0 0.014 0.015 16.567 16.571 kpoint_density_transform_regul 10 8.0 0.152 0.156 16.540 16.540 kp_density_fft 10 9.0 1.882 1.897 13.034 13.034 k_grid_to_cell_fft 910 10.0 2.534 2.562 9.213 9.250 fft3d_s 28881 11.0 6.654 6.662 6.680 6.689 mp_alltoall_z11v 910 10.0 1.938 1.990 1.938 1.990 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.847 1.917 rebuild_ks_matrix 10 6.0 0.000 0.000 1.716 1.786 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.716 1.786 copy_fm_to_dbcsr 8860 9.0 0.048 0.048 1.741 1.753 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=87.635, 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=11.724000000000004, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.973, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.812, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.654, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.534, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.938, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.022 100.107 100.107 qs_energies 1 2.0 0.000 0.000 99.775 99.780 mp2_main 1 3.0 0.000 0.000 93.183 93.188 mp2_gpw_main 1 4.0 0.000 0.000 91.508 91.513 rpa_ri_compute_en 1 5.0 0.000 0.000 85.634 85.639 rpa_num_int 1 6.0 0.001 0.001 85.625 85.630 dbt_total 2336 9.6 0.020 0.020 68.451 68.451 compute_mat_P_omega 1 7.0 0.001 0.002 67.869 67.871 compute_mat_P_omega_contract 10 8.0 5.196 5.237 67.567 67.568 dbt_contract 787 11.0 0.045 0.045 46.156 46.156 dbt_tas_total 1149 12.2 0.129 0.131 36.104 36.104 dbt_tas_multiply 807 12.1 0.003 0.003 35.416 35.417 dbt_tas_dbm 807 14.1 0.006 0.006 27.463 27.463 dbm_multiply 807 16.1 26.240 26.677 26.240 26.677 compute_mat_P_omega_calc_M_occ 250 9.0 5.189 5.248 23.987 23.988 dbt_copy 1107 10.7 0.065 0.066 22.480 22.739 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.796 18.299 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.167 15.167 dbt_reshape 594 11.8 6.721 6.748 14.816 14.921 compute_QP_energies 1 7.0 0.000 0.000 12.155 12.155 compute_self_energy_cubic_gw 1 8.0 0.120 0.121 12.155 12.155 dbt_tas_reserve_blocks_index 3266 14.3 0.648 0.651 10.287 10.529 dbm_reserve_blocks 3634 15.3 9.920 10.164 9.920 10.164 dbt_crop 1042 12.0 6.642 6.718 8.855 8.979 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.832 8.832 dbt_reserve_blocks_index 2347 13.0 0.323 0.326 8.689 8.710 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.490 8.491 dbt_tas_mm_2 251 15.0 0.003 0.003 7.544 7.544 contract_cubic_gw 21 9.0 0.000 0.000 6.083 6.083 scf_env_do_scf 1 3.0 0.000 0.000 6.035 6.035 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.035 6.035 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.864 5.864 exchange_matrix_buffers 595 12.8 2.568 2.591 5.610 5.615 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.913 4.941 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 4.773 4.792 dbt_tas_copy 511 11.5 2.449 2.516 4.196 4.522 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.470 4.519 multiply_cannon 30 9.1 0.013 0.015 4.279 4.325 multiply_cannon_loop 30 10.1 0.004 0.005 4.225 4.272 multiply_cannon_multrec 60 11.1 0.240 0.242 3.679 3.691 qs_scf_new_mos 17 5.0 0.000 0.000 3.136 3.175 mp_waitall_1 1493 13.0 3.152 3.168 3.152 3.168 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.163 3.168 jit_kernel_multiply 17 11.6 3.134 3.140 3.134 3.140 mp_sync 8688 11.6 2.601 3.058 2.601 3.058 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.213 0.218 2.357 2.519 trace_sigma_gw 21 9.0 0.355 0.356 2.517 2.517 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.501 2.507 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.388 2.394 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.365 2.365 dbm_copy 1614 15.1 2.354 2.361 2.354 2.361 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.331 2.332 rebuild_ks_matrix 17 6.0 0.000 0.000 2.327 2.327 build_3c_integrals 5 6.0 1.493 1.518 2.091 2.253 dbt_split_copyback 70 10.6 0.872 0.887 2.142 2.157 dbt_tas_reserve_blocks_templat 551 12.6 0.063 0.063 1.802 2.062 compute_W_cubic_GW 10 7.0 0.001 0.001 2.000 2.003 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=100.107, 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=45.388, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.24, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.92, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.721, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.642, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=5.196, 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 0.023 190.846 190.849 qs_forces 1 2.0 0.000 0.000 190.421 190.423 rebuild_ks_matrix 7 6.6 0.000 0.000 186.497 186.499 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 186.497 186.499 hfx_ks_matrix 7 8.6 0.000 0.000 182.757 182.759 dbt_total 849 11.0 0.008 0.009 136.136 136.137 hfx_ri_update_ks 7 9.6 0.000 0.000 102.925 102.926 hfx_ri_update_ks_Pmat 7 10.6 21.265 21.274 102.922 102.923 qs_energies 1 3.0 0.000 0.000 97.918 97.919 scf_env_do_scf 1 4.0 0.000 0.000 96.060 96.061 qs_ks_update_qs_env 8 6.0 0.000 0.000 94.046 94.047 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 92.454 92.455 dbt_contract 207 12.4 0.047 0.048 79.903 79.905 hfx_ri_update_forces 1 7.0 1.050 1.052 79.830 79.831 dbt_tas_total 369 13.4 0.073 0.073 65.899 65.900 dbt_tas_multiply 216 13.5 0.001 0.001 63.114 63.114 dbt_copy 423 11.8 0.043 0.044 51.622 52.268 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 51.849 51.850 dbt_tas_dbm 216 15.5 0.002 0.002 49.166 49.166 hfx_ri_forces_Pmat_3c 1 8.0 3.391 3.422 47.636 47.669 dbm_multiply 216 17.5 46.266 46.268 46.266 46.268 init_scf_loop 2 5.0 0.000 0.000 44.209 44.210 dbt_reshape 175 13.2 18.132 18.276 38.981 39.237 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.535 29.535 precalc_derivatives 1 8.0 1.815 1.830 26.122 26.123 dbt_tas_mm_2 91 16.5 0.001 0.001 20.259 20.259 dbt_tas_reserve_blocks_index 1323 15.4 1.649 1.659 17.141 17.422 dbt_crop 372 13.7 13.025 13.131 16.772 16.838 dbm_reserve_blocks 1491 16.3 16.112 16.382 16.112 16.382 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.827 15.827 exchange_matrix_buffers 175 14.2 9.656 9.776 15.455 15.457 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.394 15.427 dbt_reserve_blocks_index 889 14.5 0.648 0.667 14.100 14.166 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.103 14.103 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.947 13.947 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.813 13.873 build_3c_derivatives 3 9.0 2.261 2.273 13.765 13.765 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.132 11.243 dbt_tas_copy 248 12.5 4.010 4.116 7.456 7.752 mp_sync 2901 12.8 6.065 6.817 6.065 6.817 mp_waitall_1 4680 15.2 5.909 6.026 5.909 6.026 dbt_tas_replicate 168 15.1 2.327 2.392 5.174 5.222 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.163 5.163 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.442 4.444 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.611 1.621 4.195 4.205 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.045 4.059 mp_waitall_2 672 17.2 4.035 4.049 4.035 4.049 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=190.846, 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=76.046, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.266, 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=21.265, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.132, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.112, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=13.025, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 101.384 101.384 qs_energies 1 2.0 0.000 0.000 101.199 101.199 mp2_main 1 3.0 0.000 0.000 94.171 94.171 mp2_gpw_main 1 4.0 0.001 0.001 93.677 93.678 mp2_ri_gpw_compute_in 1 5.0 0.551 0.551 49.994 50.005 mp2_ri_gpw_compute_en 1 5.0 0.092 0.092 43.621 43.630 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 41.703 41.715 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.747 12.807 41.025 41.026 dbcsr_multiply_generic 2666 8.0 0.146 0.148 21.938 22.241 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.014 21.032 21.335 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.705 0.709 16.400 16.426 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.017 15.686 16.043 local_gemm 1040 8.0 15.695 15.717 15.695 15.717 make_m2s 5332 9.0 0.051 0.052 12.209 12.391 make_images 5332 10.0 2.165 2.186 12.028 12.213 multiply_cannon 2666 9.0 0.392 0.397 9.090 9.578 multiply_cannon_loop 2666 10.0 0.197 0.205 7.997 8.478 make_images_data 5332 11.0 0.063 0.063 8.225 8.404 hybrid_alltoall_any 5332 12.0 8.042 8.219 8.065 8.243 fft_wrap_pw1pw2 26668 10.4 0.147 0.155 7.786 8.092 get_2c_integrals 1 6.0 0.004 0.005 7.729 7.738 integrate_v_rspace 1338 8.0 0.614 0.615 7.495 7.570 collocate_function 1328 8.0 4.845 4.869 7.029 7.327 compute_2c_integrals 1 7.0 0.008 0.008 7.154 7.154 compute_2c_integrals_loop_lm 1 8.0 0.021 0.021 6.891 6.970 mp2_eri_2c_integrate_gpw 1 9.0 2.173 2.202 6.870 6.948 scf_env_do_scf 1 3.0 0.000 0.000 6.113 6.114 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.113 6.114 mp2_ri_gpw_compute_en_comm 221 7.0 1.019 1.031 5.832 5.935 grid_integrate_task_list 1338 9.0 5.536 5.615 5.536 5.615 fft_wrap_pw1pw2_20 10647 11.4 0.020 0.021 4.635 4.962 mp2_ri_gpw_compute_en_ener 1040 7.0 4.869 4.877 4.869 4.877 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.295 3.310 4.744 4.786 multiply_cannon_multrec 2676 11.0 2.124 2.598 4.212 4.706 qs_scf_new_mos 10 5.0 0.000 0.000 4.441 4.447 pw_gpu_r3dc1d_3d 13282 12.2 3.887 4.205 3.887 4.205 mp_sendrecv_dm3 442 8.0 3.780 3.902 3.780 3.902 eigensolver 11 5.8 0.001 0.002 3.332 3.335 potential_pw2rs 2666 10.0 0.098 0.100 2.671 2.734 pw_gpu_c1dr3d_3d 13280 12.7 2.662 2.663 2.662 2.663 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.656 2.657 cp_fm_diag_elpa_base 11 7.8 2.570 2.588 2.655 2.655 fill_local_i_aL 884 7.5 2.210 2.267 2.210 2.267 collocate_single_gaussian 1328 10.0 0.095 0.098 2.239 2.262 replicate_iaK_2intgroup 1 6.0 2.082 2.084 2.223 2.223 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.020 2.192 2.203 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.131 2.198 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=101.384, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=54.495000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.695, 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=12.747, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.042, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.536, 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=4.869, 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 0.091 0.096 179.277 179.278 qs_energies 1 2.0 0.000 0.000 178.148 178.151 scf_env_do_scf 1 3.0 0.000 0.000 164.913 164.913 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 164.913 164.913 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.209 85.231 rebuild_ks_matrix 15 6.0 0.000 0.000 85.082 85.104 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 85.082 85.104 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 53.883 53.890 qs_scf_new_mos 15 5.0 0.001 0.001 50.150 50.175 eigensolver 15 6.0 0.002 0.002 45.309 45.389 qs_vxc_create 15 8.0 0.131 0.151 41.873 41.874 sum_up_and_integrate 15 8.0 0.001 0.001 41.651 41.674 integrate_v_rspace 15 9.0 0.032 0.032 41.624 41.647 grid_integrate_task_list 15 10.0 34.335 34.356 34.335 34.356 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.255 29.255 calculate_rho_elec 16 6.0 0.179 0.179 29.255 29.255 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.698 27.702 cp_fm_diag_elpa_base 15 8.0 25.907 26.471 27.692 27.692 fft_wrap_pw1pw2_150 735 11.9 0.004 0.005 27.257 27.270 calculate_vxc_nlvdw 15 9.0 1.059 1.073 27.142 27.148 pw_gpu_r3dc1d_3d_ps 516 12.6 6.108 6.147 26.974 26.979 pw_gpu_c1dr3d_3d_ps 555 12.7 5.518 5.554 26.876 26.879 grid_collocate_task_list 16 7.0 17.546 17.552 17.546 17.552 cp_fm_cholesky_restore 45 7.0 15.766 16.473 15.766 16.473 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.695 14.711 vdW_theta_forward 15 10.0 0.607 0.612 12.191 12.193 density_rs2pw 16 7.0 0.001 0.001 11.518 11.520 vdW_theta_inverse 15 10.0 0.419 0.419 9.705 9.705 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.702 9.702 mp_alltoall_z22v 1071 14.6 9.207 9.329 9.207 9.329 pw_gpu_ffc 555 13.7 8.805 8.816 8.805 8.816 pw_gpu_cff 516 13.6 8.597 8.621 8.597 8.621 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.396 8.449 xc_vxc_pw_create 15 9.0 0.180 0.182 7.933 7.935 potential_pw2rs 15 10.0 0.007 0.007 7.258 7.259 pw_gpu_fg 516 13.6 6.847 6.847 6.847 6.847 pw_gpu_sf 555 13.7 6.812 6.820 6.812 6.820 x_to_yz 555 13.7 0.948 0.956 5.709 5.762 yz_to_x 516 13.6 0.918 0.922 5.364 5.422 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.375 5.376 xc_pw_derive 90 11.0 0.001 0.001 5.111 5.115 prepare_nlvdw_density 15 9.0 0.069 0.069 4.998 4.999 cp_fm_uplo_to_full 30 8.0 3.628 4.814 3.628 4.814 build_core_ppnl 1 5.0 4.734 4.776 4.734 4.776 xc_rho_set_and_dset_create 15 10.0 0.131 0.132 4.338 4.345 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.577 3.599 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=179.277, 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=76.51599999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.335, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.907, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.546, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.766, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.207, 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 2.015 2.066 157.809 157.811 qs_energies 1 2.0 0.000 0.000 155.654 155.656 ls_scf 1 3.0 0.000 0.000 148.488 148.491 ls_scf_main 1 4.0 0.000 0.001 137.264 137.266 density_matrix_trs4 5 5.0 0.003 0.003 108.406 108.427 dbcsr_multiply_generic 95 6.2 0.159 0.162 96.074 96.076 multiply_cannon 95 7.2 1.530 2.042 67.235 67.324 multiply_cannon_loop 95 8.2 0.169 0.170 56.390 56.437 multiply_cannon_multrec 190 9.2 42.614 42.818 47.821 47.969 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.941 26.960 make_m2s 190 7.2 0.015 0.015 24.455 24.481 make_images 190 8.2 5.464 5.501 23.923 23.953 matrix_ls_to_qs 5 6.0 0.000 0.000 17.585 17.881 dbcsr_complete_redistribute 11 7.5 10.684 10.926 15.115 15.339 matrix_decluster 5 7.0 0.000 0.000 13.757 13.982 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.183 11.461 arnoldi_extremal 6 6.2 0.000 0.000 11.362 11.365 arnoldi_normal_ev 6 7.2 0.005 0.005 11.362 11.365 build_subspace 12 8.2 0.032 0.032 11.133 11.133 rebuild_ks_matrix 6 7.2 0.000 0.000 10.793 10.796 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.793 10.796 build_dftb_coulomb 6 9.2 0.812 0.813 10.491 10.494 dbcsr_matrix_vector_mult 310 9.0 0.072 0.074 10.127 10.193 make_images_data 190 9.2 0.006 0.006 9.902 10.046 dbcsr_matrix_vector_mult_local 310 10.0 9.618 9.686 9.622 9.690 hybrid_alltoall_any 201 10.0 6.639 6.732 9.527 9.663 ls_scf_init_scf 1 4.0 0.000 0.000 9.575 9.577 tb_ewald_overlap 6 10.2 9.181 9.507 9.181 9.507 calculate_norms 380 9.2 7.671 7.918 7.671 7.918 dbcsr_finalize 277 7.6 0.107 0.107 7.585 7.745 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.711 7.714 dbcsr_merge_all 247 8.6 1.454 1.559 6.956 7.115 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.105 7.107 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.990 6.991 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.509 6.535 build_neighbor_lists_sab_tbe 1 5.0 6.310 6.326 6.310 6.326 dbcsr_data_new 3509 9.3 4.514 5.097 4.514 5.097 dbcsr_special_finalize 285 9.2 0.005 0.005 4.810 4.859 dbcsr_copy 443 8.0 0.948 0.964 4.786 4.841 setup_rec_index_2d 190 8.2 4.779 4.820 4.779 4.820 dbcsr_sort_indices 643 10.1 4.558 4.624 4.558 4.624 dbcsr_add_d 130 6.0 0.000 0.001 4.343 4.474 dbcsr_add_anytype 130 7.0 1.822 1.827 4.343 4.474 dbcsr_mm_accdrv_process 8119 10.0 0.425 0.471 4.137 4.187 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.557 4.109 dbcsr_mm_csr_init 95 9.2 0.005 0.006 3.557 4.109 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.528 4.079 dbcsr_mm_accdrv_init 95 11.2 0.211 0.222 3.527 4.079 dbcsr_copy_into_existing 5 8.0 3.827 3.898 3.827 3.898 dbcsr_mm_accdrv_process_sort 8119 11.0 3.650 3.684 3.650 3.684 mp_waitall_1 2666 10.6 3.554 3.653 3.554 3.653 tree_to_linear_d 11 10.5 3.542 3.572 3.542 3.572 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=157.809, 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=78.041, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.614, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.684, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.618, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.181, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.671, 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 48.275 48.275 lib_test 1 2.0 0.000 0.000 48.267 48.268 dbcsr_run_tests 3 3.0 0.000 0.001 48.266 48.267 test_multiplies_multiproc 3 4.0 0.001 0.001 37.489 37.546 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.857 28.859 multiply_cannon 9 6.0 0.183 0.350 18.926 19.370 multiply_cannon_loop 9 7.0 0.003 0.003 17.543 17.883 multiply_cannon_multrec 18 8.0 9.492 9.751 16.330 16.652 dbcsr_make_random_matrix 9 4.0 7.440 7.498 10.650 10.706 dbcsr_finalize 27 5.7 0.001 0.001 7.328 7.362 dbcsr_merge_all 18 6.5 3.641 3.679 7.213 7.251 dbcsr_mm_accdrv_process 8199 9.0 1.119 1.292 6.629 6.702 dbcsr_redistribute 9 5.0 3.568 3.592 6.035 6.064 make_m2s 18 6.0 0.001 0.001 5.064 5.070 make_images 18 7.0 0.375 0.379 5.029 5.035 dbcsr_mm_accdrv_process_sort 8199 10.0 4.562 4.571 4.562 4.571 make_images_data 18 8.0 0.001 0.001 2.975 2.986 hybrid_alltoall_any 18 9.0 2.451 2.454 2.935 2.947 mp_alltoall_d11v 27 6.0 2.174 2.203 2.174 2.203 tree_to_linear_d 9 7.0 1.827 1.831 1.827 1.831 dbcsr_data_copy_aa2 18 7.5 1.611 1.615 1.611 1.615 dbcsr_data_release 507 7.7 1.386 1.389 1.386 1.389 jit_kernel_multiply 6 10.0 0.947 1.186 0.947 1.186 dbcsr_data_new 354 7.4 0.963 1.072 0.963 1.072 dbcsr_checksum 6 5.0 1.032 1.042 1.042 1.042 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.275, 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=19.571999999999996, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.492, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.44, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.562, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.641, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.568, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.048 212.110 212.110 qs_mol_dyn_low 1 2.0 0.004 0.004 210.590 210.625 qs_forces 6 3.8 0.001 0.001 131.697 131.698 qs_energies 6 4.8 0.001 0.001 124.071 124.072 scf_env_do_scf 6 5.8 0.000 0.000 117.264 117.265 scf_env_do_scf_inner_loop 113 6.2 0.005 0.007 110.011 110.011 velocity_verlet 5 3.0 0.003 0.003 101.895 101.947 rebuild_ks_matrix 119 8.1 0.000 0.001 90.888 90.890 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 90.887 90.890 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.767 85.770 fft_wrap_pw1pw2 2059 12.4 0.041 0.042 72.288 72.338 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.371 69.542 qs_vxc_create 119 10.1 0.002 0.002 57.606 57.607 xc_vxc_pw_create 119 11.1 1.524 1.524 57.604 57.605 qmmm_el_coupling 6 3.8 0.000 0.000 41.985 41.996 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 41.979 41.990 xc_pw_derive 714 13.1 0.008 0.009 40.506 40.591 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.270 40.305 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.482 10.496 38.748 38.812 qmmm_elec_gaussian_low_G 6 6.8 35.473 35.552 35.473 35.552 qmmm_forces 6 3.8 0.001 0.001 34.093 34.093 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 33.114 33.660 pw_gpu_r3dc1d_3d_ps 964 14.0 9.523 9.547 33.487 33.602 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.684 32.230 xc_rho_set_and_dset_create 119 12.1 2.458 2.458 28.581 28.587 xc_pw_divergence 119 12.1 0.005 0.005 27.092 27.100 qmmm_forces_gaussian_low_G 6 6.8 26.518 27.065 26.518 27.065 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.960 24.183 calculate_rho_elec 119 8.3 1.095 1.096 23.959 24.182 mp_alltoall_z22v 2059 16.4 18.318 18.635 18.318 18.635 density_rs2pw 119 9.3 0.007 0.007 17.642 17.827 sum_up_and_integrate 119 10.1 0.004 0.004 16.571 16.573 integrate_v_rspace 119 11.1 0.018 0.019 16.395 16.399 x_to_yz 1095 15.8 2.385 2.387 12.300 12.425 dbcsr_multiply_generic 2616 12.3 0.095 0.096 11.074 11.246 potential_pw2rs 119 12.1 0.033 0.033 10.625 10.627 yz_to_x 964 15.0 1.784 1.790 10.186 10.369 multiply_cannon 2616 13.3 0.219 0.219 9.456 9.711 qs_ks_ddapc 119 10.1 0.002 0.002 9.432 9.454 multiply_cannon_loop 2616 14.3 0.259 0.260 8.974 9.226 pw_gpu_sf 1095 15.8 8.986 8.991 8.986 8.991 pw_gpu_fg 964 15.0 8.557 8.829 8.557 8.829 init_scf_loop 6 6.8 0.000 0.000 7.250 7.250 qs_scf_new_mos 113 7.2 0.001 0.001 7.081 7.085 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.081 7.084 pw_gpu_ffc 1095 15.8 6.963 7.016 6.963 7.016 ot_scf_mini 113 9.2 0.002 0.002 6.794 6.794 multiply_cannon_multrec 5232 15.3 3.213 3.257 6.598 6.628 grid_integrate_task_list 119 12.1 5.751 5.753 5.751 5.753 xc_functional_eval 238 13.1 0.003 0.003 5.232 5.234 grid_collocate_task_list 119 9.3 5.180 5.209 5.180 5.209 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.166 5.168 qmmm_forces_with_gaussian_LG 6 7.8 5.166 5.168 5.166 5.168 pw_gpu_cff 964 15.0 5.155 5.158 5.155 5.158 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.154 5.154 pw_poisson_solve 125 9.9 0.003 0.003 4.874 4.878 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.797 4.841 qmmm_elec_with_gaussian_LG 6 7.8 4.797 4.841 4.797 4.841 ot_mini 113 10.2 0.001 0.001 4.704 4.707 init_scf_run 6 5.8 0.000 0.000 4.460 4.460 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.459 4.459 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.11, 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=111.79600000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.473, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.518, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.318, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.482, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.523, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container d1f30995d297 ---> 5adf4ab64f48 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in ed68f055eecb ---> Removed intermediate container ed68f055eecb ---> 235b767aa978 Step 47/47 : ENTRYPOINT [] ---> Running in d33f1991a44b ---> Removed intermediate container d33f1991a44b ---> db6579d9a4da [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built db6579d9a4da Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-10-23 01:09:25+00:00