StartDate: 2026-10-16 00:07:11+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: e08e82d5ec8fd4b32cdfd48f616907523a658ede CommitTime: 2026-10-15 23:59:35 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix antisymmetric SOC image reconstruction (#6288) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=e08e82d5ec8fd4b32cdfd48f616907523a658ede 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 501.5MB 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 02cb0e091e33: Waiting 2cd52cbb1ebe: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 9c3d619183d2: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 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 ---> 0d297e1749a8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c81c7f0e015c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6659df760a22 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9703d115b973 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b05c7eefce00 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7effed603161 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e29222c7da2f Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c1069124d6a9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ca57f5849f15 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 0726ddb72bb1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 4cafecef8d33 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> b821b9394ef3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 3b1488feed59 Step 34/47 : COPY ./src ./src ---> 1733c42fb309 Step 35/47 : COPY ./data ./data ---> 4ad484f135c9 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 52354ce50522 Step 37/47 : COPY ./cmake ./cmake ---> cbab387322a4 Step 38/47 : COPY ./CMakeLists.txt . ---> a0e7c3e836ef Step 39/47 : COPY ./CMakePresets.json . ---> 96f81f7d8e67 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> e2cd8f636c54 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 3c16cf152180 ==================== 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 -- 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.so (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 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-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - 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 - 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) - 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 (13.5s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 3c16cf152180 ---> 25e1fd304ecc Step 42/47 : COPY ./benchmarks ./benchmarks ---> 93c684419341 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 5c78d77d124d Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 71d62632ce0d Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 3bf142b179ff ============== 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 sirius offload_cuda spla_gemm_offloading libvdwxc 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 0.031 0.033 102.897 102.897 qs_mol_dyn_low 1 2.0 0.005 0.005 102.457 102.460 qs_forces 11 3.9 0.002 0.002 102.407 102.407 qs_energies 11 4.9 0.001 0.002 89.694 89.698 scf_env_do_scf 11 5.9 0.001 0.001 74.289 74.290 velocity_verlet 10 3.0 0.001 0.002 63.942 63.960 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 62.835 62.835 rebuild_ks_matrix 119 8.3 0.001 0.001 27.202 27.203 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.202 27.202 dbcsr_multiply_generic 2319 12.5 0.151 0.154 25.786 25.868 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.732 24.733 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.086 22.098 calculate_rho_elec 119 8.7 0.886 0.891 22.085 22.098 qs_scf_new_mos 108 7.5 0.001 0.001 20.961 20.969 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.960 20.968 ot_scf_mini 108 9.5 0.003 0.003 19.008 19.009 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 16.721 16.751 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.406 14.407 sum_up_and_integrate 119 10.3 0.004 0.004 14.331 14.401 integrate_v_rspace 119 11.3 0.214 0.215 14.236 14.307 multiply_cannon 2319 13.5 0.345 0.348 12.972 12.980 multiply_cannon_loop 2319 14.5 0.275 0.280 11.834 11.843 init_scf_loop 11 6.9 0.001 0.001 11.393 11.393 make_m2s 4638 13.5 0.046 0.046 11.101 11.124 density_rs2pw 119 9.7 0.008 0.008 10.850 10.972 make_images 4638 14.5 1.180 1.195 10.917 10.938 ot_mini 108 10.5 0.001 0.001 10.906 10.907 grid_collocate_task_list 119 9.7 10.317 10.409 10.317 10.409 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.538 9.674 pw_gpu_r3dc1d_3d_ps 606 13.1 2.342 2.363 8.586 8.600 prepare_preconditioner 11 7.9 0.000 0.000 8.157 8.158 make_preconditioner 11 8.9 0.000 0.000 8.157 8.158 pw_gpu_c1dr3d_3d_ps 595 14.2 2.222 2.241 8.106 8.149 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.940 7.940 grid_integrate_task_list 119 12.3 7.564 7.635 7.564 7.635 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.101 7.368 qs_ot_get_derivative 108 11.5 0.002 0.002 6.918 6.919 init_scf_run 11 5.9 0.000 0.000 6.830 6.830 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.829 6.829 make_images_data 4638 15.5 0.059 0.060 6.480 6.503 potential_pw2rs 119 12.3 0.035 0.036 6.458 6.459 multiply_cannon_multrec 4638 15.5 2.093 2.093 6.365 6.368 hybrid_alltoall_any 4638 16.5 4.842 4.885 6.251 6.272 build_core_ppl_forces 11 5.9 5.060 5.190 5.060 5.190 mp_alltoall_z22v 1201 15.6 4.230 4.276 4.230 4.276 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.149 4.182 wfi_extrapolate 11 7.9 0.001 0.001 3.990 3.990 ot_diis_step 108 11.5 0.006 0.006 3.968 3.968 dbcsr_mm_accdrv_process 9638 16.2 0.925 0.946 3.881 3.894 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.743 3.744 apply_single 119 13.6 0.001 0.001 3.743 3.744 mp_waitall_1 65419 16.9 3.633 3.662 3.633 3.662 qs_ot_get_p 119 10.4 0.001 0.002 3.558 3.559 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.426 3.456 calculate_dm_sparse 119 9.5 0.001 0.001 3.392 3.403 copy_dbcsr_to_fm 153 11.3 0.141 0.142 3.335 3.335 multiply_cannon_sync_h2d 4638 15.5 3.065 3.078 3.065 3.078 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.034 3.034 transfer_dbcsr_to_fm 11 10.9 0.025 0.026 2.925 2.925 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.845 2.845 transfer_rs2pw 487 10.6 0.008 0.008 2.606 2.746 pw_poisson_solve 119 10.3 0.003 0.003 2.665 2.673 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.668 2.669 qs_create_task_list 11 7.9 0.000 0.000 2.579 2.640 generate_qs_task_list 11 8.9 1.194 1.207 2.579 2.639 yz_to_x 606 14.1 0.463 0.466 2.617 2.634 dbcsr_to_fm_plan_create 11 12.9 2.396 2.412 2.611 2.614 build_kinetic_matrix_low 22 6.9 2.513 2.513 2.610 2.610 x_to_yz 595 15.2 0.498 0.502 2.574 2.595 calculate_first_density_matrix 1 7.0 0.000 0.000 2.379 2.379 jit_kernel_multiply 11 15.7 2.346 2.352 2.346 2.352 transfer_rs2pw_140 130 11.5 1.545 1.566 2.166 2.320 cp_fm_cholesky_invert 11 10.9 2.303 2.303 2.303 2.303 qs_ot_p2m_diag 50 11.0 0.088 0.090 2.293 2.295 pw_gpu_fg 606 14.1 2.213 2.238 2.213 2.238 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.211 2.211 dbcsr_complete_redistribute 318 12.2 0.695 0.704 1.818 2.080 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.897, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=70.88400000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.317, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.564, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.06, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.842, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.23, 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 0.030 0.032 94.938 94.938 qs_mol_dyn_low 1 2.0 0.005 0.005 94.487 94.491 qs_forces 11 3.9 0.002 0.002 94.438 94.438 qs_energies 11 4.9 0.001 0.001 81.738 81.738 scf_env_do_scf 11 5.9 0.001 0.001 65.642 65.642 velocity_verlet 10 3.0 0.002 0.002 60.418 60.434 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 53.922 53.922 rebuild_ks_matrix 107 8.3 0.001 0.001 24.889 24.890 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 24.888 24.890 dbcsr_multiply_generic 1999 12.5 0.133 0.134 23.400 23.424 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.349 22.351 qs_scf_new_mos 96 7.5 0.001 0.001 18.664 18.670 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.663 18.669 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.620 17.638 calculate_rho_elec 107 8.7 0.800 0.805 17.619 17.638 ot_scf_mini 96 9.5 0.003 0.003 16.918 16.919 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.151 15.175 sum_up_and_integrate 107 10.3 0.004 0.004 13.338 13.373 integrate_v_rspace 107 11.3 0.196 0.196 13.252 13.289 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.029 13.050 multiply_cannon 1999 13.5 0.311 0.314 11.844 11.855 init_scf_loop 11 6.9 0.001 0.001 11.659 11.660 multiply_cannon_loop 1999 14.5 0.242 0.245 10.880 10.884 make_m2s 3998 13.5 0.041 0.041 10.023 10.034 density_rs2pw 107 9.7 0.007 0.007 9.847 9.981 make_images 3998 14.5 1.077 1.086 9.858 9.869 ot_mini 96 10.5 0.001 0.001 9.744 9.745 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.460 9.645 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.895 8.895 prepare_preconditioner 11 7.9 0.000 0.000 8.426 8.430 make_preconditioner 11 8.9 0.000 0.000 8.426 8.430 pw_gpu_r3dc1d_3d_ps 546 13.1 2.113 2.133 7.788 7.790 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.255 7.529 pw_gpu_c1dr3d_3d_ps 535 14.2 2.004 2.022 7.337 7.363 grid_integrate_task_list 107 12.3 7.208 7.244 7.208 7.244 grid_collocate_task_list 107 9.7 6.946 7.047 6.946 7.047 init_scf_run 11 5.9 0.000 0.000 6.572 6.572 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.571 6.571 qs_ot_get_derivative 96 11.5 0.001 0.001 6.218 6.218 multiply_cannon_multrec 3998 15.5 1.852 1.863 6.033 6.055 make_images_data 3998 15.5 0.050 0.051 5.836 5.849 potential_pw2rs 107 12.3 0.032 0.033 5.847 5.849 hybrid_alltoall_any 3998 16.5 4.354 4.365 5.631 5.644 build_core_ppl_forces 11 5.9 5.068 5.226 5.068 5.226 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.326 4.466 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.155 4.207 mp_alltoall_z22v 1081 15.6 3.878 3.928 3.878 3.928 dbcsr_mm_accdrv_process 8494 16.1 0.445 0.594 3.832 3.844 wfi_extrapolate 11 7.9 0.001 0.001 3.728 3.728 qs_create_task_list 11 7.9 0.000 0.000 3.468 3.557 generate_qs_task_list 11 8.9 1.475 1.488 3.467 3.556 ot_diis_step 96 11.5 0.005 0.005 3.507 3.507 copy_dbcsr_to_fm 147 11.2 0.138 0.139 3.409 3.410 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.372 3.373 apply_single 107 13.6 0.001 0.001 3.371 3.373 mp_waitall_1 56411 16.9 3.231 3.265 3.231 3.265 calculate_dm_sparse 107 9.5 0.001 0.001 3.162 3.168 qs_ot_get_p 107 10.4 0.001 0.001 3.140 3.142 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.047 3.048 transfer_dbcsr_to_fm 11 10.9 0.043 0.056 3.023 3.035 jit_kernel_multiply 13 16.0 2.836 2.971 2.836 2.971 multiply_cannon_sync_h2d 3998 15.5 2.749 2.759 2.749 2.759 dbcsr_to_fm_plan_create 11 12.9 2.446 2.553 2.676 2.690 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.681 2.681 transfer_rs2pw 439 10.6 0.007 0.007 2.420 2.594 build_kinetic_matrix_low 22 6.9 2.435 2.463 2.532 2.560 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.509 2.510 yz_to_x 546 14.1 0.419 0.424 2.416 2.446 calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.413 pw_poisson_solve 107 10.3 0.003 0.003 2.399 2.403 x_to_yz 535 15.2 0.448 0.450 2.329 2.341 cp_fm_cholesky_invert 11 10.9 2.312 2.312 2.312 2.312 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.225 2.226 transfer_rs2pw_140 118 11.5 1.408 1.436 2.016 2.202 dbcsr_complete_redistribute 306 12.1 0.774 0.787 1.927 2.199 build_core_ppl 11 7.9 2.035 2.073 2.035 2.073 qs_ot_p2m_diag 44 11.0 0.078 0.080 2.049 2.050 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.728 2.004 pw_gpu_fg 546 14.1 1.970 1.973 1.970 1.973 build_overlap_matrix_low 22 6.9 1.870 1.871 1.961 1.962 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.938, 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=67.48400000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.208, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.946, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.068, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.354, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.878, 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 0.043 240.590 240.590 qs_mol_dyn_low 1 2.0 0.005 0.005 239.841 239.845 qs_forces 11 3.9 0.002 0.003 239.785 239.787 qs_energies 11 4.9 0.001 0.001 205.722 205.723 velocity_verlet 10 3.0 0.002 0.002 189.340 189.359 scf_env_do_scf 11 5.9 0.001 0.002 184.533 184.534 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 160.708 160.709 rebuild_ks_matrix 117 8.5 0.001 0.001 119.786 119.792 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 119.785 119.791 qs_ks_update_qs_env 120 7.8 0.001 0.001 105.989 105.993 fft_wrap_pw1pw2 2000 12.9 0.045 0.045 69.645 69.762 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 65.991 66.093 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.649 61.659 calculate_rho_elec 117 8.9 1.250 1.255 61.648 61.658 qs_vxc_create 117 10.5 0.002 0.002 60.853 60.857 xc_vxc_pw_create 117 11.5 1.491 1.498 60.851 60.854 sum_up_and_integrate 117 10.5 0.005 0.005 44.602 44.633 integrate_v_rspace 117 11.5 0.134 0.134 44.411 44.442 grid_collocate_task_list 117 9.9 42.077 42.176 42.077 42.176 xc_pw_derive 702 13.5 0.008 0.009 38.790 38.865 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.557 10.597 37.265 37.276 grid_integrate_task_list 117 12.5 33.302 33.333 33.302 33.333 xc_rho_set_and_dset_create 117 12.5 0.923 0.934 33.152 33.248 pw_gpu_r3dc1d_3d_ps 947 14.5 9.528 9.535 32.324 32.429 xc_pw_divergence 117 12.5 0.005 0.005 25.812 25.901 init_scf_loop 14 6.8 0.001 0.001 23.775 23.775 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.624 19.839 mp_alltoall_z22v 2000 16.9 18.787 18.961 18.787 18.961 density_rs2pw 117 9.9 0.009 0.009 18.298 18.406 dbcsr_multiply_generic 2077 12.5 0.146 0.149 18.257 18.291 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.213 14.214 qs_scf_new_mos 106 7.8 0.001 0.001 13.346 13.353 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.345 13.353 x_to_yz 1053 16.2 2.492 2.500 12.377 12.445 xc_functional_eval 117 13.5 0.002 0.002 12.094 12.163 pbe_lda_eval 117 14.5 12.092 12.162 12.092 12.162 ot_scf_mini 106 9.8 0.003 0.003 11.956 11.960 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.750 11.750 potential_pw2rs 117 12.5 0.057 0.057 10.974 10.975 build_core_ppl_forces 11 5.9 10.674 10.876 10.674 10.876 yz_to_x 947 15.5 1.804 1.809 10.706 10.808 multiply_cannon 2077 13.5 0.306 0.307 9.187 9.189 init_scf_run 11 5.9 0.000 0.000 8.958 8.958 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.957 8.957 prepare_preconditioner 14 7.8 0.000 0.000 8.930 8.932 make_preconditioner 14 8.8 0.000 0.000 8.930 8.932 pw_gpu_sf 1053 16.2 8.389 8.406 8.389 8.406 multiply_cannon_loop 2077 14.5 0.251 0.258 8.153 8.164 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.616 7.619 make_m2s 4154 13.5 0.044 0.044 7.560 7.578 pw_gpu_fg 947 15.5 7.449 7.451 7.449 7.451 make_images 4154 14.5 1.012 1.019 7.376 7.392 ot_mini 106 10.8 0.001 0.001 7.210 7.214 wfi_extrapolate 11 7.9 0.001 0.002 6.966 6.966 build_kinetic_matrix_low 22 6.9 6.081 6.099 6.171 6.188 pw_gpu_ffc 1053 16.2 5.924 5.924 5.924 5.924 build_overlap_matrix_low 22 6.9 5.229 5.256 5.304 5.332 pw_poisson_solve 117 10.5 0.003 0.003 4.691 4.701 qs_ot_get_derivative 106 11.8 0.002 0.002 4.690 4.694 pw_gpu_cff 947 15.5 4.577 4.591 4.577 4.591 transfer_rs2pw 479 10.8 0.009 0.010 4.309 4.418 multiply_cannon_multrec 4154 15.5 1.775 1.820 4.269 4.289 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.117 4.266 make_full_single_inverse 14 9.8 0.002 0.002 4.241 4.243 pw_derive 1053 13.8 4.032 4.047 4.032 4.047 make_images_data 4154 15.5 0.057 0.058 3.985 4.009 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.779 3.782 hybrid_alltoall_any 4154 16.5 2.758 2.767 3.753 3.775 transfer_rs2pw_200 128 11.7 2.602 2.654 3.575 3.694 mp_waitall_1 58635 17.0 3.456 3.534 3.456 3.534 build_core_ppl 11 7.9 3.399 3.421 3.399 3.421 transfer_pw2rs 479 13.4 0.006 0.006 3.107 3.113 pw_copy 1755 13.0 2.667 2.685 2.667 2.685 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.669 2.669 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.665 2.667 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.629 2.632 transfer_pw2rs_200 128 14.1 1.598 1.615 2.494 2.504 ot_diis_step 106 11.8 0.005 0.005 2.503 2.503 gev_build_subspace 23 11.5 0.010 0.011 2.464 2.464 qs_create_task_list 11 7.9 0.000 0.000 2.450 2.452 generate_qs_task_list 11 8.9 1.376 1.386 2.450 2.451 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.348 2.354 apply_single 120 13.8 0.001 0.001 2.347 2.353 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.243 2.279 2.248 2.285 dbcsr_mm_accdrv_process 9444 16.2 0.665 1.016 2.223 2.244 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.173 2.175 pw_poisson_set 118 11.5 0.004 0.004 2.105 2.115 calculate_dm_sparse 117 9.7 0.001 0.001 2.086 2.091 copy_dbcsr_to_fm 143 10.8 0.087 0.087 2.084 2.091 multiply_cannon_sync_h2d 4154 15.5 1.789 1.913 1.789 1.913 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.883 1.886 pw_integral_ab_c1d_c1d_gs 117 11.5 1.808 1.817 1.835 1.843 qs_ot_get_p 120 10.5 0.001 0.001 1.734 1.738 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.713 1.713 pw_axpy 1170 12.0 1.585 1.592 1.585 1.592 dbcsr_to_fm_plan_create 14 12.8 1.407 1.439 1.532 1.534 dbcsr_complete_redistribute 309 11.8 0.539 0.541 1.343 1.489 dbcsr_special_finalize 6231 15.5 0.035 0.036 1.464 1.471 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.453 1.453 jit_kernel_multiply 13 15.1 1.047 1.384 1.047 1.384 multiply_cannon_metrocomm1 4154 15.5 0.012 0.013 1.264 1.378 dbcsr_merge_single_wm 4154 16.5 0.132 0.133 1.350 1.355 cp_fm_cholesky_invert 14 10.8 1.344 1.344 1.344 1.344 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.141 1.288 calculate_rho_core 11 7.9 0.157 0.159 1.278 1.283 mp_sendrecv_dv 479 12.8 1.205 1.261 1.205 1.261 calculate_first_density_matrix 1 7.0 0.000 0.000 1.164 1.164 dbcsr_sort_data 4154 17.5 0.943 0.947 0.943 0.947 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.939 0.940 dbcsr_copy 7924 13.4 0.201 0.202 0.814 0.829 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.826 0.826 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.819 0.820 build_core_ppnl_forces 11 5.9 0.787 0.805 0.787 0.805 grid_create_task_list 11 9.9 0.748 0.753 0.748 0.753 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.572 0.721 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.703 0.703 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.687 0.697 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.674 0.674 cp_fm_diag_elpa_base 19 14.0 0.663 0.666 0.673 0.673 qs_init_subsys 1 2.0 0.001 0.001 0.660 0.660 cp_fm_cholesky_decompose 28 10.5 0.659 0.659 0.659 0.659 make_images_pack 4154 15.5 0.640 0.642 0.654 0.656 qs_env_setup 1 3.0 0.000 0.000 0.652 0.653 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.652 0.653 pw_env_rebuild 1 5.0 0.000 0.000 0.652 0.653 dbcsr_dot 1125 12.2 0.557 0.566 0.629 0.639 dbcsr_finalize 4569 14.0 0.059 0.060 0.625 0.632 pw_grid_setup 4 6.0 0.000 0.000 0.625 0.626 pw_grid_setup_internal 4 7.0 0.007 0.007 0.612 0.613 mp_sum_d 3821 11.6 0.450 0.608 0.450 0.608 cp_fm_uplo_to_full 47 13.4 0.433 0.587 0.433 0.587 transfer_rs2pw_70 117 11.9 0.388 0.389 0.569 0.578 dbcsr_copy_into_existing 22 7.9 0.556 0.570 0.556 0.570 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.559 0.559 make_basis_sm 14 9.3 0.001 0.001 0.542 0.543 acc_transpose_blocks 4154 15.5 0.022 0.023 0.528 0.540 dbcsr_merge_all 4154 15.2 0.177 0.177 0.531 0.536 pw_zero 585 13.0 0.531 0.533 0.531 0.533 dbcsr_mm_accdrv_process_sort 9444 17.2 0.511 0.518 0.511 0.518 pw_grid_sort 4 8.0 0.354 0.360 0.487 0.496 transfer_pw2rs_70 117 14.5 0.307 0.308 0.475 0.478 mp_alltoall_d11v 1526 13.9 0.471 0.472 0.471 0.472 calculate_ecore_overlap 22 5.9 0.001 0.001 0.240 0.455 dbcsr_sort_indices 10944 16.6 0.423 0.426 0.423 0.426 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.415 0.417 calculate_ptrace_kp 234 9.5 0.001 0.001 0.414 0.416 parallel_gemm_fm_cosma 96 8.9 0.414 0.416 0.414 0.416 ot_scf_init 14 7.8 0.002 0.002 0.403 0.404 compute_matrix_w 11 5.9 0.000 0.000 0.395 0.395 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.395 0.395 reorthogonalize_vectors 10 9.0 0.000 0.000 0.381 0.382 mp_sum_l 6260 13.5 0.349 0.356 0.349 0.356 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.219 0.221 0.342 0.346 mp_alltoall_i22 504 14.0 0.203 0.339 0.203 0.339 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.334 dbcsr_add_d 1879 13.1 0.003 0.003 0.323 0.326 integrate_v_core_rspace 11 7.9 0.056 0.056 0.316 0.325 dbcsr_add_anytype 1879 14.1 0.171 0.174 0.320 0.322 distribute_tasks 11 9.9 0.309 0.313 0.309 0.313 pw_scale 468 12.0 0.300 0.304 0.300 0.304 setup_rec_index_2d 4154 14.5 0.298 0.303 0.298 0.303 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.271 0.275 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.023 0.266 0.270 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.258 0.265 pw_multiply_with 117 11.5 0.251 0.254 0.251 0.254 acc_transpose_blocks_sync 12462 16.5 0.244 0.253 0.244 0.253 dbcsr_mm_sched_finalize 2077 18.5 0.240 0.242 0.245 0.247 dbcsr_make_untransposed_blocks 2537 13.5 0.229 0.231 0.241 0.243 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=240.59, 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=123.658, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.077, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.302, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.787, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.092, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=10.674, 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 0.249 0.250 904.642 904.643 qs_mol_dyn_low 1 2.0 0.004 0.004 902.358 902.361 qs_forces 11 3.9 0.002 0.002 902.308 902.308 qs_energies 11 4.9 0.001 0.001 808.818 808.818 scf_env_do_scf 11 5.9 0.001 0.002 770.170 770.171 velocity_verlet 10 3.0 0.002 0.002 719.216 719.234 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 692.083 692.083 rebuild_ks_matrix 117 8.5 0.001 0.001 619.481 619.488 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 619.480 619.487 qs_ks_update_qs_env 119 7.8 0.001 0.001 541.957 541.960 fft_wrap_pw1pw2 3053 12.6 0.070 0.071 434.771 434.929 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 416.909 417.010 qs_vxc_create 117 10.5 0.003 0.003 378.567 378.594 xc_vxc_pw_create 117 11.5 4.758 4.785 378.564 378.592 xc_rho_set_and_dset_create 117 12.5 6.038 6.040 249.688 249.699 qs_rho_update_rho_low 117 7.9 0.001 0.001 227.366 227.367 calculate_rho_elec 234 8.9 6.891 6.897 227.364 227.366 pw_gpu_c1dr3d_3d_ps 1521 15.1 121.963 122.120 217.974 218.100 pw_gpu_r3dc1d_3d_ps 1532 14.1 123.478 123.521 216.709 216.742 sum_up_and_integrate 117 10.5 0.008 0.008 186.853 187.295 xc_pw_derive 702 13.5 0.011 0.011 186.499 186.566 integrate_v_rspace 234 11.5 0.268 0.271 186.003 186.443 density_rs2pw 234 9.9 0.020 0.021 165.922 166.358 xc_functional_eval 234 13.5 0.004 0.004 146.626 146.631 libxc_spin_unpolarized_eval 234 14.5 146.187 146.196 146.622 146.627 xc_pw_divergence 117 12.5 0.006 0.006 122.651 122.775 potential_pw2rs 234 12.5 0.281 0.284 97.988 98.150 grid_integrate_task_list 234 12.5 87.745 88.345 87.745 88.345 init_scf_loop 13 6.8 0.001 0.001 78.037 78.037 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 77.941 77.944 mp_alltoall_z22v 3053 16.6 73.978 74.058 73.978 74.058 grid_collocate_task_list 234 9.9 54.386 54.796 54.386 54.796 yz_to_x 1532 15.1 7.591 7.629 45.407 45.435 x_to_yz 1521 16.1 9.010 9.015 45.171 45.181 transfer_rs2pw 947 10.9 0.020 0.020 36.057 36.540 transfer_rs2pw_400 245 11.8 25.575 25.594 31.527 32.000 pw_gpu_sf 1521 16.1 30.892 30.932 30.892 30.932 pw_gpu_fg 1532 15.1 30.452 30.483 30.452 30.483 transfer_pw2rs 947 13.5 0.016 0.016 29.638 29.638 transfer_pw2rs_400 245 14.3 20.940 21.116 26.359 26.369 init_scf_run 11 5.9 0.000 0.000 24.634 24.634 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.634 24.634 wfi_extrapolate 11 7.9 0.002 0.002 21.120 21.120 pw_gpu_ffc 1521 16.1 19.922 19.924 19.922 19.924 dbcsr_multiply_generic 2139 12.6 0.146 0.148 18.703 19.170 pw_poisson_solve 117 10.5 0.003 0.003 17.611 17.618 pw_gpu_cff 1532 15.1 17.224 17.230 17.224 17.230 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.336 15.531 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.037 14.122 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.538 13.538 qs_scf_new_mos 106 7.8 0.001 0.001 13.439 13.445 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.438 13.444 pw_derive 1053 13.8 12.109 12.127 12.109 12.127 ot_scf_mini 106 9.8 0.003 0.003 12.047 12.050 multiply_cannon 2139 13.6 0.315 0.316 9.244 9.290 mp_waitall_1 60839 17.0 8.926 9.098 8.926 9.098 pw_copy 2223 13.1 9.083 9.098 9.083 9.098 pw_integral_ab_c1d_c1d_gs 117 11.5 8.176 8.211 8.586 8.594 prepare_preconditioner 13 7.8 0.000 0.000 8.577 8.581 make_preconditioner 13 8.8 0.000 0.000 8.577 8.581 multiply_cannon_loop 2139 14.6 0.255 0.255 8.202 8.237 build_core_ppl_forces 11 5.9 7.603 7.783 7.603 7.783 mp_sendrecv_dv 947 12.9 7.204 7.642 7.204 7.642 make_m2s 4278 13.6 0.044 0.045 7.487 7.500 make_images 4278 14.6 1.017 1.021 7.302 7.316 ot_mini 106 10.8 0.001 0.001 7.252 7.256 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.982 7.056 pw_poisson_set 118 11.5 0.006 0.006 6.679 6.686 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.161 6.233 pw_axpy 1638 11.7 5.898 5.932 5.898 5.932 build_kinetic_matrix_low 22 6.9 5.166 5.185 5.249 5.269 calculate_rho_core 11 7.9 0.420 0.421 4.996 5.075 qs_ot_get_derivative 106 11.8 0.002 0.002 4.745 4.749 build_overlap_matrix_low 22 6.9 4.511 4.535 4.582 4.606 multiply_cannon_multrec 4278 15.6 1.831 1.841 4.310 4.331 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.963 4.102 make_full_single_inverse 13 9.8 0.002 0.002 4.063 4.063 make_images_data 4278 15.6 0.055 0.055 3.928 3.935 transfer_rs2pw_140 234 11.9 2.807 2.833 3.813 3.835 hybrid_alltoall_any 4278 16.6 2.712 2.717 3.700 3.707 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.862 2.896 transfer_pw2rs_140 234 14.5 1.678 1.679 2.649 2.660 build_core_ppl 11 7.9 2.548 2.584 2.548 2.584 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.572 2.573 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.035 2.533 2.534 ot_diis_step 106 11.8 0.005 0.005 2.491 2.491 gev_build_subspace 22 11.5 0.010 0.010 2.374 2.374 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.310 2.324 apply_single 119 13.8 0.001 0.001 2.310 2.323 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.285 2.289 dbcsr_mm_accdrv_process 9536 16.3 0.786 0.967 2.209 2.218 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.164 2.165 2.170 2.170 pw_zero 702 12.6 2.151 2.155 2.151 2.155 calculate_dm_sparse 117 9.7 0.001 0.001 2.072 2.077 copy_dbcsr_to_fm 138 10.8 0.082 0.083 2.064 2.067 qs_init_subsys 1 2.0 0.001 0.001 1.946 1.946 qs_env_setup 1 3.0 0.000 0.000 1.938 1.939 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.938 1.939 pw_env_rebuild 1 5.0 0.000 0.000 1.937 1.939 pw_grid_setup 4 6.0 0.000 0.000 1.875 1.876 multiply_cannon_sync_h2d 4278 15.6 1.799 1.857 1.799 1.857 pw_grid_setup_internal 4 7.0 0.019 0.020 1.844 1.845 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.842 1.844 qs_ot_get_p 119 10.6 0.001 0.001 1.764 1.773 qs_create_task_list 11 7.9 0.000 0.000 1.755 1.765 generate_qs_task_list 11 8.9 0.898 0.900 1.754 1.765 mp_sum_d 3883 11.6 1.440 1.733 1.440 1.733 transfer_dbcsr_to_fm 13 10.8 0.001 0.002 1.703 1.704 pw_grid_sort 4 8.0 1.127 1.128 1.523 1.523 dbcsr_to_fm_plan_create 13 12.8 1.370 1.423 1.509 1.519 dbcsr_special_finalize 6417 15.6 0.034 0.035 1.442 1.444 dbcsr_complete_redistribute 299 11.7 0.538 0.539 1.306 1.440 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.423 1.426 dbcsr_merge_single_wm 4278 16.6 0.130 0.133 1.327 1.329 integrate_v_core_rspace 11 7.9 0.119 0.120 1.309 1.309 cp_fm_cholesky_invert 13 10.8 1.274 1.275 1.274 1.275 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.251 1.255 mp_sum_l 6446 13.6 0.818 1.247 0.818 1.247 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.104 1.243 pw_scale 585 11.9 1.125 1.130 1.125 1.130 calculate_first_density_matrix 1 7.0 0.000 0.000 1.118 1.118 jit_kernel_multiply 12 15.0 0.903 1.078 0.903 1.078 dbcsr_sort_data 4278 17.6 0.926 0.926 0.926 0.926 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.918 0.920 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=904.642, 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=351.29100000000005, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=146.187, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=123.478, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=121.963, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.745, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.978, 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 0.024 0.025 87.786 87.786 qs_energies 1 2.0 0.001 0.001 86.345 86.345 scf_env_do_scf 1 3.0 0.000 0.000 85.341 85.341 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 85.341 85.341 qs_scf_new_mos_kp 10 5.0 0.000 0.000 82.843 82.912 do_general_diag_kp 10 6.0 33.975 34.080 82.843 82.912 cp_cfm_geeig_local 15106 7.0 30.627 30.772 30.627 30.772 kpoint_density_transform 10 7.0 0.015 0.016 16.614 16.620 kpoint_density_transform_regul 10 8.0 0.151 0.158 16.585 16.586 kp_density_fft 10 9.0 1.885 1.892 13.065 13.066 k_grid_to_cell_fft 910 10.0 2.550 2.589 9.307 9.376 fft3d_s 28881 11.0 6.735 6.764 6.758 6.788 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.871 1.940 mp_alltoall_z11v 910 10.0 1.873 1.934 1.873 1.934 rebuild_ks_matrix 10 6.0 0.000 0.000 1.731 1.801 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.731 1.800 copy_fm_to_dbcsr 8860 9.0 0.047 0.049 1.754 1.767 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=87.786, 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=12.013999999999996, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=33.975, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.627, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.735, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.55, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=1.885, 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 0.021 0.023 97.275 97.275 qs_energies 1 2.0 0.000 0.000 96.936 96.940 mp2_main 1 3.0 0.000 0.000 90.417 90.422 mp2_gpw_main 1 4.0 0.000 0.000 88.760 88.765 rpa_ri_compute_en 1 5.0 0.000 0.000 82.878 82.883 rpa_num_int 1 6.0 0.001 0.001 82.869 82.874 dbt_total 2336 9.6 0.021 0.021 65.780 65.780 compute_mat_P_omega 1 7.0 0.001 0.002 65.579 65.579 compute_mat_P_omega_contract 10 8.0 5.236 5.270 65.277 65.288 dbt_contract 787 11.0 0.046 0.046 43.576 43.577 dbt_tas_total 1149 12.2 0.139 0.140 33.383 33.383 dbt_tas_multiply 807 12.1 0.003 0.004 32.693 32.694 dbt_tas_dbm 807 14.1 0.006 0.006 25.100 25.100 dbm_multiply 807 16.1 23.988 24.417 23.988 24.417 dbt_copy 1107 10.7 0.066 0.067 22.569 22.862 compute_mat_P_omega_calc_M_occ 250 9.0 5.224 5.252 22.838 22.838 dbt_tas_mm_1N 524 15.1 0.003 0.003 15.529 16.035 dbt_reshape 594 11.8 6.813 6.831 14.961 15.065 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.064 14.064 compute_QP_energies 1 7.0 0.000 0.000 11.708 11.708 compute_self_energy_cubic_gw 1 8.0 0.117 0.118 11.708 11.708 dbt_tas_reserve_blocks_index 3266 14.3 0.652 0.653 10.192 10.272 dbm_reserve_blocks 3634 15.3 9.823 9.905 9.823 9.905 dbt_crop 1042 12.0 6.682 6.789 8.929 9.097 dbt_reserve_blocks_index 2347 13.0 0.324 0.327 8.607 8.889 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.857 8.857 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.413 8.717 dbt_tas_mm_2 251 15.0 0.003 0.003 7.558 7.558 scf_env_do_scf 1 3.0 0.000 0.000 5.963 5.963 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.962 5.962 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.872 5.872 contract_cubic_gw 21 9.0 0.000 0.000 5.639 5.639 exchange_matrix_buffers 595 12.8 2.554 2.577 5.595 5.598 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.942 4.954 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 4.869 4.878 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.441 4.488 dbt_tas_copy 511 11.5 2.412 2.426 4.145 4.365 multiply_cannon 30 9.1 0.007 0.010 4.250 4.293 multiply_cannon_loop 30 10.1 0.004 0.004 4.195 4.240 multiply_cannon_multrec 60 11.1 0.240 0.241 3.652 3.665 mp_waitall_1 1493 13.0 3.141 3.152 3.141 3.152 qs_scf_new_mos 17 5.0 0.000 0.000 3.114 3.150 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.131 3.135 jit_kernel_multiply 17 11.6 3.103 3.106 3.103 3.106 trace_sigma_gw 21 9.0 0.370 0.373 2.538 2.538 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.227 0.228 2.352 2.490 mp_sync 8688 11.6 2.285 2.477 2.285 2.477 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.447 2.447 convert_to_new_pgrid 2421 14.1 0.034 0.035 2.370 2.380 dbm_copy 1614 15.1 2.335 2.345 2.335 2.345 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.330 2.331 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.298 2.299 rebuild_ks_matrix 17 6.0 0.000 0.000 2.293 2.294 build_3c_integrals 5 6.0 1.456 1.497 2.081 2.218 dbt_split_copyback 70 10.6 0.856 0.860 2.151 2.153 dbt_tas_reserve_blocks_templat 551 12.6 0.065 0.065 1.790 1.997 compute_W_cubic_GW 10 7.0 0.001 0.001 1.958 1.960 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=97.275, 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=44.733000000000004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=23.988, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.823, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.813, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.682, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=5.236, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.025 195.383 195.383 qs_forces 1 2.0 0.000 0.000 194.946 194.946 rebuild_ks_matrix 7 6.6 0.000 0.000 190.949 190.949 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 190.949 190.949 hfx_ks_matrix 7 8.6 0.000 0.000 187.265 187.273 dbt_total 849 11.0 0.009 0.009 138.599 138.599 hfx_ri_update_ks 7 9.6 0.000 0.000 105.189 105.189 hfx_ri_update_ks_Pmat 7 10.6 21.865 22.119 105.185 105.185 qs_energies 1 3.0 0.000 0.000 100.240 100.240 scf_env_do_scf 1 4.0 0.000 0.000 98.357 98.357 qs_ks_update_qs_env 8 6.0 0.000 0.000 96.289 96.290 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 94.663 94.663 hfx_ri_update_forces 1 7.0 1.046 1.048 82.074 82.082 dbt_contract 207 12.4 0.048 0.049 80.377 80.378 dbt_tas_total 369 13.4 0.077 0.079 66.399 66.399 dbt_tas_multiply 216 13.5 0.001 0.001 63.570 63.570 dbt_copy 423 11.8 0.044 0.045 53.011 53.651 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.118 53.118 dbt_tas_dbm 216 15.5 0.002 0.002 49.420 49.420 hfx_ri_forces_Pmat_3c 1 8.0 3.419 3.464 47.591 47.675 dbm_multiply 216 17.5 46.413 46.751 46.413 46.751 init_scf_loop 2 5.0 0.000 0.000 45.237 45.237 dbt_reshape 175 13.2 18.641 18.689 40.286 40.384 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.883 29.883 precalc_derivatives 1 8.0 1.813 1.830 28.188 28.188 dbt_tas_mm_2 91 16.5 0.001 0.001 20.751 20.751 dbt_tas_reserve_blocks_index 1323 15.4 1.655 1.657 17.787 17.975 dbm_reserve_blocks 1491 16.3 16.753 16.933 16.753 16.933 dbt_crop 372 13.7 12.815 12.841 16.625 16.628 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.091 16.091 build_3c_derivatives 3 9.0 2.470 2.586 16.019 16.021 exchange_matrix_buffers 175 14.2 9.900 9.992 15.895 15.915 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.299 15.721 dbt_reserve_blocks_index 889 14.5 0.620 0.621 14.609 14.781 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.540 14.540 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.323 14.498 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.047 14.047 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.795 10.887 dbt_tas_copy 248 12.5 4.106 4.234 7.673 8.159 mp_sync 2901 12.8 7.295 7.709 7.295 7.709 mp_waitall_1 4680 15.2 6.129 6.224 6.129 6.224 dbt_tas_replicate 168 15.1 2.382 2.471 5.406 5.462 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.290 5.290 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.577 4.580 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.660 1.683 4.214 4.237 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.141 4.141 mp_waitall_2 672 17.2 4.130 4.131 4.130 4.131 dbt_tas_reserve_blocks_templat 266 13.6 0.104 0.104 3.621 3.984 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=195.383, 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=78.89600000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.413, 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=21.865, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.641, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.753, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=12.815, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 100.476 100.476 qs_energies 1 2.0 0.000 0.000 100.284 100.284 mp2_main 1 3.0 0.000 0.000 93.422 93.422 mp2_gpw_main 1 4.0 0.001 0.002 92.950 92.950 mp2_ri_gpw_compute_in 1 5.0 0.548 0.549 49.558 49.601 mp2_ri_gpw_compute_en 1 5.0 0.092 0.092 43.327 43.371 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.014 41.468 41.510 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.809 12.811 40.680 40.684 dbcsr_multiply_generic 2666 8.0 0.153 0.154 21.869 21.985 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 20.979 21.095 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.725 0.726 16.105 16.159 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.347 15.494 local_gemm 1040 8.0 15.380 15.435 15.380 15.435 make_m2s 5332 9.0 0.055 0.056 12.262 12.409 make_images 5332 10.0 2.195 2.229 12.081 12.224 multiply_cannon 2666 9.0 0.397 0.402 8.951 9.217 make_images_data 5332 11.0 0.066 0.067 8.261 8.360 hybrid_alltoall_any 5332 12.0 8.071 8.169 8.094 8.192 multiply_cannon_loop 2666 10.0 0.199 0.200 7.833 8.095 fft_wrap_pw1pw2 26668 10.4 0.138 0.139 7.737 7.952 get_2c_integrals 1 6.0 0.004 0.005 7.540 7.541 integrate_v_rspace 1338 8.0 0.585 0.585 7.289 7.319 collocate_function 1328 8.0 4.935 5.043 7.017 7.130 compute_2c_integrals 1 7.0 0.007 0.008 6.976 6.977 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 6.807 6.809 mp2_eri_2c_integrate_gpw 1 9.0 1.976 1.977 6.785 6.787 scf_env_do_scf 1 3.0 0.000 0.000 5.953 5.954 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 5.952 5.954 mp2_ri_gpw_compute_en_comm 221 7.0 1.017 1.022 5.659 5.753 grid_integrate_task_list 1338 9.0 5.418 5.448 5.418 5.448 mp2_ri_gpw_compute_en_ener 1040 7.0 4.973 5.025 4.973 5.025 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.445 3.451 4.898 4.908 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.421 4.607 multiply_cannon_multrec 2676 11.0 2.107 2.357 4.173 4.431 qs_scf_new_mos 10 5.0 0.000 0.000 4.329 4.332 pw_gpu_r3dc1d_3d 13282 12.2 3.858 4.159 3.858 4.159 mp_sendrecv_dm3 442 8.0 3.638 3.720 3.638 3.720 eigensolver 11 5.8 0.001 0.001 3.221 3.225 potential_pw2rs 2666 10.0 0.097 0.098 2.690 2.798 pw_gpu_c1dr3d_3d 13280 12.7 2.688 2.776 2.688 2.776 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.550 2.551 cp_fm_diag_elpa_base 11 7.8 2.464 2.483 2.548 2.549 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.407 2.435 collocate_single_gaussian 1328 10.0 0.091 0.093 2.310 2.419 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.177 2.290 replicate_iaK_2intgroup 1 6.0 2.077 2.077 2.218 2.219 fill_local_i_aL 884 7.5 2.138 2.151 2.138 2.151 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=100.476, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=53.825, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.38, 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=12.809, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.071, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.418, 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=4.973, 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 0.096 0.105 177.425 177.425 qs_energies 1 2.0 0.000 0.000 176.318 176.319 scf_env_do_scf 1 3.0 0.000 0.000 162.898 162.898 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 162.898 162.898 qs_ks_update_qs_env 15 5.0 0.000 0.000 83.851 83.862 rebuild_ks_matrix 15 6.0 0.000 0.000 83.725 83.735 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 83.725 83.735 fft_wrap_pw1pw2 1071 10.6 0.026 0.027 53.384 53.418 qs_scf_new_mos 15 5.0 0.001 0.001 49.735 49.742 eigensolver 15 6.0 0.002 0.002 44.753 44.824 qs_vxc_create 15 8.0 0.160 0.170 41.244 41.254 sum_up_and_integrate 15 8.0 0.001 0.001 40.971 40.978 integrate_v_rspace 15 9.0 0.030 0.031 40.944 40.951 grid_integrate_task_list 15 10.0 33.683 33.693 33.683 33.693 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.014 29.014 calculate_rho_elec 16 6.0 0.179 0.180 29.013 29.014 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.174 27.179 cp_fm_diag_elpa_base 15 8.0 25.435 25.983 27.169 27.169 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 26.962 26.990 pw_gpu_r3dc1d_3d_ps 516 12.6 6.175 6.294 26.731 26.760 pw_gpu_c1dr3d_3d_ps 555 12.7 5.490 5.535 26.620 26.625 calculate_vxc_nlvdw 15 9.0 1.084 1.107 26.581 26.582 grid_collocate_task_list 16 7.0 17.289 17.315 17.289 17.315 cp_fm_cholesky_restore 45 7.0 15.776 16.472 15.776 16.472 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.507 14.559 vdW_theta_forward 15 10.0 0.592 0.594 12.035 12.060 density_rs2pw 16 7.0 0.002 0.002 11.534 11.561 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.960 9.960 vdW_theta_inverse 15 10.0 0.398 0.399 9.603 9.604 mp_alltoall_z22v 1071 14.6 9.052 9.142 9.052 9.142 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.683 8.748 pw_gpu_ffc 555 13.7 8.716 8.724 8.716 8.724 pw_gpu_cff 516 13.6 8.523 8.569 8.523 8.569 xc_vxc_pw_create 15 9.0 0.181 0.182 7.839 7.846 potential_pw2rs 15 10.0 0.007 0.007 7.230 7.233 pw_gpu_fg 516 13.6 6.729 6.746 6.729 6.746 pw_gpu_sf 555 13.7 6.709 6.721 6.709 6.721 x_to_yz 555 13.7 0.963 0.967 5.673 5.733 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.334 5.341 yz_to_x 516 13.6 0.909 0.909 5.250 5.277 xc_pw_derive 90 11.0 0.001 0.001 5.013 5.016 prepare_nlvdw_density 15 9.0 0.077 0.077 4.992 4.993 build_core_ppnl 1 5.0 4.812 4.840 4.812 4.840 cp_fm_uplo_to_full 30 8.0 3.534 4.702 3.534 4.702 xc_rho_set_and_dset_create 15 10.0 0.123 0.124 4.253 4.262 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.617 3.659 calculate_dm_sparse 15 6.0 0.018 0.018 3.528 3.616 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=177.425, 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=76.19000000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.683, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.435, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.289, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.776, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.052, 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 2.103 2.181 157.434 157.434 qs_energies 1 2.0 0.000 0.000 155.159 155.160 ls_scf 1 3.0 0.000 0.000 148.134 148.137 ls_scf_main 1 4.0 0.000 0.001 136.946 136.946 density_matrix_trs4 5 5.0 0.003 0.004 108.697 108.726 dbcsr_multiply_generic 95 6.2 0.156 0.158 96.099 96.155 multiply_cannon 95 7.2 1.950 1.974 67.584 68.110 multiply_cannon_loop 95 8.2 0.170 0.170 56.548 57.049 multiply_cannon_multrec 190 9.2 42.885 43.238 48.061 48.396 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.378 26.414 make_m2s 190 7.2 0.015 0.015 23.999 24.014 make_images 190 8.2 5.287 5.380 23.447 23.462 matrix_ls_to_qs 5 6.0 0.000 0.000 17.597 17.630 dbcsr_complete_redistribute 11 7.5 10.597 10.618 14.964 15.008 matrix_decluster 5 7.0 0.000 0.000 13.646 13.683 arnoldi_extremal 6 6.2 0.000 0.000 11.715 11.718 arnoldi_normal_ev 6 7.2 0.005 0.005 11.715 11.718 build_subspace 12 8.2 0.032 0.032 11.491 11.491 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.561 10.630 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.369 10.480 rebuild_ks_matrix 6 7.2 0.000 0.000 10.383 10.387 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.383 10.387 build_dftb_coulomb 6 9.2 0.812 0.821 10.079 10.083 make_images_data 190 9.2 0.006 0.006 10.012 10.014 dbcsr_matrix_vector_mult_local 310 10.0 9.858 9.970 9.861 9.973 hybrid_alltoall_any 201 10.0 6.561 6.563 9.629 9.631 ls_scf_init_scf 1 4.0 0.000 0.000 9.500 9.501 tb_ewald_overlap 6 10.2 9.030 9.078 9.030 9.078 calculate_norms 380 9.2 7.687 7.930 7.687 7.930 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.677 7.685 dbcsr_finalize 277 7.6 0.089 0.091 7.563 7.593 dbcsr_merge_all 247 8.6 1.494 1.532 6.964 7.010 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.965 6.966 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.947 6.950 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.419 6.422 build_neighbor_lists_sab_tbe 1 5.0 6.237 6.240 6.237 6.240 setup_rec_index_2d 190 8.2 4.972 4.982 4.972 4.982 dbcsr_copy 443 8.0 0.943 0.961 4.905 4.957 dbcsr_special_finalize 285 9.2 0.005 0.005 4.712 4.715 dbcsr_sort_indices 643 10.1 4.466 4.480 4.466 4.480 dbcsr_add_d 130 6.0 0.001 0.001 4.378 4.393 dbcsr_add_anytype 130 7.0 1.857 1.884 4.377 4.392 dbcsr_data_new 3509 9.3 4.059 4.176 4.059 4.176 dbcsr_mm_accdrv_process 8119 10.0 0.486 0.498 4.120 4.138 dbcsr_copy_into_existing 5 8.0 3.951 4.020 3.951 4.020 mp_waitall_1 2666 10.6 3.645 3.724 3.645 3.724 dbcsr_mm_accdrv_process_sort 8119 11.0 3.634 3.640 3.634 3.640 tree_to_linear_d 11 10.5 3.542 3.550 3.542 3.550 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.153 3.196 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.153 3.196 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.124 3.167 dbcsr_mm_accdrv_init 95 11.2 0.258 0.333 3.124 3.167 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=157.434, 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=77.377, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.885, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.597, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.858, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.03, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.687, 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 48.832 48.832 lib_test 1 2.0 0.000 0.000 48.824 48.824 dbcsr_run_tests 3 3.0 0.000 0.000 48.823 48.823 test_multiplies_multiproc 3 4.0 0.001 0.001 37.874 37.876 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.367 29.368 multiply_cannon 9 6.0 0.102 0.186 19.188 19.801 multiply_cannon_loop 9 7.0 0.002 0.002 17.780 18.274 multiply_cannon_multrec 18 8.0 9.495 9.969 16.636 17.123 dbcsr_make_random_matrix 9 4.0 7.596 7.603 10.817 10.819 dbcsr_finalize 27 5.7 0.001 0.001 7.396 7.398 dbcsr_merge_all 18 6.5 3.686 3.694 7.278 7.282 dbcsr_mm_accdrv_process 8199 9.0 1.482 1.557 6.929 6.932 dbcsr_redistribute 9 5.0 3.551 3.553 5.959 5.963 make_m2s 18 6.0 0.001 0.001 5.107 5.113 make_images 18 7.0 0.362 0.367 5.069 5.072 dbcsr_mm_accdrv_process_sort 8199 10.0 4.726 4.733 4.726 4.733 make_images_data 18 8.0 0.001 0.001 3.009 3.019 hybrid_alltoall_any 18 9.0 2.484 2.492 2.957 2.965 mp_alltoall_d11v 27 6.0 2.139 2.142 2.139 2.142 tree_to_linear_d 9 7.0 1.837 1.840 1.837 1.840 dbcsr_data_copy_aa2 18 7.5 1.619 1.626 1.619 1.626 dbcsr_data_release 507 7.7 1.386 1.389 1.386 1.389 mp_sum_l 61 4.9 0.645 1.275 0.645 1.275 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.644 1.274 dbcsr_data_new 354 7.4 1.048 1.086 1.048 1.086 dbcsr_checksum 6 5.0 1.049 1.050 1.068 1.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.832, 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=19.778000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.495, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.596, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.726, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.686, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.551, 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 0.042 0.044 207.535 207.535 qs_mol_dyn_low 1 2.0 0.004 0.004 205.993 206.028 qs_forces 6 3.8 0.001 0.001 128.654 128.654 qs_energies 6 4.8 0.001 0.001 121.135 121.135 scf_env_do_scf 6 5.8 0.000 0.001 114.253 114.253 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 107.102 107.102 velocity_verlet 5 3.0 0.003 0.003 99.603 99.653 rebuild_ks_matrix 119 8.1 0.001 0.001 88.277 88.279 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 88.277 88.278 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.297 83.299 fft_wrap_pw1pw2 2059 12.4 0.040 0.042 69.286 69.358 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 66.399 66.436 qs_vxc_create 119 10.1 0.002 0.002 55.699 55.699 xc_vxc_pw_create 119 11.1 1.546 1.552 55.697 55.697 qmmm_el_coupling 6 3.8 0.000 0.000 40.354 40.359 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 40.348 40.353 xc_pw_derive 714 13.1 0.009 0.009 38.826 38.832 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.479 38.744 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.386 10.446 37.217 37.274 qmmm_forces 6 3.8 0.001 0.001 34.096 34.096 qmmm_elec_gaussian_low_G 6 6.8 33.780 34.032 33.780 34.032 qmmm_forces_with_gaussian 6 4.8 0.047 0.047 33.249 33.451 pw_gpu_r3dc1d_3d_ps 964 14.0 9.456 9.489 32.016 32.031 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.791 31.986 xc_rho_set_and_dset_create 119 12.1 2.466 2.469 27.802 27.828 qmmm_forces_gaussian_low_G 6 6.8 26.696 26.874 26.696 26.874 xc_pw_divergence 119 12.1 0.005 0.005 25.955 25.974 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.347 23.578 calculate_rho_elec 119 8.3 1.107 1.110 23.347 23.577 mp_alltoall_z22v 2059 16.4 17.688 17.773 17.688 17.773 density_rs2pw 119 9.3 0.008 0.008 17.074 17.304 sum_up_and_integrate 119 10.1 0.004 0.004 16.227 16.231 integrate_v_rspace 119 11.1 0.018 0.019 16.036 16.041 x_to_yz 1095 15.8 2.316 2.323 11.906 11.924 dbcsr_multiply_generic 2616 12.3 0.101 0.102 11.222 11.416 potential_pw2rs 119 12.1 0.033 0.033 10.288 10.288 yz_to_x 964 15.0 1.787 1.795 9.886 9.939 multiply_cannon 2616 13.3 0.225 0.226 9.564 9.841 multiply_cannon_loop 2616 14.3 0.257 0.257 9.070 9.347 qs_ks_ddapc 119 10.1 0.002 0.002 9.203 9.226 pw_gpu_sf 1095 15.8 8.494 8.506 8.494 8.506 pw_gpu_fg 964 15.0 7.626 7.648 7.626 7.648 qs_scf_new_mos 113 7.2 0.001 0.001 7.154 7.154 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.153 7.154 init_scf_loop 6 6.8 0.000 0.000 7.148 7.148 ot_scf_mini 113 9.2 0.002 0.002 6.866 6.867 multiply_cannon_multrec 5232 15.3 3.204 3.225 6.655 6.683 pw_gpu_ffc 1095 15.8 6.415 6.441 6.415 6.441 grid_integrate_task_list 119 12.1 5.730 5.733 5.730 5.733 xc_functional_eval 238 13.1 0.003 0.003 5.263 5.282 grid_collocate_task_list 119 9.3 5.140 5.141 5.140 5.141 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.095 5.112 qmmm_forces_with_gaussian_LG 6 7.8 5.095 5.112 5.095 5.112 pw_gpu_cff 964 15.0 4.981 5.035 4.981 5.035 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.012 5.013 pw_poisson_solve 125 9.9 0.003 0.003 4.762 4.764 ot_mini 113 10.2 0.001 0.001 4.743 4.744 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.699 4.713 qmmm_elec_with_gaussian_LG 6 7.8 4.699 4.713 4.699 4.713 init_scf_run 6 5.8 0.000 0.000 4.552 4.552 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.551 4.551 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=207.535, 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=109.529, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.78, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.696, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.688, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.386, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.456, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 3bf142b179ff ---> ecdcf3e79226 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 7a306e88562f ---> Removed intermediate container 7a306e88562f ---> caa1ec58b23d Step 47/47 : ENTRYPOINT [] ---> Running in 1472ffddd296 ---> Removed intermediate container 1472ffddd296 ---> dc553452b03e [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built dc553452b03e 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: 2026-10-16 01:10:38+00:00