StartDate: 2026-09-06 06:42:41+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 2d1258df02df208f79f81c3b4dc59e6880375f1f CommitTime: 2026-09-05 17:04:37 +0800 CommitAuthor: SY Wang CommitSubject: Parallelize convention checks across files (#5968) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=2d1258df02df208f79f81c3b4dc59e6880375f1f 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 427.7MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 02cb0e091e33: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 5a2aba542b08: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> 3aeab8131b5b Step 35/47 : COPY ./data ./data ---> 2559e5085815 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> c533e0331d03 Step 37/47 : COPY ./cmake ./cmake ---> c4e9d58d9b10 Step 38/47 : COPY ./CMakeLists.txt . ---> 58e48af8c3e3 Step 39/47 : COPY ./CMakePresets.json . ---> a87eb47f4918 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 6db91d2aee4b Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in e7e98a510ed4 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.4s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container e7e98a510ed4 ---> 6abd987b0e81 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 57e6a353c46a Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 4bbe57af3e9b Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 490051e345e5 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in c2a9784e13e2 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 85 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 0.033 108.620 108.620 qs_mol_dyn_low 1 2.0 0.005 0.005 108.126 108.129 qs_forces 11 3.9 0.002 0.002 108.070 108.070 qs_energies 11 4.9 0.002 0.002 95.826 95.829 scf_env_do_scf 11 5.9 0.001 0.001 78.386 78.387 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 66.676 66.676 velocity_verlet 10 3.0 0.002 0.002 66.478 66.498 rebuild_ks_matrix 119 8.3 0.001 0.001 28.363 28.366 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.024 28.362 28.365 dbcsr_multiply_generic 2286 12.5 0.172 0.174 27.551 27.558 qs_ks_update_qs_env 119 7.6 0.002 0.002 26.339 26.342 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.928 22.962 calculate_rho_elec 119 8.7 0.950 0.956 22.927 22.961 qs_scf_new_mos 108 7.5 0.001 0.001 22.875 22.901 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.874 22.901 ot_scf_mini 108 9.5 0.003 0.003 20.779 20.779 fft_wrap_pw1pw2 1201 11.6 0.025 0.026 18.235 18.239 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.484 15.488 sum_up_and_integrate 119 10.3 0.005 0.005 14.782 14.831 integrate_v_rspace 119 11.3 0.376 0.378 14.666 14.716 multiply_cannon 2286 13.5 0.388 0.396 13.731 13.760 multiply_cannon_loop 2286 14.5 0.306 0.308 12.477 12.529 ot_mini 108 10.5 0.001 0.001 11.985 11.987 make_m2s 4572 13.5 0.054 0.055 11.957 11.975 density_rs2pw 119 9.7 0.010 0.010 11.729 11.830 make_images 4572 14.5 1.248 1.255 11.755 11.774 init_scf_loop 11 6.9 0.001 0.001 11.621 11.621 grid_collocate_task_list 119 9.7 10.218 10.286 10.218 10.286 pw_gpu_r3dc1d_3d_ps 606 13.1 2.462 2.477 9.739 9.741 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.098 9.098 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.871 9.033 pw_gpu_c1dr3d_3d_ps 595 14.2 2.325 2.337 8.464 8.465 prepare_preconditioner 11 7.9 0.000 0.000 8.097 8.103 make_preconditioner 11 8.9 0.000 0.000 8.096 8.103 init_scf_run 11 5.9 0.000 0.000 7.618 7.618 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.617 7.617 grid_integrate_task_list 119 12.3 7.501 7.548 7.501 7.548 qs_ot_get_derivative 108 11.5 0.002 0.002 7.411 7.412 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.884 7.152 hybrid_alltoall_any 4725 16.4 5.157 5.177 7.032 7.045 make_images_data 4572 15.5 0.066 0.067 6.947 6.949 multiply_cannon_multrec 4572 15.5 2.108 2.151 6.781 6.840 potential_pw2rs 119 12.3 0.039 0.039 6.788 6.789 build_core_ppl_forces 11 5.9 4.502 4.632 4.502 4.632 mp_alltoall_z22v 1201 15.6 4.550 4.619 4.550 4.619 ot_diis_step 108 11.5 0.007 0.007 4.548 4.549 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.383 4.461 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.232 4.302 dbcsr_mm_accdrv_process 9594 16.2 0.526 0.694 4.245 4.260 wfi_extrapolate 11 7.9 0.002 0.002 4.252 4.252 mp_waitall_1 64495 16.9 4.004 4.052 4.004 4.052 qs_ot_get_p 119 10.4 0.002 0.002 3.919 3.925 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.910 3.912 apply_single 119 13.6 0.001 0.001 3.909 3.912 dbcsr_complete_redistribute 329 12.2 1.351 1.360 3.571 3.844 calculate_dm_sparse 119 9.5 0.001 0.001 3.635 3.665 jit_kernel_multiply 13 15.9 3.051 3.207 3.051 3.207 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.197 3.198 multiply_cannon_sync_h2d 4572 15.5 3.030 3.037 3.030 3.037 transfer_rs2pw 487 10.6 0.010 0.010 2.843 3.025 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.970 2.970 qs_create_task_list 11 7.9 0.000 0.000 2.816 2.967 generate_qs_task_list 11 8.9 1.301 1.323 2.815 2.967 yz_to_x 606 14.1 0.489 0.490 2.809 2.856 pw_poisson_solve 119 10.3 0.004 0.004 2.837 2.837 x_to_yz 595 15.2 0.518 0.520 2.747 2.767 copy_dbcsr_to_fm 153 11.3 0.005 0.005 2.758 2.759 cp_fm_cholesky_invert 11 10.9 2.643 2.643 2.643 2.643 calculate_first_density_matrix 1 7.0 0.000 0.000 2.604 2.604 transfer_rs2pw_140 130 11.5 1.653 1.659 2.379 2.566 qs_ot_p2m_diag 50 11.0 0.093 0.094 2.554 2.555 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.554 2.554 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.402 2.403 build_core_ppl 11 7.9 2.235 2.296 2.235 2.296 pw_gpu_fg 606 14.1 2.285 2.286 2.285 2.286 dbcsr_special_finalize 6858 15.5 0.046 0.046 2.246 2.256 build_overlap_matrix_low 22 6.9 2.091 2.106 2.197 2.212 cp_dbcsr_syevd 50 12.0 0.007 0.007 2.212 2.212 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=108.62, 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=76.69200000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.218, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.501, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.157, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.55, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.502, 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 0.032 100.837 100.837 qs_mol_dyn_low 1 2.0 0.005 0.005 100.309 100.311 qs_forces 11 3.9 0.002 0.002 100.258 100.258 qs_energies 11 4.9 0.001 0.002 88.081 88.082 scf_env_do_scf 11 5.9 0.001 0.001 69.806 69.806 velocity_verlet 10 3.0 0.002 0.002 62.983 63.000 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 58.016 58.016 rebuild_ks_matrix 107 8.3 0.001 0.001 25.975 25.977 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.022 25.974 25.976 dbcsr_multiply_generic 1966 12.4 0.149 0.150 25.621 25.626 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.831 23.833 qs_scf_new_mos 96 7.5 0.001 0.001 20.808 20.829 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.807 20.828 ot_scf_mini 96 9.5 0.003 0.003 18.940 18.945 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.613 18.636 calculate_rho_elec 107 8.7 0.853 0.861 18.612 18.635 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 16.840 16.877 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 14.295 14.330 sum_up_and_integrate 107 10.3 0.005 0.005 13.768 13.783 integrate_v_rspace 107 11.3 0.339 0.340 13.668 13.682 multiply_cannon 1966 13.4 0.340 0.343 12.819 13.066 init_scf_loop 11 6.9 0.000 0.000 11.704 11.705 multiply_cannon_loop 1966 14.4 0.261 0.262 11.539 11.575 make_m2s 3932 13.4 0.046 0.046 11.165 11.388 make_images 3932 14.4 1.196 1.289 10.987 11.211 ot_mini 96 10.5 0.001 0.001 10.965 10.966 density_rs2pw 107 9.7 0.008 0.008 10.742 10.840 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.228 10.228 pw_gpu_r3dc1d_3d_ps 546 13.1 2.301 2.410 9.208 9.212 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.788 8.947 prepare_preconditioner 11 7.9 0.000 0.000 8.206 8.214 make_preconditioner 11 8.9 0.000 0.000 8.205 8.214 pw_gpu_c1dr3d_3d_ps 535 14.2 2.081 2.095 7.603 7.644 init_scf_run 11 5.9 0.000 0.000 7.355 7.356 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.355 7.355 grid_integrate_task_list 107 12.3 7.230 7.246 7.230 7.246 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.972 7.236 grid_collocate_task_list 107 9.7 6.987 7.058 6.987 7.058 hybrid_alltoall_any 4079 16.3 4.746 4.937 6.712 6.722 qs_ot_get_derivative 96 11.5 0.002 0.002 6.641 6.642 multiply_cannon_multrec 3932 15.4 1.890 1.911 6.533 6.603 make_images_data 3932 15.4 0.057 0.057 6.525 6.536 potential_pw2rs 107 12.3 0.035 0.036 6.098 6.099 qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.349 5.546 build_core_ppl_forces 11 5.9 4.464 4.586 4.464 4.586 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.407 4.466 mp_alltoall_z22v 1081 15.6 4.173 4.316 4.173 4.316 ot_diis_step 96 11.5 0.006 0.006 4.299 4.299 dbcsr_mm_accdrv_process 8450 16.1 1.013 1.015 4.258 4.297 dbcsr_complete_redistribute 317 12.2 1.366 1.378 3.687 3.954 qs_create_task_list 11 7.9 0.000 0.000 3.799 3.934 generate_qs_task_list 11 8.9 1.600 1.609 3.799 3.934 wfi_extrapolate 11 7.9 0.001 0.001 3.884 3.884 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.872 3.874 apply_single 107 13.6 0.001 0.001 3.872 3.874 mp_waitall_1 55487 16.8 3.666 3.833 3.666 3.833 calculate_dm_sparse 107 9.5 0.001 0.001 3.470 3.488 qs_ot_get_p 107 10.4 0.001 0.001 3.394 3.394 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.219 3.219 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.986 3.022 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.908 2.911 yz_to_x 546 14.1 0.437 0.441 2.628 2.758 multiply_cannon_sync_h2d 3932 15.4 2.717 2.736 2.717 2.736 calculate_first_density_matrix 1 7.0 0.000 0.000 2.722 2.722 transfer_rs2pw 439 10.6 0.008 0.008 2.557 2.706 jit_kernel_multiply 10 15.6 2.649 2.687 2.649 2.687 cp_fm_cholesky_invert 11 10.9 2.546 2.546 2.546 2.546 pw_poisson_solve 107 10.3 0.003 0.003 2.530 2.536 x_to_yz 535 15.2 0.460 0.462 2.443 2.450 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.385 2.421 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.365 2.367 transfer_rs2pw_140 118 11.5 1.494 1.504 2.143 2.298 build_core_ppl 11 7.9 2.230 2.282 2.230 2.282 qs_ot_p2m_diag 44 11.0 0.082 0.082 2.238 2.238 build_overlap_matrix_low 22 6.9 2.106 2.125 2.207 2.226 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.177 2.177 build_kinetic_matrix_low 22 6.9 2.002 2.013 2.110 2.120 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.820 2.083 pw_gpu_fg 546 14.1 2.071 2.079 2.071 2.079 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.837, 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=73.237, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.23, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.987, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.746, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.464, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.173, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.049 255.342 255.342 qs_mol_dyn_low 1 2.0 0.005 0.005 254.508 254.511 qs_forces 11 3.9 0.002 0.002 254.452 254.452 qs_energies 11 4.9 0.001 0.001 219.861 219.861 velocity_verlet 10 3.0 0.002 0.002 199.922 199.942 scf_env_do_scf 11 5.9 0.001 0.002 196.314 196.315 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 170.746 170.746 rebuild_ks_matrix 117 8.5 0.001 0.001 129.406 129.410 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 129.405 129.410 qs_ks_update_qs_env 120 7.8 0.002 0.002 115.036 115.042 fft_wrap_pw1pw2 2000 12.9 0.049 0.050 72.767 72.890 qs_vxc_create 117 10.5 0.003 0.003 69.220 69.227 xc_vxc_pw_create 117 11.5 1.577 1.604 69.217 69.224 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.702 68.845 qs_rho_update_rho_low 117 7.9 0.001 0.001 63.059 63.068 calculate_rho_elec 117 8.9 1.348 1.350 63.058 63.068 sum_up_and_integrate 117 10.5 0.005 0.005 45.370 45.406 integrate_v_rspace 117 11.5 0.234 0.237 45.167 45.201 grid_collocate_task_list 117 9.9 42.358 42.462 42.358 42.462 xc_rho_set_and_dset_create 117 12.5 0.949 0.966 40.620 40.715 xc_pw_derive 702 13.5 0.011 0.012 39.946 40.079 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.830 10.844 38.414 38.414 pw_gpu_r3dc1d_3d_ps 947 14.5 9.800 9.877 34.290 34.414 grid_integrate_task_list 117 12.5 33.565 33.604 33.565 33.604 xc_pw_divergence 117 12.5 0.006 0.006 26.612 26.718 init_scf_loop 14 6.8 0.001 0.001 25.499 25.499 mp_alltoall_z22v 2000 16.9 19.541 19.756 19.541 19.756 density_rs2pw 117 9.9 0.010 0.010 19.321 19.432 dbcsr_multiply_generic 2035 12.5 0.157 0.159 19.367 19.403 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.142 19.381 xc_functional_eval 117 13.5 0.002 0.002 18.997 19.078 pbe_lda_eval 117 14.5 18.995 19.076 18.995 19.076 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.199 15.200 qs_scf_new_mos 106 7.8 0.001 0.001 14.519 14.522 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.518 14.521 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.405 13.405 ot_scf_mini 106 9.8 0.003 0.003 13.031 13.035 x_to_yz 1053 16.2 2.507 2.509 12.802 12.845 potential_pw2rs 117 12.5 0.061 0.062 11.368 11.375 yz_to_x 947 15.5 1.821 1.823 11.068 11.236 build_core_ppl_forces 11 5.9 9.693 9.900 9.693 9.900 multiply_cannon 2035 13.5 0.346 0.350 9.639 9.646 init_scf_run 11 5.9 0.000 0.000 9.615 9.615 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.614 9.614 prepare_preconditioner 14 7.8 0.000 0.000 9.376 9.379 make_preconditioner 14 8.8 0.000 0.000 9.376 9.379 pw_gpu_sf 1053 16.2 8.572 8.574 8.572 8.574 multiply_cannon_loop 2035 14.5 0.263 0.269 8.508 8.520 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.240 8.356 make_m2s 4070 13.5 0.049 0.049 8.096 8.116 pw_gpu_fg 947 15.5 7.928 8.001 7.928 8.001 make_images 4070 14.5 1.072 1.076 7.899 7.918 ot_mini 106 10.8 0.001 0.001 7.841 7.845 wfi_extrapolate 11 7.9 0.002 0.002 7.216 7.216 pw_gpu_ffc 1053 16.2 6.191 6.218 6.191 6.218 build_overlap_matrix_low 22 6.9 6.089 6.119 6.181 6.211 build_kinetic_matrix_low 22 6.9 5.881 5.883 5.975 5.976 qs_ot_get_derivative 106 11.8 0.002 0.002 4.884 4.889 transfer_rs2pw 479 10.8 0.010 0.010 4.611 4.848 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.708 4.839 pw_poisson_solve 117 10.5 0.004 0.004 4.811 4.823 make_full_single_inverse 14 9.8 0.002 0.002 4.709 4.709 pw_gpu_cff 947 15.5 4.678 4.692 4.678 4.692 multiply_cannon_multrec 4070 15.5 1.814 1.863 4.566 4.597 make_images_data 4070 15.5 0.059 0.060 4.238 4.244 hybrid_alltoall_any 4213 16.4 2.977 3.005 4.219 4.226 transfer_rs2pw_200 128 11.7 2.724 2.731 3.857 4.095 pw_derive 1053 13.8 4.039 4.043 4.039 4.043 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.851 4.008 build_core_ppl 11 7.9 3.703 3.787 3.703 3.787 mp_waitall_1 57459 16.9 3.586 3.667 3.586 3.667 transfer_pw2rs 479 13.4 0.008 0.008 3.233 3.241 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.994 2.996 dbcsr_sym_matrix_vector_mult 1269 12.5 0.042 0.042 2.944 2.945 ot_diis_step 106 11.8 0.006 0.006 2.934 2.934 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.915 2.927 gev_build_subspace 23 11.5 0.013 0.013 2.759 2.759 qs_create_task_list 11 7.9 0.000 0.000 2.719 2.732 generate_qs_task_list 11 8.9 1.524 1.539 2.719 2.731 pw_copy 1755 13.0 2.694 2.704 2.694 2.704 transfer_pw2rs_200 128 14.1 1.645 1.675 2.589 2.599 dbcsr_complete_redistribute 323 11.8 1.001 1.023 2.376 2.566 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.506 2.512 2.513 2.520 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.508 2.509 apply_single 120 13.8 0.001 0.001 2.507 2.508 dbcsr_mm_accdrv_process 9388 16.2 1.354 1.358 2.463 2.477 calculate_dm_sparse 117 9.7 0.001 0.001 2.267 2.268 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.173 2.178 pw_poisson_set 118 11.5 0.006 0.006 2.120 2.131 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.087 2.089 calculate_rho_core 11 7.9 0.181 0.184 1.934 2.051 qs_ot_get_p 120 10.5 0.001 0.001 1.966 1.969 pw_integral_ab_c1d_c1d_gs 117 11.5 1.912 1.918 1.937 1.942 multiply_cannon_sync_h2d 4070 15.5 1.742 1.790 1.742 1.790 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.591 1.644 dbcsr_special_finalize 6105 15.5 0.038 0.038 1.619 1.631 pw_axpy 1170 12.0 1.608 1.618 1.608 1.618 mp_sendrecv_dv 479 12.8 1.365 1.597 1.365 1.597 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.424 1.581 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.565 1.567 cp_fm_cholesky_invert 14 10.8 1.531 1.531 1.531 1.531 dbcsr_merge_single_wm 4070 16.5 0.148 0.152 1.496 1.507 dbcsr_dot 1125 12.2 1.243 1.245 1.325 1.327 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.307 1.325 calculate_first_density_matrix 1 7.0 0.000 0.000 1.297 1.297 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.062 1.109 dbcsr_sort_data 4070 17.5 1.053 1.058 1.053 1.058 dbcsr_finalize 4628 13.9 0.066 0.067 1.003 1.037 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.033 1.034 qs_ot_p2m_diag 19 11.0 0.037 0.038 1.000 1.001 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.815 0.970 dbcsr_merge_all 4098 15.1 0.192 0.192 0.883 0.918 build_core_ppnl_forces 11 5.9 0.887 0.910 0.887 0.910 grid_create_task_list 11 9.9 0.837 0.877 0.837 0.877 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.872 0.873 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.871 0.871 dbcsr_copy 7812 13.3 0.206 0.208 0.844 0.852 get_fft_scratch 2001 15.9 0.827 0.852 0.827 0.852 mp_alltoall_d11v 1899 13.8 0.825 0.838 0.825 0.838 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.834 0.834 cp_fm_diag_elpa_base 19 14.0 0.823 0.826 0.833 0.833 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.829 0.830 calculate_ptrace_kp 234 9.5 0.001 0.001 0.828 0.829 mp_sum_d 3821 11.6 0.574 0.828 0.574 0.828 cp_fm_cholesky_decompose 28 10.5 0.754 0.801 0.754 0.801 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.787 0.794 qs_init_subsys 1 2.0 0.001 0.001 0.715 0.715 qs_env_setup 1 3.0 0.000 0.000 0.705 0.705 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.705 0.705 pw_env_rebuild 1 5.0 0.000 0.000 0.705 0.705 cp_fm_uplo_to_full 47 13.4 0.537 0.699 0.537 0.699 make_images_pack 4070 15.5 0.670 0.672 0.685 0.688 pw_grid_setup 4 6.0 0.000 0.000 0.676 0.676 pw_grid_setup_internal 4 7.0 0.008 0.008 0.664 0.664 make_basis_sm 14 9.3 0.001 0.001 0.591 0.592 transfer_rs2pw_70 117 11.9 0.404 0.404 0.585 0.587 dbcsr_copy_into_existing 22 7.9 0.576 0.581 0.576 0.581 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.580 0.581 acc_transpose_blocks 4070 15.5 0.025 0.025 0.572 0.579 jit_kernel_multiply 6 15.0 0.555 0.565 0.555 0.565 calculate_ecore_overlap 22 5.9 0.002 0.002 0.333 0.562 dbcsr_mm_accdrv_process_sort 9388 17.2 0.554 0.555 0.554 0.555 pw_grid_sort 4 8.0 0.400 0.403 0.539 0.541 pw_zero 585 13.0 0.529 0.529 0.529 0.529 transfer_pw2rs_70 117 14.5 0.320 0.322 0.498 0.498 dbcsr_sort_indices 10929 16.5 0.465 0.468 0.465 0.468 compute_matrix_w 11 5.9 0.000 0.000 0.437 0.437 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.436 0.437 parallel_gemm_fm_cosma 96 8.9 0.436 0.437 0.436 0.437 dbcsr_data_copy_aa2 2343 15.5 0.418 0.431 0.418 0.431 mp_sum_l 6134 13.5 0.363 0.416 0.363 0.416 reorthogonalize_vectors 10 9.0 0.000 0.000 0.415 0.416 ot_scf_init 14 7.8 0.002 0.002 0.405 0.408 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.364 0.370 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.242 0.243 0.367 0.369 mp_alltoall_i22 633 13.6 0.209 0.367 0.209 0.367 integrate_v_core_rspace 11 7.9 0.073 0.073 0.351 0.358 dbcsr_desymmetrize_deep 143 11.8 0.095 0.096 0.354 0.354 dbcsr_add_d 1795 13.1 0.003 0.003 0.345 0.346 distribute_tasks 11 9.9 0.340 0.344 0.340 0.344 dbcsr_add_anytype 1795 14.1 0.182 0.183 0.342 0.343 setup_rec_index_2d 4070 14.5 0.329 0.329 0.329 0.329 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.313 0.314 pw_scale 468 12.0 0.299 0.300 0.299 0.300 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.289 0.293 dbcsr_mm_multrec_finalize 2035 17.5 0.024 0.024 0.284 0.288 dbcsr_make_untransposed_blocks 2481 13.4 0.256 0.256 0.269 0.269 acc_transpose_blocks_kernels 4070 16.5 0.056 0.056 0.265 0.269 dbcsr_mm_sched_finalize 2035 18.5 0.255 0.259 0.260 0.265 build_core_ppnl 11 7.9 0.253 0.260 0.253 0.260 acc_transpose_blocks_sync 12210 16.5 0.256 0.259 0.256 0.259 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=255.342, 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=130.053, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.358, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.565, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.541, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.995, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.83, 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 0.225 0.229 1075.604 1075.604 qs_mol_dyn_low 1 2.0 0.004 0.004 1073.011 1073.014 qs_forces 11 3.9 0.003 0.003 1072.953 1072.953 qs_energies 11 4.9 0.002 0.002 964.986 964.987 scf_env_do_scf 11 5.9 0.001 0.002 920.776 920.777 velocity_verlet 10 3.0 0.002 0.002 855.655 855.676 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 826.329 826.329 rebuild_ks_matrix 117 8.5 0.001 0.001 772.926 772.929 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 772.925 772.928 qs_ks_update_qs_env 119 7.8 0.002 0.002 681.338 681.343 qs_vxc_create 117 10.5 0.003 0.003 522.165 522.167 xc_vxc_pw_create 117 11.5 5.028 5.044 522.162 522.164 fft_wrap_pw1pw2 3053 12.6 0.076 0.076 462.950 463.207 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 443.456 443.695 xc_rho_set_and_dset_create 117 12.5 6.374 6.381 386.138 386.186 xc_functional_eval 234 13.5 0.004 0.004 277.164 277.221 libxc_spin_unpolarized_eval 234 14.5 277.154 277.211 277.160 277.217 qs_rho_update_rho_low 117 7.9 0.001 0.001 238.864 238.865 calculate_rho_elec 234 8.9 7.505 7.510 238.862 238.863 pw_gpu_r3dc1d_3d_ps 1532 14.1 132.287 132.582 232.309 232.593 pw_gpu_c1dr3d_3d_ps 1521 15.1 130.482 130.535 230.546 230.573 xc_pw_derive 702 13.5 0.013 0.013 197.257 197.368 sum_up_and_integrate 117 10.5 0.008 0.008 194.311 194.590 integrate_v_rspace 234 11.5 0.463 0.464 193.441 193.719 density_rs2pw 234 9.9 0.024 0.024 176.406 176.781 xc_pw_divergence 117 12.5 0.008 0.008 129.574 129.653 potential_pw2rs 234 12.5 0.296 0.300 103.254 103.382 init_scf_loop 13 6.8 0.001 0.001 94.378 94.379 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 92.417 92.417 grid_integrate_task_list 234 12.5 89.723 90.128 89.723 90.128 mp_alltoall_z22v 3053 16.6 76.556 76.757 76.556 76.757 grid_collocate_task_list 234 9.9 54.803 55.186 54.803 55.186 yz_to_x 1532 15.1 7.785 7.803 47.271 47.344 x_to_yz 1521 16.1 9.287 9.297 46.356 46.513 transfer_rs2pw 947 10.9 0.021 0.022 38.068 38.535 transfer_rs2pw_400 245 11.8 27.201 27.262 33.245 33.725 pw_gpu_sf 1521 16.1 32.831 32.869 32.831 32.869 pw_gpu_fg 1532 15.1 32.437 32.449 32.437 32.449 transfer_pw2rs 947 13.5 0.018 0.018 31.132 31.146 transfer_pw2rs_400 245 14.3 22.130 22.152 27.696 27.699 init_scf_run 11 5.9 0.000 0.000 27.114 27.115 scf_env_initial_rho_setup 11 6.9 0.000 0.001 27.114 27.114 wfi_extrapolate 11 7.9 0.002 0.002 22.319 22.319 pw_gpu_ffc 1521 16.1 20.848 20.886 20.848 20.886 dbcsr_multiply_generic 2100 12.6 0.161 0.164 19.970 20.233 pw_poisson_solve 117 10.5 0.004 0.004 18.180 18.197 pw_gpu_cff 1532 15.1 17.483 17.518 17.483 17.518 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 16.561 16.561 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 15.374 15.539 fft_wrap_pw1pw2_140 468 13.2 0.003 0.004 15.025 15.034 qs_scf_new_mos 106 7.8 0.001 0.001 14.729 14.731 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.728 14.730 ot_scf_mini 106 9.8 0.003 0.003 13.224 13.226 pw_derive 1053 13.8 12.258 12.261 12.258 12.261 multiply_cannon 2100 13.6 0.340 0.340 9.763 9.791 qs_env_update_s_mstruct 11 6.9 0.000 0.000 9.273 9.379 mp_waitall_1 59747 17.0 9.275 9.333 9.275 9.333 pw_copy 2223 13.1 9.213 9.223 9.213 9.223 prepare_preconditioner 13 7.8 0.000 0.000 9.047 9.051 make_preconditioner 13 8.8 0.000 0.000 9.047 9.051 pw_integral_ab_c1d_c1d_gs 117 11.5 8.703 8.741 8.982 8.993 multiply_cannon_loop 2100 14.6 0.276 0.276 8.622 8.645 make_m2s 4200 13.6 0.049 0.049 8.136 8.141 ot_mini 106 10.8 0.001 0.001 8.001 8.004 make_images 4200 14.6 1.088 1.092 7.938 7.943 mp_sendrecv_dv 947 12.9 7.389 7.778 7.389 7.778 build_core_ppl_forces 11 5.9 7.148 7.327 7.148 7.327 calculate_rho_core 11 7.9 0.485 0.487 7.046 7.145 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.871 6.958 pw_poisson_set 118 11.5 0.007 0.007 6.836 6.853 pw_axpy 1638 11.7 5.994 6.025 5.994 6.025 build_overlap_matrix_low 22 6.9 5.265 5.272 5.353 5.359 build_kinetic_matrix_low 22 6.9 5.089 5.092 5.177 5.180 qs_ot_get_derivative 106 11.8 0.002 0.002 5.011 5.013 multiply_cannon_multrec 4200 15.6 1.874 1.882 4.638 4.645 make_full_single_inverse 13 9.8 0.002 0.002 4.430 4.430 make_images_data 4200 15.6 0.061 0.062 4.242 4.247 hybrid_alltoall_any 4338 16.5 2.953 2.967 4.240 4.241 transfer_rs2pw_140 234 11.9 2.989 3.004 4.074 4.075 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.815 3.958 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.384 3.394 ot_diis_step 106 11.8 0.006 0.006 2.967 2.967 build_core_ppl 11 7.9 2.905 2.959 2.905 2.959 get_fft_scratch 3054 15.6 2.839 2.854 2.839 2.854 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.803 2.803 transfer_pw2rs_140 234 14.5 1.737 1.742 2.771 2.782 dbcsr_sym_matrix_vector_mult 1206 12.5 0.040 0.040 2.756 2.758 gev_build_subspace 22 11.5 0.012 0.012 2.583 2.583 dbcsr_complete_redistribute 312 11.8 1.048 1.072 2.421 2.579 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.502 2.510 apply_single 119 13.8 0.001 0.001 2.502 2.509 dbcsr_mm_accdrv_process 9484 16.3 0.670 0.673 2.478 2.481 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.347 2.372 2.354 2.378 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.315 2.318 calculate_dm_sparse 117 9.7 0.001 0.001 2.281 2.282 qs_init_subsys 1 2.0 0.001 0.001 2.247 2.247 qs_env_setup 1 3.0 0.000 0.000 2.239 2.240 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.238 2.239 pw_env_rebuild 1 5.0 0.000 0.000 2.238 2.239 pw_zero 702 12.6 2.167 2.175 2.167 2.175 pw_grid_setup 4 6.0 0.000 0.000 2.167 2.168 pw_grid_setup_internal 4 7.0 0.022 0.022 2.132 2.133 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.078 2.079 qs_create_task_list 11 7.9 0.000 0.000 1.973 1.976 generate_qs_task_list 11 8.9 1.018 1.018 1.972 1.975 qs_ot_get_p 119 10.6 0.001 0.001 1.944 1.948 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.752 1.776 pw_grid_sort 4 8.0 1.300 1.307 1.763 1.772 multiply_cannon_sync_h2d 4200 15.6 1.757 1.768 1.757 1.768 dbcsr_special_finalize 6300 15.6 0.039 0.039 1.622 1.629 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.559 1.560 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.398 1.542 dbcsr_merge_single_wm 4200 16.6 0.145 0.147 1.496 1.502 integrate_v_core_rspace 11 7.9 0.162 0.162 1.439 1.442 cp_fm_cholesky_invert 13 10.8 1.417 1.417 1.417 1.417 dbcsr_dot 1134 12.2 1.252 1.256 1.340 1.342 mp_sum_d 3883 11.6 1.240 1.327 1.240 1.327 multiply_cannon_metrocomm1 4200 15.6 0.014 0.014 1.313 1.316 calculate_first_density_matrix 1 7.0 0.000 0.000 1.280 1.280 transfer_dbcsr_to_fm 13 10.8 0.001 0.002 1.233 1.250 jit_kernel_multiply 12 15.0 1.241 1.242 1.241 1.242 pw_scale 585 11.9 1.107 1.108 1.107 1.108 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1075.604, 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=369.40200000000004, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=277.154, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=132.287, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=130.482, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.723, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.556, 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 0.022 0.025 113.019 113.019 qs_energies 1 2.0 0.000 0.000 112.618 112.619 mp2_main 1 3.0 0.000 0.000 103.656 103.657 mp2_gpw_main 1 4.0 0.000 0.000 101.748 101.748 rpa_ri_compute_en 1 5.0 0.000 0.000 93.845 93.847 rpa_num_int 1 6.0 0.001 0.001 93.835 93.837 compute_mat_P_omega 1 7.0 0.002 0.002 74.333 74.333 dbt_total 2336 9.6 0.023 0.023 74.281 74.282 compute_mat_P_omega_contract 10 8.0 5.752 5.788 73.984 74.010 dbt_contract 787 11.0 0.052 0.052 48.856 48.858 dbt_tas_total 1149 12.2 0.161 0.162 37.818 37.819 dbt_tas_multiply 807 12.1 0.003 0.003 37.050 37.051 dbt_tas_dbm 807 14.1 0.007 0.007 28.901 28.901 dbm_multiply 807 16.1 27.478 27.642 27.478 27.642 compute_mat_P_omega_calc_M_occ 250 9.0 5.794 5.842 26.093 26.093 dbt_copy 1107 10.7 0.072 0.073 25.876 26.008 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.802 19.099 dbt_reshape 594 11.8 7.115 7.225 17.264 17.334 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.261 16.262 compute_QP_energies 1 7.0 0.000 0.000 12.918 12.918 compute_self_energy_cubic_gw 1 8.0 0.134 0.134 12.917 12.917 dbt_tas_reserve_blocks_index 3266 14.3 0.745 0.751 11.367 11.379 dbm_reserve_blocks 3634 15.3 10.925 10.942 10.925 10.942 dbt_crop 1042 12.0 7.177 7.238 9.598 9.673 dbt_reserve_blocks_index 2347 13.0 0.352 0.356 9.396 9.402 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 9.183 9.200 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.167 9.167 mp_waitall_2 2656 15.9 8.188 8.218 8.188 8.218 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.891 7.891 dbt_tas_mm_2 251 15.0 0.003 0.003 7.759 7.759 dbt_communicate_buffer 594 12.8 0.016 0.016 7.453 7.473 scf_env_do_scf 1 3.0 0.000 0.000 7.406 7.406 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 7.406 7.406 contract_cubic_gw 21 9.0 0.000 0.000 6.117 6.117 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.891 5.906 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.716 5.717 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.046 5.097 multiply_cannon 30 9.1 0.012 0.020 4.838 4.887 dbt_tas_copy 511 11.5 2.690 2.724 4.827 4.875 multiply_cannon_loop 30 10.1 0.005 0.005 4.779 4.828 fft_wrap_pw1pw2 301 10.2 0.006 0.006 4.332 4.335 multiply_cannon_multrec 60 11.1 0.283 0.296 4.156 4.174 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.571 3.575 jit_kernel_multiply 17 11.6 3.541 3.544 3.541 3.544 qs_scf_new_mos 17 5.0 0.000 0.001 3.511 3.535 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 3.339 3.339 qs_ks_update_qs_env 17 5.0 0.000 0.000 3.306 3.306 rebuild_ks_matrix 17 6.0 0.000 0.000 3.298 3.299 get_2c_integrals 1 6.0 0.000 0.000 3.105 3.105 pw_gpu_r3dc1d_3d_ps 143 11.8 0.224 0.229 3.046 3.051 trace_sigma_gw 21 9.0 0.400 0.411 2.910 2.910 mp_sync 8688 11.6 2.721 2.908 2.721 2.908 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.238 0.241 2.463 2.630 convert_to_new_pgrid 2421 14.1 0.041 0.041 2.536 2.566 dbm_copy 1614 15.1 2.495 2.525 2.495 2.525 build_3c_integrals 5 6.0 1.630 1.653 2.313 2.480 fft_wrap_pw1pw2_50 192 11.6 0.001 0.001 2.385 2.386 dbt_split_copyback 70 10.6 0.957 0.969 2.375 2.384 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=113.019, 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=52.136, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.478, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.925, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.188, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.177, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.115, 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 0.038 0.039 213.420 213.421 qs_forces 1 2.0 0.000 0.000 212.851 212.851 rebuild_ks_matrix 7 6.6 0.000 0.000 207.268 207.268 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 207.268 207.268 hfx_ks_matrix 7 8.6 0.000 0.000 202.968 202.981 dbt_total 849 11.0 0.010 0.011 148.782 148.782 hfx_ri_update_ks 7 9.6 0.000 0.000 115.717 115.717 hfx_ri_update_ks_Pmat 7 10.6 24.617 24.684 115.711 115.711 qs_energies 1 3.0 0.000 0.000 111.649 111.650 scf_env_do_scf 1 4.0 0.000 0.000 108.374 108.374 qs_ks_update_qs_env 8 6.0 0.000 0.000 106.117 106.117 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.159 101.160 hfx_ri_update_forces 1 7.0 1.188 1.201 87.249 87.262 dbt_contract 207 12.4 0.054 0.054 84.966 84.967 dbt_tas_total 369 13.4 0.087 0.088 69.684 69.684 dbt_tas_multiply 216 13.5 0.001 0.001 66.612 66.613 dbt_copy 423 11.8 0.048 0.049 58.874 59.125 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.991 57.991 dbt_tas_dbm 216 15.5 0.002 0.002 52.173 52.174 init_scf_loop 2 5.0 0.000 0.000 50.381 50.381 hfx_ri_forces_Pmat_3c 1 8.0 4.077 4.142 49.820 49.878 dbm_multiply 216 17.5 49.052 49.342 49.052 49.342 dbt_reshape 175 13.2 19.627 19.684 45.566 45.822 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.144 32.144 precalc_derivatives 1 8.0 2.057 2.062 30.670 30.670 mp_waitall_2 1022 16.5 23.909 23.985 23.909 23.985 dbt_tas_mm_2 91 16.5 0.001 0.001 21.848 21.849 dbt_communicate_buffer 175 14.2 0.005 0.005 19.765 19.810 dbt_tas_reserve_blocks_index 1323 15.4 1.961 1.969 18.583 18.612 dbt_crop 372 13.7 13.994 14.224 17.939 18.309 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.916 17.916 dbm_reserve_blocks 1491 16.3 17.280 17.301 17.280 17.301 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.542 16.999 build_3c_derivatives 3 9.0 2.798 2.911 16.994 16.997 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.942 16.942 dbt_reserve_blocks_index 889 14.5 0.693 0.709 15.548 15.550 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.404 15.404 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.233 15.243 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.314 11.368 dbt_tas_copy 248 12.5 4.315 4.361 7.791 7.878 mp_sync 2901 12.8 6.852 6.914 6.852 6.914 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.971 5.971 dbt_tas_replicate 168 15.1 2.426 2.433 5.394 5.408 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 5.159 5.164 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.878 1.892 4.894 4.907 fft_wrap_pw1pw2 141 10.9 0.004 0.004 4.375 4.383 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=213.42, 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=78.93499999999997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.052, 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=24.617, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.909, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.627, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.28, 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 0.013 0.015 109.810 109.810 qs_energies 1 2.0 0.000 0.000 109.576 109.577 mp2_main 1 3.0 0.000 0.000 101.263 101.263 mp2_gpw_main 1 4.0 0.001 0.001 100.810 100.810 mp2_ri_gpw_compute_in 1 5.0 0.612 0.620 54.750 54.809 mp2_ri_gpw_compute_en 1 5.0 0.104 0.104 45.992 46.051 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.016 45.896 45.962 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.935 12.977 43.087 43.089 dbcsr_multiply_generic 2666 8.0 0.176 0.177 24.407 24.533 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 23.408 23.534 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.775 0.777 17.079 17.083 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.020 16.732 16.915 local_gemm 1040 8.0 16.305 16.306 16.305 16.306 make_m2s 5332 9.0 0.062 0.064 13.753 13.832 make_images 5332 10.0 2.325 2.334 13.552 13.627 multiply_cannon 2666 9.0 0.432 0.436 9.921 9.958 hybrid_alltoall_any 6683 11.6 9.204 9.238 9.501 9.538 make_images_data 5332 11.0 0.077 0.079 9.412 9.449 fft_wrap_pw1pw2 26668 10.4 0.155 0.157 8.665 9.112 multiply_cannon_loop 2666 10.0 0.220 0.226 8.625 8.652 get_2c_integrals 1 6.0 0.004 0.005 8.231 8.241 collocate_function 1328 8.0 5.531 5.705 7.712 7.957 integrate_v_rspace 1338 8.0 1.101 1.103 7.892 7.945 compute_2c_integrals 1 7.0 0.007 0.008 7.601 7.602 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.309 7.418 mp2_eri_2c_integrate_gpw 1 9.0 2.282 2.333 7.295 7.414 scf_env_do_scf 1 3.0 0.000 0.000 6.745 6.746 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.745 6.746 mp2_ri_gpw_compute_en_comm 221 7.0 1.071 1.086 6.150 6.223 mp2_ri_gpw_compute_en_ener 1040 7.0 5.744 5.760 5.744 5.760 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.569 3.654 5.496 5.612 grid_integrate_task_list 1338 9.0 5.387 5.429 5.387 5.429 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.798 5.231 qs_scf_new_mos 10 5.0 0.000 0.000 5.014 5.014 pw_gpu_r3dc1d_3d 13282 12.2 3.964 4.413 3.964 4.413 multiply_cannon_multrec 2676 11.0 1.943 2.033 4.226 4.355 mp_sendrecv_dm3 442 8.0 4.017 4.090 4.017 4.090 eigensolver 11 5.8 0.002 0.002 3.578 3.580 potential_pw2rs 2666 10.0 0.109 0.109 2.801 2.821 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.819 2.820 cp_fm_diag_elpa_base 11 7.8 2.722 2.743 2.818 2.818 pw_gpu_c1dr3d_3d 13280 12.7 2.752 2.753 2.752 2.753 fft_wrap_pw1pw2_10 15957 11.5 0.023 0.023 2.447 2.465 replicate_iaK_2intgroup 1 6.0 2.289 2.296 2.433 2.442 copy_dbcsr_to_fm 1351 8.0 0.037 0.038 2.402 2.438 collocate_single_gaussian 1328 10.0 0.110 0.115 2.369 2.388 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.289 2.333 fill_local_i_aL 884 7.5 2.240 2.264 2.240 2.264 multiply_cannon_sync_h2d 2676 11.0 2.024 2.211 2.024 2.211 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=109.81, 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=60.091, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.305, 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=12.935, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.204, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.744, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.531, 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 0.089 0.091 223.571 223.571 qs_energies 1 2.0 0.000 0.000 222.341 222.342 scf_env_do_scf 1 3.0 0.000 0.000 205.040 205.040 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 205.040 205.040 qs_ks_update_qs_env 15 5.0 0.000 0.000 110.440 110.498 rebuild_ks_matrix 15 6.0 0.000 0.000 110.227 110.285 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 110.227 110.285 qs_vxc_create 15 8.0 0.058 0.115 66.459 66.484 qs_scf_new_mos 15 5.0 0.001 0.001 61.643 61.702 fft_wrap_pw1pw2 1086 10.0 0.029 0.030 61.467 61.685 calculate_dispersion_nonloc 15 9.0 11.673 11.705 57.521 57.552 eigensolver 15 6.0 0.002 0.002 50.858 50.956 sum_up_and_integrate 15 8.0 0.001 0.001 42.187 42.272 integrate_v_rspace 15 9.0 0.048 0.049 42.162 42.246 grid_integrate_task_list 15 10.0 34.248 34.307 34.248 34.307 cp_fm_diag_elpa 15 7.0 0.000 0.000 31.345 31.350 cp_fm_diag_elpa_base 15 8.0 29.382 29.995 31.338 31.339 qs_rho_update_rho_low 16 5.0 0.000 0.000 31.301 31.303 calculate_rho_elec 16 6.0 0.199 0.199 31.301 31.302 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 31.005 31.194 pw_gpu_c1dr3d_3d_ps 585 12.1 5.887 5.936 30.921 31.019 pw_gpu_r3dc1d_3d_ps 501 11.9 5.491 5.582 30.510 30.629 cp_fm_cholesky_restore 45 7.0 17.457 18.235 17.457 18.235 grid_collocate_task_list 16 7.0 17.512 17.525 17.512 17.525 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 15.884 15.904 density_rs2pw 16 7.0 0.002 0.002 13.575 13.582 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 12.684 12.684 mp_alltoall_z22v 1086 14.0 10.185 10.499 10.185 10.499 vdW_energy 15 10.0 10.242 10.282 10.242 10.282 pw_gpu_ffc 585 13.1 9.880 9.894 9.880 9.894 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.426 9.443 pw_gpu_cff 501 12.9 9.173 9.178 9.173 9.178 xc_vxc_pw_create 15 9.0 0.194 0.195 8.881 8.882 potential_pw2rs 15 10.0 0.007 0.007 7.866 7.892 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.424 7.487 pw_gpu_sf 585 13.1 7.373 7.391 7.373 7.391 pw_gpu_fg 501 12.9 7.083 7.112 7.083 7.112 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.405 6.408 x_to_yz 585 13.1 1.110 1.112 6.368 6.395 dbcsr_complete_redistribute 46 8.3 1.880 1.938 6.280 6.377 yz_to_x 501 12.9 0.892 0.897 5.819 6.102 build_core_ppnl 1 5.0 5.323 5.331 5.323 5.331 cp_fm_uplo_to_full 30 8.0 4.010 5.297 4.010 5.297 xc_rho_set_and_dset_create 15 10.0 0.140 0.143 5.189 5.206 xc_pw_derive 90 11.0 0.001 0.001 5.167 5.195 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 4.659 4.727 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=223.571, 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=113.29899999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.248, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=29.382, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.512, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.457, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.673, 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 2.155 2.163 176.067 176.067 qs_energies 1 2.0 0.000 0.000 173.782 173.783 ls_scf 1 3.0 0.000 0.000 166.007 166.008 ls_scf_main 1 4.0 0.001 0.001 153.537 153.538 density_matrix_trs4 5 5.0 0.004 0.004 122.240 122.257 dbcsr_multiply_generic 95 6.2 0.178 0.179 105.777 105.806 multiply_cannon 95 7.2 2.489 3.061 74.620 74.690 multiply_cannon_loop 95 8.2 0.183 0.183 62.100 62.322 multiply_cannon_multrec 190 9.2 47.671 47.688 53.485 53.510 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.198 29.220 make_m2s 190 7.2 0.016 0.016 26.266 26.344 make_images 190 8.2 5.939 5.947 25.653 25.729 matrix_ls_to_qs 5 6.0 0.000 0.000 19.557 19.650 dbcsr_complete_redistribute 11 7.5 12.004 12.124 16.654 16.777 matrix_decluster 5 7.0 0.000 0.000 15.170 15.294 arnoldi_extremal 6 6.2 0.000 0.000 12.595 12.596 arnoldi_normal_ev 6 7.2 0.005 0.006 12.595 12.596 build_subspace 12 8.2 0.035 0.036 12.350 12.350 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.730 11.803 rebuild_ks_matrix 6 7.2 0.000 0.000 11.350 11.351 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.350 11.351 dbcsr_matrix_vector_mult 310 9.0 0.084 0.085 11.132 11.165 build_dftb_coulomb 6 9.2 0.896 0.898 11.024 11.024 make_images_data 190 9.2 0.008 0.008 10.661 10.778 ls_scf_init_scf 1 4.0 0.000 0.000 10.651 10.651 dbcsr_matrix_vector_mult_local 310 10.0 10.565 10.597 10.569 10.601 hybrid_alltoall_any 201 10.0 6.943 6.960 10.221 10.338 tb_ewald_overlap 6 10.2 9.701 9.801 9.701 9.801 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.512 8.524 calculate_norms 380 9.2 8.110 8.335 8.110 8.335 dbcsr_finalize 277 7.6 0.096 0.098 8.119 8.233 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.707 7.708 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.697 7.698 dbcsr_merge_all 247 8.6 1.639 1.731 7.465 7.580 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.063 7.069 build_neighbor_lists_sab_tbe 1 5.0 6.862 6.867 6.862 6.867 setup_rec_index_2d 190 8.2 5.606 5.632 5.606 5.632 dbcsr_copy 443 8.0 0.981 0.991 5.381 5.422 dbcsr_special_finalize 285 9.2 0.006 0.006 5.159 5.166 dbcsr_data_new 3509 9.3 4.325 5.012 4.325 5.012 dbcsr_sort_indices 643 10.1 4.974 4.976 4.974 4.976 dbcsr_add_d 130 6.0 0.001 0.001 4.717 4.812 dbcsr_add_anytype 130 7.0 1.979 1.982 4.717 4.811 dbcsr_mm_accdrv_process 8119 10.0 0.480 0.539 4.594 4.600 dbcsr_dot 66 6.3 4.148 4.159 4.452 4.538 dbcsr_copy_into_existing 5 8.0 4.386 4.417 4.386 4.418 dbcsr_mm_accdrv_process_sort 8119 11.0 4.050 4.051 4.050 4.051 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.298 3.899 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.298 3.898 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.267 3.867 dbcsr_mm_accdrv_init 95 11.2 0.283 0.351 3.267 3.866 tree_to_linear_d 11 10.5 3.743 3.745 3.743 3.745 mp_waitall_1 2666 10.6 3.566 3.693 3.566 3.693 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=176.067, 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=88.016, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.671, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=12.004, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.565, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.701, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.11, 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 0.006 0.007 53.524 53.524 lib_test 1 2.0 0.000 0.000 53.492 53.493 dbcsr_run_tests 3 3.0 0.000 0.001 53.492 53.492 test_multiplies_multiproc 3 4.0 0.001 0.001 41.183 41.225 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.785 31.785 multiply_cannon 9 6.0 0.419 0.443 21.022 21.412 multiply_cannon_loop 9 7.0 0.003 0.003 19.332 19.456 multiply_cannon_multrec 18 8.0 10.310 10.410 18.151 18.263 dbcsr_make_random_matrix 9 4.0 8.625 8.639 12.152 12.186 dbcsr_finalize 27 5.7 0.001 0.001 8.030 8.067 dbcsr_merge_all 18 6.5 3.994 4.014 7.907 7.946 dbcsr_mm_accdrv_process 8199 9.0 1.078 1.142 7.645 7.658 dbcsr_redistribute 9 5.0 3.934 3.950 6.585 6.593 make_m2s 18 6.0 0.001 0.001 5.546 5.549 make_images 18 7.0 0.408 0.412 5.507 5.509 dbcsr_mm_accdrv_process_sort 8199 10.0 5.130 5.152 5.130 5.152 make_images_data 18 8.0 0.001 0.001 3.245 3.250 hybrid_alltoall_any 18 9.0 2.671 2.675 3.192 3.198 mp_alltoall_d11v 27 6.0 2.331 2.336 2.331 2.336 tree_to_linear_d 9 7.0 2.007 2.017 2.007 2.017 dbcsr_data_copy_aa2 18 7.5 1.755 1.760 1.755 1.760 dbcsr_data_release 507 7.7 1.570 1.581 1.570 1.581 jit_kernel_multiply 7 10.0 1.437 1.510 1.437 1.510 dbcsr_checksum 6 5.0 1.100 1.103 1.115 1.115 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.524, 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=21.531, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.31, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.625, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.13, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.994, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.934, 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 0.049 0.050 230.693 230.693 qs_mol_dyn_low 1 2.0 0.005 0.005 228.890 228.930 qs_forces 6 3.8 0.001 0.001 141.546 141.546 qs_energies 6 4.8 0.001 0.001 133.554 133.554 scf_env_do_scf 6 5.8 0.000 0.001 123.174 123.174 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 115.347 115.347 velocity_verlet 5 3.0 0.004 0.004 110.152 110.208 rebuild_ks_matrix 119 8.1 0.001 0.001 95.244 95.246 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 95.244 95.245 qs_ks_update_qs_env 119 7.3 0.001 0.001 89.854 89.856 fft_wrap_pw1pw2 2059 12.4 0.047 0.049 79.174 79.261 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 74.716 74.853 qs_vxc_create 119 10.1 0.002 0.002 60.447 60.448 xc_vxc_pw_create 119 11.1 1.664 1.665 60.445 60.445 qmmm_el_coupling 6 3.8 0.000 0.000 47.034 47.036 qmmm_elec_with_gaussian 6 4.8 0.041 0.041 47.028 47.030 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 45.002 45.110 xc_pw_derive 714 13.1 0.012 0.012 42.251 42.291 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.864 10.970 40.861 40.901 qmmm_elec_gaussian_low_G 6 6.8 39.737 39.882 39.737 39.882 pw_gpu_r3dc1d_3d_ps 964 14.0 9.966 10.045 38.252 38.302 qmmm_forces 6 3.8 0.002 0.002 36.844 36.844 qmmm_forces_with_gaussian 6 4.8 0.053 0.053 35.811 36.436 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.202 34.815 xc_rho_set_and_dset_create 119 12.1 2.601 2.607 30.167 30.176 qmmm_forces_gaussian_low_G 6 6.8 28.584 29.164 28.584 29.164 xc_pw_divergence 119 12.1 0.007 0.007 28.193 28.217 qs_rho_update_rho_low 119 7.3 0.001 0.001 25.961 26.210 calculate_rho_elec 119 8.3 1.220 1.221 25.960 26.209 density_rs2pw 119 9.3 0.010 0.010 19.508 19.737 mp_alltoall_z22v 2059 16.4 19.574 19.574 19.574 19.574 sum_up_and_integrate 119 10.1 0.005 0.005 17.109 17.187 integrate_v_rspace 119 11.1 0.023 0.024 16.903 16.982 x_to_yz 1095 15.8 2.373 2.379 13.008 13.018 dbcsr_multiply_generic 2598 12.3 0.117 0.119 12.212 12.336 potential_pw2rs 119 12.1 0.036 0.036 11.176 11.177 yz_to_x 964 15.0 1.816 1.829 10.755 10.771 multiply_cannon 2598 13.3 0.265 0.266 10.293 10.595 qs_ks_ddapc 119 10.1 0.003 0.003 10.096 10.123 multiply_cannon_loop 2598 14.3 0.295 0.296 9.716 10.013 pw_gpu_sf 1095 15.8 9.726 9.785 9.726 9.785 pw_gpu_fg 964 15.0 8.828 8.914 8.828 8.914 init_scf_loop 6 6.8 0.000 0.000 7.824 7.824 qs_scf_new_mos 113 7.2 0.001 0.001 7.619 7.621 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.618 7.620 pw_gpu_ffc 1095 15.8 7.244 7.322 7.244 7.322 ot_scf_mini 113 9.2 0.002 0.002 7.308 7.310 multiply_cannon_multrec 5196 15.3 3.289 3.326 7.179 7.220 init_scf_run 6 5.8 0.000 0.000 5.876 5.876 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.875 5.875 grid_integrate_task_list 119 12.1 5.703 5.781 5.703 5.781 xc_functional_eval 238 13.1 0.004 0.004 5.742 5.753 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.618 5.651 qmmm_forces_with_gaussian_LG 6 7.8 5.618 5.651 5.618 5.651 pw_gpu_cff 964 15.0 5.505 5.512 5.505 5.512 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.426 5.426 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.265 5.301 qmmm_elec_with_gaussian_LG 6 7.8 5.265 5.301 5.265 5.301 grid_collocate_task_list 119 9.3 5.181 5.182 5.181 5.182 ot_mini 113 10.2 0.001 0.001 5.020 5.022 pw_poisson_solve 125 9.9 0.004 0.004 4.969 4.972 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=230.693, 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=121.968, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=39.737, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.584, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.574, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.864, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.966, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container c2a9784e13e2 ---> 7fcd9f08b226 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9451ca344ff9 ---> Removed intermediate container 9451ca344ff9 ---> 1e5b0ee87c16 Step 47/47 : ENTRYPOINT [] ---> Running in befcee93df72 ---> Removed intermediate container befcee93df72 ---> 4cce173a6473 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 4cce173a6473 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-09-06 07:49:45+00:00