StartDate: 2026-09-03 06:06:45+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 24d69eead60ce39e6d7a6b093a1927543a855ad4 CommitTime: 2026-09-03 00:06:03 +0800 CommitAuthor: RTChou76 CommitSubject: Unify ao exp ikr operator (#5932) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=24d69eead60ce39e6d7a6b093a1927543a855ad4 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 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 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 ---> cecb274acb54 Step 35/47 : COPY ./data ./data ---> 7c8e50d01c63 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> d53ed74d556a Step 37/47 : COPY ./cmake ./cmake ---> 9acb1b9c1d83 Step 38/47 : COPY ./CMakeLists.txt . ---> 3056225087d7 Step 39/47 : COPY ./CMakePresets.json . ---> a1aee4008c8f Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> d5f8aee6428f Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1cb817c3d90b ==================== 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 (13.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1cb817c3d90b ---> 0b83afdeb4b8 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 536fab36d759 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> f77214ae5d76 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 3d03bf531939 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f36a57a99a34 ============== 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 0.029 0.030 102.269 102.269 qs_mol_dyn_low 1 2.0 0.005 0.005 101.846 101.849 qs_forces 11 3.9 0.002 0.002 101.795 101.795 qs_energies 11 4.9 0.001 0.001 90.535 90.538 scf_env_do_scf 11 5.9 0.001 0.001 75.131 75.131 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 64.194 64.194 velocity_verlet 10 3.0 0.002 0.002 62.848 62.866 rebuild_ks_matrix 119 8.3 0.001 0.001 27.684 27.689 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.683 27.688 dbcsr_multiply_generic 2286 12.5 0.152 0.153 25.836 25.909 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.678 25.681 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.282 22.302 calculate_rho_elec 119 8.7 0.892 0.898 22.281 22.301 qs_scf_new_mos 108 7.5 0.001 0.001 21.288 21.291 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.287 21.290 ot_scf_mini 108 9.5 0.003 0.003 19.325 19.330 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.939 16.969 sum_up_and_integrate 119 10.3 0.004 0.005 14.562 14.626 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.576 14.596 integrate_v_rspace 119 11.3 0.356 0.360 14.467 14.532 multiply_cannon 2286 13.5 0.349 0.355 12.907 12.925 multiply_cannon_loop 2286 14.5 0.274 0.274 11.784 11.796 make_m2s 4572 13.5 0.046 0.047 11.219 11.227 density_rs2pw 119 9.7 0.008 0.008 11.028 11.180 ot_mini 108 10.5 0.001 0.001 11.164 11.168 make_images 4572 14.5 1.175 1.178 11.036 11.043 init_scf_loop 11 6.9 0.000 0.001 10.855 10.855 grid_collocate_task_list 119 9.7 10.316 10.414 10.316 10.414 pw_gpu_r3dc1d_3d_ps 606 13.1 2.373 2.397 8.680 8.685 pw_gpu_c1dr3d_3d_ps 595 14.2 2.257 2.280 8.229 8.263 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.977 8.112 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.823 7.823 grid_integrate_task_list 119 12.3 7.565 7.633 7.565 7.633 prepare_preconditioner 11 7.9 0.000 0.000 7.441 7.443 make_preconditioner 11 8.9 0.000 0.000 7.441 7.443 init_scf_run 11 5.9 0.000 0.000 6.919 6.919 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.919 6.919 qs_ot_get_derivative 108 11.5 0.002 0.002 6.784 6.788 hybrid_alltoall_any 4725 16.4 4.860 4.868 6.670 6.679 make_images_data 4572 15.5 0.059 0.059 6.553 6.567 potential_pw2rs 119 12.3 0.038 0.038 6.545 6.546 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.262 6.522 multiply_cannon_multrec 4572 15.5 2.027 2.093 6.300 6.354 mp_alltoall_z22v 1201 15.6 4.382 4.459 4.382 4.459 ot_diis_step 108 11.5 0.006 0.006 4.356 4.356 build_core_ppl_forces 11 5.9 4.024 4.113 4.024 4.113 wfi_extrapolate 11 7.9 0.001 0.001 4.074 4.074 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.997 4.045 dbcsr_mm_accdrv_process 9594 16.2 1.070 1.194 3.892 3.892 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.788 3.789 apply_single 119 13.6 0.001 0.001 3.788 3.789 mp_waitall_1 64495 16.9 3.737 3.764 3.737 3.764 dbcsr_complete_redistribute 329 12.2 1.282 1.284 3.344 3.607 qs_ot_get_p 119 10.4 0.001 0.002 3.575 3.576 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.458 3.459 calculate_dm_sparse 119 9.5 0.001 0.001 3.366 3.368 multiply_cannon_sync_h2d 4572 15.5 3.051 3.156 3.051 3.156 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.142 3.142 transfer_rs2pw 487 10.6 0.008 0.008 2.662 2.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.771 2.773 pw_poisson_solve 119 10.3 0.003 0.003 2.743 2.752 yz_to_x 606 14.1 0.476 0.481 2.710 2.750 x_to_yz 595 15.2 0.521 0.527 2.668 2.695 qs_create_task_list 11 7.9 0.000 0.000 2.578 2.626 generate_qs_task_list 11 8.9 1.159 1.168 2.577 2.625 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.593 2.594 transfer_rs2pw_140 130 11.5 1.553 1.575 2.214 2.395 calculate_first_density_matrix 1 7.0 0.000 0.000 2.377 2.377 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.347 2.349 jit_kernel_multiply 10 15.5 2.201 2.326 2.201 2.326 cp_fm_cholesky_invert 11 10.9 2.324 2.324 2.324 2.324 qs_ot_p2m_diag 50 11.0 0.088 0.090 2.318 2.320 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.243 2.244 pw_gpu_fg 606 14.1 2.183 2.184 2.183 2.184 build_core_ppl 11 7.9 2.078 2.112 2.078 2.112 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.085 2.085 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=102.269, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.122, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.316, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.565, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.86, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.382, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.024, 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 0.031 93.661 93.661 qs_mol_dyn_low 1 2.0 0.005 0.005 93.224 93.227 qs_forces 11 3.9 0.002 0.002 93.174 93.174 qs_energies 11 4.9 0.001 0.001 81.974 81.974 scf_env_do_scf 11 5.9 0.001 0.001 65.941 65.941 velocity_verlet 10 3.0 0.001 0.002 59.162 59.179 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.885 54.885 rebuild_ks_matrix 107 8.3 0.001 0.001 25.171 25.173 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 25.170 25.172 dbcsr_multiply_generic 1966 12.4 0.133 0.134 23.646 23.676 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.028 23.030 qs_scf_new_mos 96 7.5 0.001 0.001 19.034 19.039 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.033 19.038 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.615 17.630 calculate_rho_elec 107 8.7 0.796 0.802 17.614 17.629 ot_scf_mini 96 9.5 0.003 0.003 17.298 17.299 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.178 15.203 sum_up_and_integrate 107 10.3 0.004 0.004 13.437 13.464 integrate_v_rspace 107 11.3 0.319 0.319 13.352 13.379 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.060 13.062 multiply_cannon 1966 13.4 0.302 0.308 11.806 11.918 init_scf_loop 11 6.9 0.000 0.000 10.973 10.973 multiply_cannon_loop 1966 14.4 0.234 0.239 10.756 10.767 make_m2s 3932 13.4 0.041 0.041 10.330 10.446 make_images 3932 14.4 1.077 1.120 10.169 10.284 ot_mini 96 10.5 0.001 0.001 10.021 10.023 density_rs2pw 107 9.7 0.007 0.007 9.841 9.944 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.710 8.710 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.913 8.010 pw_gpu_r3dc1d_3d_ps 546 13.1 2.140 2.155 7.794 7.807 prepare_preconditioner 11 7.9 0.000 0.000 7.609 7.612 make_preconditioner 11 8.9 0.000 0.000 7.609 7.612 pw_gpu_c1dr3d_3d_ps 535 14.2 2.017 2.038 7.358 7.395 grid_integrate_task_list 107 12.3 7.184 7.210 7.184 7.210 grid_collocate_task_list 107 9.7 6.949 7.025 6.949 7.025 init_scf_run 11 5.9 0.000 0.000 6.650 6.650 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.649 6.649 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.374 6.635 hybrid_alltoall_any 4079 16.3 4.470 4.590 6.235 6.237 make_images_data 3932 15.4 0.051 0.051 6.084 6.091 qs_ot_get_derivative 96 11.5 0.002 0.002 6.039 6.043 multiply_cannon_multrec 3932 15.4 1.791 1.815 5.909 5.910 potential_pw2rs 107 12.3 0.034 0.034 5.849 5.850 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.255 4.410 build_core_ppl_forces 11 5.9 4.004 4.105 4.004 4.105 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.015 4.044 ot_diis_step 96 11.5 0.005 0.005 3.961 3.961 mp_alltoall_z22v 1081 15.6 3.848 3.866 3.848 3.866 wfi_extrapolate 11 7.9 0.001 0.001 3.799 3.799 dbcsr_mm_accdrv_process 8450 16.1 1.012 1.454 3.774 3.790 dbcsr_complete_redistribute 317 12.2 1.258 1.260 3.517 3.783 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.555 3.559 apply_single 107 13.6 0.001 0.001 3.555 3.559 qs_create_task_list 11 7.9 0.000 0.000 3.394 3.520 generate_qs_task_list 11 8.9 1.423 1.434 3.393 3.520 mp_waitall_1 55487 16.8 3.387 3.478 3.387 3.478 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.142 3.142 calculate_dm_sparse 107 9.5 0.001 0.001 3.116 3.119 qs_ot_get_p 107 10.4 0.001 0.001 3.087 3.088 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.775 2.775 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.741 2.770 multiply_cannon_sync_h2d 3932 15.4 2.734 2.753 2.734 2.753 jit_kernel_multiply 12 15.5 2.210 2.634 2.210 2.634 transfer_rs2pw 439 10.6 0.007 0.007 2.382 2.506 pw_poisson_solve 107 10.3 0.003 0.003 2.444 2.447 calculate_first_density_matrix 1 7.0 0.000 0.000 2.408 2.408 yz_to_x 546 14.1 0.426 0.432 2.390 2.400 x_to_yz 535 15.2 0.464 0.466 2.349 2.351 cp_fm_cholesky_invert 11 10.9 2.311 2.311 2.311 2.311 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.256 2.257 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.170 2.196 build_core_ppl 11 7.9 2.087 2.117 2.087 2.117 transfer_rs2pw_140 118 11.5 1.400 1.425 1.983 2.117 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.796 2.059 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.013 2.014 qs_ot_p2m_diag 44 11.0 0.076 0.076 2.011 2.012 build_overlap_matrix_low 22 6.9 1.893 1.916 1.985 2.008 pw_gpu_fg 546 14.1 1.977 2.001 1.977 2.001 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.661, 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=67.206, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.184, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.949, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.47, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.004, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.848, 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 0.041 0.043 245.420 245.420 qs_mol_dyn_low 1 2.0 0.005 0.005 244.679 244.682 qs_forces 11 3.9 0.002 0.002 244.628 244.628 qs_energies 11 4.9 0.001 0.001 212.410 212.411 velocity_verlet 10 3.0 0.001 0.002 192.208 192.225 scf_env_do_scf 11 5.9 0.001 0.002 191.170 191.171 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 166.758 166.758 rebuild_ks_matrix 117 8.5 0.001 0.001 126.292 126.297 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.291 126.296 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.476 112.482 fft_wrap_pw1pw2 2000 12.9 0.045 0.046 70.494 70.525 qs_vxc_create 117 10.5 0.002 0.002 67.172 67.206 xc_vxc_pw_create 117 11.5 1.513 1.519 67.169 67.204 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.009 66.774 66.818 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.769 61.778 calculate_rho_elec 117 8.9 1.285 1.285 61.768 61.777 sum_up_and_integrate 117 10.5 0.005 0.005 44.482 44.644 integrate_v_rspace 117 11.5 0.218 0.219 44.287 44.448 grid_collocate_task_list 117 9.9 41.727 41.873 41.727 41.873 xc_pw_derive 702 13.5 0.009 0.009 39.219 39.299 xc_rho_set_and_dset_create 117 12.5 0.943 0.946 39.233 39.262 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.742 10.796 37.733 37.770 grid_integrate_task_list 117 12.5 32.915 33.086 32.915 33.086 pw_gpu_r3dc1d_3d_ps 947 14.5 9.727 9.736 32.703 32.770 xc_pw_divergence 117 12.5 0.005 0.005 25.995 26.048 init_scf_loop 14 6.8 0.001 0.001 24.346 24.346 mp_alltoall_z22v 2000 16.9 19.006 19.123 19.006 19.123 density_rs2pw 117 9.9 0.009 0.009 18.719 18.887 dbcsr_multiply_generic 2035 12.5 0.147 0.149 18.382 18.549 xc_functional_eval 117 13.5 0.002 0.002 17.847 17.888 pbe_lda_eval 117 14.5 17.845 17.887 17.845 17.887 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.393 17.585 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.625 14.626 qs_scf_new_mos 106 7.8 0.001 0.001 13.674 13.674 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.673 13.674 x_to_yz 1053 16.2 2.617 2.622 12.683 12.758 ot_scf_mini 106 9.8 0.003 0.003 12.236 12.242 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.671 11.671 potential_pw2rs 117 12.5 0.060 0.060 11.153 11.164 yz_to_x 947 15.5 1.848 1.850 10.789 10.828 multiply_cannon 2035 13.5 0.306 0.307 9.191 9.210 init_scf_run 11 5.9 0.000 0.000 9.069 9.070 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.069 9.069 build_core_ppl_forces 11 5.9 8.874 9.046 8.874 9.046 prepare_preconditioner 14 7.8 0.000 0.000 8.582 8.583 make_preconditioner 14 8.8 0.000 0.000 8.582 8.583 pw_gpu_sf 1053 16.2 8.395 8.403 8.395 8.403 multiply_cannon_loop 2035 14.5 0.246 0.248 8.138 8.140 make_m2s 4070 13.5 0.045 0.045 7.623 7.632 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.567 7.592 pw_gpu_fg 947 15.5 7.531 7.551 7.531 7.551 make_images 4070 14.5 1.031 1.032 7.438 7.446 ot_mini 106 10.8 0.001 0.001 7.378 7.381 wfi_extrapolate 11 7.9 0.001 0.002 7.010 7.010 pw_gpu_ffc 1053 16.2 5.895 5.946 5.895 5.946 build_overlap_matrix_low 22 6.9 5.497 5.506 5.577 5.587 build_kinetic_matrix_low 22 6.9 5.245 5.269 5.335 5.358 pw_poisson_solve 117 10.5 0.003 0.003 4.868 4.879 pw_gpu_cff 947 15.5 4.592 4.593 4.592 4.593 qs_ot_get_derivative 106 11.8 0.002 0.002 4.539 4.543 transfer_rs2pw 479 10.8 0.009 0.010 4.345 4.528 make_full_single_inverse 14 9.8 0.002 0.002 4.337 4.337 multiply_cannon_multrec 4070 15.5 1.754 1.785 4.292 4.335 pw_derive 1053 13.8 4.157 4.158 4.157 4.158 make_images_data 4070 15.5 0.055 0.056 4.002 4.014 hybrid_alltoall_any 4213 16.4 2.785 2.792 3.987 3.994 transfer_rs2pw_200 128 11.7 2.605 2.654 3.611 3.801 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.724 3.739 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.470 3.624 build_core_ppl 11 7.9 3.464 3.480 3.464 3.480 mp_waitall_1 57459 16.9 3.449 3.470 3.449 3.470 transfer_pw2rs 479 13.4 0.006 0.006 3.137 3.137 ot_diis_step 106 11.8 0.006 0.006 2.818 2.818 pw_copy 1755 13.0 2.796 2.810 2.796 2.810 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.743 2.744 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.706 2.733 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.702 2.704 gev_build_subspace 23 11.5 0.011 0.011 2.534 2.534 transfer_pw2rs_200 128 14.1 1.618 1.618 2.518 2.521 qs_create_task_list 11 7.9 0.000 0.000 2.429 2.444 generate_qs_task_list 11 8.9 1.375 1.389 2.429 2.444 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.405 2.407 apply_single 120 13.8 0.001 0.001 2.405 2.407 dbcsr_complete_redistribute 323 11.8 0.910 0.937 2.167 2.365 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.318 2.345 2.324 2.351 dbcsr_mm_accdrv_process 9388 16.2 0.678 0.750 2.273 2.286 pw_poisson_set 118 11.5 0.004 0.004 2.191 2.202 calculate_dm_sparse 117 9.7 0.001 0.001 2.163 2.168 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 1.996 2.001 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.965 1.965 pw_integral_ab_c1d_c1d_gs 117 11.5 1.861 1.862 1.895 1.900 qs_ot_get_p 120 10.5 0.001 0.001 1.777 1.787 multiply_cannon_sync_h2d 4070 15.5 1.756 1.776 1.756 1.776 pw_axpy 1170 12.0 1.624 1.627 1.624 1.627 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.347 1.503 dbcsr_special_finalize 6105 15.5 0.034 0.035 1.485 1.491 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.424 1.485 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.474 1.478 cp_fm_cholesky_invert 14 10.8 1.381 1.381 1.381 1.381 dbcsr_merge_single_wm 4070 16.5 0.133 0.133 1.373 1.377 mp_sendrecv_dv 479 12.8 1.232 1.366 1.232 1.366 dbcsr_dot 1125 12.2 1.207 1.220 1.293 1.300 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.260 1.299 calculate_rho_core 11 7.9 0.167 0.167 1.243 1.272 calculate_first_density_matrix 1 7.0 0.000 0.000 1.213 1.213 jit_kernel_multiply 12 15.1 1.066 1.131 1.066 1.131 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.925 0.977 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.969 0.970 dbcsr_sort_data 4070 17.5 0.960 0.963 0.960 0.963 dbcsr_finalize 4628 13.9 0.060 0.060 0.886 0.931 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.775 0.930 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.852 0.852 build_core_ppnl_forces 11 5.9 0.821 0.830 0.821 0.830 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.822 0.824 dbcsr_merge_all 4098 15.1 0.179 0.183 0.776 0.821 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.808 0.809 calculate_ptrace_kp 234 9.5 0.001 0.001 0.807 0.808 dbcsr_copy 7812 13.3 0.204 0.205 0.803 0.806 mp_alltoall_d11v 1899 13.8 0.780 0.794 0.780 0.794 cp_fm_cholesky_decompose 28 10.5 0.718 0.770 0.718 0.770 grid_create_task_list 11 9.9 0.734 0.744 0.734 0.744 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.725 0.725 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.704 0.713 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.689 0.689 cp_fm_diag_elpa_base 19 14.0 0.677 0.679 0.688 0.688 mp_sum_d 3821 11.6 0.512 0.672 0.512 0.672 make_images_pack 4070 15.5 0.648 0.649 0.662 0.664 qs_init_subsys 1 2.0 0.001 0.001 0.649 0.649 qs_env_setup 1 3.0 0.000 0.000 0.641 0.642 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.641 0.641 pw_env_rebuild 1 5.0 0.000 0.000 0.640 0.641 cp_fm_uplo_to_full 47 13.4 0.479 0.638 0.479 0.638 pw_grid_setup 4 6.0 0.000 0.000 0.614 0.615 pw_grid_setup_internal 4 7.0 0.007 0.008 0.603 0.604 transfer_rs2pw_70 117 11.9 0.392 0.392 0.568 0.575 make_basis_sm 14 9.3 0.001 0.001 0.566 0.567 mp_sum_l 6134 13.5 0.384 0.554 0.384 0.554 pw_zero 585 13.0 0.553 0.553 0.553 0.553 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.552 0.552 dbcsr_copy_into_existing 22 7.9 0.542 0.547 0.543 0.548 acc_transpose_blocks 4070 15.5 0.024 0.025 0.532 0.544 dbcsr_mm_accdrv_process_sort 9388 17.2 0.529 0.536 0.529 0.536 pw_grid_sort 4 8.0 0.360 0.360 0.486 0.486 transfer_pw2rs_70 117 14.5 0.315 0.316 0.482 0.485 dbcsr_sort_indices 10929 16.5 0.443 0.446 0.443 0.446 calculate_ecore_overlap 22 5.9 0.002 0.002 0.240 0.445 parallel_gemm_fm_cosma 96 8.9 0.414 0.415 0.414 0.415 ot_scf_init 14 7.8 0.002 0.002 0.414 0.414 compute_matrix_w 11 5.9 0.000 0.000 0.413 0.413 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.413 0.413 reorthogonalize_vectors 10 9.0 0.000 0.000 0.396 0.396 dbcsr_data_copy_aa2 2343 15.5 0.370 0.393 0.370 0.393 mp_alltoall_i22 633 13.6 0.205 0.359 0.205 0.359 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.225 0.227 0.345 0.348 dbcsr_desymmetrize_deep 143 11.8 0.088 0.089 0.333 0.337 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.332 0.336 dbcsr_add_d 1795 13.1 0.003 0.003 0.325 0.327 dbcsr_add_anytype 1795 14.1 0.174 0.176 0.322 0.323 setup_rec_index_2d 4070 14.5 0.308 0.309 0.308 0.309 distribute_tasks 11 9.9 0.304 0.309 0.304 0.309 pw_scale 468 12.0 0.301 0.307 0.301 0.307 integrate_v_core_rspace 11 7.9 0.069 0.070 0.303 0.305 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.268 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.266 0.267 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.261 0.263 pw_multiply_with 117 11.5 0.260 0.262 0.260 0.262 dbcsr_make_untransposed_blocks 2481 13.4 0.242 0.243 0.254 0.256 dbcsr_create_new 22975 14.8 0.109 0.111 0.243 0.252 acc_transpose_blocks_kernels 4070 16.5 0.052 0.053 0.242 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.42, 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=123.18499999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.727, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=32.915, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.006, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.845, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.742, 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 0.190 0.191 1025.751 1025.752 qs_mol_dyn_low 1 2.0 0.004 0.004 1023.458 1023.461 qs_forces 11 3.9 0.002 0.002 1023.407 1023.407 qs_energies 11 4.9 0.001 0.001 920.750 920.751 scf_env_do_scf 11 5.9 0.001 0.002 881.483 881.484 velocity_verlet 10 3.0 0.002 0.002 815.914 815.932 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 791.151 791.151 rebuild_ks_matrix 117 8.5 0.001 0.001 738.328 738.335 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 738.327 738.334 qs_ks_update_qs_env 119 7.8 0.001 0.002 650.552 650.559 qs_vxc_create 117 10.5 0.003 0.003 494.777 494.793 xc_vxc_pw_create 117 11.5 4.761 4.767 494.774 494.790 fft_wrap_pw1pw2 3053 12.6 0.071 0.071 439.311 439.405 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 421.326 421.356 xc_rho_set_and_dset_create 117 12.5 6.103 6.121 364.896 365.013 xc_functional_eval 234 13.5 0.004 0.004 260.411 260.496 libxc_spin_unpolarized_eval 234 14.5 260.402 260.487 260.408 260.492 qs_rho_update_rho_low 117 7.9 0.001 0.001 230.022 230.025 calculate_rho_elec 234 8.9 7.006 7.023 230.021 230.024 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.403 123.694 220.368 220.369 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.017 125.249 218.854 218.948 sum_up_and_integrate 117 10.5 0.008 0.008 188.564 189.034 xc_pw_derive 702 13.5 0.011 0.011 188.525 188.606 integrate_v_rspace 234 11.5 0.436 0.437 187.679 188.150 density_rs2pw 234 9.9 0.021 0.021 168.438 168.832 xc_pw_divergence 117 12.5 0.006 0.007 123.746 123.824 potential_pw2rs 234 12.5 0.289 0.292 98.738 98.987 init_scf_loop 13 6.8 0.001 0.001 90.264 90.264 grid_integrate_task_list 234 12.5 88.503 89.222 88.503 89.222 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 88.565 88.566 mp_alltoall_z22v 3053 16.6 74.636 75.342 74.636 75.342 grid_collocate_task_list 234 9.9 54.372 54.794 54.372 54.794 yz_to_x 1532 15.1 7.805 7.811 46.288 46.672 x_to_yz 1521 16.1 9.645 9.648 45.798 46.121 transfer_rs2pw 947 10.9 0.020 0.021 36.538 36.994 transfer_rs2pw_400 245 11.8 26.255 26.531 31.994 32.407 pw_gpu_sf 1521 16.1 31.179 31.225 31.179 31.225 pw_gpu_fg 1532 15.1 30.161 30.214 30.161 30.214 transfer_pw2rs 947 13.5 0.016 0.016 29.880 29.882 transfer_pw2rs_400 245 14.3 21.312 21.621 26.560 26.579 init_scf_run 11 5.9 0.000 0.000 25.010 25.010 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.009 25.010 wfi_extrapolate 11 7.9 0.002 0.002 21.371 21.371 pw_gpu_ffc 1521 16.1 19.961 19.973 19.961 19.973 dbcsr_multiply_generic 2100 12.6 0.148 0.151 18.885 19.372 pw_poisson_solve 117 10.5 0.004 0.004 18.108 18.120 pw_gpu_cff 1532 15.1 17.235 17.241 17.235 17.241 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.149 14.249 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.969 14.077 qs_scf_new_mos 106 7.8 0.001 0.001 13.782 13.785 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.781 13.784 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.747 13.747 pw_derive 1053 13.8 12.571 12.600 12.571 12.600 ot_scf_mini 106 9.8 0.003 0.003 12.353 12.358 pw_copy 2223 13.1 9.590 9.628 9.590 9.628 multiply_cannon 2100 13.6 0.312 0.316 9.260 9.261 mp_waitall_1 59747 17.0 8.767 9.034 8.767 9.034 pw_integral_ab_c1d_c1d_gs 117 11.5 8.349 8.530 8.613 8.641 prepare_preconditioner 13 7.8 0.000 0.000 8.494 8.494 make_preconditioner 13 8.8 0.000 0.000 8.494 8.494 multiply_cannon_loop 2100 14.6 0.252 0.254 8.219 8.228 mp_sendrecv_dv 947 12.9 6.973 7.687 6.973 7.687 make_m2s 4200 13.6 0.045 0.046 7.576 7.585 ot_mini 106 10.8 0.001 0.001 7.480 7.484 make_images 4200 14.6 1.023 1.023 7.393 7.402 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.119 7.185 pw_poisson_set 118 11.5 0.006 0.006 7.006 7.017 build_core_ppl_forces 11 5.9 6.477 6.621 6.477 6.621 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.229 6.264 pw_axpy 1638 11.7 6.104 6.109 6.104 6.109 calculate_rho_core 11 7.9 0.450 0.451 5.058 5.095 build_overlap_matrix_low 22 6.9 4.768 4.807 4.843 4.882 build_kinetic_matrix_low 22 6.9 4.606 4.635 4.691 4.720 qs_ot_get_derivative 106 11.8 0.002 0.002 4.641 4.647 multiply_cannon_multrec 4200 15.6 1.778 1.779 4.343 4.357 make_full_single_inverse 13 9.8 0.002 0.002 4.101 4.102 hybrid_alltoall_any 4338 16.5 2.752 2.758 3.970 3.986 make_images_data 4200 15.6 0.056 0.057 3.961 3.973 transfer_rs2pw_140 234 11.9 2.821 2.838 3.811 3.860 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.608 3.748 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.884 2.944 ot_diis_step 106 11.8 0.006 0.006 2.818 2.818 transfer_pw2rs_140 234 14.5 1.717 1.729 2.678 2.697 build_core_ppl 11 7.9 2.639 2.688 2.639 2.688 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.583 2.584 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.543 2.544 dbcsr_complete_redistribute 312 11.8 1.003 1.020 2.311 2.462 gev_build_subspace 22 11.5 0.010 0.010 2.389 2.389 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.377 2.378 apply_single 119 13.8 0.001 0.001 2.376 2.378 dbcsr_mm_accdrv_process 9484 16.3 0.472 0.615 2.298 2.313 pw_zero 702 12.6 2.239 2.244 2.239 2.244 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.191 2.194 2.196 2.200 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.131 2.136 calculate_dm_sparse 117 9.7 0.001 0.001 2.130 2.132 qs_init_subsys 1 2.0 0.001 0.001 2.021 2.021 qs_env_setup 1 3.0 0.000 0.000 2.012 2.013 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.012 2.013 pw_env_rebuild 1 5.0 0.000 0.000 2.012 2.013 pw_grid_setup 4 6.0 0.000 0.000 1.947 1.948 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.939 1.941 qs_create_task_list 11 7.9 0.000 0.000 1.819 1.924 generate_qs_task_list 11 8.9 0.914 0.928 1.819 1.923 pw_grid_setup_internal 4 7.0 0.021 0.022 1.914 1.915 multiply_cannon_sync_h2d 4200 15.6 1.749 1.785 1.749 1.785 qs_ot_get_p 119 10.6 0.001 0.001 1.776 1.777 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.691 1.711 mp_sum_d 3883 11.6 1.203 1.660 1.203 1.660 pw_grid_sort 4 8.0 1.164 1.173 1.569 1.583 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.491 1.492 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.346 1.486 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.454 1.454 jit_kernel_multiply 13 15.1 1.290 1.447 1.290 1.447 dbcsr_merge_single_wm 4200 16.6 0.134 0.136 1.374 1.375 mp_sum_l 6329 13.5 0.876 1.368 0.876 1.368 integrate_v_core_rspace 11 7.9 0.152 0.152 1.348 1.352 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.283 1.308 cp_fm_cholesky_invert 13 10.8 1.308 1.308 1.308 1.308 dbcsr_dot 1134 12.2 1.198 1.203 1.276 1.281 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.198 1.213 calculate_first_density_matrix 1 7.0 0.000 0.000 1.187 1.188 pw_scale 585 11.9 1.113 1.116 1.113 1.116 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1025.751, 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=353.78999999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=260.402, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.017, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.403, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.503, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.636, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.021 103.432 103.432 qs_energies 1 2.0 0.000 0.000 103.110 103.111 mp2_main 1 3.0 0.000 0.000 96.430 96.431 mp2_gpw_main 1 4.0 0.000 0.000 94.762 94.764 rpa_ri_compute_en 1 5.0 0.000 0.000 86.724 86.726 rpa_num_int 1 6.0 0.001 0.001 86.715 86.717 dbt_total 2336 9.6 0.021 0.021 69.074 69.074 compute_mat_P_omega 1 7.0 0.001 0.002 68.585 68.585 compute_mat_P_omega_contract 10 8.0 5.186 5.224 68.282 68.292 dbt_contract 787 11.0 0.047 0.047 45.683 45.685 dbt_tas_total 1149 12.2 0.137 0.139 35.711 35.711 dbt_tas_multiply 807 12.1 0.003 0.003 35.022 35.023 dbt_tas_dbm 807 14.1 0.006 0.006 27.422 27.422 dbm_multiply 807 16.1 26.120 26.278 26.120 26.278 compute_mat_P_omega_calc_M_occ 250 9.0 5.191 5.232 23.891 23.891 dbt_copy 1107 10.7 0.064 0.064 23.682 23.699 dbt_tas_mm_1N 524 15.1 0.002 0.003 17.693 17.927 dbt_reshape 594 11.8 6.694 6.726 16.105 16.219 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.061 15.061 compute_QP_energies 1 7.0 0.000 0.000 12.168 12.168 compute_self_energy_cubic_gw 1 8.0 0.116 0.119 12.167 12.167 dbt_tas_reserve_blocks_index 3266 14.3 0.665 0.667 10.171 10.215 dbm_reserve_blocks 3634 15.3 9.786 9.832 9.786 9.832 dbt_crop 1042 12.0 6.543 6.580 8.740 8.808 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.805 8.806 dbt_reserve_blocks_index 2347 13.0 0.325 0.329 8.626 8.629 dbt_reserve_blocks_index_array 2289 12.1 0.010 0.011 8.426 8.440 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.028 8.028 mp_waitall_2 2656 15.9 7.644 7.651 7.644 7.651 dbt_tas_mm_2 251 15.0 0.003 0.003 7.532 7.532 dbt_communicate_buffer 594 12.8 0.012 0.013 6.906 6.920 scf_env_do_scf 1 3.0 0.000 0.000 6.140 6.140 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.140 6.140 contract_cubic_gw 21 9.0 0.000 0.000 5.791 5.791 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.494 5.506 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.324 5.338 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.449 4.488 multiply_cannon 30 9.1 0.008 0.012 4.257 4.293 multiply_cannon_loop 30 10.1 0.004 0.005 4.202 4.239 dbt_tas_copy 511 11.5 2.424 2.465 4.119 4.203 multiply_cannon_multrec 60 11.1 0.234 0.247 3.673 3.676 get_2c_integrals 1 6.0 0.000 0.000 3.627 3.627 qs_scf_new_mos 17 5.0 0.000 0.000 3.138 3.170 dbcsr_mm_accdrv_process 328 12.3 0.021 0.022 3.159 3.162 jit_kernel_multiply 17 11.6 3.131 3.134 3.131 3.134 compute_2c_integrals 1 7.0 0.000 0.000 2.864 2.864 trace_sigma_gw 21 9.0 0.385 0.396 2.770 2.770 mp_sync 8688 11.6 2.468 2.535 2.468 2.535 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.489 2.491 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.471 2.479 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.458 2.460 rebuild_ks_matrix 17 6.0 0.000 0.000 2.451 2.453 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.212 0.213 2.277 2.439 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.374 2.395 dbm_copy 1614 15.1 2.340 2.361 2.340 2.361 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.287 2.307 build_3c_integrals 5 6.0 1.474 1.501 2.116 2.279 fill_fm_L_from_L_loc_non_block 1 9.0 2.188 2.206 2.188 2.206 dbt_split_copyback 70 10.6 0.876 0.876 2.176 2.183 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=103.432, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=46.645, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.12, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.786, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.644, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.694, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.543, 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 0.024 0.025 196.518 196.518 qs_forces 1 2.0 0.000 0.000 196.039 196.039 rebuild_ks_matrix 7 6.6 0.000 0.000 192.083 192.084 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 192.083 192.084 hfx_ks_matrix 7 8.6 0.000 0.000 188.169 188.178 dbt_total 849 11.0 0.009 0.009 140.624 140.624 hfx_ri_update_ks 7 9.6 0.000 0.000 104.781 104.781 hfx_ri_update_ks_Pmat 7 10.6 21.484 21.607 104.776 104.776 qs_energies 1 3.0 0.000 0.000 99.903 99.903 scf_env_do_scf 1 4.0 0.000 0.000 98.013 98.013 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 96.096 96.097 qs_ks_update_qs_env 8 6.0 0.000 0.000 95.994 95.994 hfx_ri_update_forces 1 7.0 1.057 1.059 83.386 83.395 dbt_contract 207 12.4 0.049 0.049 79.751 79.751 dbt_tas_total 369 13.4 0.076 0.076 66.046 66.046 dbt_tas_multiply 216 13.5 0.001 0.001 63.157 63.157 dbt_copy 423 11.8 0.044 0.045 55.919 56.384 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 52.507 52.507 dbt_tas_dbm 216 15.5 0.002 0.002 49.393 49.393 hfx_ri_forces_Pmat_3c 1 8.0 3.313 3.355 48.318 48.329 dbm_multiply 216 17.5 46.682 46.841 46.682 46.841 init_scf_loop 2 5.0 0.000 0.000 45.505 45.505 dbt_reshape 175 13.2 18.536 18.569 42.366 42.868 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.642 29.642 precalc_derivatives 1 8.0 1.914 1.931 29.142 29.142 mp_waitall_2 1022 16.5 22.045 22.282 22.045 22.282 dbt_tas_mm_2 91 16.5 0.001 0.001 20.643 20.643 dbt_communicate_buffer 175 14.2 0.005 0.005 18.113 18.312 dbt_tas_reserve_blocks_index 1323 15.4 1.761 1.774 17.978 18.066 dbm_reserve_blocks 1491 16.3 16.846 16.949 16.846 16.949 dbt_crop 372 13.7 12.755 12.906 16.543 16.561 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.102 16.102 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.506 15.680 build_3c_derivatives 3 9.0 2.436 2.500 15.623 15.624 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.783 14.783 dbt_reserve_blocks_index 889 14.5 0.639 0.641 14.492 14.525 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.205 14.244 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.940 13.940 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.056 11.077 dbt_tas_copy 248 12.5 4.225 4.266 8.111 8.117 mp_sync 2901 12.8 6.374 7.186 6.374 7.186 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.361 5.361 dbt_tas_replicate 168 15.1 2.312 2.345 5.043 5.103 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.644 4.645 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.661 1.673 4.359 4.372 dbt_tas_reserve_blocks_templat 266 13.6 0.105 0.107 3.941 3.990 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 3.950 3.989 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=196.518, 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=70.925, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.682, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.045, 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=21.484, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.536, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.846, 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 0.015 103.852 103.852 qs_energies 1 2.0 0.000 0.000 103.652 103.653 mp2_main 1 3.0 0.000 0.000 96.388 96.388 mp2_gpw_main 1 4.0 0.001 0.001 95.969 95.969 mp2_ri_gpw_compute_in 1 5.0 0.558 0.564 51.417 51.438 mp2_ri_gpw_compute_en 1 5.0 0.094 0.094 44.488 44.509 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.067 43.083 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.994 13.055 41.758 41.760 dbcsr_multiply_generic 2666 8.0 0.164 0.164 22.388 22.567 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 21.466 21.647 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.739 0.742 16.572 16.616 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 15.925 16.108 local_gemm 1040 8.0 15.833 15.880 15.833 15.880 make_m2s 5332 9.0 0.057 0.059 12.853 12.887 make_images 5332 10.0 2.286 2.289 12.662 12.700 multiply_cannon 2666 9.0 0.421 0.427 8.856 9.069 hybrid_alltoall_any 6683 11.6 8.468 8.508 8.747 8.787 make_images_data 5332 11.0 0.072 0.073 8.661 8.701 multiply_cannon_loop 2666 10.0 0.205 0.209 7.663 7.868 integrate_v_rspace 1338 8.0 1.073 1.078 7.799 7.813 get_2c_integrals 1 6.0 0.004 0.005 7.788 7.789 fft_wrap_pw1pw2 26668 10.4 0.149 0.152 7.530 7.554 collocate_function 1328 8.0 5.143 5.258 7.045 7.201 compute_2c_integrals 1 7.0 0.007 0.008 7.200 7.201 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.914 7.021 mp2_eri_2c_integrate_gpw 1 9.0 2.142 2.221 6.899 6.998 scf_env_do_scf 1 3.0 0.000 0.000 6.377 6.378 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.377 6.378 mp2_ri_gpw_compute_en_comm 221 7.0 1.040 1.053 5.925 6.076 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.575 3.579 5.434 5.444 grid_integrate_task_list 1338 9.0 5.398 5.408 5.398 5.408 mp2_ri_gpw_compute_en_ener 1040 7.0 5.091 5.138 5.091 5.138 qs_scf_new_mos 10 5.0 0.000 0.000 4.697 4.698 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.320 4.322 multiply_cannon_multrec 2676 11.0 1.787 1.877 3.894 3.996 mp_sendrecv_dm3 442 8.0 3.842 3.974 3.842 3.974 pw_gpu_r3dc1d_3d 13282 12.2 3.621 3.655 3.621 3.655 eigensolver 11 5.8 0.002 0.002 3.370 3.372 potential_pw2rs 2666 10.0 0.104 0.105 2.679 2.713 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.659 2.660 cp_fm_diag_elpa_base 11 7.8 2.571 2.590 2.658 2.658 pw_gpu_c1dr3d_3d 13280 12.7 2.654 2.657 2.654 2.657 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.299 2.313 replicate_iaK_2intgroup 1 6.0 2.165 2.165 2.305 2.305 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.273 2.299 collocate_single_gaussian 1328 10.0 0.101 0.103 2.281 2.292 fill_local_i_aL 884 7.5 2.219 2.229 2.219 2.229 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.151 2.188 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.852, 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=56.016000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.833, 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=12.994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.468, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.398, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.143, 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 0.077 0.080 207.461 207.461 qs_energies 1 2.0 0.000 0.000 206.353 206.353 scf_env_do_scf 1 3.0 0.000 0.000 192.965 192.965 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.965 192.965 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.901 104.989 rebuild_ks_matrix 15 6.0 0.000 0.000 104.691 104.779 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.691 104.779 qs_vxc_create 15 8.0 0.051 0.102 61.788 61.840 qs_scf_new_mos 15 5.0 0.000 0.001 56.185 56.311 fft_wrap_pw1pw2 1086 10.0 0.028 0.028 54.270 54.292 calculate_dispersion_nonloc 15 9.0 11.046 11.071 52.980 52.981 eigensolver 15 6.0 0.002 0.002 46.767 46.827 sum_up_and_integrate 15 8.0 0.001 0.001 41.343 41.482 integrate_v_rspace 15 9.0 0.048 0.049 41.318 41.458 grid_integrate_task_list 15 10.0 33.801 33.888 33.801 33.888 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.187 29.187 calculate_rho_elec 16 6.0 0.186 0.187 29.187 29.187 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.398 28.401 cp_fm_diag_elpa_base 15 8.0 26.482 27.108 28.392 28.394 pw_gpu_c1dr3d_3d_ps 585 12.1 5.724 5.819 28.149 28.157 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.042 28.067 pw_gpu_r3dc1d_3d_ps 501 11.9 5.291 5.859 26.087 26.118 grid_collocate_task_list 16 7.0 17.300 17.343 17.300 17.343 cp_fm_cholesky_restore 45 7.0 16.362 17.134 16.362 17.134 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.810 13.850 density_rs2pw 16 7.0 0.002 0.002 11.673 11.692 mp_alltoall_z22v 1086 14.0 10.123 10.634 10.123 10.634 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.068 10.068 vdW_energy 15 10.0 9.655 9.670 9.655 9.670 pw_gpu_ffc 585 13.1 9.067 9.078 9.067 9.078 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.718 8.814 xc_vxc_pw_create 15 9.0 0.186 0.186 8.756 8.758 pw_gpu_cff 501 12.9 8.488 8.555 8.488 8.555 potential_pw2rs 15 10.0 0.007 0.007 7.469 7.521 pw_gpu_sf 585 13.1 6.986 7.015 6.986 7.015 pw_gpu_fg 501 12.9 6.523 6.606 6.523 6.606 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.462 6.579 x_to_yz 585 13.1 1.063 1.071 6.338 6.385 yz_to_x 501 12.9 0.881 0.886 5.729 6.180 dbcsr_complete_redistribute 46 8.3 1.735 1.751 5.768 5.857 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.588 5.588 cp_fm_uplo_to_full 30 8.0 3.915 5.247 3.915 5.247 xc_pw_derive 90 11.0 0.001 0.001 5.148 5.151 xc_rho_set_and_dset_create 15 10.0 0.134 0.134 5.057 5.077 build_core_ppnl 1 5.0 4.890 4.894 4.890 4.894 gspace_mixing 14 5.0 0.139 0.140 4.264 4.264 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=207.461, 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=102.47000000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.801, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.482, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.3, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.362, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.046, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.015 2.043 164.344 164.344 qs_energies 1 2.0 0.000 0.000 162.213 162.215 ls_scf 1 3.0 0.000 0.000 155.148 155.149 ls_scf_main 1 4.0 0.000 0.001 143.462 143.464 density_matrix_trs4 5 5.0 0.004 0.004 114.343 114.362 dbcsr_multiply_generic 95 6.2 0.172 0.172 99.086 99.106 multiply_cannon 95 7.2 1.429 1.772 70.398 70.519 multiply_cannon_loop 95 8.2 0.175 0.176 59.167 59.248 multiply_cannon_multrec 190 9.2 45.480 45.619 50.933 51.093 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.218 27.230 make_m2s 190 7.2 0.015 0.015 24.266 24.268 make_images 190 8.2 5.369 5.565 23.712 23.714 matrix_ls_to_qs 5 6.0 0.000 0.000 18.059 18.093 dbcsr_complete_redistribute 11 7.5 10.928 10.993 15.434 15.481 matrix_decluster 5 7.0 0.000 0.000 14.089 14.138 arnoldi_extremal 6 6.2 0.000 0.000 11.471 11.472 arnoldi_normal_ev 6 7.2 0.005 0.005 11.471 11.472 build_subspace 12 8.2 0.032 0.033 11.225 11.225 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.135 11.181 rebuild_ks_matrix 6 7.2 0.000 0.000 10.611 10.612 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.610 10.612 build_dftb_coulomb 6 9.2 0.817 0.829 10.306 10.307 make_images_data 190 9.2 0.006 0.006 10.011 10.253 dbcsr_matrix_vector_mult 310 9.0 0.074 0.075 10.160 10.168 ls_scf_init_scf 1 4.0 0.000 0.000 9.959 9.961 hybrid_alltoall_any 201 10.0 6.587 6.694 9.634 9.868 dbcsr_matrix_vector_mult_local 310 10.0 9.645 9.652 9.649 9.656 tb_ewald_overlap 6 10.2 9.125 9.164 9.125 9.164 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.940 7.945 dbcsr_finalize 277 7.6 0.089 0.091 7.723 7.851 calculate_norms 380 9.2 7.521 7.569 7.521 7.569 dbcsr_merge_all 247 8.6 1.448 1.592 7.100 7.235 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.229 7.231 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.003 7.004 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.415 6.439 build_neighbor_lists_sab_tbe 1 5.0 6.223 6.235 6.223 6.235 setup_rec_index_2d 190 8.2 5.045 5.055 5.045 5.055 dbcsr_copy 443 8.0 0.962 0.985 4.944 4.951 dbcsr_data_new 3509 9.3 4.560 4.913 4.560 4.913 dbcsr_special_finalize 285 9.2 0.005 0.005 4.751 4.762 dbcsr_dot 66 6.3 3.933 3.947 4.419 4.606 dbcsr_sort_indices 643 10.1 4.556 4.578 4.556 4.578 dbcsr_add_d 130 6.0 0.001 0.001 4.424 4.553 dbcsr_add_anytype 130 7.0 1.886 1.892 4.424 4.552 dbcsr_mm_accdrv_process 8119 10.0 0.437 0.495 4.385 4.395 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.746 4.037 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.746 4.037 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.716 4.006 dbcsr_mm_accdrv_init 95 11.2 0.365 0.427 3.715 4.006 dbcsr_copy_into_existing 5 8.0 3.969 3.985 3.970 3.985 dbcsr_mm_accdrv_process_sort 8119 11.0 3.892 3.899 3.892 3.899 tree_to_linear_d 11 10.5 3.621 3.633 3.621 3.633 mp_waitall_1 2666 10.6 3.513 3.615 3.513 3.615 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=164.344, 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=81.645, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.48, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.928, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.645, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.125, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.521, 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 49.160 49.161 lib_test 1 2.0 0.000 0.000 49.150 49.151 dbcsr_run_tests 3 3.0 0.000 0.001 49.149 49.151 test_multiplies_multiproc 3 4.0 0.001 0.001 38.187 38.204 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.656 29.656 multiply_cannon 9 6.0 0.141 0.262 19.317 20.039 multiply_cannon_loop 9 7.0 0.003 0.003 17.766 18.231 multiply_cannon_multrec 18 8.0 9.525 9.950 16.559 17.013 dbcsr_make_random_matrix 9 4.0 7.558 7.572 10.823 10.838 dbcsr_finalize 27 5.7 0.001 0.001 7.448 7.470 dbcsr_merge_all 18 6.5 3.698 3.712 7.328 7.350 dbcsr_mm_accdrv_process 8199 9.0 1.265 1.349 6.796 6.819 dbcsr_redistribute 9 5.0 3.555 3.557 5.981 5.984 make_m2s 18 6.0 0.001 0.001 5.187 5.205 make_images 18 7.0 0.373 0.375 5.152 5.169 dbcsr_mm_accdrv_process_sort 8199 10.0 4.651 4.663 4.651 4.663 make_images_data 18 8.0 0.001 0.001 3.042 3.051 hybrid_alltoall_any 18 9.0 2.504 2.517 2.991 3.002 mp_alltoall_d11v 27 6.0 2.153 2.163 2.153 2.163 tree_to_linear_d 9 7.0 1.865 1.867 1.865 1.867 dbcsr_data_copy_aa2 18 7.5 1.628 1.638 1.628 1.638 dbcsr_data_new 354 7.4 1.233 1.439 1.233 1.439 dbcsr_data_release 507 7.7 1.422 1.430 1.422 1.430 mp_sum_l 61 4.9 0.718 1.408 0.718 1.408 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.718 1.408 dbcsr_checksum 6 5.0 1.000 1.010 1.020 1.020 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.16, 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=20.172999999999995, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.525, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.558, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.651, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.698, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.555, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.046 212.358 212.358 qs_mol_dyn_low 1 2.0 0.004 0.004 210.749 210.784 qs_forces 6 3.8 0.001 0.001 131.428 131.428 qs_energies 6 4.8 0.001 0.001 123.997 123.997 scf_env_do_scf 6 5.8 0.000 0.001 116.917 116.917 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.660 109.660 velocity_verlet 5 3.0 0.003 0.003 102.065 102.116 rebuild_ks_matrix 119 8.1 0.001 0.001 90.563 90.565 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.563 90.564 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.459 85.460 fft_wrap_pw1pw2 2059 12.4 0.043 0.043 71.379 71.391 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.465 68.467 qs_vxc_create 119 10.1 0.002 0.002 57.204 57.205 xc_vxc_pw_create 119 11.1 1.562 1.564 57.202 57.203 qmmm_el_coupling 6 3.8 0.000 0.000 41.747 41.775 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 41.741 41.769 xc_pw_derive 714 13.1 0.009 0.010 40.018 40.042 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.526 39.607 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.746 10.834 38.401 38.441 qmmm_forces 6 3.8 0.001 0.002 34.709 34.709 qmmm_forces_with_gaussian 6 4.8 0.048 0.048 33.928 34.320 qmmm_elec_gaussian_low_G 6 6.8 34.171 34.318 34.171 34.318 pw_gpu_r3dc1d_3d_ps 964 14.0 9.754 9.816 32.922 32.950 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.476 32.865 xc_rho_set_and_dset_create 119 12.1 2.459 2.467 28.574 28.585 qmmm_forces_gaussian_low_G 6 6.8 26.898 27.344 26.898 27.344 xc_pw_divergence 119 12.1 0.006 0.006 26.641 26.651 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.866 24.083 calculate_rho_elec 119 8.3 1.123 1.124 23.865 24.082 mp_alltoall_z22v 2059 16.4 18.416 18.491 18.416 18.491 density_rs2pw 119 9.3 0.008 0.008 17.585 17.797 sum_up_and_integrate 119 10.1 0.004 0.004 16.511 16.518 integrate_v_rspace 119 11.1 0.022 0.022 16.325 16.331 x_to_yz 1095 15.8 2.418 2.435 12.422 12.480 dbcsr_multiply_generic 2598 12.3 0.102 0.105 11.344 11.525 potential_pw2rs 119 12.1 0.035 0.035 10.582 10.583 yz_to_x 964 15.0 1.819 1.823 10.230 10.260 multiply_cannon 2598 13.3 0.230 0.231 9.672 9.935 qs_ks_ddapc 119 10.1 0.002 0.002 9.480 9.501 multiply_cannon_loop 2598 14.3 0.264 0.265 9.169 9.424 pw_gpu_sf 1095 15.8 8.590 8.590 8.590 8.590 pw_gpu_fg 964 15.0 7.929 7.984 7.929 7.984 init_scf_loop 6 6.8 0.000 0.000 7.254 7.254 qs_scf_new_mos 113 7.2 0.001 0.001 7.142 7.143 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.141 7.143 ot_scf_mini 113 9.2 0.002 0.002 6.852 6.855 multiply_cannon_multrec 5196 15.3 3.117 3.152 6.660 6.813 pw_gpu_ffc 1095 15.8 6.626 6.637 6.626 6.637 grid_integrate_task_list 119 12.1 5.720 5.726 5.720 5.726 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.578 5.635 qmmm_forces_with_gaussian_LG 6 7.8 5.578 5.635 5.578 5.635 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.354 5.420 qmmm_elec_with_gaussian_LG 6 7.8 5.354 5.420 5.354 5.420 xc_functional_eval 238 13.1 0.003 0.003 5.340 5.342 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.137 5.137 grid_collocate_task_list 119 9.3 5.115 5.127 5.115 5.127 pw_gpu_cff 964 15.0 4.942 4.947 4.942 4.947 pw_poisson_solve 125 9.9 0.003 0.003 4.916 4.930 init_scf_run 6 5.8 0.000 0.000 4.727 4.727 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.727 4.727 ot_mini 113 10.2 0.001 0.001 4.711 4.712 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=212.358, 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=112.373, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.171, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.898, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.416, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.746, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.754, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container f36a57a99a34 ---> 8228172e9bb4 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6612eb9c4604 ---> Removed intermediate container 6612eb9c4604 ---> edd818b174e8 Step 47/47 : ENTRYPOINT [] ---> Running in de2bece3d00a ---> Removed intermediate container de2bece3d00a ---> 6291adf03873 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 6291adf03873 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: 2026-09-03 07:10:38+00:00