StartDate: 2026-09-02 06:07:00+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: b6ef1009d8c26dd4dff4e678a2e3cba61093fafc CommitTime: 2026-09-02 13:40:19 +0800 CommitAuthor: SY Wang CommitSubject: Avoid executable-stack trampoline in RI-RS grid optimization (#5942) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=b6ef1009d8c26dd4dff4e678a2e3cba61093fafc 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 427.6MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 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: 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 ---> 407e75104d2b Step 35/47 : COPY ./data ./data ---> 727fe58dade2 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 94367e0117da Step 37/47 : COPY ./cmake ./cmake ---> a872b8a98aa6 Step 38/47 : COPY ./CMakeLists.txt . ---> f4fd1321ee09 Step 39/47 : COPY ./CMakePresets.json . ---> a5b8f724f2c3 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 34effaaa6cd0 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1685df0859d8 ==================== 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 (14.4s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1685df0859d8 ---> f9c3e4b7ceec Step 42/47 : COPY ./benchmarks ./benchmarks ---> e3e6e97b6ea9 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 17b14c0eb0e2 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> a3792a70017c Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in a30d3b2a2cf6 ============== 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 0.031 104.358 104.358 qs_mol_dyn_low 1 2.0 0.004 0.005 103.930 103.933 qs_forces 11 3.9 0.002 0.002 103.878 103.878 qs_energies 11 4.9 0.001 0.001 92.373 92.375 scf_env_do_scf 11 5.9 0.001 0.001 76.439 76.439 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.144 65.144 velocity_verlet 10 3.0 0.001 0.002 64.094 64.113 rebuild_ks_matrix 119 8.3 0.001 0.001 28.020 28.022 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.023 28.020 28.021 dbcsr_multiply_generic 2286 12.5 0.154 0.156 26.414 26.551 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.975 25.975 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.590 22.592 calculate_rho_elec 119 8.7 0.895 0.899 22.589 22.591 qs_scf_new_mos 108 7.5 0.001 0.001 21.724 21.741 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.723 21.740 ot_scf_mini 108 9.5 0.003 0.003 19.717 19.718 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.300 17.339 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.869 14.901 sum_up_and_integrate 119 10.3 0.005 0.005 14.777 14.885 integrate_v_rspace 119 11.3 0.359 0.362 14.674 14.782 multiply_cannon 2286 13.5 0.359 0.361 13.291 13.317 multiply_cannon_loop 2286 14.5 0.281 0.284 12.153 12.190 make_m2s 4572 13.5 0.047 0.047 11.374 11.396 ot_mini 108 10.5 0.001 0.001 11.382 11.383 density_rs2pw 119 9.7 0.009 0.009 11.275 11.382 init_scf_loop 11 6.9 0.000 0.000 11.211 11.211 make_images 4572 14.5 1.200 1.211 11.189 11.211 grid_collocate_task_list 119 9.7 10.391 10.481 10.391 10.481 pw_gpu_r3dc1d_3d_ps 606 13.1 2.435 2.459 8.905 8.908 pw_gpu_c1dr3d_3d_ps 595 14.2 2.303 2.324 8.364 8.401 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.177 8.317 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.098 8.099 prepare_preconditioner 11 7.9 0.000 0.000 7.744 7.746 make_preconditioner 11 8.9 0.000 0.000 7.744 7.746 grid_integrate_task_list 119 12.3 7.616 7.726 7.616 7.726 init_scf_run 11 5.9 0.000 0.000 7.160 7.161 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.160 7.160 qs_ot_get_derivative 108 11.5 0.002 0.002 6.978 6.982 hybrid_alltoall_any 4725 16.4 4.915 4.945 6.789 6.848 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.554 6.817 potential_pw2rs 119 12.3 0.037 0.038 6.698 6.699 make_images_data 4572 15.5 0.060 0.060 6.635 6.674 multiply_cannon_multrec 4572 15.5 2.126 2.131 6.594 6.658 mp_alltoall_z22v 1201 15.6 4.476 4.543 4.476 4.543 ot_diis_step 108 11.5 0.006 0.006 4.377 4.377 build_core_ppl_forces 11 5.9 4.158 4.263 4.158 4.263 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.132 4.200 wfi_extrapolate 11 7.9 0.001 0.001 4.133 4.133 dbcsr_mm_accdrv_process 9594 16.2 0.940 1.229 4.061 4.117 mp_waitall_1 64495 16.9 3.840 3.893 3.840 3.893 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.796 3.801 apply_single 119 13.6 0.001 0.001 3.796 3.800 dbcsr_complete_redistribute 329 12.2 1.308 1.309 3.431 3.706 qs_ot_get_p 119 10.4 0.001 0.001 3.672 3.672 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.561 3.582 calculate_dm_sparse 119 9.5 0.001 0.001 3.533 3.551 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.180 3.180 multiply_cannon_sync_h2d 4572 15.5 3.040 3.071 3.040 3.071 transfer_rs2pw 487 10.6 0.009 0.009 2.773 2.937 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.844 2.846 jit_kernel_multiply 12 15.6 2.497 2.840 2.497 2.840 yz_to_x 606 14.1 0.475 0.477 2.768 2.802 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.735 2.744 pw_poisson_solve 119 10.3 0.003 0.003 2.743 2.744 x_to_yz 595 15.2 0.506 0.510 2.690 2.717 qs_create_task_list 11 7.9 0.000 0.000 2.654 2.701 generate_qs_task_list 11 8.9 1.220 1.226 2.653 2.700 calculate_first_density_matrix 1 7.0 0.000 0.000 2.551 2.551 transfer_rs2pw_140 130 11.5 1.641 1.662 2.312 2.489 cp_fm_cholesky_invert 11 10.9 2.432 2.433 2.432 2.433 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.409 2.410 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.388 2.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.305 2.306 pw_gpu_fg 606 14.1 2.281 2.282 2.281 2.282 build_core_ppl 11 7.9 2.104 2.156 2.104 2.156 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.136 2.145 dbcsr_special_finalize 6858 15.5 0.041 0.043 2.123 2.127 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.358, 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=72.802, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.391, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.616, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.915, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.476, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.158, 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 96.258 96.258 qs_mol_dyn_low 1 2.0 0.005 0.005 95.803 95.806 qs_forces 11 3.9 0.002 0.002 95.752 95.752 qs_energies 11 4.9 0.001 0.001 84.162 84.162 scf_env_do_scf 11 5.9 0.001 0.001 67.508 67.509 velocity_verlet 10 3.0 0.002 0.002 60.630 60.648 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 56.126 56.126 rebuild_ks_matrix 107 8.3 0.001 0.001 25.606 25.607 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.605 25.606 dbcsr_multiply_generic 1966 12.4 0.135 0.136 24.316 24.323 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.446 23.448 qs_scf_new_mos 96 7.5 0.001 0.001 19.628 19.636 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.628 19.635 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.001 18.012 calculate_rho_elec 107 8.7 0.807 0.808 18.000 18.011 ot_scf_mini 96 9.5 0.003 0.003 17.856 17.858 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.616 15.631 sum_up_and_integrate 107 10.3 0.004 0.004 13.685 13.689 integrate_v_rspace 107 11.3 0.327 0.328 13.592 13.597 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.399 13.428 multiply_cannon 1966 13.4 0.309 0.310 12.233 12.346 init_scf_loop 11 6.9 0.000 0.001 11.298 11.298 multiply_cannon_loop 1966 14.4 0.243 0.245 11.150 11.164 make_m2s 3932 13.4 0.041 0.041 10.535 10.642 make_images 3932 14.4 1.119 1.174 10.369 10.475 ot_mini 96 10.5 0.001 0.001 10.325 10.327 density_rs2pw 107 9.7 0.008 0.008 10.160 10.268 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.088 9.088 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.271 8.396 pw_gpu_r3dc1d_3d_ps 546 13.1 2.212 2.244 8.051 8.054 prepare_preconditioner 11 7.9 0.000 0.000 7.810 7.820 make_preconditioner 11 8.9 0.000 0.000 7.810 7.820 pw_gpu_c1dr3d_3d_ps 535 14.2 2.069 2.082 7.538 7.555 grid_integrate_task_list 107 12.3 7.247 7.248 7.247 7.248 grid_collocate_task_list 107 9.7 7.003 7.086 7.003 7.086 init_scf_run 11 5.9 0.000 0.000 6.889 6.889 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.888 6.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.623 6.884 hybrid_alltoall_any 4079 16.3 4.520 4.614 6.308 6.346 qs_ot_get_derivative 96 11.5 0.002 0.002 6.290 6.292 multiply_cannon_multrec 3932 15.4 1.847 1.879 6.185 6.217 make_images_data 3932 15.4 0.052 0.053 6.158 6.174 potential_pw2rs 107 12.3 0.034 0.035 6.018 6.020 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.494 4.641 build_core_ppl_forces 11 5.9 4.147 4.253 4.147 4.253 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.137 4.204 dbcsr_mm_accdrv_process 8450 16.1 0.782 0.952 3.978 4.038 mp_alltoall_z22v 1081 15.6 3.956 4.019 3.956 4.019 ot_diis_step 96 11.5 0.005 0.005 4.013 4.013 wfi_extrapolate 11 7.9 0.001 0.001 3.888 3.888 dbcsr_complete_redistribute 317 12.2 1.268 1.307 3.570 3.833 qs_create_task_list 11 7.9 0.000 0.000 3.587 3.673 generate_qs_task_list 11 8.9 1.522 1.554 3.586 3.673 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.586 3.588 apply_single 107 13.6 0.001 0.001 3.586 3.587 mp_waitall_1 55487 16.8 3.487 3.529 3.487 3.529 calculate_dm_sparse 107 9.5 0.001 0.001 3.296 3.308 qs_ot_get_p 107 10.4 0.001 0.001 3.244 3.245 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.185 3.186 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.831 2.863 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.817 2.818 multiply_cannon_sync_h2d 3932 15.4 2.755 2.793 2.755 2.793 jit_kernel_multiply 12 15.7 2.630 2.739 2.630 2.739 transfer_rs2pw 439 10.6 0.008 0.008 2.513 2.678 calculate_first_density_matrix 1 7.0 0.000 0.000 2.544 2.544 yz_to_x 546 14.1 0.426 0.431 2.455 2.499 pw_poisson_solve 107 10.3 0.003 0.003 2.459 2.461 x_to_yz 535 15.2 0.455 0.456 2.382 2.396 cp_fm_cholesky_invert 11 10.9 2.389 2.389 2.389 2.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.283 2.284 transfer_rs2pw_140 118 11.5 1.487 1.498 2.108 2.281 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.242 2.271 build_core_ppl 11 7.9 2.103 2.155 2.103 2.155 qs_ot_p2m_diag 44 11.0 0.078 0.079 2.132 2.132 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.102 2.103 pw_gpu_fg 546 14.1 2.090 2.099 2.090 2.099 build_overlap_matrix_low 22 6.9 1.966 1.970 2.061 2.065 build_kinetic_matrix_low 22 6.9 1.924 1.929 2.028 2.033 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.760 2.022 dbcsr_special_finalize 5898 15.4 0.037 0.037 1.922 1.927 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.258, 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=69.38499999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.247, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.003, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.52, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.147, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.956, 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 0.050 0.053 246.500 246.500 qs_mol_dyn_low 1 2.0 0.004 0.005 245.756 245.759 qs_forces 11 3.9 0.002 0.002 245.704 245.704 qs_energies 11 4.9 0.001 0.001 213.138 213.138 velocity_verlet 10 3.0 0.002 0.002 193.739 193.757 scf_env_do_scf 11 5.9 0.001 0.002 191.748 191.749 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 167.470 167.470 rebuild_ks_matrix 117 8.5 0.001 0.001 126.677 126.680 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.676 126.679 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.675 112.676 fft_wrap_pw1pw2 2000 12.9 0.048 0.048 70.690 70.909 qs_vxc_create 117 10.5 0.002 0.002 67.280 67.294 xc_vxc_pw_create 117 11.5 1.488 1.490 67.277 67.291 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.987 67.240 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.198 62.206 calculate_rho_elec 117 8.9 1.262 1.262 62.197 62.206 sum_up_and_integrate 117 10.5 0.005 0.005 44.862 44.918 integrate_v_rspace 117 11.5 0.223 0.225 44.668 44.724 grid_collocate_task_list 117 9.9 42.137 42.257 42.137 42.257 xc_rho_set_and_dset_create 117 12.5 0.951 0.965 39.490 39.796 xc_pw_derive 702 13.5 0.010 0.010 39.173 39.441 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.776 10.810 37.882 37.940 grid_integrate_task_list 117 12.5 33.299 33.360 33.299 33.360 pw_gpu_r3dc1d_3d_ps 947 14.5 9.684 9.684 32.748 33.025 xc_pw_divergence 117 12.5 0.005 0.006 25.862 26.113 init_scf_loop 14 6.8 0.001 0.001 24.214 24.215 mp_alltoall_z22v 2000 16.9 18.974 19.208 18.974 19.208 density_rs2pw 117 9.9 0.009 0.010 18.768 18.904 dbcsr_multiply_generic 2035 12.5 0.146 0.147 18.425 18.498 xc_functional_eval 117 13.5 0.002 0.002 18.079 18.366 pbe_lda_eval 117 14.5 18.077 18.365 18.077 18.365 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.562 17.747 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.790 14.791 qs_scf_new_mos 106 7.8 0.001 0.001 13.723 13.730 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.722 13.729 x_to_yz 1053 16.2 2.508 2.509 12.484 12.498 ot_scf_mini 106 9.8 0.003 0.003 12.298 12.301 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.760 11.760 potential_pw2rs 117 12.5 0.058 0.059 11.146 11.153 yz_to_x 947 15.5 1.806 1.808 10.805 11.020 multiply_cannon 2035 13.5 0.317 0.321 9.228 9.236 init_scf_run 11 5.9 0.000 0.000 9.132 9.132 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.132 9.132 build_core_ppl_forces 11 5.9 8.864 9.060 8.864 9.060 prepare_preconditioner 14 7.8 0.000 0.000 8.562 8.564 make_preconditioner 14 8.8 0.000 0.000 8.562 8.564 pw_gpu_sf 1053 16.2 8.402 8.404 8.402 8.404 multiply_cannon_loop 2035 14.5 0.250 0.252 8.188 8.193 pw_gpu_fg 947 15.5 7.712 7.778 7.712 7.778 make_m2s 4070 13.5 0.045 0.045 7.656 7.659 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.565 7.603 make_images 4070 14.5 1.033 1.045 7.471 7.477 ot_mini 106 10.8 0.001 0.001 7.447 7.451 wfi_extrapolate 11 7.9 0.002 0.002 7.106 7.106 pw_gpu_ffc 1053 16.2 6.203 6.238 6.203 6.238 build_overlap_matrix_low 22 6.9 5.568 5.575 5.649 5.656 build_kinetic_matrix_low 22 6.9 5.404 5.424 5.496 5.516 pw_poisson_solve 117 10.5 0.003 0.003 4.738 4.742 qs_ot_get_derivative 106 11.8 0.002 0.002 4.625 4.629 transfer_rs2pw 479 10.8 0.009 0.009 4.414 4.580 pw_gpu_cff 947 15.5 4.483 4.486 4.483 4.486 multiply_cannon_multrec 4070 15.5 1.779 1.784 4.338 4.343 make_full_single_inverse 14 9.8 0.002 0.002 4.301 4.302 pw_derive 1053 13.8 4.030 4.043 4.030 4.043 make_images_data 4070 15.5 0.054 0.055 4.008 4.010 hybrid_alltoall_any 4213 16.4 2.795 2.811 3.993 3.994 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.843 3.865 transfer_rs2pw_200 128 11.7 2.667 2.696 3.685 3.854 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.520 3.670 build_core_ppl 11 7.9 3.409 3.447 3.409 3.447 mp_waitall_1 57459 16.9 3.420 3.427 3.420 3.427 transfer_pw2rs 479 13.4 0.006 0.006 3.110 3.110 ot_diis_step 106 11.8 0.005 0.005 2.801 2.801 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.688 2.731 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.697 2.697 pw_copy 1755 13.0 2.696 2.697 2.696 2.697 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.655 2.655 qs_create_task_list 11 7.9 0.000 0.000 2.499 2.521 generate_qs_task_list 11 8.9 1.399 1.405 2.498 2.520 transfer_pw2rs_200 128 14.1 1.599 1.602 2.490 2.492 gev_build_subspace 23 11.5 0.011 0.011 2.483 2.483 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.398 2.406 apply_single 120 13.8 0.001 0.001 2.398 2.406 dbcsr_complete_redistribute 323 11.8 0.910 0.929 2.175 2.347 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.293 2.295 2.299 2.301 dbcsr_mm_accdrv_process 9388 16.2 0.630 0.633 2.287 2.291 calculate_dm_sparse 117 9.7 0.001 0.001 2.142 2.146 pw_poisson_set 118 11.5 0.004 0.005 2.126 2.129 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.046 2.048 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.978 1.980 pw_integral_ab_c1d_c1d_gs 117 11.5 1.841 1.842 1.859 1.860 multiply_cannon_sync_h2d 4070 15.5 1.762 1.781 1.762 1.781 qs_ot_get_p 120 10.5 0.001 0.001 1.770 1.770 pw_axpy 1170 12.0 1.564 1.570 1.564 1.570 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.511 1.513 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.472 1.502 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.479 1.482 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.312 1.463 dbcsr_merge_single_wm 4070 16.5 0.133 0.135 1.398 1.398 cp_fm_cholesky_invert 14 10.8 1.389 1.389 1.389 1.389 mp_sendrecv_dv 479 12.8 1.241 1.376 1.241 1.376 calculate_rho_core 11 7.9 0.169 0.170 1.289 1.327 dbcsr_dot 1125 12.2 1.181 1.182 1.259 1.268 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.243 1.256 calculate_first_density_matrix 1 7.0 0.000 0.000 1.191 1.191 jit_kernel_multiply 12 15.0 1.139 1.142 1.139 1.142 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.973 0.998 dbcsr_sort_data 4070 17.5 0.987 0.988 0.987 0.988 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.954 0.955 dbcsr_finalize 4628 13.9 0.061 0.061 0.928 0.950 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.741 0.889 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.848 0.848 dbcsr_merge_all 4098 15.1 0.186 0.189 0.818 0.840 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.827 0.827 build_core_ppnl_forces 11 5.9 0.805 0.821 0.805 0.821 dbcsr_copy 7812 13.3 0.202 0.202 0.813 0.815 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.787 0.789 calculate_ptrace_kp 234 9.5 0.001 0.001 0.786 0.788 mp_alltoall_d11v 1899 13.8 0.770 0.781 0.770 0.781 grid_create_task_list 11 9.9 0.761 0.768 0.761 0.768 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.721 0.721 cp_fm_cholesky_decompose 28 10.5 0.688 0.713 0.688 0.713 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.701 0.704 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.686 0.686 cp_fm_diag_elpa_base 19 14.0 0.675 0.678 0.685 0.686 make_images_pack 4070 15.5 0.646 0.647 0.661 0.662 cp_fm_uplo_to_full 47 13.4 0.502 0.658 0.502 0.658 qs_init_subsys 1 2.0 0.001 0.001 0.650 0.650 qs_env_setup 1 3.0 0.000 0.000 0.642 0.643 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.641 0.642 pw_env_rebuild 1 5.0 0.000 0.000 0.641 0.642 pw_grid_setup 4 6.0 0.000 0.000 0.615 0.616 mp_sum_d 3821 11.6 0.486 0.605 0.486 0.605 pw_grid_setup_internal 4 7.0 0.007 0.007 0.604 0.605 transfer_rs2pw_70 117 11.9 0.392 0.393 0.565 0.567 make_basis_sm 14 9.3 0.001 0.001 0.563 0.564 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.559 0.561 dbcsr_copy_into_existing 22 7.9 0.556 0.558 0.556 0.558 acc_transpose_blocks 4070 15.5 0.024 0.024 0.541 0.543 pw_zero 585 13.0 0.527 0.528 0.527 0.528 dbcsr_mm_accdrv_process_sort 9388 17.2 0.518 0.522 0.518 0.522 pw_grid_sort 4 8.0 0.358 0.358 0.488 0.489 transfer_pw2rs_70 117 14.5 0.313 0.313 0.481 0.483 dbcsr_sort_indices 10929 16.5 0.437 0.439 0.437 0.439 calculate_ecore_overlap 22 5.9 0.002 0.002 0.230 0.430 parallel_gemm_fm_cosma 96 8.9 0.415 0.417 0.415 0.417 mp_sum_l 6134 13.5 0.349 0.410 0.349 0.410 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.409 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.409 dbcsr_data_copy_aa2 2343 15.5 0.397 0.402 0.397 0.402 reorthogonalize_vectors 10 9.0 0.000 0.000 0.402 0.402 ot_scf_init 14 7.8 0.002 0.002 0.397 0.400 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.232 0.234 0.350 0.352 mp_alltoall_i22 633 13.6 0.201 0.348 0.201 0.348 dbcsr_desymmetrize_deep 143 11.8 0.089 0.091 0.337 0.339 dbcsr_add_d 1795 13.1 0.003 0.003 0.328 0.329 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.326 0.326 dbcsr_add_anytype 1795 14.1 0.174 0.176 0.325 0.326 distribute_tasks 11 9.9 0.322 0.324 0.322 0.324 setup_rec_index_2d 4070 14.5 0.305 0.306 0.305 0.306 integrate_v_core_rspace 11 7.9 0.071 0.071 0.295 0.297 pw_scale 468 12.0 0.293 0.294 0.293 0.294 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.272 0.276 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.272 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.268 0.272 pw_multiply_with 117 11.5 0.253 0.253 0.253 0.253 dbcsr_make_untransposed_blocks 2481 13.4 0.239 0.241 0.252 0.253 dbcsr_mm_sched_finalize 2035 18.5 0.241 0.246 0.246 0.251 acc_transpose_blocks_sync 12210 16.5 0.247 0.248 0.247 0.248 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=246.5, 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=123.237, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.137, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.299, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.974, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.077, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.776, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.187 0.189 1025.691 1025.691 qs_mol_dyn_low 1 2.0 0.004 0.004 1023.345 1023.348 qs_forces 11 3.9 0.002 0.002 1023.296 1023.296 qs_energies 11 4.9 0.001 0.001 920.024 920.025 scf_env_do_scf 11 5.9 0.001 0.002 880.441 880.442 velocity_verlet 10 3.0 0.002 0.002 815.981 815.999 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 790.443 790.443 rebuild_ks_matrix 117 8.5 0.001 0.001 737.925 737.926 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 737.924 737.925 qs_ks_update_qs_env 119 7.8 0.001 0.001 649.788 649.790 qs_vxc_create 117 10.5 0.003 0.003 494.042 494.046 xc_vxc_pw_create 117 11.5 4.756 4.758 494.040 494.044 fft_wrap_pw1pw2 3053 12.6 0.074 0.074 440.887 441.245 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 422.616 422.902 xc_rho_set_and_dset_create 117 12.5 6.127 6.140 363.333 363.567 xc_functional_eval 234 13.5 0.004 0.004 258.599 258.814 libxc_spin_unpolarized_eval 234 14.5 258.590 258.805 258.595 258.810 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.702 229.710 calculate_rho_elec 234 8.9 7.000 7.006 229.701 229.708 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.528 123.638 221.099 221.105 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.879 125.093 219.695 220.047 sum_up_and_integrate 117 10.5 0.007 0.008 189.351 189.823 xc_pw_derive 702 13.5 0.012 0.012 189.460 189.570 integrate_v_rspace 234 11.5 0.440 0.441 188.481 188.951 density_rs2pw 234 9.9 0.022 0.022 167.904 168.324 xc_pw_divergence 117 12.5 0.007 0.007 124.642 124.764 potential_pw2rs 234 12.5 0.288 0.290 99.160 99.418 init_scf_loop 13 6.8 0.001 0.001 89.931 89.931 grid_integrate_task_list 234 12.5 88.880 89.609 88.880 89.609 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 88.926 88.927 mp_alltoall_z22v 3053 16.6 74.271 75.061 74.271 75.061 grid_collocate_task_list 234 9.9 54.661 55.100 54.661 55.100 yz_to_x 1532 15.1 7.685 7.690 45.841 46.432 x_to_yz 1521 16.1 9.323 9.354 45.438 45.602 transfer_rs2pw 947 10.9 0.021 0.021 36.591 37.125 transfer_rs2pw_400 245 11.8 26.161 26.197 31.948 32.466 pw_gpu_fg 1532 15.1 31.476 31.500 31.476 31.500 pw_gpu_sf 1521 16.1 31.429 31.431 31.429 31.431 transfer_pw2rs 947 13.5 0.017 0.017 29.859 29.859 transfer_pw2rs_400 245 14.3 21.316 21.338 26.533 26.534 init_scf_run 11 5.9 0.000 0.000 25.209 25.209 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.209 25.209 wfi_extrapolate 11 7.9 0.002 0.002 21.443 21.443 pw_gpu_ffc 1521 16.1 20.677 20.723 20.677 20.723 dbcsr_multiply_generic 2100 12.6 0.149 0.150 19.003 19.477 pw_poisson_solve 117 10.5 0.003 0.003 17.660 17.661 pw_gpu_cff 1532 15.1 17.343 17.344 17.343 17.344 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.322 14.381 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.148 14.332 qs_scf_new_mos 106 7.8 0.001 0.001 13.911 13.913 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.910 13.912 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.869 13.869 ot_scf_mini 106 9.8 0.003 0.003 12.488 12.489 pw_derive 1053 13.8 12.283 12.301 12.283 12.301 multiply_cannon 2100 13.6 0.317 0.323 9.372 9.390 pw_copy 2223 13.1 9.254 9.266 9.254 9.266 mp_waitall_1 59747 17.0 8.731 8.743 8.731 8.743 pw_integral_ab_c1d_c1d_gs 117 11.5 8.264 8.267 8.540 8.541 prepare_preconditioner 13 7.8 0.000 0.000 8.535 8.538 make_preconditioner 13 8.8 0.000 0.000 8.535 8.538 multiply_cannon_loop 2100 14.6 0.256 0.259 8.325 8.327 make_m2s 4200 13.6 0.044 0.045 7.600 7.613 mp_sendrecv_dv 947 12.9 7.014 7.580 7.014 7.580 ot_mini 106 10.8 0.001 0.001 7.559 7.561 make_images 4200 14.6 1.017 1.018 7.416 7.430 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.239 7.271 pw_poisson_set 118 11.5 0.006 0.006 6.744 6.745 build_core_ppl_forces 11 5.9 6.531 6.696 6.531 6.696 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.278 6.363 pw_axpy 1638 11.7 5.963 5.975 5.963 5.975 calculate_rho_core 11 7.9 0.456 0.457 5.119 5.206 build_overlap_matrix_low 22 6.9 4.864 4.874 4.940 4.949 build_kinetic_matrix_low 22 6.9 4.709 4.711 4.795 4.798 qs_ot_get_derivative 106 11.8 0.002 0.002 4.727 4.729 multiply_cannon_multrec 4200 15.6 1.807 1.829 4.426 4.431 make_full_single_inverse 13 9.8 0.002 0.002 4.149 4.149 hybrid_alltoall_any 4338 16.5 2.764 2.777 3.993 3.998 make_images_data 4200 15.6 0.057 0.058 3.976 3.985 transfer_rs2pw_140 234 11.9 2.934 2.940 3.920 3.945 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.609 3.750 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.957 2.958 ot_diis_step 106 11.8 0.005 0.005 2.810 2.810 transfer_pw2rs_140 234 14.5 1.717 1.718 2.680 2.683 build_core_ppl 11 7.9 2.606 2.671 2.606 2.671 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.635 2.635 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.595 2.596 dbcsr_complete_redistribute 312 11.8 1.000 1.004 2.308 2.460 gev_build_subspace 22 11.5 0.010 0.011 2.437 2.437 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.381 2.386 apply_single 119 13.8 0.001 0.001 2.381 2.385 dbcsr_mm_accdrv_process 9484 16.3 0.643 0.648 2.348 2.370 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.221 2.221 2.226 2.227 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.179 2.179 calculate_dm_sparse 117 9.7 0.001 0.001 2.176 2.179 pw_zero 702 12.6 2.169 2.169 2.169 2.169 qs_init_subsys 1 2.0 0.001 0.001 2.076 2.076 qs_env_setup 1 3.0 0.000 0.000 2.068 2.069 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.067 2.068 pw_env_rebuild 1 5.0 0.000 0.000 2.067 2.068 pw_grid_setup 4 6.0 0.000 0.000 1.999 2.000 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.972 1.973 pw_grid_setup_internal 4 7.0 0.021 0.021 1.965 1.966 qs_create_task_list 11 7.9 0.000 0.000 1.884 1.942 generate_qs_task_list 11 8.9 0.943 0.952 1.883 1.941 qs_ot_get_p 119 10.6 0.001 0.001 1.823 1.828 multiply_cannon_sync_h2d 4200 15.6 1.771 1.772 1.771 1.772 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.692 1.713 pw_grid_sort 4 8.0 1.198 1.199 1.623 1.625 dbcsr_special_finalize 6300 15.6 0.036 0.037 1.500 1.503 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.343 1.482 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.480 1.480 mp_sum_d 3883 11.6 1.091 1.473 1.091 1.473 dbcsr_merge_single_wm 4200 16.6 0.133 0.134 1.383 1.388 integrate_v_core_rspace 11 7.9 0.159 0.159 1.369 1.371 mp_sum_l 6329 13.5 0.841 1.308 0.841 1.308 cp_fm_cholesky_invert 13 10.8 1.306 1.306 1.306 1.306 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.271 1.275 dbcsr_dot 1134 12.2 1.185 1.187 1.260 1.266 calculate_first_density_matrix 1 7.0 0.000 0.000 1.228 1.229 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.203 1.219 jit_kernel_multiply 12 15.0 1.174 1.187 1.174 1.187 pw_scale 585 11.9 1.094 1.096 1.094 1.096 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1025.691, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=355.543, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=258.59, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.879, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.528, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.88, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=74.271, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 105.619 105.619 qs_energies 1 2.0 0.000 0.000 105.275 105.278 mp2_main 1 3.0 0.000 0.000 98.508 98.511 mp2_gpw_main 1 4.0 0.000 0.000 96.780 96.783 rpa_ri_compute_en 1 5.0 0.000 0.000 88.428 88.431 rpa_num_int 1 6.0 0.001 0.001 88.419 88.422 dbt_total 2336 9.6 0.022 0.022 70.203 70.203 compute_mat_P_omega 1 7.0 0.001 0.002 69.982 69.982 compute_mat_P_omega_contract 10 8.0 5.340 5.394 69.669 69.674 dbt_contract 787 11.0 0.048 0.048 46.467 46.469 dbt_tas_total 1149 12.2 0.141 0.142 36.359 36.359 dbt_tas_multiply 807 12.1 0.003 0.003 35.658 35.659 dbt_tas_dbm 807 14.1 0.006 0.006 27.950 27.951 dbm_multiply 807 16.1 26.659 26.950 26.659 26.950 compute_mat_P_omega_calc_M_occ 250 9.0 5.361 5.420 24.327 24.327 dbt_copy 1107 10.7 0.067 0.068 24.062 24.090 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.186 18.525 dbt_reshape 594 11.8 6.838 6.842 16.450 16.512 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.402 15.402 compute_QP_energies 1 7.0 0.000 0.000 12.311 12.311 compute_self_energy_cubic_gw 1 8.0 0.125 0.128 12.310 12.310 dbt_tas_reserve_blocks_index 3266 14.3 0.655 0.661 10.334 10.362 dbm_reserve_blocks 3634 15.3 9.966 9.998 9.966 9.998 dbt_crop 1042 12.0 6.600 6.656 8.838 8.930 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.874 8.874 dbt_reserve_blocks_index 2347 13.0 0.326 0.326 8.763 8.783 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.563 8.570 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.342 8.342 mp_waitall_2 2656 15.9 7.783 7.785 7.783 7.785 dbt_tas_mm_2 251 15.0 0.003 0.003 7.572 7.573 dbt_communicate_buffer 594 12.8 0.012 0.013 7.074 7.078 scf_env_do_scf 1 3.0 0.000 0.000 6.231 6.231 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.231 6.231 contract_cubic_gw 21 9.0 0.000 0.000 5.847 5.847 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.578 5.603 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.418 5.430 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.577 4.644 multiply_cannon 30 9.1 0.012 0.015 4.381 4.445 multiply_cannon_loop 30 10.1 0.004 0.005 4.326 4.392 dbt_tas_copy 511 11.5 2.427 2.455 4.144 4.220 get_2c_integrals 1 6.0 0.000 0.000 3.817 3.817 multiply_cannon_multrec 60 11.1 0.261 0.267 3.746 3.762 qs_scf_new_mos 17 5.0 0.000 0.000 3.195 3.249 dbcsr_mm_accdrv_process 328 12.3 0.430 0.838 3.209 3.212 jit_kernel_multiply 17 11.4 2.773 3.179 2.773 3.179 compute_2c_integrals 1 7.0 0.000 0.000 3.023 3.023 trace_sigma_gw 21 9.0 0.389 0.395 2.846 2.846 mp_sync 8688 11.6 2.501 2.810 2.501 2.810 fft_wrap_pw1pw2 301 10.2 0.005 0.006 2.483 2.485 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.482 2.482 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.422 2.463 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.233 0.235 2.334 2.463 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.451 2.452 rebuild_ks_matrix 17 6.0 0.000 0.000 2.444 2.445 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.384 2.398 fill_fm_L_from_L_loc_non_block 1 9.0 2.320 2.362 2.320 2.362 dbm_copy 1614 15.1 2.348 2.361 2.348 2.361 build_3c_integrals 5 6.0 1.517 1.571 2.182 2.311 dbt_split_copyback 70 10.6 0.881 0.889 2.187 2.196 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.118 2.119 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.619, 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=47.773, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.659, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.966, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.783, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.838, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.6, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.025 200.472 200.472 qs_forces 1 2.0 0.000 0.000 200.004 200.004 rebuild_ks_matrix 7 6.6 0.000 0.000 195.847 195.847 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.846 195.847 hfx_ks_matrix 7 8.6 0.000 0.000 191.848 191.848 dbt_total 849 11.0 0.009 0.009 141.178 141.178 hfx_ri_update_ks 7 9.6 0.000 0.000 107.310 107.310 hfx_ri_update_ks_Pmat 7 10.6 22.548 22.608 107.305 107.305 qs_energies 1 3.0 0.000 0.000 102.786 102.786 scf_env_do_scf 1 4.0 0.000 0.000 100.793 100.793 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.675 98.675 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.179 97.179 hfx_ri_update_forces 1 7.0 1.089 1.089 84.536 84.536 dbt_contract 207 12.4 0.050 0.051 80.614 80.614 dbt_tas_total 369 13.4 0.080 0.081 66.599 66.599 dbt_tas_multiply 216 13.5 0.001 0.001 63.765 63.765 dbt_copy 423 11.8 0.045 0.047 55.849 56.109 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.167 54.167 dbt_tas_dbm 216 15.5 0.002 0.002 49.833 49.833 hfx_ri_forces_Pmat_3c 1 8.0 4.204 4.221 49.385 49.497 dbm_multiply 216 17.5 46.789 46.993 46.789 46.993 init_scf_loop 2 5.0 0.000 0.000 46.625 46.625 dbt_reshape 175 13.2 18.995 19.087 43.293 43.608 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.020 30.021 precalc_derivatives 1 8.0 1.925 1.932 28.687 28.689 mp_waitall_2 1022 16.5 22.386 22.516 22.386 22.516 dbt_tas_mm_2 91 16.5 0.001 0.001 20.762 20.762 dbt_communicate_buffer 175 14.2 0.005 0.005 18.522 18.631 dbt_tas_reserve_blocks_index 1323 15.4 1.706 1.706 17.713 17.735 dbt_crop 372 13.7 12.865 13.010 16.635 16.888 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.695 16.695 dbm_reserve_blocks 1491 16.3 16.647 16.669 16.647 16.669 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.859 16.040 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.548 15.548 build_3c_derivatives 3 9.0 2.330 2.362 15.268 15.271 dbt_reserve_blocks_index 889 14.5 0.637 0.637 14.895 14.959 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.610 14.667 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.336 14.336 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.784 10.967 dbt_tas_copy 248 12.5 3.988 4.000 7.206 7.241 mp_sync 2901 12.8 6.854 6.899 6.854 6.899 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.472 5.472 dbt_tas_replicate 168 15.1 2.319 2.327 5.117 5.168 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.717 4.727 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.767 1.790 4.587 4.609 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.472, 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=73.10700000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.789, 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=22.548, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.386, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.995, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.647, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 105.362 105.362 qs_energies 1 2.0 0.000 0.000 105.169 105.169 mp2_main 1 3.0 0.000 0.000 97.816 97.817 mp2_gpw_main 1 4.0 0.001 0.001 97.388 97.388 mp2_ri_gpw_compute_in 1 5.0 0.570 0.575 52.488 52.514 mp2_ri_gpw_compute_en 1 5.0 0.103 0.106 44.837 44.861 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.163 44.192 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.924 12.925 42.123 42.124 dbcsr_multiply_generic 2666 8.0 0.163 0.164 23.177 23.215 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 22.221 22.259 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.743 0.752 16.838 16.911 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.169 16.172 local_gemm 1040 8.0 16.094 16.160 16.094 16.160 make_m2s 5332 9.0 0.058 0.059 12.970 12.985 make_images 5332 10.0 2.299 2.321 12.782 12.796 multiply_cannon 2666 9.0 0.427 0.429 9.517 9.543 hybrid_alltoall_any 6683 11.6 8.595 8.630 8.875 8.907 make_images_data 5332 11.0 0.072 0.074 8.790 8.822 multiply_cannon_loop 2666 10.0 0.204 0.207 8.333 8.354 fft_wrap_pw1pw2 26668 10.4 0.151 0.157 7.837 8.008 integrate_v_rspace 1338 8.0 1.068 1.069 7.902 7.940 get_2c_integrals 1 6.0 0.005 0.005 7.744 7.755 collocate_function 1328 8.0 5.138 5.275 7.174 7.228 compute_2c_integrals 1 7.0 0.007 0.008 7.150 7.151 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 6.957 6.981 mp2_eri_2c_integrate_gpw 1 9.0 2.081 2.096 6.944 6.958 scf_env_do_scf 1 3.0 0.000 0.000 6.490 6.491 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.490 6.491 mp2_ri_gpw_compute_en_comm 221 7.0 1.063 1.070 5.864 5.953 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.668 3.714 5.528 5.593 grid_integrate_task_list 1338 9.0 5.404 5.429 5.404 5.429 mp2_ri_gpw_compute_en_ener 1040 7.0 5.330 5.342 5.330 5.342 qs_scf_new_mos 10 5.0 0.000 0.000 4.805 4.807 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.524 4.673 pw_gpu_r3dc1d_3d 13282 12.2 3.848 4.102 3.848 4.102 multiply_cannon_multrec 2676 11.0 1.859 1.871 4.018 4.035 mp_sendrecv_dm3 442 8.0 3.755 3.839 3.755 3.839 eigensolver 11 5.8 0.002 0.002 3.454 3.456 potential_pw2rs 2666 10.0 0.102 0.103 2.821 2.926 pw_gpu_c1dr3d_3d 13280 12.7 2.741 2.817 2.741 2.817 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.752 2.753 cp_fm_diag_elpa_base 11 7.8 2.662 2.681 2.751 2.751 collocate_single_gaussian 1328 10.0 0.097 0.097 2.315 2.406 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.358 2.387 copy_dbcsr_to_fm 1351 8.0 0.035 0.036 2.302 2.324 replicate_iaK_2intgroup 1 6.0 2.160 2.161 2.302 2.303 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.202 2.301 fill_local_i_aL 884 7.5 2.214 2.218 2.214 2.218 multiply_cannon_sync_h2d 2676 11.0 2.078 2.124 2.078 2.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.362, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.01499999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.094, 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=12.924, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.595, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.404, 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=5.33, 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 0.080 0.083 207.605 207.606 qs_energies 1 2.0 0.000 0.000 206.463 206.463 scf_env_do_scf 1 3.0 0.000 0.000 192.860 192.860 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 192.859 192.860 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.421 104.486 rebuild_ks_matrix 15 6.0 0.000 0.000 104.214 104.278 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.214 104.278 qs_vxc_create 15 8.0 0.052 0.064 61.374 61.384 qs_scf_new_mos 15 5.0 0.000 0.001 56.853 56.951 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.586 53.645 calculate_dispersion_nonloc 15 9.0 11.053 11.107 52.797 52.825 eigensolver 15 6.0 0.002 0.002 47.001 47.178 sum_up_and_integrate 15 8.0 0.001 0.001 41.322 41.402 integrate_v_rspace 15 9.0 0.046 0.047 41.295 41.376 grid_integrate_task_list 15 10.0 33.985 34.049 33.985 34.049 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.027 29.027 calculate_rho_elec 16 6.0 0.179 0.180 29.027 29.027 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.839 28.844 cp_fm_diag_elpa_base 15 8.0 26.983 27.581 28.834 28.834 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.922 27.984 pw_gpu_c1dr3d_3d_ps 585 12.1 5.643 5.753 27.964 27.968 pw_gpu_r3dc1d_3d_ps 501 11.9 5.018 5.412 25.587 25.649 grid_collocate_task_list 16 7.0 17.318 17.369 17.318 17.369 cp_fm_cholesky_restore 45 7.0 16.154 16.896 16.154 16.896 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.339 13.424 density_rs2pw 16 7.0 0.002 0.002 11.516 11.578 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.255 10.255 mp_alltoall_z22v 1086 14.0 9.614 10.253 9.614 10.253 vdW_energy 15 10.0 9.698 9.784 9.698 9.784 pw_gpu_ffc 585 13.1 9.133 9.149 9.133 9.149 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.944 8.984 xc_vxc_pw_create 15 9.0 0.187 0.189 8.526 8.531 pw_gpu_cff 501 12.9 8.445 8.452 8.445 8.452 potential_pw2rs 15 10.0 0.007 0.007 7.263 7.281 pw_gpu_sf 585 13.1 7.011 7.023 7.011 7.023 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.752 6.778 pw_gpu_fg 501 12.9 6.692 6.744 6.692 6.744 x_to_yz 585 13.1 1.042 1.053 6.144 6.254 dbcsr_complete_redistribute 46 8.3 1.814 1.914 5.940 6.089 yz_to_x 501 12.9 0.866 0.869 5.377 5.893 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.559 5.569 build_core_ppnl 1 5.0 4.977 5.051 4.977 5.051 cp_fm_uplo_to_full 30 8.0 3.856 5.013 3.856 5.013 xc_pw_derive 90 11.0 0.001 0.001 5.000 5.011 xc_rho_set_and_dset_create 15 10.0 0.134 0.134 4.918 4.943 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=207.605, 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=102.112, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.985, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.983, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.318, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.154, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.053, 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 2.214 2.369 163.811 163.811 qs_energies 1 2.0 0.000 0.000 161.364 161.365 ls_scf 1 3.0 0.000 0.000 154.248 154.249 ls_scf_main 1 4.0 0.001 0.001 142.676 142.677 density_matrix_trs4 5 5.0 0.004 0.004 113.495 113.516 dbcsr_multiply_generic 95 6.2 0.164 0.164 97.834 97.904 multiply_cannon 95 7.2 1.647 1.855 69.025 69.170 multiply_cannon_loop 95 8.2 0.173 0.174 57.511 57.673 multiply_cannon_multrec 190 9.2 43.908 43.965 49.191 49.221 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.236 27.253 make_m2s 190 7.2 0.015 0.015 24.316 24.332 make_images 190 8.2 5.478 5.708 23.752 23.766 matrix_ls_to_qs 5 6.0 0.000 0.000 17.973 18.024 dbcsr_complete_redistribute 11 7.5 10.821 10.896 15.342 15.465 matrix_decluster 5 7.0 0.000 0.000 13.962 14.076 arnoldi_extremal 6 6.2 0.000 0.000 11.766 11.768 arnoldi_normal_ev 6 7.2 0.005 0.005 11.766 11.768 build_subspace 12 8.2 0.033 0.033 11.528 11.528 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.203 11.237 rebuild_ks_matrix 6 7.2 0.000 0.000 10.843 10.843 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.843 10.843 build_dftb_coulomb 6 9.2 0.827 0.832 10.534 10.535 dbcsr_matrix_vector_mult 310 9.0 0.078 0.079 10.445 10.464 make_images_data 190 9.2 0.007 0.007 9.869 10.085 dbcsr_matrix_vector_mult_local 310 10.0 9.921 9.940 9.925 9.944 ls_scf_init_scf 1 4.0 0.000 0.000 9.858 9.859 hybrid_alltoall_any 201 10.0 6.576 6.618 9.478 9.694 tb_ewald_overlap 6 10.2 9.327 9.423 9.327 9.423 dbcsr_finalize 277 7.6 0.091 0.094 7.791 7.928 calculate_norms 380 9.2 7.738 7.919 7.738 7.919 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.884 7.885 dbcsr_merge_all 247 8.6 1.564 1.671 7.168 7.297 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.134 7.134 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.056 7.057 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.468 6.496 build_neighbor_lists_sab_tbe 1 5.0 6.282 6.311 6.282 6.311 setup_rec_index_2d 190 8.2 5.172 5.196 5.172 5.196 dbcsr_copy 443 8.0 0.916 0.954 4.938 5.039 dbcsr_special_finalize 285 9.2 0.005 0.005 4.823 4.826 dbcsr_data_new 3509 9.3 4.628 4.776 4.628 4.776 dbcsr_add_d 130 6.0 0.001 0.001 4.523 4.639 dbcsr_add_anytype 130 7.0 1.900 1.902 4.522 4.639 dbcsr_sort_indices 643 10.1 4.558 4.559 4.558 4.559 dbcsr_dot 66 6.3 3.911 3.959 4.239 4.346 dbcsr_mm_accdrv_process 8119 10.0 0.436 0.491 4.218 4.231 dbcsr_copy_into_existing 5 8.0 4.010 4.073 4.010 4.073 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.691 3.889 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.690 3.889 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.659 3.858 dbcsr_mm_accdrv_init 95 11.2 0.249 0.316 3.659 3.857 dbcsr_mm_accdrv_process_sort 8119 11.0 3.727 3.740 3.727 3.740 tree_to_linear_d 11 10.5 3.648 3.666 3.648 3.666 mp_waitall_1 2666 10.6 3.251 3.436 3.251 3.436 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=163.811, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=82.096, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.908, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.821, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.921, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.327, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.738, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 49.609 49.609 lib_test 1 2.0 0.000 0.000 49.601 49.601 dbcsr_run_tests 3 3.0 0.000 0.001 49.600 49.600 test_multiplies_multiproc 3 4.0 0.001 0.001 38.408 38.427 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.783 29.783 multiply_cannon 9 6.0 0.290 0.384 19.489 20.137 multiply_cannon_loop 9 7.0 0.003 0.003 17.923 18.315 multiply_cannon_multrec 18 8.0 9.574 9.943 16.776 17.156 dbcsr_make_random_matrix 9 4.0 7.750 7.765 11.057 11.073 dbcsr_finalize 27 5.7 0.001 0.001 7.534 7.536 dbcsr_merge_all 18 6.5 3.739 3.740 7.417 7.419 dbcsr_mm_accdrv_process 8199 9.0 1.113 1.229 6.981 6.992 dbcsr_redistribute 9 5.0 3.617 3.629 6.070 6.079 make_m2s 18 6.0 0.001 0.001 5.161 5.167 make_images 18 7.0 0.375 0.383 5.124 5.130 dbcsr_mm_accdrv_process_sort 8199 10.0 4.747 4.747 4.747 4.747 make_images_data 18 8.0 0.001 0.001 3.050 3.058 hybrid_alltoall_any 18 9.0 2.522 2.532 3.007 3.016 mp_alltoall_d11v 27 6.0 2.173 2.180 2.173 2.180 tree_to_linear_d 9 7.0 1.889 1.891 1.889 1.891 dbcsr_data_copy_aa2 18 7.5 1.646 1.647 1.646 1.647 dbcsr_data_release 507 7.7 1.424 1.427 1.424 1.427 mp_sum_l 61 4.9 0.656 1.297 0.656 1.297 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.655 1.296 jit_kernel_multiply 6 10.0 1.121 1.249 1.121 1.249 dbcsr_data_new 354 7.4 0.994 1.118 0.994 1.118 dbcsr_checksum 6 5.0 1.043 1.053 1.054 1.054 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.609, 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=20.182000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.574, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.75, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.747, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.739, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.617, 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 0.043 0.046 210.295 210.295 qs_mol_dyn_low 1 2.0 0.004 0.004 208.699 208.737 qs_forces 6 3.8 0.001 0.001 131.716 131.716 qs_energies 6 4.8 0.000 0.001 124.289 124.289 scf_env_do_scf 6 5.8 0.000 0.000 117.208 117.208 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 109.904 109.904 velocity_verlet 5 3.0 0.003 0.003 99.574 99.625 rebuild_ks_matrix 119 8.1 0.000 0.001 90.500 90.502 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.499 90.502 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.406 85.408 fft_wrap_pw1pw2 2059 12.4 0.045 0.045 71.628 71.635 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.010 68.659 68.660 qs_vxc_create 119 10.1 0.002 0.002 57.291 57.292 xc_vxc_pw_create 119 11.1 1.569 1.569 57.289 57.289 qmmm_el_coupling 6 3.8 0.000 0.000 40.697 40.701 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 40.690 40.694 xc_pw_derive 714 13.1 0.010 0.010 40.075 40.088 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.865 39.054 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.614 10.654 38.405 38.421 qmmm_elec_gaussian_low_G 6 6.8 34.037 34.208 34.037 34.208 qmmm_forces 6 3.8 0.002 0.002 33.556 33.556 pw_gpu_r3dc1d_3d_ps 964 14.0 9.650 9.684 33.166 33.174 qmmm_forces_with_gaussian 6 4.8 0.053 0.054 32.921 33.095 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.419 31.609 xc_rho_set_and_dset_create 119 12.1 2.463 2.467 28.501 28.502 xc_pw_divergence 119 12.1 0.006 0.006 26.809 26.817 qmmm_forces_gaussian_low_G 6 6.8 26.244 26.465 26.244 26.465 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.023 24.272 calculate_rho_elec 119 8.3 1.128 1.129 24.022 24.271 mp_alltoall_z22v 2059 16.4 18.335 18.432 18.335 18.432 density_rs2pw 119 9.3 0.008 0.008 17.714 17.964 sum_up_and_integrate 119 10.1 0.005 0.005 16.542 16.549 integrate_v_rspace 119 11.1 0.021 0.022 16.348 16.356 x_to_yz 1095 15.8 2.368 2.393 12.384 12.418 dbcsr_multiply_generic 2598 12.3 0.103 0.104 11.487 11.692 potential_pw2rs 119 12.1 0.034 0.034 10.593 10.594 yz_to_x 964 15.0 1.824 1.827 10.142 10.184 multiply_cannon 2598 13.3 0.232 0.234 9.776 10.083 multiply_cannon_loop 2598 14.3 0.275 0.278 9.263 9.567 qs_ks_ddapc 119 10.1 0.002 0.002 9.415 9.431 pw_gpu_sf 1095 15.8 8.583 8.583 8.583 8.583 pw_gpu_fg 964 15.0 8.326 8.348 8.326 8.348 qs_scf_new_mos 113 7.2 0.001 0.001 7.335 7.336 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.334 7.335 init_scf_loop 6 6.8 0.000 0.000 7.300 7.300 ot_scf_mini 113 9.2 0.002 0.002 7.034 7.037 multiply_cannon_multrec 5196 15.3 3.242 3.280 6.836 6.837 pw_gpu_ffc 1095 15.8 6.807 6.816 6.807 6.816 grid_integrate_task_list 119 12.1 5.733 5.740 5.733 5.740 xc_functional_eval 238 13.1 0.003 0.003 5.349 5.355 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.175 5.207 qmmm_forces_with_gaussian_LG 6 7.8 5.175 5.207 5.175 5.207 grid_collocate_task_list 119 9.3 5.141 5.148 5.141 5.148 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.126 5.126 pw_gpu_cff 964 15.0 4.979 5.000 4.979 5.000 ot_mini 113 10.2 0.001 0.001 4.849 4.851 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.829 4.847 qmmm_elec_with_gaussian_LG 6 7.8 4.829 4.847 4.829 4.847 pw_poisson_solve 125 9.9 0.003 0.004 4.825 4.838 init_scf_run 6 5.8 0.000 0.000 4.687 4.687 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.686 4.686 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.295, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=111.41499999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.037, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=26.244, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.335, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.614, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.65, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container a30d3b2a2cf6 ---> ddd855356ce4 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 19299d2aa51d ---> Removed intermediate container 19299d2aa51d ---> 0b8551504622 Step 47/47 : ENTRYPOINT [] ---> Running in 076841ae69c4 ---> Removed intermediate container 076841ae69c4 ---> 52265f44db94 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 52265f44db94 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: 2026-09-02 07:11:45+00:00