StartDate: 2026-10-12 00:07:12+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 47b47fb87fb9d7b765821438eb108b4302f02004 CommitTime: 2026-10-11 18:08:55 +0200 CommitAuthor: Matthias Krack CommitSubject: Reduce memory footprint of libgint tests (#6247) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=47b47fb87fb9d7b765821438eb108b4302f02004 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 501.2MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 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: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 0d297e1749a8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> c81c7f0e015c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6659df760a22 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 9703d115b973 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> b05c7eefce00 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7effed603161 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e29222c7da2f Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c1069124d6a9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ca57f5849f15 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 0726ddb72bb1 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 4cafecef8d33 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> b821b9394ef3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 3b1488feed59 Step 34/47 : COPY ./src ./src ---> 8a9197ae15e6 Step 35/47 : COPY ./data ./data ---> 7a55f677072d Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 8046d1ae4bfd Step 37/47 : COPY ./cmake ./cmake ---> e1e978e77b10 Step 38/47 : COPY ./CMakeLists.txt . ---> 243ef675caee Step 39/47 : COPY ./CMakePresets.json . ---> 0375a3688986 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 480a89f41a5f Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 0b9b11732f63 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found CUDA Libxc (7.1.2) -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.so (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f2008-findloc -- Performing Test f2008-findloc - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LIBXC: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Skala/FTorch - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (15.3s) -- Generating done (1.0s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 0b9b11732f63 ---> 2ebf0f146061 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 9ee8a9d92f33 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 956174d8d1c9 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 7fa8cdf27656 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ead7ac177aad ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint libwignernj ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.033 111.120 111.120 qs_mol_dyn_low 1 2.0 0.005 0.005 110.643 110.646 qs_forces 11 3.9 0.002 0.002 110.588 110.588 qs_energies 11 4.9 0.002 0.002 97.920 97.922 scf_env_do_scf 11 5.9 0.001 0.001 81.164 81.164 velocity_verlet 10 3.0 0.002 0.002 69.472 69.492 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 66.360 66.360 rebuild_ks_matrix 119 8.3 0.001 0.001 28.184 28.187 qs_ks_build_kohn_sham_matrix 119 9.3 0.027 0.027 28.183 28.186 dbcsr_multiply_generic 2319 12.5 0.171 0.172 27.592 27.642 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.173 26.176 qs_scf_new_mos 108 7.5 0.001 0.001 22.819 22.829 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.818 22.828 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.564 22.582 calculate_rho_elec 119 8.7 0.944 0.951 22.564 22.582 ot_scf_mini 108 9.5 0.003 0.003 20.737 20.737 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.216 17.229 sum_up_and_integrate 119 10.3 0.005 0.005 14.714 14.779 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.760 14.761 init_scf_loop 11 6.9 0.001 0.001 14.737 14.737 integrate_v_rspace 119 11.3 0.372 0.374 14.599 14.665 multiply_cannon 2319 13.5 0.394 0.398 13.800 13.801 multiply_cannon_loop 2319 14.5 0.303 0.303 12.544 12.572 ot_mini 108 10.5 0.001 0.001 12.102 12.105 make_m2s 4638 13.5 0.051 0.052 11.955 11.973 make_images 4638 14.5 1.250 1.256 11.753 11.772 density_rs2pw 119 9.7 0.009 0.009 11.306 11.419 prepare_preconditioner 11 7.9 0.000 0.000 11.237 11.242 make_preconditioner 11 8.9 0.000 0.000 11.237 11.242 grid_collocate_task_list 119 9.7 10.287 10.378 10.287 10.378 make_full_inverse_cholesky 11 9.9 0.002 0.003 10.108 10.371 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 9.352 9.445 pw_gpu_r3dc1d_3d_ps 606 13.1 2.422 2.438 8.812 8.813 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.775 8.775 pw_gpu_c1dr3d_3d_ps 595 14.2 2.295 2.310 8.372 8.385 grid_integrate_task_list 119 12.3 7.556 7.622 7.556 7.622 qs_ot_get_derivative 108 11.5 0.002 0.002 7.544 7.548 init_scf_run 11 5.9 0.000 0.000 7.299 7.299 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.298 7.298 make_images_data 4638 15.5 0.066 0.066 6.964 6.977 multiply_cannon_multrec 4638 15.5 2.144 2.156 6.905 6.937 hybrid_alltoall_any 4638 16.5 5.177 5.192 6.707 6.722 potential_pw2rs 119 12.3 0.038 0.039 6.670 6.672 copy_dbcsr_to_fm 153 11.3 0.145 0.146 5.962 5.967 transfer_dbcsr_to_fm 11 10.9 0.030 0.032 5.516 5.518 dbcsr_to_fm_plan_create 11 12.9 4.644 4.701 5.162 5.171 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.645 4.703 ot_diis_step 108 11.5 0.007 0.007 4.532 4.532 mp_alltoall_z22v 1201 15.6 4.437 4.492 4.437 4.492 build_core_ppl_forces 11 5.9 4.421 4.484 4.421 4.484 dbcsr_mm_accdrv_process 9638 16.2 1.002 1.328 4.336 4.348 wfi_extrapolate 11 7.9 0.001 0.001 4.154 4.154 mp_waitall_1 65419 16.9 3.956 3.962 3.956 3.962 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.914 3.915 apply_single 119 13.6 0.001 0.001 3.914 3.914 qs_ot_get_p 119 10.4 0.002 0.002 3.820 3.824 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.721 3.741 calculate_dm_sparse 119 9.5 0.001 0.001 3.673 3.683 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.190 3.191 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 3.109 3.110 multiply_cannon_sync_h2d 4638 15.5 2.999 3.013 2.999 3.013 jit_kernel_multiply 12 15.8 2.673 2.990 2.673 2.990 transfer_rs2pw 487 10.6 0.009 0.010 2.797 2.961 build_kinetic_matrix_low 22 6.9 2.757 2.788 2.868 2.899 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.894 2.895 qs_create_task_list 11 7.9 0.000 0.000 2.818 2.894 generate_qs_task_list 11 8.9 1.291 1.298 2.818 2.894 pw_poisson_solve 119 10.3 0.004 0.004 2.807 2.813 yz_to_x 606 14.1 0.483 0.486 2.733 2.758 x_to_yz 595 15.2 0.513 0.517 2.700 2.725 calculate_first_density_matrix 1 7.0 0.000 0.000 2.660 2.660 cp_fm_cholesky_invert 11 10.9 2.595 2.595 2.595 2.595 transfer_rs2pw_140 130 11.5 1.643 1.653 2.339 2.509 qs_ot_p2m_diag 50 11.0 0.094 0.094 2.483 2.484 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.404 2.405 build_core_ppl 11 7.9 2.268 2.300 2.268 2.300 build_overlap_matrix_low 22 6.9 2.135 2.142 2.243 2.251 dbcsr_special_finalize 6957 15.5 0.047 0.047 2.235 2.242 dbcsr_complete_redistribute 318 12.2 0.809 0.824 1.963 2.228 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=111.12, 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=79.019, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.287, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.556, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.177, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.644, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.437, 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 0.031 0.033 102.773 102.773 qs_mol_dyn_low 1 2.0 0.005 0.005 102.281 102.284 qs_forces 11 3.9 0.002 0.002 102.228 102.228 qs_energies 11 4.9 0.002 0.002 89.468 89.468 scf_env_do_scf 11 5.9 0.001 0.001 71.838 71.838 velocity_verlet 10 3.0 0.002 0.002 66.053 66.071 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.174 57.174 rebuild_ks_matrix 107 8.3 0.001 0.001 25.820 25.823 qs_ks_build_kohn_sham_matrix 107 9.3 0.024 0.025 25.820 25.823 dbcsr_multiply_generic 1999 12.5 0.149 0.150 25.363 25.366 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.633 23.635 qs_scf_new_mos 96 7.5 0.001 0.001 20.434 20.436 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.433 20.435 ot_scf_mini 96 9.5 0.003 0.003 18.600 18.602 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.086 18.098 calculate_rho_elec 107 8.7 0.848 0.852 18.085 18.097 fft_wrap_pw1pw2 1081 11.6 0.023 0.024 15.676 15.688 init_scf_loop 11 6.9 0.001 0.001 14.598 14.598 sum_up_and_integrate 107 10.3 0.004 0.004 13.678 13.686 integrate_v_rspace 107 11.3 0.339 0.345 13.575 13.583 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.456 13.475 multiply_cannon 1999 13.5 0.353 0.362 12.634 12.761 multiply_cannon_loop 1999 14.5 0.261 0.263 11.451 11.476 make_m2s 3998 13.5 0.045 0.046 11.110 11.225 prepare_preconditioner 11 7.9 0.000 0.000 11.118 11.119 make_preconditioner 11 8.9 0.000 0.000 11.118 11.119 make_images 3998 14.5 1.171 1.219 10.934 11.049 ot_mini 96 10.5 0.001 0.001 10.877 10.879 density_rs2pw 107 9.7 0.008 0.009 10.231 10.317 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.903 10.177 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.814 9.814 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 9.311 9.510 pw_gpu_r3dc1d_3d_ps 546 13.1 2.237 2.284 8.095 8.096 pw_gpu_c1dr3d_3d_ps 535 14.2 2.062 2.082 7.551 7.564 grid_integrate_task_list 107 12.3 7.202 7.204 7.202 7.204 init_scf_run 11 5.9 0.000 0.000 7.132 7.132 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.131 7.131 grid_collocate_task_list 107 9.7 6.980 7.043 6.980 7.043 qs_ot_get_derivative 96 11.5 0.002 0.002 6.737 6.740 make_images_data 3998 15.5 0.056 0.056 6.522 6.546 multiply_cannon_multrec 3998 15.5 1.887 1.899 6.434 6.462 hybrid_alltoall_any 3998 16.5 4.755 4.865 6.296 6.320 potential_pw2rs 107 12.3 0.035 0.035 6.034 6.035 copy_dbcsr_to_fm 147 11.2 0.152 0.159 5.664 5.673 transfer_dbcsr_to_fm 11 10.9 0.037 0.042 5.235 5.247 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.726 4.893 dbcsr_to_fm_plan_create 11 12.9 4.543 4.613 4.866 4.875 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.636 4.710 build_core_ppl_forces 11 5.9 4.410 4.577 4.410 4.577 dbcsr_mm_accdrv_process 8494 16.1 1.133 1.628 4.175 4.187 mp_alltoall_z22v 1081 15.6 4.070 4.144 4.070 4.144 ot_diis_step 96 11.5 0.006 0.006 4.116 4.116 wfi_extrapolate 11 7.9 0.001 0.001 4.028 4.028 qs_create_task_list 11 7.9 0.000 0.000 3.785 3.876 generate_qs_task_list 11 8.9 1.616 1.632 3.785 3.875 mp_waitall_1 56411 16.9 3.701 3.857 3.701 3.857 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.679 3.680 apply_single 107 13.6 0.001 0.001 3.678 3.679 calculate_dm_sparse 107 9.5 0.001 0.001 3.377 3.379 qs_ot_get_p 107 10.4 0.001 0.001 3.319 3.325 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.241 3.241 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.993 2.993 jit_kernel_multiply 12 15.6 2.454 2.960 2.454 2.960 build_kinetic_matrix_low 22 6.9 2.748 2.776 2.858 2.886 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.721 2.721 multiply_cannon_sync_h2d 3998 15.5 2.683 2.715 2.683 2.715 transfer_rs2pw 439 10.6 0.009 0.009 2.540 2.690 calculate_first_density_matrix 1 7.0 0.000 0.000 2.641 2.642 cp_fm_cholesky_invert 11 10.9 2.604 2.604 2.604 2.604 yz_to_x 546 14.1 0.433 0.435 2.537 2.593 pw_poisson_solve 107 10.3 0.003 0.003 2.521 2.526 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.510 2.511 x_to_yz 535 15.2 0.460 0.463 2.427 2.439 dbcsr_complete_redistribute 306 12.1 0.827 0.845 2.037 2.310 build_core_ppl 11 7.9 2.254 2.304 2.254 2.304 transfer_rs2pw_140 118 11.5 1.488 1.498 2.129 2.283 build_overlap_matrix_low 22 6.9 2.105 2.111 2.214 2.221 qs_ot_p2m_diag 44 11.0 0.082 0.083 2.172 2.174 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.817 2.094 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=102.773, 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=74.883, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.202, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.98, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.755, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.543, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.41, 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 0.049 0.049 251.349 251.349 qs_mol_dyn_low 1 2.0 0.005 0.005 250.536 250.539 qs_forces 11 3.9 0.002 0.002 250.480 250.480 qs_energies 11 4.9 0.002 0.002 215.941 215.941 velocity_verlet 10 3.0 0.002 0.002 198.052 198.072 scf_env_do_scf 11 5.9 0.001 0.002 193.046 193.046 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 166.229 166.229 rebuild_ks_matrix 117 8.5 0.001 0.001 123.463 123.471 qs_ks_build_kohn_sham_matrix 117 9.5 0.028 0.028 123.463 123.470 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.758 109.765 fft_wrap_pw1pw2 2000 12.9 0.053 0.054 71.993 72.014 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.137 68.137 qs_vxc_create 117 10.5 0.003 0.003 63.482 63.497 xc_vxc_pw_create 117 11.5 1.600 1.600 63.480 63.495 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.479 62.492 calculate_rho_elec 117 8.9 1.353 1.354 62.478 62.491 sum_up_and_integrate 117 10.5 0.005 0.005 45.135 45.221 integrate_v_rspace 117 11.5 0.230 0.231 44.924 45.010 grid_collocate_task_list 117 9.9 41.828 41.966 41.828 41.966 xc_pw_derive 702 13.5 0.011 0.011 40.042 40.056 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.918 10.963 38.404 38.405 xc_rho_set_and_dset_create 117 12.5 0.965 0.969 34.800 34.850 pw_gpu_r3dc1d_3d_ps 947 14.5 9.906 9.980 33.523 33.543 grid_integrate_task_list 117 12.5 33.230 33.317 33.230 33.317 init_scf_loop 14 6.8 0.001 0.001 26.764 26.764 xc_pw_divergence 117 12.5 0.006 0.007 26.669 26.709 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.805 19.959 dbcsr_multiply_generic 2077 12.5 0.164 0.165 19.861 19.933 mp_alltoall_z22v 2000 16.9 19.511 19.582 19.511 19.582 density_rs2pw 117 9.9 0.010 0.010 19.270 19.418 qs_scf_new_mos 106 7.8 0.001 0.001 14.797 14.800 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.796 14.800 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.533 14.534 ot_scf_mini 106 9.8 0.003 0.003 13.304 13.311 xc_functional_eval 117 13.5 0.002 0.002 13.045 13.073 pbe_lda_eval 117 14.5 13.044 13.072 13.044 13.072 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.063 13.063 x_to_yz 1053 16.2 2.612 2.615 12.846 12.889 potential_pw2rs 117 12.5 0.061 0.062 11.464 11.467 prepare_preconditioner 14 7.8 0.000 0.000 11.423 11.430 make_preconditioner 14 8.8 0.000 0.000 11.423 11.430 yz_to_x 947 15.5 1.882 1.888 11.159 11.183 build_core_ppl_forces 11 5.9 9.720 9.904 9.720 9.904 multiply_cannon 2077 13.5 0.377 0.383 9.786 9.809 init_scf_run 11 5.9 0.000 0.000 9.302 9.303 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.302 9.302 multiply_cannon_loop 2077 14.5 0.275 0.278 8.605 8.632 pw_gpu_sf 1053 16.2 8.622 8.625 8.622 8.625 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.514 8.576 make_m2s 4154 13.5 0.049 0.049 8.403 8.405 make_images 4154 14.5 1.101 1.111 8.198 8.201 ot_mini 106 10.8 0.001 0.001 8.174 8.179 pw_gpu_fg 947 15.5 7.672 7.709 7.672 7.709 wfi_extrapolate 11 7.9 0.002 0.002 7.166 7.166 build_kinetic_matrix_low 22 6.9 6.891 6.929 6.987 7.025 make_full_inverse_cholesky 14 9.8 0.000 0.000 6.071 6.230 pw_gpu_ffc 1053 16.2 5.997 5.998 5.997 5.998 build_overlap_matrix_low 22 6.9 5.884 5.892 5.980 5.987 qs_ot_get_derivative 106 11.8 0.002 0.002 5.181 5.187 pw_poisson_solve 117 10.5 0.004 0.004 4.890 4.901 transfer_rs2pw 479 10.8 0.011 0.011 4.679 4.894 make_full_single_inverse 14 9.8 0.002 0.002 4.731 4.732 pw_gpu_cff 947 15.5 4.720 4.727 4.720 4.727 multiply_cannon_multrec 4154 15.5 1.831 1.844 4.584 4.592 make_images_data 4154 15.5 0.065 0.066 4.413 4.427 pw_derive 1053 13.8 4.194 4.195 4.194 4.195 hybrid_alltoall_any 4154 16.5 3.074 3.088 4.151 4.162 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.102 4.136 transfer_rs2pw_200 128 11.7 2.781 2.796 3.902 4.119 build_core_ppl 11 7.9 3.788 3.846 3.788 3.846 copy_dbcsr_to_fm 143 10.8 0.089 0.090 3.786 3.797 mp_waitall_1 58635 17.0 3.694 3.702 3.694 3.702 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.385 3.386 transfer_pw2rs 479 13.4 0.008 0.008 3.228 3.229 dbcsr_to_fm_plan_create 14 12.8 2.813 2.873 3.192 3.193 arnoldi_generalized_ev 14 10.8 0.000 0.000 3.007 3.007 ot_diis_step 106 11.8 0.006 0.006 2.971 2.971 dbcsr_sym_matrix_vector_mult 1269 12.5 0.043 0.043 2.958 2.959 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.814 2.830 pw_copy 1755 13.0 2.784 2.797 2.784 2.797 gev_build_subspace 23 11.5 0.013 0.013 2.777 2.777 qs_create_task_list 11 7.9 0.000 0.000 2.710 2.736 generate_qs_task_list 11 8.9 1.522 1.532 2.710 2.735 transfer_pw2rs_200 128 14.1 1.640 1.643 2.573 2.574 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.542 2.565 2.549 2.573 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.542 2.550 apply_single 120 13.8 0.001 0.001 2.542 2.550 dbcsr_mm_accdrv_process 9444 16.2 0.885 0.971 2.462 2.465 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.403 2.406 calculate_dm_sparse 117 9.7 0.001 0.001 2.267 2.278 pw_poisson_set 118 11.5 0.006 0.006 2.188 2.198 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.035 2.036 pw_integral_ab_c1d_c1d_gs 117 11.5 1.913 1.916 1.935 1.937 qs_ot_get_p 120 10.5 0.001 0.001 1.840 1.843 multiply_cannon_sync_h2d 4154 15.5 1.744 1.755 1.744 1.755 dbcsr_special_finalize 6231 15.5 0.040 0.041 1.682 1.682 pw_axpy 1170 12.0 1.663 1.673 1.663 1.673 dbcsr_complete_redistribute 309 11.8 0.591 0.599 1.457 1.619 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.569 1.572 mp_sendrecv_dv 479 12.8 1.361 1.560 1.361 1.560 dbcsr_merge_single_wm 4154 16.5 0.155 0.156 1.551 1.552 cp_fm_cholesky_invert 14 10.8 1.529 1.529 1.529 1.529 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.243 1.403 calculate_rho_core 11 7.9 0.181 0.181 1.337 1.399 multiply_cannon_metrocomm1 4154 15.5 0.014 0.014 1.359 1.373 dbcsr_dot 1125 12.2 1.246 1.247 1.323 1.325 calculate_first_density_matrix 1 7.0 0.000 0.000 1.283 1.283 jit_kernel_multiply 9 15.2 1.023 1.109 1.023 1.109 dbcsr_sort_data 4154 17.5 1.102 1.102 1.102 1.102 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.038 1.039 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.900 0.903 build_core_ppnl_forces 11 5.9 0.886 0.901 0.886 0.901 dbcsr_copy 7924 13.4 0.221 0.222 0.870 0.871 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.865 0.866 grid_create_task_list 11 9.9 0.825 0.831 0.825 0.831 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.826 0.827 calculate_ptrace_kp 234 9.5 0.001 0.001 0.825 0.826 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.621 0.771 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.736 0.736 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.719 0.720 cp_fm_cholesky_decompose 28 10.5 0.717 0.717 0.717 0.717 qs_init_subsys 1 2.0 0.001 0.001 0.716 0.716 make_images_pack 4154 15.5 0.692 0.696 0.708 0.712 qs_env_setup 1 3.0 0.000 0.000 0.707 0.708 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.706 0.708 pw_env_rebuild 1 5.0 0.000 0.000 0.706 0.708 dbcsr_finalize 4569 14.0 0.066 0.067 0.700 0.704 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.704 0.704 cp_fm_diag_elpa_base 19 14.0 0.693 0.695 0.703 0.703 pw_grid_setup 4 6.0 0.000 0.000 0.678 0.680 pw_grid_setup_internal 4 7.0 0.008 0.008 0.666 0.668 mp_sum_d 3821 11.6 0.456 0.647 0.456 0.647 cp_fm_uplo_to_full 47 13.4 0.474 0.638 0.474 0.638 transfer_rs2pw_70 117 11.9 0.418 0.420 0.605 0.606 dbcsr_merge_all 4154 15.2 0.193 0.196 0.594 0.598 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.592 0.594 acc_transpose_blocks 4154 15.5 0.026 0.026 0.581 0.584 dbcsr_copy_into_existing 22 7.9 0.581 0.582 0.582 0.583 make_basis_sm 14 9.3 0.001 0.001 0.579 0.579 dbcsr_mm_accdrv_process_sort 9444 17.2 0.554 0.557 0.554 0.557 pw_zero 585 13.0 0.552 0.553 0.552 0.553 pw_grid_sort 4 8.0 0.397 0.400 0.537 0.542 mp_alltoall_d11v 1526 13.9 0.507 0.516 0.507 0.516 transfer_pw2rs_70 117 14.5 0.326 0.327 0.507 0.509 mp_sum_l 6260 13.5 0.374 0.466 0.374 0.466 dbcsr_sort_indices 10944 16.6 0.456 0.457 0.456 0.457 ot_scf_init 14 7.8 0.002 0.002 0.448 0.457 parallel_gemm_fm_cosma 96 8.9 0.449 0.451 0.449 0.451 calculate_ecore_overlap 22 5.9 0.002 0.002 0.255 0.438 compute_matrix_w 11 5.9 0.000 0.000 0.436 0.437 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.436 0.437 reorthogonalize_vectors 10 9.0 0.000 0.000 0.409 0.410 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.384 0.385 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.246 0.246 0.380 0.381 mp_alltoall_i22 504 14.0 0.213 0.379 0.213 0.379 dbcsr_add_d 1879 13.1 0.004 0.004 0.355 0.356 dbcsr_add_anytype 1879 14.1 0.186 0.189 0.351 0.352 distribute_tasks 11 9.9 0.346 0.348 0.346 0.348 mp_alltoall_i 14 13.8 0.275 0.336 0.275 0.336 setup_rec_index_2d 4154 14.5 0.322 0.322 0.322 0.322 pw_scale 468 12.0 0.320 0.321 0.320 0.321 multiply_cannon_multrec_finali 2077 16.5 0.006 0.006 0.291 0.295 integrate_v_core_rspace 11 7.9 0.075 0.075 0.294 0.295 dbcsr_mm_multrec_finalize 2077 17.5 0.026 0.028 0.285 0.289 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.273 acc_transpose_blocks_kernels 4154 16.5 0.058 0.058 0.269 0.269 dbcsr_make_untransposed_blocks 2537 13.5 0.253 0.254 0.267 0.267 dbcsr_create_new 23123 14.8 0.121 0.123 0.261 0.265 build_core_ppnl 11 7.9 0.258 0.262 0.258 0.262 dbcsr_mm_sched_finalize 2077 18.5 0.254 0.255 0.260 0.261 acc_transpose_blocks_sync 12462 16.5 0.259 0.261 0.259 0.261 pw_multiply_with 117 11.5 0.257 0.257 0.257 0.257 dbcsr_data_copy_aa2 2361 15.5 0.255 0.255 0.255 0.255 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=251.349, 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=132.81799999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.828, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.23, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.511, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=13.044, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.918, 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 0.289 0.293 960.631 960.631 qs_mol_dyn_low 1 2.0 0.004 0.004 958.003 958.007 qs_forces 11 3.9 0.002 0.002 957.945 957.945 qs_energies 11 4.9 0.002 0.002 861.210 861.210 scf_env_do_scf 11 5.9 0.001 0.002 819.606 819.607 velocity_verlet 10 3.0 0.002 0.002 763.725 763.745 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 735.361 735.361 rebuild_ks_matrix 117 8.5 0.001 0.001 657.838 657.839 qs_ks_build_kohn_sham_matrix 117 9.5 0.030 0.030 657.837 657.838 qs_ks_update_qs_env 119 7.8 0.002 0.002 577.922 577.926 fft_wrap_pw1pw2 3053 12.6 0.081 0.081 460.592 463.116 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 441.998 444.649 qs_vxc_create 117 10.5 0.003 0.003 407.988 408.003 xc_vxc_pw_create 117 11.5 5.066 5.086 407.985 408.000 xc_rho_set_and_dset_create 117 12.5 6.428 6.435 270.839 273.843 qs_rho_update_rho_low 117 7.9 0.002 0.002 238.017 238.020 calculate_rho_elec 234 8.9 7.526 7.533 238.016 238.019 pw_gpu_r3dc1d_3d_ps 1532 14.1 133.104 133.245 230.150 232.681 pw_gpu_c1dr3d_3d_ps 1521 15.1 131.220 131.315 230.341 230.347 xc_pw_derive 702 13.5 0.013 0.013 197.965 200.670 sum_up_and_integrate 117 10.5 0.008 0.008 192.865 193.346 integrate_v_rspace 234 11.5 0.458 0.459 191.963 192.439 density_rs2pw 234 9.9 0.024 0.024 175.860 176.229 xc_functional_eval 234 13.5 0.004 0.004 161.974 164.981 libxc_spin_unpolarized_eval 234 14.5 161.499 164.506 161.970 164.977 xc_pw_divergence 117 12.5 0.008 0.008 130.587 133.375 potential_pw2rs 234 12.5 0.299 0.303 103.894 104.165 grid_integrate_task_list 234 12.5 87.610 88.355 87.610 88.355 init_scf_loop 13 6.8 0.001 0.001 84.192 84.193 mp_alltoall_z22v 3053 16.6 78.667 80.892 78.667 80.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 80.752 80.752 grid_collocate_task_list 234 9.9 54.487 54.862 54.487 54.862 yz_to_x 1532 15.1 7.848 7.855 48.852 51.222 x_to_yz 1521 16.1 9.489 9.497 47.152 47.298 transfer_rs2pw 947 10.9 0.022 0.023 38.857 39.307 transfer_rs2pw_400 245 11.8 27.822 28.026 34.014 34.436 transfer_pw2rs 947 13.5 0.019 0.019 31.753 31.754 pw_gpu_sf 1521 16.1 31.538 31.583 31.538 31.583 pw_gpu_fg 1532 15.1 30.712 30.732 30.712 30.732 transfer_pw2rs_400 245 14.3 22.612 22.826 28.285 28.304 init_scf_run 11 5.9 0.000 0.000 26.004 26.004 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.003 26.004 wfi_extrapolate 11 7.9 0.002 0.002 22.160 22.161 dbcsr_multiply_generic 2139 12.6 0.166 0.168 20.390 20.892 pw_gpu_ffc 1521 16.1 20.403 20.404 20.403 20.404 pw_poisson_solve 117 10.5 0.004 0.004 18.486 18.502 pw_gpu_cff 1532 15.1 17.316 17.319 17.316 17.319 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 15.757 15.972 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 15.080 15.080 qs_scf_new_mos 106 7.8 0.001 0.001 14.963 14.964 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.962 14.963 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.543 14.664 ot_scf_mini 106 9.8 0.003 0.003 13.461 13.461 pw_derive 1053 13.8 12.399 12.405 12.399 12.405 prepare_preconditioner 13 7.8 0.000 0.000 10.891 10.894 make_preconditioner 13 8.8 0.000 0.000 10.891 10.894 multiply_cannon 2139 13.6 0.378 0.382 9.883 9.907 mp_waitall_1 60839 17.0 9.436 9.628 9.436 9.628 pw_copy 2223 13.1 9.371 9.396 9.371 9.396 pw_integral_ab_c1d_c1d_gs 117 11.5 8.888 8.983 9.190 9.205 multiply_cannon_loop 2139 14.6 0.283 0.284 8.700 8.710 make_m2s 4278 13.6 0.049 0.050 8.348 8.361 ot_mini 106 10.8 0.001 0.001 8.238 8.239 mp_sendrecv_dv 947 12.9 7.528 8.158 7.528 8.158 make_images 4278 14.6 1.113 1.117 8.146 8.156 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.664 7.668 build_core_ppl_forces 11 5.9 7.115 7.320 7.115 7.320 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.987 7.074 pw_poisson_set 118 11.5 0.007 0.007 6.897 6.913 pw_axpy 1638 11.7 6.119 6.125 6.119 6.125 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.923 6.071 build_kinetic_matrix_low 22 6.9 5.831 5.837 5.919 5.924 calculate_rho_core 11 7.9 0.485 0.486 5.423 5.497 qs_ot_get_derivative 106 11.8 0.002 0.002 5.233 5.234 build_overlap_matrix_low 22 6.9 5.075 5.081 5.164 5.169 multiply_cannon_multrec 4278 15.6 1.868 1.884 4.653 4.674 make_images_data 4278 15.6 0.062 0.062 4.369 4.380 make_full_single_inverse 13 9.8 0.002 0.002 4.377 4.377 transfer_rs2pw_140 234 11.9 3.006 3.031 4.088 4.127 hybrid_alltoall_any 4278 16.6 3.060 3.070 4.115 4.127 copy_dbcsr_to_fm 138 10.8 0.087 0.088 3.763 3.768 transfer_dbcsr_to_fm 13 10.8 0.004 0.006 3.371 3.372 dbcsr_to_fm_plan_create 13 12.8 2.872 2.987 3.169 3.173 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.022 3.037 ot_diis_step 106 11.8 0.006 0.006 2.984 2.984 build_core_ppl 11 7.9 2.871 2.933 2.871 2.933 transfer_pw2rs_140 234 14.5 1.751 1.757 2.793 2.809 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.778 2.779 dbcsr_sym_matrix_vector_mult 1206 12.5 0.041 0.041 2.728 2.729 gev_build_subspace 22 11.5 0.013 0.013 2.569 2.569 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.518 2.523 apply_single 119 13.8 0.001 0.001 2.517 2.523 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.502 2.504 dbcsr_mm_accdrv_process 9536 16.3 0.904 1.141 2.490 2.500 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.347 2.355 2.354 2.362 calculate_dm_sparse 117 9.7 0.001 0.001 2.274 2.276 qs_init_subsys 1 2.0 0.001 0.001 2.237 2.237 qs_env_setup 1 3.0 0.000 0.000 2.228 2.229 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.228 2.229 pw_env_rebuild 1 5.0 0.000 0.000 2.228 2.229 pw_zero 702 12.6 2.199 2.209 2.199 2.209 pw_grid_setup 4 6.0 0.000 0.000 2.156 2.157 pw_grid_setup_internal 4 7.0 0.023 0.023 2.121 2.122 qs_create_task_list 11 7.9 0.000 0.000 1.981 2.060 generate_qs_task_list 11 8.9 1.009 1.021 1.980 2.060 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.023 2.025 qs_ot_get_p 119 10.6 0.001 0.001 1.895 1.898 multiply_cannon_sync_h2d 4278 15.6 1.764 1.803 1.764 1.803 pw_grid_sort 4 8.0 1.295 1.297 1.758 1.764 dbcsr_special_finalize 6417 15.6 0.041 0.041 1.664 1.667 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.567 1.570 mp_sum_d 3883 11.6 1.338 1.552 1.338 1.552 dbcsr_complete_redistribute 299 11.7 0.579 0.582 1.402 1.545 dbcsr_merge_single_wm 4278 16.6 0.150 0.151 1.532 1.535 cp_fm_cholesky_invert 13 10.8 1.445 1.445 1.445 1.445 integrate_v_core_rspace 11 7.9 0.164 0.165 1.443 1.443 multiply_cannon_metrocomm1 4278 15.6 0.014 0.014 1.344 1.356 dbcsr_dot 1134 12.2 1.258 1.261 1.341 1.353 mp_sum_l 6446 13.6 0.866 1.348 0.866 1.348 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.188 1.336 calculate_first_density_matrix 1 7.0 0.000 0.000 1.289 1.290 jit_kernel_multiply 12 15.0 1.021 1.250 1.021 1.250 pw_scale 585 11.9 1.140 1.148 1.140 1.148 dbcsr_sort_data 4278 17.6 1.086 1.088 1.086 1.088 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.033 1.034 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.948 0.969 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=960.631, 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=368.53099999999995, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=161.499, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=133.104, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=131.22, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.61, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=78.667, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.029 97.579 97.579 qs_energies 1 2.0 0.001 0.001 96.023 96.023 scf_env_do_scf 1 3.0 0.000 0.000 94.916 94.916 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 94.916 94.916 qs_scf_new_mos_kp 10 5.0 0.000 0.000 92.283 92.355 do_general_diag_kp 10 6.0 37.130 37.260 92.283 92.355 cp_cfm_geeig_local 14984 7.0 33.669 33.717 33.669 33.717 kpoint_density_transform 10 7.0 0.015 0.016 19.845 19.851 kpoint_density_transform_regul 10 8.0 0.171 0.174 19.819 19.819 kp_density_fft 10 9.0 2.324 2.334 15.840 15.841 k_grid_to_cell_fft 910 10.0 3.658 3.730 11.089 11.253 fft3d_s 28881 11.0 7.402 7.492 7.432 7.523 mp_alltoall_z11v 910 10.0 2.428 2.602 2.428 2.602 copy_fm_to_dbcsr 8860 9.0 0.056 0.057 1.986 2.005 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.932 2.004 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=97.579, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=13.291999999999987, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=37.13, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=33.669, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.402, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=3.658, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=2.428, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 109.481 109.481 qs_energies 1 2.0 0.000 0.000 109.107 109.109 mp2_main 1 3.0 0.000 0.001 101.385 101.387 mp2_gpw_main 1 4.0 0.000 0.000 99.455 99.456 rpa_ri_compute_en 1 5.0 0.000 0.000 90.498 90.499 rpa_num_int 1 6.0 0.000 0.001 90.488 90.490 dbt_total 2336 9.6 0.022 0.022 71.671 71.671 compute_mat_P_omega 1 7.0 0.002 0.002 71.291 71.292 compute_mat_P_omega_contract 10 8.0 5.791 5.841 70.960 70.976 dbt_contract 787 11.0 0.050 0.052 46.329 46.331 dbt_tas_total 1149 12.2 0.155 0.157 35.363 35.363 dbt_tas_multiply 807 12.1 0.003 0.003 34.603 34.605 dbt_tas_dbm 807 14.1 0.007 0.007 26.510 26.510 dbt_copy 1107 10.7 0.071 0.072 25.747 25.827 dbm_multiply 807 16.1 25.048 25.149 25.048 25.149 compute_mat_P_omega_calc_M_occ 250 9.0 5.777 5.844 24.364 24.364 dbt_reshape 594 11.8 7.364 7.397 17.558 17.674 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.388 16.580 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.016 15.016 compute_QP_energies 1 7.0 0.000 0.000 13.133 13.133 compute_self_energy_cubic_gw 1 8.0 0.135 0.137 13.133 13.133 dbt_tas_reserve_blocks_index 3266 14.3 0.740 0.747 10.844 10.961 dbm_reserve_blocks 3634 15.3 10.408 10.519 10.408 10.519 dbt_crop 1042 12.0 7.166 7.217 9.601 9.655 dbt_reserve_blocks_index 2347 13.0 0.360 0.361 9.260 9.507 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 9.036 9.261 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.150 9.151 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.945 8.945 mp_waitall_2 2656 15.9 8.151 8.153 8.151 8.153 dbt_tas_mm_2 251 15.0 0.003 0.003 7.747 7.747 dbt_communicate_buffer 594 12.8 0.015 0.015 7.415 7.422 scf_env_do_scf 1 3.0 0.000 0.000 7.085 7.085 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 7.085 7.085 contract_cubic_gw 21 9.0 0.000 0.000 6.101 6.101 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.990 5.998 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.782 5.792 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.066 5.119 multiply_cannon 30 9.1 0.005 0.005 4.854 4.904 multiply_cannon_loop 30 10.1 0.005 0.005 4.793 4.843 dbt_tas_copy 511 11.5 2.568 2.612 4.328 4.503 multiply_cannon_multrec 60 11.1 0.262 0.262 4.168 4.176 get_2c_integrals 1 6.0 0.000 0.000 3.977 3.977 qs_scf_new_mos 17 5.0 0.001 0.001 3.909 3.957 dbcsr_mm_accdrv_process 328 12.3 0.879 1.734 3.599 3.604 jit_kernel_multiply 17 11.2 2.712 3.562 2.712 3.562 compute_2c_integrals 1 7.0 0.000 0.000 3.135 3.136 trace_sigma_gw 21 9.0 0.417 0.429 3.057 3.057 mp_sync 8688 11.6 2.731 2.802 2.731 2.802 fft_wrap_pw1pw2 301 10.2 0.006 0.007 2.744 2.745 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.250 0.253 2.544 2.730 build_3c_integrals 5 6.0 1.696 1.712 2.414 2.600 qs_ks_build_kohn_sham_matrix 18 6.9 0.004 0.004 2.590 2.591 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.550 2.561 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.557 2.558 rebuild_ks_matrix 17 6.0 0.000 0.000 2.549 2.550 convert_to_new_pgrid 2421 14.1 0.039 0.039 2.510 2.511 dbm_copy 1614 15.1 2.471 2.472 2.471 2.472 fill_fm_L_from_L_loc_non_block 1 9.0 2.443 2.453 2.443 2.453 dbt_split_copyback 70 10.6 0.991 1.003 2.416 2.421 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=109.481, 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=51.343999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.048, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.408, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.151, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.364, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.166, 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 0.025 0.027 215.652 215.652 qs_forces 1 2.0 0.000 0.000 215.140 215.140 rebuild_ks_matrix 7 6.6 0.000 0.000 210.620 210.620 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 210.620 210.620 hfx_ks_matrix 7 8.6 0.000 0.000 206.657 206.657 dbt_total 849 11.0 0.010 0.010 153.447 153.447 hfx_ri_update_ks 7 9.6 0.000 0.000 117.218 117.218 hfx_ri_update_ks_Pmat 7 10.6 24.336 24.365 117.212 117.213 qs_energies 1 3.0 0.000 0.000 111.776 111.776 scf_env_do_scf 1 4.0 0.000 0.000 109.586 109.586 qs_ks_update_qs_env 8 6.0 0.000 0.000 107.312 107.312 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 103.316 103.316 hfx_ri_update_forces 1 7.0 1.186 1.190 89.436 89.436 dbt_contract 207 12.4 0.054 0.054 87.194 87.194 dbt_tas_total 369 13.4 0.087 0.088 71.555 71.555 dbt_tas_multiply 216 13.5 0.001 0.001 68.353 68.354 dbt_copy 423 11.8 0.048 0.049 61.010 61.491 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 58.973 58.973 dbt_tas_dbm 216 15.5 0.002 0.002 53.312 53.312 hfx_ri_forces_Pmat_3c 1 8.0 3.533 3.605 51.537 51.574 init_scf_loop 2 5.0 0.000 0.000 50.612 50.612 dbm_multiply 216 17.5 49.776 49.906 49.776 49.906 dbt_reshape 175 13.2 20.182 20.365 46.467 46.967 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 32.557 32.558 precalc_derivatives 1 8.0 2.144 2.196 31.478 31.479 mp_waitall_2 1022 16.5 24.502 24.715 24.502 24.715 dbt_tas_mm_2 91 16.5 0.001 0.001 22.079 22.079 dbt_communicate_buffer 175 14.2 0.005 0.005 20.067 20.253 dbt_tas_reserve_blocks_index 1323 15.4 1.925 1.938 19.591 19.730 dbt_crop 372 13.7 14.309 14.367 18.559 18.770 dbm_reserve_blocks 1491 16.3 18.343 18.487 18.343 18.487 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.411 18.411 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.694 16.869 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.764 16.764 build_3c_derivatives 3 9.0 2.574 2.584 16.575 16.578 dbt_reserve_blocks_index 889 14.5 0.698 0.702 15.937 16.166 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.631 15.854 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.470 15.470 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.928 11.936 dbt_tas_copy 248 12.5 4.535 4.535 8.635 8.723 mp_sync 2901 12.8 7.499 8.487 7.499 8.487 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.952 5.952 dbt_tas_replicate 168 15.1 2.524 2.550 5.661 5.692 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 5.120 5.127 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.905 1.933 4.954 4.982 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.457 4.483 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=215.652, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=78.51299999999998, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.776, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.502, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=24.336, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.182, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=18.343, 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 0.014 111.457 111.457 qs_energies 1 2.0 0.000 0.000 111.236 111.236 mp2_main 1 3.0 0.000 0.000 102.030 102.030 mp2_gpw_main 1 4.0 0.001 0.001 101.444 101.444 mp2_ri_gpw_compute_in 1 5.0 0.615 0.617 54.146 54.148 mp2_ri_gpw_compute_en 1 5.0 0.104 0.104 47.226 47.227 mp2_ri_gpw_compute_in_loop 1 6.0 0.016 0.016 45.270 45.272 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.323 13.357 44.375 44.376 dbcsr_multiply_generic 2666 8.0 0.183 0.184 24.674 24.692 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 23.667 23.685 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.868 0.869 17.470 17.495 local_gemm 1040 8.0 16.602 16.627 16.602 16.627 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.350 16.357 make_m2s 5332 9.0 0.063 0.067 14.429 14.455 make_images 5332 10.0 2.389 2.394 14.226 14.253 make_images_data 5332 11.0 0.080 0.081 10.021 10.058 hybrid_alltoall_any 5332 12.0 9.792 9.827 9.822 9.857 multiply_cannon 2666 9.0 0.457 0.461 9.505 9.552 multiply_cannon_loop 2666 10.0 0.216 0.221 8.240 8.289 get_2c_integrals 1 6.0 0.005 0.005 8.242 8.261 scf_env_do_scf 1 3.0 0.000 0.000 8.161 8.162 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 8.161 8.162 integrate_v_rspace 1338 8.0 1.112 1.120 7.924 7.940 fft_wrap_pw1pw2 26668 10.4 0.152 0.152 7.868 7.928 compute_2c_integrals 1 7.0 0.008 0.008 7.585 7.586 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.393 7.402 mp2_eri_2c_integrate_gpw 1 9.0 2.207 2.210 7.369 7.378 collocate_function 1328 8.0 5.451 5.490 7.345 7.374 qs_scf_new_mos 10 5.0 0.000 0.000 6.428 6.428 mp2_ri_gpw_compute_en_comm 221 7.0 1.196 1.199 6.352 6.352 mp2_ri_gpw_compute_en_ener 1040 7.0 6.060 6.076 6.060 6.076 grid_integrate_task_list 1338 9.0 5.416 5.436 5.416 5.436 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.434 3.455 4.991 5.014 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.026 4.360 4.412 multiply_cannon_multrec 2676 11.0 1.732 1.756 4.077 4.110 mp_sendrecv_dm3 442 8.0 4.026 4.049 4.026 4.049 pw_gpu_r3dc1d_3d 13282 12.2 3.758 3.824 3.758 3.824 copy_dbcsr_to_fm 1351 8.0 0.096 0.097 3.663 3.665 eigensolver 11 5.8 0.002 0.002 3.561 3.564 potential_pw2rs 2666 10.0 0.109 0.109 2.871 2.877 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.804 2.806 cp_fm_diag_elpa_base 11 7.8 2.709 2.731 2.803 2.803 pw_gpu_c1dr3d_3d 13280 12.7 2.763 2.765 2.763 2.765 fft_wrap_pw1pw2_10 15957 11.5 0.023 0.023 2.506 2.517 replicate_iaK_2intgroup 1 6.0 2.289 2.290 2.436 2.438 collocate_single_gaussian 1328 10.0 0.106 0.108 2.434 2.437 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.373 2.384 fill_local_i_aL 884 7.5 2.300 2.328 2.300 2.328 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=111.457, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=60.22899999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.602, 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=13.323, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.792, 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=6.06, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.451, 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 0.128 0.128 209.515 209.515 qs_energies 1 2.0 0.000 0.000 208.266 208.266 scf_env_do_scf 1 3.0 0.000 0.000 193.193 193.193 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 193.193 193.193 qs_ks_update_qs_env 15 5.0 0.000 0.000 89.123 89.163 rebuild_ks_matrix 15 6.0 0.000 0.000 88.900 88.941 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 88.900 88.941 qs_scf_new_mos 15 5.0 0.152 0.174 70.496 70.548 fft_wrap_pw1pw2 1071 10.6 0.032 0.033 58.555 58.572 eigensolver 15 6.0 0.002 0.002 50.720 50.827 qs_vxc_create 15 8.0 0.184 0.187 44.672 44.675 sum_up_and_integrate 15 8.0 0.001 0.001 42.607 42.652 integrate_v_rspace 15 9.0 0.050 0.051 42.579 42.624 grid_integrate_task_list 15 10.0 34.183 34.223 34.183 34.223 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.929 30.935 cp_fm_diag_elpa_base 15 8.0 29.049 29.625 30.923 30.923 qs_rho_update_rho_low 16 5.0 0.000 0.000 30.768 30.769 calculate_rho_elec 16 6.0 0.203 0.204 30.768 30.769 pw_gpu_r3dc1d_3d_ps 516 12.6 6.745 6.860 29.302 29.319 pw_gpu_c1dr3d_3d_ps 555 12.7 5.970 5.991 29.214 29.214 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 29.064 29.081 calculate_vxc_nlvdw 15 9.0 1.157 1.161 28.964 28.964 cp_fm_cholesky_restore 45 7.0 17.804 18.546 17.804 18.546 grid_collocate_task_list 16 7.0 17.410 17.439 17.410 17.439 copy_dbcsr_to_fm 16 5.9 0.510 0.523 16.805 16.855 dbcsr_to_fm_plan_create 16 6.9 14.127 14.198 15.755 15.784 fft_wrap_pw1pw2_200 212 11.3 0.001 0.002 15.546 15.579 density_rs2pw 16 7.0 0.002 0.002 13.138 13.162 vdW_theta_forward 15 10.0 0.635 0.637 12.950 12.960 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.815 10.815 vdW_theta_inverse 15 10.0 0.447 0.454 10.372 10.375 mp_alltoall_z22v 1071 14.6 9.795 9.886 9.795 9.886 pw_gpu_ffc 555 13.7 9.754 9.813 9.754 9.813 pw_gpu_cff 516 13.6 9.473 9.504 9.473 9.504 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.410 9.445 potential_pw2rs 15 10.0 0.007 0.007 8.346 8.351 xc_vxc_pw_create 15 9.0 0.201 0.201 8.291 8.293 pw_gpu_fg 516 13.6 7.334 7.338 7.334 7.338 pw_gpu_sf 555 13.7 7.251 7.256 7.251 7.256 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.329 6.334 x_to_yz 555 13.7 1.119 1.120 6.204 6.248 yz_to_x 516 13.6 0.976 0.979 5.686 5.818 prepare_nlvdw_density 15 9.0 0.074 0.075 5.427 5.432 xc_pw_derive 90 11.0 0.001 0.001 5.243 5.254 build_core_ppnl 1 5.0 5.204 5.223 5.204 5.223 cp_fm_uplo_to_full 30 8.0 3.858 5.064 3.858 5.064 xc_rho_set_and_dset_create 15 10.0 0.138 0.142 4.533 4.539 gspace_mixing 14 5.0 0.141 0.142 4.474 4.474 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=209.515, 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=96.942, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.183, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=29.049, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.804, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.41, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=14.127, 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 2.218 2.307 176.147 176.147 qs_energies 1 2.0 0.000 0.000 173.729 173.731 ls_scf 1 3.0 0.000 0.000 165.614 165.617 ls_scf_main 1 4.0 0.001 0.001 153.077 153.079 density_matrix_trs4 5 5.0 0.004 0.004 121.777 121.823 dbcsr_multiply_generic 95 6.2 0.175 0.176 105.495 105.527 multiply_cannon 95 7.2 2.095 3.275 74.955 75.049 multiply_cannon_loop 95 8.2 0.180 0.180 62.465 62.542 multiply_cannon_multrec 190 9.2 48.346 48.475 54.101 54.218 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.215 29.253 make_m2s 190 7.2 0.016 0.016 25.802 25.825 make_images 190 8.2 5.661 5.718 25.186 25.213 matrix_ls_to_qs 5 6.0 0.000 0.000 19.423 19.550 dbcsr_complete_redistribute 11 7.5 11.988 12.143 16.630 16.804 matrix_decluster 5 7.0 0.000 0.000 15.132 15.294 arnoldi_extremal 6 6.2 0.000 0.000 12.712 12.718 arnoldi_normal_ev 6 7.2 0.006 0.006 12.712 12.717 build_subspace 12 8.2 0.035 0.036 12.450 12.450 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.846 11.934 rebuild_ks_matrix 6 7.2 0.000 0.000 11.470 11.471 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.470 11.471 dbcsr_matrix_vector_mult 310 9.0 0.085 0.086 11.312 11.365 build_dftb_coulomb 6 9.2 0.911 0.914 11.142 11.143 dbcsr_matrix_vector_mult_local 310 10.0 10.746 10.797 10.751 10.802 make_images_data 190 9.2 0.007 0.008 10.686 10.754 ls_scf_init_scf 1 4.0 0.000 0.000 10.631 10.632 hybrid_alltoall_any 201 10.0 6.966 6.968 10.233 10.283 tb_ewald_overlap 6 10.2 9.962 10.040 9.962 10.040 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.535 8.541 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 8.041 8.041 dbcsr_finalize 277 7.6 0.094 0.095 8.025 8.029 calculate_norms 380 9.2 7.826 7.876 7.826 7.876 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.745 7.749 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.342 7.373 dbcsr_merge_all 247 8.6 1.531 1.549 7.367 7.367 build_neighbor_lists_sab_tbe 1 5.0 7.129 7.161 7.129 7.161 dbcsr_data_new 3509 9.3 4.838 6.051 4.838 6.051 setup_rec_index_2d 190 8.2 5.590 5.648 5.590 5.648 dbcsr_copy 443 8.0 0.985 1.013 5.289 5.296 dbcsr_special_finalize 285 9.2 0.006 0.006 5.149 5.151 dbcsr_sort_indices 643 10.1 4.962 4.967 4.962 4.967 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.700 4.819 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.700 4.818 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.669 4.786 dbcsr_mm_accdrv_init 95 11.2 0.158 0.258 3.668 4.786 dbcsr_mm_accdrv_process 8119 10.0 0.498 0.564 4.648 4.670 dbcsr_add_d 130 6.0 0.001 0.001 4.585 4.598 dbcsr_add_anytype 130 7.0 1.947 1.953 4.584 4.598 dbcsr_dot 66 6.3 4.152 4.155 4.396 4.490 dbcsr_copy_into_existing 5 8.0 4.290 4.325 4.291 4.325 dbcsr_mm_accdrv_process_sort 8119 11.0 4.086 4.107 4.086 4.107 tree_to_linear_d 11 10.5 3.747 3.757 3.747 3.757 mp_waitall_1 2666 10.6 3.605 3.680 3.605 3.680 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=176.147, 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=87.279, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.346, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.988, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.746, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.962, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.826, 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 53.713 53.713 lib_test 1 2.0 0.000 0.000 53.699 53.705 dbcsr_run_tests 3 3.0 0.000 0.001 53.699 53.704 test_multiplies_multiproc 3 4.0 0.001 0.001 41.329 41.440 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.991 32.003 multiply_cannon 9 6.0 0.219 0.414 21.140 21.750 multiply_cannon_loop 9 7.0 0.003 0.003 19.462 19.794 multiply_cannon_multrec 18 8.0 10.314 10.588 18.153 18.474 dbcsr_make_random_matrix 9 4.0 8.532 8.592 12.213 12.323 dbcsr_finalize 27 5.7 0.001 0.001 8.129 8.301 dbcsr_merge_all 18 6.5 3.937 3.939 8.000 8.173 dbcsr_mm_accdrv_process 8199 9.0 1.288 1.337 7.634 7.682 dbcsr_redistribute 9 5.0 3.855 3.870 6.440 6.448 make_m2s 18 6.0 0.001 0.001 5.479 5.487 make_images 18 7.0 0.387 0.398 5.440 5.450 dbcsr_mm_accdrv_process_sort 8199 10.0 5.178 5.228 5.178 5.228 make_images_data 18 8.0 0.001 0.001 3.221 3.222 hybrid_alltoall_any 18 9.0 2.668 2.675 3.176 3.177 mp_alltoall_d11v 27 6.0 2.293 2.301 2.293 2.301 dbcsr_data_copy_aa2 18 7.5 1.904 2.078 1.904 2.078 tree_to_linear_d 9 7.0 2.012 2.014 2.012 2.014 dbcsr_data_release 507 7.7 1.559 1.566 1.559 1.566 dbcsr_data_new 354 7.4 1.249 1.290 1.249 1.290 mp_sum_l 61 4.9 0.655 1.256 0.655 1.256 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.655 1.256 jit_kernel_multiply 6 10.0 1.168 1.219 1.168 1.219 dbcsr_checksum 6 5.0 1.114 1.117 1.127 1.127 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.713, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.897000000000002, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.314, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.532, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.178, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.937, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.855, 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 0.048 0.049 220.404 220.405 qs_mol_dyn_low 1 2.0 0.005 0.005 218.651 218.689 qs_forces 6 3.8 0.001 0.001 134.767 134.767 qs_energies 6 4.8 0.001 0.001 126.977 126.977 scf_env_do_scf 6 5.8 0.001 0.001 119.378 119.379 scf_env_do_scf_inner_loop 113 6.2 0.007 0.011 111.611 111.611 velocity_verlet 5 3.0 0.004 0.004 106.695 106.750 rebuild_ks_matrix 119 8.1 0.001 0.001 91.945 91.945 qs_ks_build_kohn_sham_matrix 119 9.1 0.028 0.028 91.945 91.945 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.783 86.784 fft_wrap_pw1pw2 2059 12.4 0.047 0.048 72.307 72.311 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.248 69.302 qs_vxc_create 119 10.1 0.002 0.002 58.115 58.116 xc_vxc_pw_create 119 11.1 1.652 1.660 58.113 58.113 qmmm_el_coupling 6 3.8 0.000 0.000 44.950 44.955 qmmm_elec_with_gaussian 6 4.8 0.040 0.040 44.944 44.948 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.783 43.391 xc_pw_derive 714 13.1 0.011 0.012 40.337 40.346 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.815 10.911 38.709 38.728 qmmm_elec_gaussian_low_G 6 6.8 37.545 38.148 37.545 38.148 qmmm_forces 6 3.8 0.002 0.002 35.990 35.990 qmmm_forces_with_gaussian 6 4.8 0.051 0.051 35.136 35.558 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.561 33.994 pw_gpu_r3dc1d_3d_ps 964 14.0 9.890 9.961 33.539 33.554 xc_rho_set_and_dset_create 119 12.1 2.602 2.605 29.082 29.124 qmmm_forces_gaussian_low_G 6 6.8 27.903 28.425 27.903 28.425 xc_pw_divergence 119 12.1 0.007 0.007 26.971 26.992 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.368 24.622 calculate_rho_elec 119 8.3 1.214 1.215 24.367 24.621 mp_alltoall_z22v 2059 16.4 18.600 18.642 18.600 18.642 density_rs2pw 119 9.3 0.009 0.010 17.977 18.190 sum_up_and_integrate 119 10.1 0.005 0.005 16.755 16.766 integrate_v_rspace 119 11.1 0.022 0.022 16.549 16.559 x_to_yz 1095 15.8 2.363 2.380 12.458 12.488 dbcsr_multiply_generic 2616 12.3 0.116 0.117 12.124 12.309 potential_pw2rs 119 12.1 0.036 0.036 10.800 10.801 multiply_cannon 2616 13.3 0.261 0.265 10.298 10.569 yz_to_x 964 15.0 1.814 1.817 10.318 10.350 multiply_cannon_loop 2616 14.3 0.281 0.282 9.735 10.002 qs_ks_ddapc 119 10.1 0.003 0.003 9.668 9.678 pw_gpu_sf 1095 15.8 8.683 8.716 8.683 8.716 pw_gpu_fg 964 15.0 8.228 8.294 8.228 8.294 init_scf_loop 6 6.8 0.000 0.000 7.764 7.764 qs_scf_new_mos 113 7.2 0.001 0.001 7.523 7.523 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.522 7.522 multiply_cannon_multrec 5232 15.3 3.290 3.370 7.198 7.284 ot_scf_mini 113 9.2 0.002 0.002 7.220 7.220 pw_gpu_ffc 1095 15.8 6.733 6.786 6.733 6.786 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.657 5.746 qmmm_forces_with_gaussian_LG 6 7.8 5.657 5.746 5.657 5.746 grid_integrate_task_list 119 12.1 5.727 5.737 5.727 5.737 xc_functional_eval 238 13.1 0.003 0.004 5.692 5.720 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.237 5.243 qmmm_elec_with_gaussian_LG 6 7.8 5.237 5.243 5.237 5.243 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.196 5.196 grid_collocate_task_list 119 9.3 5.143 5.164 5.143 5.164 pw_gpu_cff 964 15.0 5.030 5.074 5.030 5.074 init_scf_run 6 5.8 0.000 0.000 5.016 5.016 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.015 5.015 ot_mini 113 10.2 0.001 0.001 4.973 4.973 pw_poisson_solve 125 9.9 0.004 0.004 4.883 4.894 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=220.404, 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=115.651, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.545, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.903, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.6, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.815, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.89, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container ead7ac177aad ---> 859a4880be17 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 13804c63262d ---> Removed intermediate container 13804c63262d ---> 3f8eee670a95 Step 47/47 : ENTRYPOINT [] ---> Running in 9f2be3e57cc0 ---> Removed intermediate container 9f2be3e57cc0 ---> fae017ae29bd [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built fae017ae29bd Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-10-12 01:16:06+00:00