StartDate: 2026-10-03 00:06:53+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: cdd058bab433ee4035dd47e5cd2e2d6a27519e6f CommitTime: 2026-10-02 20:41:34 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Add dense AO spectral localizers and quadratic pseudospectra (#6150) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=cdd058bab433ee4035dd47e5cd2e2d6a27519e6f 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 500.9MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 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 ---> 0da576d31d02 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 ---> 60d9d415df8e Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> a83309fd3b85 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0c16b5f0a639 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> a342d3bfadb6 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> fa972ed1ca5b Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 6474c7d06a26 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 2e5bec314392 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 11708e250517 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 54be71149186 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 000d269484b8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> dba3da59c3ff Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 1ecd7ae07fa1 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> ea734e67dd6c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 9941ca50805f Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 830da3525e7e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> fc323d29e631 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> bb0f53655a9e Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 7347724e6837 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> e61314206f31 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> dd64dd0b3e80 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> e7b7967065ff Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 84d925871177 Step 34/47 : COPY ./src ./src ---> 1e746405971d Step 35/47 : COPY ./data ./data ---> 04f7da9816f5 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> e260e9433653 Step 37/47 : COPY ./cmake ./cmake ---> 3869a0f62a26 Step 38/47 : COPY ./CMakeLists.txt . ---> a212b86d7f3e Step 39/47 : COPY ./CMakePresets.json . ---> 1ddab9a3b054 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> f179e583d2f5 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 9115e1a4b8f8 ==================== 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 - 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 - 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 - Skala/FTorch - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.5s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9115e1a4b8f8 ---> dc340c343497 Step 42/47 : COPY ./benchmarks ./benchmarks ---> c87238b11499 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> eaaa816c6535 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> e952c0e98872 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in ae1960a0a425 ============== 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 ========== 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 0.032 105.713 105.713 qs_mol_dyn_low 1 2.0 0.005 0.005 105.285 105.288 qs_forces 11 3.9 0.002 0.002 105.233 105.233 qs_energies 11 4.9 0.001 0.002 93.971 93.971 scf_env_do_scf 11 5.9 0.001 0.001 78.656 78.656 velocity_verlet 10 3.0 0.002 0.002 65.615 65.634 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 64.537 64.537 rebuild_ks_matrix 119 8.3 0.001 0.001 27.692 27.695 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.026 27.692 27.694 dbcsr_multiply_generic 2286 12.5 0.150 0.151 25.952 26.014 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.713 25.716 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.376 22.400 calculate_rho_elec 119 8.7 0.899 0.910 22.376 22.400 qs_scf_new_mos 108 7.5 0.001 0.001 21.532 21.548 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.531 21.547 ot_scf_mini 108 9.5 0.003 0.003 19.498 19.499 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 17.101 17.108 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.713 14.733 sum_up_and_integrate 119 10.3 0.004 0.004 14.605 14.688 integrate_v_rspace 119 11.3 0.360 0.363 14.510 14.593 init_scf_loop 11 6.9 0.001 0.001 14.057 14.057 multiply_cannon 2286 13.5 0.349 0.354 13.047 13.078 multiply_cannon_loop 2286 14.5 0.276 0.278 11.940 11.964 density_rs2pw 119 9.7 0.008 0.008 11.156 11.290 ot_mini 108 10.5 0.001 0.001 11.228 11.229 make_m2s 4572 13.5 0.045 0.046 11.141 11.148 make_images 4572 14.5 1.151 1.154 10.960 10.966 prepare_preconditioner 11 7.9 0.000 0.000 10.690 10.693 make_preconditioner 11 8.9 0.000 0.000 10.690 10.693 grid_collocate_task_list 119 9.7 10.290 10.393 10.290 10.393 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.581 9.853 pw_gpu_r3dc1d_3d_ps 606 13.1 2.416 2.431 8.768 8.771 pw_gpu_c1dr3d_3d_ps 595 14.2 2.292 2.313 8.304 8.307 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.007 8.132 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.765 7.765 grid_integrate_task_list 119 12.3 7.573 7.659 7.573 7.659 init_scf_run 11 5.9 0.000 0.000 6.891 6.892 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.891 6.891 qs_ot_get_derivative 108 11.5 0.002 0.002 6.864 6.865 potential_pw2rs 119 12.3 0.037 0.038 6.575 6.577 multiply_cannon_multrec 4572 15.5 2.088 2.156 6.450 6.527 make_images_data 4572 15.5 0.057 0.058 6.512 6.526 hybrid_alltoall_any 4572 16.5 4.832 4.839 6.281 6.295 copy_dbcsr_to_fm 153 11.3 0.144 0.145 5.679 5.684 transfer_dbcsr_to_fm 11 10.9 0.026 0.026 5.270 5.272 dbcsr_to_fm_plan_create 11 12.9 4.363 4.453 4.949 4.952 mp_alltoall_z22v 1201 15.6 4.361 4.427 4.361 4.427 ot_diis_step 108 11.5 0.006 0.006 4.339 4.339 build_core_ppl_forces 11 5.9 4.044 4.151 4.044 4.151 wfi_extrapolate 11 7.9 0.001 0.001 4.032 4.032 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.977 3.996 dbcsr_mm_accdrv_process 9594 16.2 0.665 0.985 3.958 3.959 mp_waitall_1 64495 16.9 3.729 3.764 3.729 3.764 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.759 3.761 apply_single 119 13.6 0.001 0.001 3.759 3.760 qs_ot_get_p 119 10.4 0.001 0.001 3.663 3.666 calculate_dm_sparse 119 9.5 0.001 0.001 3.473 3.491 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.361 3.434 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.120 3.121 multiply_cannon_sync_h2d 4572 15.5 3.058 3.088 3.058 3.088 jit_kernel_multiply 13 15.8 2.678 2.996 2.678 2.996 transfer_rs2pw 487 10.6 0.008 0.008 2.702 2.840 yz_to_x 606 14.1 0.463 0.465 2.676 2.710 pw_poisson_solve 119 10.3 0.003 0.003 2.704 2.704 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.695 2.698 x_to_yz 595 15.2 0.496 0.498 2.643 2.671 qs_create_task_list 11 7.9 0.000 0.000 2.508 2.594 generate_qs_task_list 11 8.9 1.171 1.178 2.507 2.594 cp_fm_cholesky_invert 11 10.9 2.402 2.402 2.402 2.402 transfer_rs2pw_140 130 11.5 1.609 1.631 2.246 2.398 calculate_first_density_matrix 1 7.0 0.000 0.000 2.394 2.395 qs_ot_p2m_diag 50 11.0 0.090 0.092 2.377 2.378 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.367 2.368 pw_gpu_fg 606 14.1 2.260 2.276 2.260 2.276 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.244 2.246 dbcsr_complete_redistribute 318 12.2 0.781 0.785 1.888 2.163 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.713, 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=74.294, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.29, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.573, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.832, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.363, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.361, 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 0.029 0.030 96.110 96.110 qs_mol_dyn_low 1 2.0 0.004 0.004 95.672 95.674 qs_forces 11 3.9 0.002 0.002 95.624 95.624 qs_energies 11 4.9 0.001 0.001 84.698 84.698 scf_env_do_scf 11 5.9 0.001 0.001 69.114 69.114 velocity_verlet 10 3.0 0.001 0.002 61.392 61.409 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 55.108 55.108 rebuild_ks_matrix 107 8.3 0.001 0.001 25.110 25.113 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 25.109 25.112 dbcsr_multiply_generic 1966 12.4 0.126 0.127 23.799 23.842 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.951 22.954 qs_scf_new_mos 96 7.5 0.001 0.001 19.225 19.230 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.224 19.229 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.720 17.741 calculate_rho_elec 107 8.7 0.770 0.775 17.719 17.740 ot_scf_mini 96 9.5 0.003 0.003 17.506 17.508 fft_wrap_pw1pw2 1081 11.6 0.019 0.020 15.315 15.350 init_scf_loop 11 6.9 0.001 0.001 13.946 13.946 sum_up_and_integrate 107 10.3 0.004 0.004 13.471 13.512 integrate_v_rspace 107 11.3 0.316 0.317 13.387 13.428 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.183 13.225 multiply_cannon 1966 13.4 0.289 0.292 11.906 12.157 multiply_cannon_loop 1966 14.4 0.227 0.229 10.759 10.763 make_m2s 3932 13.4 0.038 0.039 10.394 10.649 prepare_preconditioner 11 7.9 0.000 0.000 10.580 10.596 make_preconditioner 11 8.9 0.000 0.000 10.580 10.596 make_images 3932 14.4 1.078 1.167 10.241 10.495 ot_mini 96 10.5 0.001 0.001 10.139 10.142 density_rs2pw 107 9.7 0.007 0.007 9.946 10.082 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.431 9.692 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.454 8.454 pw_gpu_r3dc1d_3d_ps 546 13.1 2.188 2.252 7.922 7.925 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.652 7.771 pw_gpu_c1dr3d_3d_ps 535 14.2 2.024 2.048 7.368 7.405 grid_integrate_task_list 107 12.3 7.214 7.253 7.214 7.253 grid_collocate_task_list 107 9.7 6.974 7.075 6.974 7.075 init_scf_run 11 5.9 0.000 0.000 6.499 6.499 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.499 6.499 make_images_data 3932 15.4 0.048 0.048 6.137 6.140 qs_ot_get_derivative 96 11.5 0.001 0.002 6.031 6.035 hybrid_alltoall_any 3932 16.4 4.433 4.634 5.941 5.946 multiply_cannon_multrec 3932 15.4 1.791 1.824 5.868 5.929 potential_pw2rs 107 12.3 0.032 0.033 5.857 5.858 copy_dbcsr_to_fm 147 11.2 0.150 0.165 5.717 5.736 transfer_dbcsr_to_fm 11 10.9 0.044 0.045 5.344 5.358 dbcsr_to_fm_plan_create 11 12.9 4.468 4.556 4.984 4.998 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.214 4.361 ot_diis_step 96 11.5 0.005 0.005 4.087 4.087 build_core_ppl_forces 11 5.9 3.879 3.960 3.879 3.960 mp_alltoall_z22v 1081 15.6 3.844 3.944 3.844 3.944 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.829 3.873 dbcsr_mm_accdrv_process 8450 16.1 0.732 0.881 3.727 3.760 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.726 3.727 apply_single 107 13.6 0.001 0.001 3.725 3.727 wfi_extrapolate 11 7.9 0.001 0.001 3.689 3.689 mp_waitall_1 55487 16.8 3.489 3.653 3.489 3.653 qs_create_task_list 11 7.9 0.000 0.000 3.336 3.439 generate_qs_task_list 11 8.9 1.401 1.403 3.336 3.439 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.148 3.149 calculate_dm_sparse 107 9.5 0.001 0.001 3.123 3.124 qs_ot_get_p 107 10.4 0.001 0.001 3.088 3.089 multiply_cannon_sync_h2d 3932 15.4 2.787 2.805 2.787 2.805 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.614 2.619 transfer_rs2pw 439 10.6 0.007 0.007 2.445 2.613 jit_kernel_multiply 12 15.7 2.469 2.580 2.469 2.580 yz_to_x 546 14.1 0.404 0.412 2.391 2.460 calculate_first_density_matrix 1 7.0 0.000 0.000 2.374 2.375 pw_poisson_solve 107 10.3 0.003 0.003 2.358 2.359 x_to_yz 535 15.2 0.432 0.435 2.289 2.310 transfer_rs2pw_140 118 11.5 1.438 1.459 2.038 2.221 cp_fm_cholesky_invert 11 10.9 2.209 2.209 2.209 2.209 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.176 2.177 dbcsr_complete_redistribute 306 12.1 0.720 0.774 1.894 2.155 pw_gpu_fg 546 14.1 2.060 2.061 2.060 2.061 qs_ot_p2m_diag 44 11.0 0.073 0.073 2.024 2.025 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.005 2.007 build_core_ppl 11 7.9 1.961 1.994 1.961 1.994 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.694 1.957 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.11, 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=69.142, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.214, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.974, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.468, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.433, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.879, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.046 235.584 235.584 qs_mol_dyn_low 1 2.0 0.004 0.004 234.891 234.894 qs_forces 11 3.9 0.002 0.002 234.842 234.842 qs_energies 11 4.9 0.001 0.001 204.739 204.740 velocity_verlet 10 3.0 0.001 0.002 185.362 185.380 scf_env_do_scf 11 5.9 0.001 0.001 184.504 184.505 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 159.829 159.829 rebuild_ks_matrix 117 8.5 0.001 0.001 118.603 118.607 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 118.602 118.606 qs_ks_update_qs_env 120 7.8 0.001 0.001 105.390 105.393 fft_wrap_pw1pw2 2000 12.9 0.043 0.044 69.329 69.349 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 65.696 65.710 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.528 61.538 calculate_rho_elec 117 8.9 1.191 1.198 61.528 61.537 qs_vxc_create 117 10.5 0.002 0.002 59.851 59.875 xc_vxc_pw_create 117 11.5 1.426 1.435 59.849 59.873 sum_up_and_integrate 117 10.5 0.005 0.005 44.598 44.672 integrate_v_rspace 117 11.5 0.212 0.212 44.423 44.497 grid_collocate_task_list 117 9.9 42.037 42.196 42.037 42.196 xc_pw_derive 702 13.5 0.008 0.008 38.483 38.531 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.557 10.563 37.101 37.138 grid_integrate_task_list 117 12.5 33.268 33.338 33.268 33.338 xc_rho_set_and_dset_create 117 12.5 0.919 0.919 32.444 32.480 pw_gpu_r3dc1d_3d_ps 947 14.5 9.503 9.504 32.174 32.192 xc_pw_divergence 117 12.5 0.005 0.005 25.578 25.586 init_scf_loop 14 6.8 0.001 0.001 24.627 24.627 density_rs2pw 117 9.9 0.008 0.008 18.269 18.448 mp_alltoall_z22v 2000 16.9 18.300 18.376 18.300 18.376 dbcsr_multiply_generic 2035 12.5 0.134 0.137 17.543 17.617 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.000 16.118 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 13.968 13.969 qs_scf_new_mos 106 7.8 0.001 0.001 13.057 13.064 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.056 13.063 x_to_yz 1053 16.2 2.412 2.422 12.124 12.143 ot_scf_mini 106 9.8 0.003 0.003 11.693 11.695 xc_functional_eval 117 13.5 0.002 0.002 11.539 11.547 pbe_lda_eval 117 14.5 11.538 11.545 11.538 11.545 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.977 10.977 potential_pw2rs 117 12.5 0.056 0.057 10.942 10.947 yz_to_x 947 15.5 1.771 1.773 10.359 10.404 prepare_preconditioner 14 7.8 0.000 0.000 9.908 9.911 make_preconditioner 14 8.8 0.000 0.000 9.908 9.911 multiply_cannon 2035 13.5 0.284 0.289 8.864 8.864 init_scf_run 11 5.9 0.000 0.000 8.789 8.789 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.788 8.788 pw_gpu_sf 1053 16.2 8.352 8.364 8.352 8.364 build_core_ppl_forces 11 5.9 8.097 8.237 8.097 8.237 multiply_cannon_loop 2035 14.5 0.236 0.242 7.904 7.917 pw_gpu_fg 947 15.5 7.655 7.740 7.655 7.740 make_m2s 4070 13.5 0.041 0.041 7.199 7.216 ot_mini 106 10.8 0.001 0.001 7.064 7.067 make_images 4070 14.5 0.938 0.939 7.027 7.042 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.966 7.008 wfi_extrapolate 11 7.9 0.001 0.001 6.883 6.883 pw_gpu_ffc 1053 16.2 6.051 6.076 6.051 6.076 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.292 5.434 build_overlap_matrix_low 22 6.9 5.087 5.098 5.160 5.172 build_kinetic_matrix_low 22 6.9 4.906 4.929 4.988 5.011 pw_poisson_solve 117 10.5 0.003 0.003 4.618 4.629 pw_gpu_cff 947 15.5 4.597 4.620 4.597 4.620 transfer_rs2pw 479 10.8 0.009 0.009 4.302 4.515 qs_ot_get_derivative 106 11.8 0.001 0.002 4.364 4.367 multiply_cannon_multrec 4070 15.5 1.728 1.745 4.116 4.126 make_full_single_inverse 14 9.8 0.002 0.002 4.024 4.026 pw_derive 1053 13.8 3.960 3.990 3.960 3.990 make_images_data 4070 15.5 0.052 0.053 3.803 3.823 transfer_rs2pw_200 128 11.7 2.585 2.646 3.588 3.817 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.656 3.662 hybrid_alltoall_any 4070 16.5 2.652 2.663 3.584 3.604 copy_dbcsr_to_fm 143 10.8 0.084 0.086 3.371 3.378 mp_waitall_1 57459 16.9 3.303 3.369 3.303 3.369 build_core_ppl 11 7.9 3.131 3.178 3.131 3.178 transfer_pw2rs 479 13.4 0.006 0.006 3.064 3.067 transfer_dbcsr_to_fm 14 10.8 0.003 0.005 3.022 3.024 dbcsr_to_fm_plan_create 14 12.8 2.513 2.606 2.847 2.848 ot_diis_step 106 11.8 0.005 0.005 2.678 2.678 fft_wrap_pw1pw2_70 234 13.2 0.001 0.001 2.636 2.659 pw_copy 1755 13.0 2.624 2.627 2.624 2.627 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.486 2.487 transfer_pw2rs_200 128 14.1 1.588 1.592 2.462 2.469 dbcsr_sym_matrix_vector_mult 1269 12.5 0.034 0.035 2.453 2.455 qs_create_task_list 11 7.9 0.000 0.000 2.347 2.387 generate_qs_task_list 11 8.9 1.305 1.316 2.347 2.387 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.287 2.293 apply_single 120 13.8 0.001 0.001 2.286 2.293 gev_build_subspace 23 11.5 0.010 0.010 2.289 2.289 dbcsr_mm_accdrv_process 9388 16.2 0.757 0.786 2.120 2.141 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.107 2.128 2.113 2.134 pw_poisson_set 118 11.5 0.004 0.004 2.089 2.100 calculate_dm_sparse 117 9.7 0.001 0.001 2.049 2.053 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.949 1.952 multiply_cannon_sync_h2d 4070 15.5 1.799 1.861 1.799 1.861 pw_integral_ab_c1d_c1d_gs 117 11.5 1.768 1.779 1.792 1.795 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.774 1.776 qs_ot_get_p 120 10.5 0.001 0.001 1.677 1.681 pw_axpy 1170 12.0 1.542 1.548 1.542 1.548 dbcsr_complete_redistribute 309 11.8 0.539 0.572 1.328 1.470 dbcsr_special_finalize 6105 15.5 0.033 0.034 1.426 1.439 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.375 1.375 mp_sendrecv_dv 479 12.8 1.223 1.374 1.223 1.374 dbcsr_merge_single_wm 4070 16.5 0.125 0.126 1.318 1.329 calculate_rho_core 11 7.9 0.159 0.159 1.258 1.303 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.208 1.280 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.133 1.277 cp_fm_cholesky_invert 14 10.8 1.257 1.257 1.257 1.257 dbcsr_dot 1125 12.2 1.129 1.140 1.206 1.216 calculate_first_density_matrix 1 7.0 0.000 0.000 1.099 1.099 dbcsr_sort_data 4070 17.5 0.920 0.930 0.920 0.930 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.916 0.919 jit_kernel_multiply 10 15.0 0.878 0.895 0.878 0.895 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.797 0.798 qs_ot_p2m_diag 19 11.0 0.033 0.034 0.792 0.793 dbcsr_copy 7812 13.3 0.195 0.198 0.768 0.781 build_core_ppnl_forces 11 5.9 0.743 0.760 0.743 0.760 grid_create_task_list 11 9.9 0.739 0.759 0.739 0.759 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.754 0.756 calculate_ptrace_kp 234 9.5 0.001 0.001 0.754 0.755 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.592 0.732 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.693 0.696 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.675 0.676 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.647 0.647 cp_fm_diag_elpa_base 19 14.0 0.637 0.640 0.647 0.647 cp_fm_cholesky_decompose 28 10.5 0.621 0.623 0.621 0.623 make_images_pack 4070 15.5 0.605 0.609 0.618 0.622 dbcsr_finalize 4471 13.9 0.056 0.057 0.611 0.619 qs_init_subsys 1 2.0 0.001 0.001 0.604 0.604 qs_env_setup 1 3.0 0.000 0.000 0.596 0.597 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.596 0.597 pw_env_rebuild 1 5.0 0.000 0.000 0.596 0.597 pw_grid_setup 4 6.0 0.000 0.000 0.571 0.573 cp_fm_uplo_to_full 47 13.4 0.422 0.570 0.422 0.570 transfer_rs2pw_70 117 11.9 0.381 0.382 0.554 0.569 pw_grid_setup_internal 4 7.0 0.007 0.007 0.561 0.562 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.531 0.532 dbcsr_copy_into_existing 22 7.9 0.519 0.530 0.520 0.530 dbcsr_merge_all 4084 15.1 0.176 0.177 0.523 0.530 pw_zero 585 13.0 0.526 0.527 0.526 0.527 make_basis_sm 14 9.3 0.001 0.001 0.514 0.514 acc_transpose_blocks 4070 15.5 0.020 0.021 0.496 0.501 dbcsr_mm_accdrv_process_sort 9388 17.2 0.486 0.493 0.486 0.493 mp_alltoall_d11v 1442 13.8 0.462 0.485 0.462 0.485 mp_sum_d 3821 11.6 0.388 0.474 0.388 0.474 transfer_pw2rs_70 117 14.5 0.307 0.307 0.466 0.470 pw_grid_sort 4 8.0 0.332 0.332 0.449 0.451 dbcsr_sort_indices 10772 16.5 0.413 0.416 0.413 0.416 parallel_gemm_fm_cosma 96 8.9 0.394 0.396 0.394 0.396 mp_sum_l 6134 13.5 0.351 0.394 0.351 0.394 ot_scf_init 14 7.8 0.002 0.002 0.385 0.387 compute_matrix_w 11 5.9 0.000 0.000 0.382 0.385 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.382 0.385 reorthogonalize_vectors 10 9.0 0.000 0.000 0.364 0.364 mp_alltoall_i 14 13.8 0.232 0.335 0.232 0.335 mp_alltoall_i22 476 13.8 0.192 0.326 0.192 0.326 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.204 0.206 0.319 0.322 calculate_ecore_overlap 22 5.9 0.001 0.001 0.165 0.319 integrate_v_core_rspace 11 7.9 0.066 0.066 0.315 0.319 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.316 0.318 dbcsr_add_d 1795 13.1 0.003 0.003 0.305 0.308 dbcsr_add_anytype 1795 14.1 0.164 0.167 0.302 0.305 pw_scale 468 12.0 0.298 0.301 0.298 0.301 distribute_tasks 11 9.9 0.288 0.291 0.288 0.291 setup_rec_index_2d 4070 14.5 0.273 0.279 0.273 0.279 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.268 0.274 dbcsr_mm_multrec_finalize 2035 17.5 0.019 0.020 0.263 0.269 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.261 0.266 dbcsr_mm_sched_finalize 2035 18.5 0.239 0.244 0.244 0.249 pw_multiply_with 117 11.5 0.247 0.248 0.247 0.248 dbcsr_make_untransposed_blocks 2481 13.4 0.227 0.229 0.238 0.240 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=235.584, 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=119.884, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.037, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.268, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.3, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=11.538, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.557, 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 0.239 0.242 800.844 800.844 qs_mol_dyn_low 1 2.0 0.004 0.004 798.543 798.546 qs_forces 11 3.9 0.002 0.002 798.496 798.496 qs_energies 11 4.9 0.001 0.001 716.664 716.664 scf_env_do_scf 11 5.9 0.001 0.002 679.109 679.110 velocity_verlet 10 3.0 0.001 0.002 637.179 637.196 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 611.446 611.446 rebuild_ks_matrix 117 8.5 0.001 0.001 521.433 521.439 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 521.433 521.438 qs_ks_update_qs_env 119 7.8 0.001 0.001 453.575 453.579 fft_wrap_pw1pw2 3053 12.6 0.067 0.067 426.836 427.231 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 409.067 409.464 qs_vxc_create 117 10.5 0.003 0.003 284.489 284.513 xc_vxc_pw_create 117 11.5 4.672 4.692 284.486 284.511 qs_rho_update_rho_low 117 7.9 0.001 0.001 223.389 223.392 calculate_rho_elec 234 8.9 6.589 6.594 223.387 223.390 pw_gpu_r3dc1d_3d_ps 1532 14.1 118.930 119.239 213.380 213.795 pw_gpu_c1dr3d_3d_ps 1521 15.1 117.331 117.495 213.371 213.391 sum_up_and_integrate 117 10.5 0.006 0.006 184.131 184.788 integrate_v_rspace 234 11.5 0.423 0.425 183.261 183.918 xc_pw_derive 702 13.5 0.011 0.011 183.840 183.918 density_rs2pw 234 9.9 0.019 0.020 162.295 162.724 xc_rho_set_and_dset_create 117 12.5 5.877 5.896 156.285 156.405 xc_pw_divergence 117 12.5 0.006 0.006 122.278 122.383 potential_pw2rs 234 12.5 0.287 0.290 95.504 95.972 grid_integrate_task_list 234 12.5 87.333 88.458 87.333 88.458 mp_alltoall_z22v 3053 16.6 71.416 71.620 71.416 71.620 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 68.605 68.605 init_scf_loop 13 6.8 0.001 0.001 67.614 67.614 xc_functional_eval 234 13.5 0.003 0.004 55.595 55.711 libxc_spin_unpolarized_eval 234 14.5 55.180 55.293 55.592 55.708 grid_collocate_task_list 234 9.9 54.327 54.750 54.327 54.750 yz_to_x 1532 15.1 7.870 7.897 44.328 44.403 x_to_yz 1521 16.1 9.035 9.041 43.992 44.305 transfer_rs2pw 947 10.9 0.019 0.019 34.918 35.344 pw_gpu_fg 1532 15.1 32.196 32.216 32.196 32.216 pw_gpu_sf 1521 16.1 31.354 31.483 31.354 31.483 transfer_rs2pw_400 245 11.8 24.970 25.031 30.424 30.841 transfer_pw2rs 947 13.5 0.015 0.015 28.487 28.489 transfer_pw2rs_400 245 14.3 20.211 20.227 25.260 25.261 init_scf_run 11 5.9 0.000 0.000 24.125 24.126 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.125 24.125 wfi_extrapolate 11 7.9 0.002 0.002 20.710 20.710 pw_gpu_ffc 1521 16.1 20.671 20.671 20.671 20.671 dbcsr_multiply_generic 2100 12.6 0.138 0.143 18.334 19.003 pw_gpu_cff 1532 15.1 17.782 17.832 17.782 17.832 pw_poisson_solve 117 10.5 0.003 0.003 17.112 17.140 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.988 14.045 qs_scf_new_mos 106 7.8 0.001 0.001 13.314 13.324 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.313 13.323 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.069 13.217 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.955 12.956 pw_derive 1053 13.8 12.346 12.369 12.346 12.369 ot_scf_mini 106 9.8 0.003 0.003 11.909 11.913 prepare_preconditioner 13 7.8 0.000 0.000 9.559 9.566 make_preconditioner 13 8.8 0.000 0.000 9.559 9.566 pw_copy 2223 13.1 9.031 9.058 9.031 9.058 multiply_cannon 2100 13.6 0.294 0.301 9.017 9.047 mp_waitall_1 59747 17.0 8.436 8.484 8.436 8.484 pw_integral_ab_c1d_c1d_gs 117 11.5 7.961 7.961 8.209 8.225 multiply_cannon_loop 2100 14.6 0.243 0.245 8.042 8.065 make_m2s 4200 13.6 0.041 0.041 7.202 7.207 ot_mini 106 10.8 0.001 0.001 7.174 7.179 make_images 4200 14.6 0.957 0.960 7.031 7.037 mp_sendrecv_dv 947 12.9 6.646 6.986 6.646 6.986 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.839 6.865 pw_poisson_set 118 11.5 0.005 0.005 6.565 6.593 pw_axpy 1638 11.7 6.148 6.176 6.148 6.176 build_core_ppl_forces 11 5.9 6.048 6.174 6.048 6.174 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.771 5.783 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.151 5.287 calculate_rho_core 11 7.9 0.432 0.433 4.870 4.882 build_overlap_matrix_low 22 6.9 4.441 4.444 4.509 4.512 qs_ot_get_derivative 106 11.8 0.001 0.001 4.472 4.475 build_kinetic_matrix_low 22 6.9 4.313 4.318 4.389 4.393 multiply_cannon_multrec 4200 15.6 1.760 1.774 4.153 4.182 make_full_single_inverse 13 9.8 0.002 0.002 3.876 3.877 transfer_rs2pw_140 234 11.9 2.833 2.858 3.787 3.816 make_images_data 4200 15.6 0.050 0.050 3.781 3.784 hybrid_alltoall_any 4200 16.6 2.622 2.624 3.566 3.570 copy_dbcsr_to_fm 138 10.8 0.079 0.081 3.333 3.340 transfer_dbcsr_to_fm 13 10.8 0.001 0.002 2.982 2.984 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.827 2.847 dbcsr_to_fm_plan_create 13 12.8 2.538 2.593 2.794 2.805 ot_diis_step 106 11.8 0.005 0.005 2.682 2.682 transfer_pw2rs_140 234 14.5 1.674 1.677 2.603 2.606 build_core_ppl 11 7.9 2.448 2.471 2.448 2.471 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.447 2.448 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.411 2.412 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.267 2.275 apply_single 119 13.8 0.001 0.001 2.266 2.274 gev_build_subspace 22 11.5 0.009 0.009 2.258 2.259 pw_zero 702 12.6 2.170 2.184 2.170 2.184 dbcsr_mm_accdrv_process 9484 16.3 0.670 0.747 2.127 2.137 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.084 2.091 2.089 2.096 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.080 2.080 calculate_dm_sparse 117 9.7 0.001 0.001 2.062 2.068 qs_init_subsys 1 2.0 0.001 0.001 1.975 1.975 qs_env_setup 1 3.0 0.000 0.000 1.967 1.969 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.967 1.968 pw_env_rebuild 1 5.0 0.000 0.000 1.967 1.968 multiply_cannon_sync_h2d 4200 15.6 1.864 1.962 1.864 1.962 pw_grid_setup 4 6.0 0.000 0.000 1.904 1.905 pw_grid_setup_internal 4 7.0 0.020 0.020 1.872 1.874 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.805 1.806 qs_create_task_list 11 7.9 0.000 0.000 1.743 1.781 generate_qs_task_list 11 8.9 0.868 0.871 1.743 1.781 qs_ot_get_p 119 10.6 0.001 0.001 1.727 1.733 mp_sum_l 6329 13.5 0.975 1.602 0.975 1.602 pw_grid_sort 4 8.0 1.130 1.161 1.520 1.549 dbcsr_special_finalize 6300 15.6 0.033 0.034 1.426 1.431 dbcsr_complete_redistribute 299 11.7 0.518 0.518 1.269 1.403 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.395 1.396 dbcsr_merge_single_wm 4200 16.6 0.122 0.124 1.316 1.320 integrate_v_core_rspace 11 7.9 0.152 0.153 1.319 1.320 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.226 1.280 cp_fm_cholesky_invert 13 10.8 1.223 1.223 1.223 1.223 dbcsr_dot 1134 12.2 1.128 1.131 1.204 1.215 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.070 1.206 pw_scale 585 11.9 1.192 1.195 1.192 1.195 calculate_first_density_matrix 1 7.0 0.000 0.000 1.077 1.077 jit_kernel_multiply 12 15.0 0.955 1.023 0.955 1.023 mp_sum_d 3883 11.6 0.898 0.969 0.898 0.969 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.888 0.922 dbcsr_sort_data 4200 17.6 0.918 0.921 0.918 0.921 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.892 0.893 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.806 0.807 qs_ot_p2m_diag 19 11.0 0.033 0.033 0.802 0.802 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=800.844, 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=350.65400000000005, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=118.93, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=117.331, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.333, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.416, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=55.18, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.025 84.432 84.432 qs_energies 1 2.0 0.001 0.001 83.159 83.159 scf_env_do_scf 1 3.0 0.000 0.000 82.173 82.173 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 82.173 82.173 qs_scf_new_mos_kp 10 5.0 0.000 0.000 79.663 79.734 do_general_diag_kp 10 6.0 31.887 31.976 79.663 79.734 cp_cfm_geeig_local 14984 7.0 29.927 30.249 29.927 30.249 kpoint_density_transform 10 7.0 0.015 0.015 16.216 16.218 kpoint_density_transform_regul 10 8.0 0.149 0.156 16.189 16.189 kp_density_fft 10 9.0 1.751 1.765 12.709 12.709 k_grid_to_cell_fft 910 10.0 2.479 2.482 9.118 9.213 fft3d_s 28881 11.0 6.615 6.704 6.639 6.731 mp_alltoall_z11v 910 10.0 1.840 1.949 1.840 1.949 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.840 1.911 rebuild_ks_matrix 10 6.0 0.000 0.000 1.700 1.771 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.700 1.771 copy_fm_to_dbcsr 8860 9.0 0.048 0.049 1.739 1.748 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=84.432, 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=11.683999999999997, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=31.887, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=29.927, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.615, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.479, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.84, 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 0.019 0.021 101.830 101.830 qs_energies 1 2.0 0.000 0.000 101.519 101.521 mp2_main 1 3.0 0.000 0.000 94.831 94.833 mp2_gpw_main 1 4.0 0.000 0.000 93.154 93.156 rpa_ri_compute_en 1 5.0 0.000 0.000 86.053 86.056 rpa_num_int 1 6.0 0.000 0.001 86.045 86.047 dbt_total 2336 9.6 0.021 0.021 69.007 69.007 compute_mat_P_omega 1 7.0 0.002 0.002 68.414 68.418 compute_mat_P_omega_contract 10 8.0 5.141 5.159 68.111 68.123 dbt_contract 787 11.0 0.047 0.048 45.733 45.735 dbt_tas_total 1149 12.2 0.133 0.133 35.935 35.935 dbt_tas_multiply 807 12.1 0.003 0.003 35.253 35.255 dbt_tas_dbm 807 14.1 0.006 0.006 27.368 27.368 dbm_multiply 807 16.1 26.070 26.336 26.070 26.336 compute_mat_P_omega_calc_M_occ 250 9.0 5.145 5.165 23.877 23.878 dbt_copy 1107 10.7 0.065 0.066 23.597 23.740 dbt_tas_mm_1N 524 15.1 0.002 0.002 17.715 18.047 dbt_reshape 594 11.8 6.394 6.546 15.778 15.860 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.981 14.981 compute_QP_energies 1 7.0 0.000 0.000 12.104 12.104 compute_self_energy_cubic_gw 1 8.0 0.111 0.111 12.104 12.104 dbt_tas_reserve_blocks_index 3266 14.3 0.643 0.649 10.337 10.434 dbm_reserve_blocks 3634 15.3 9.973 10.079 9.973 10.079 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.748 8.749 dbt_crop 1042 12.0 6.419 6.466 8.592 8.689 dbt_reserve_blocks_index 2347 13.0 0.313 0.313 8.577 8.644 dbt_reserve_blocks_index_array 2289 12.1 0.010 0.011 8.387 8.472 mp_waitall_2 2656 15.9 7.732 7.877 7.732 7.877 dbt_tas_mm_2 251 15.0 0.003 0.003 7.481 7.481 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.090 7.090 dbt_communicate_buffer 594 12.8 0.012 0.012 6.889 6.899 scf_env_do_scf 1 3.0 0.000 0.000 6.151 6.151 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.151 6.151 contract_cubic_gw 21 9.0 0.000 0.000 5.942 5.942 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.480 5.481 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.340 5.344 dbt_tas_copy 511 11.5 2.464 2.490 4.367 4.421 dbcsr_multiply_generic 30 8.1 0.002 0.003 4.363 4.403 multiply_cannon 30 9.1 0.008 0.012 4.171 4.208 multiply_cannon_loop 30 10.1 0.004 0.005 4.117 4.154 multiply_cannon_multrec 60 11.1 0.226 0.231 3.547 3.575 qs_scf_new_mos 17 5.0 0.000 0.000 3.349 3.384 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.047 3.079 jit_kernel_multiply 17 11.6 3.019 3.051 3.019 3.051 mp_sync 8688 11.6 2.559 2.783 2.559 2.783 get_2c_integrals 1 6.0 0.000 0.000 2.725 2.725 trace_sigma_gw 21 9.0 0.359 0.372 2.601 2.601 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.222 2.280 2.410 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.394 2.395 convert_to_new_pgrid 2421 14.1 0.034 0.035 2.341 2.341 dbm_copy 1614 15.1 2.307 2.307 2.307 2.307 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.273 2.273 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.242 2.243 rebuild_ks_matrix 17 6.0 0.000 0.000 2.235 2.236 build_3c_integrals 5 6.0 1.447 1.487 2.077 2.207 dbt_split_copyback 70 10.6 0.838 0.852 2.116 2.131 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=101.83, 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=45.242, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.07, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.973, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.732, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.419, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.394, 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 0.022 0.024 190.884 190.884 qs_forces 1 2.0 0.000 0.000 190.450 190.450 rebuild_ks_matrix 7 6.6 0.000 0.000 186.549 186.550 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 186.549 186.550 hfx_ks_matrix 7 8.6 0.000 0.000 182.883 182.891 dbt_total 849 11.0 0.009 0.009 136.149 136.149 hfx_ri_update_ks 7 9.6 0.000 0.000 103.361 103.361 hfx_ri_update_ks_Pmat 7 10.6 21.151 21.209 103.357 103.357 qs_energies 1 3.0 0.000 0.000 98.477 98.477 scf_env_do_scf 1 4.0 0.000 0.000 96.627 96.627 qs_ks_update_qs_env 8 6.0 0.000 0.000 94.631 94.631 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 91.926 91.926 hfx_ri_update_forces 1 7.0 1.044 1.052 79.520 79.527 dbt_contract 207 12.4 0.048 0.048 77.353 77.353 dbt_tas_total 369 13.4 0.073 0.075 64.315 64.315 dbt_tas_multiply 216 13.5 0.001 0.001 61.496 61.496 dbt_copy 423 11.8 0.043 0.044 54.294 54.684 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 51.795 51.795 dbt_tas_dbm 216 15.5 0.002 0.002 48.069 48.069 dbm_multiply 216 17.5 45.449 45.580 45.449 45.580 hfx_ri_forces_Pmat_3c 1 8.0 3.078 3.095 45.543 45.550 init_scf_loop 2 5.0 0.000 0.000 44.832 44.832 dbt_reshape 175 13.2 17.997 18.170 41.276 41.669 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 28.728 28.728 precalc_derivatives 1 8.0 1.843 1.861 27.902 27.902 mp_waitall_2 1022 16.5 21.574 21.689 21.574 21.689 dbt_tas_mm_2 91 16.5 0.001 0.001 19.969 19.969 dbt_communicate_buffer 175 14.2 0.004 0.004 17.759 17.821 dbt_tas_reserve_blocks_index 1323 15.4 1.611 1.613 17.564 17.612 dbm_reserve_blocks 1491 16.3 16.567 16.608 16.567 16.608 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.288 16.288 dbt_crop 372 13.7 12.157 12.256 15.779 15.833 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.308 15.462 build_3c_derivatives 3 9.0 2.332 2.338 14.885 14.890 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.717 14.717 dbt_reserve_blocks_index 889 14.5 0.592 0.594 14.185 14.330 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.909 14.047 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.812 13.812 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.554 10.757 dbt_tas_copy 248 12.5 4.110 4.152 7.832 7.882 mp_sync 2901 12.8 5.814 6.249 5.814 6.249 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.171 5.171 dbt_tas_replicate 168 15.1 2.172 2.189 4.881 4.902 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.456 4.458 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.641 1.661 4.341 4.361 dbt_tas_reserve_blocks_templat 266 13.6 0.099 0.100 3.790 3.886 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 3.833 3.886 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=190.884, 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=68.14599999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=45.449, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.574, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=21.151, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=17.997, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.567, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.012 101.944 101.944 qs_energies 1 2.0 0.000 0.000 101.758 101.759 mp2_main 1 3.0 0.000 0.000 93.282 93.283 mp2_gpw_main 1 4.0 0.001 0.001 92.735 92.736 mp2_ri_gpw_compute_in 1 5.0 0.551 0.555 49.775 49.807 mp2_ri_gpw_compute_en 1 5.0 0.089 0.090 42.900 42.932 mp2_ri_gpw_compute_in_loop 1 6.0 0.012 0.013 41.449 41.485 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.675 12.679 40.300 40.301 dbcsr_multiply_generic 2666 8.0 0.152 0.153 21.298 21.461 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 20.419 20.584 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.699 0.703 16.171 16.174 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.018 15.899 16.021 local_gemm 1040 8.0 15.473 15.474 15.473 15.474 make_m2s 5332 9.0 0.054 0.054 11.953 12.078 make_images 5332 10.0 2.148 2.181 11.775 11.897 multiply_cannon 2666 9.0 0.383 0.391 8.699 8.737 make_images_data 5332 11.0 0.066 0.067 7.996 8.062 fft_wrap_pw1pw2 26668 10.4 0.137 0.138 7.747 7.911 hybrid_alltoall_any 5332 12.0 7.811 7.874 7.835 7.898 integrate_v_rspace 1338 8.0 1.056 1.056 7.887 7.890 get_2c_integrals 1 6.0 0.004 0.004 7.748 7.775 multiply_cannon_loop 2666 10.0 0.190 0.194 7.555 7.582 scf_env_do_scf 1 3.0 0.000 0.000 7.554 7.555 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.554 7.555 compute_2c_integrals 1 7.0 0.007 0.007 7.110 7.110 collocate_function 1328 8.0 4.853 4.912 6.890 7.014 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 6.840 6.939 mp2_eri_2c_integrate_gpw 1 9.0 2.032 2.086 6.819 6.917 qs_scf_new_mos 10 5.0 0.000 0.000 5.876 5.883 mp2_ri_gpw_compute_en_comm 221 7.0 0.989 0.993 5.579 5.598 grid_integrate_task_list 1338 9.0 5.503 5.505 5.503 5.505 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.435 3.444 4.878 4.883 mp2_ri_gpw_compute_en_ener 1040 7.0 4.706 4.707 4.706 4.707 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.021 4.432 4.539 multiply_cannon_multrec 2676 11.0 1.932 2.078 3.973 4.141 pw_gpu_r3dc1d_3d 13282 12.2 3.841 4.011 3.841 4.011 mp_sendrecv_dm3 442 8.0 3.570 3.606 3.570 3.606 copy_dbcsr_to_fm 1351 8.0 0.086 0.086 3.382 3.402 eigensolver 11 5.8 0.001 0.001 3.305 3.308 potential_pw2rs 2666 10.0 0.099 0.100 2.726 2.775 pw_gpu_c1dr3d_3d 13280 12.7 2.700 2.706 2.700 2.706 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.649 2.650 cp_fm_diag_elpa_base 11 7.8 2.567 2.584 2.648 2.648 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.394 2.450 collocate_single_gaussian 1328 10.0 0.094 0.099 2.291 2.303 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.174 2.230 fill_local_i_aL 884 7.5 2.190 2.215 2.190 2.215 replicate_iaK_2intgroup 1 6.0 2.062 2.068 2.201 2.207 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=101.944, 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=55.629000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.473, 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=12.675, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=7.811, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.503, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=4.853, 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 0.097 0.098 190.418 190.418 qs_energies 1 2.0 0.000 0.000 189.366 189.366 scf_env_do_scf 1 3.0 0.000 0.000 175.967 175.967 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 175.966 175.967 qs_ks_update_qs_env 15 5.0 0.000 0.000 83.038 83.086 rebuild_ks_matrix 15 6.0 0.000 0.000 82.837 82.884 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 82.837 82.884 qs_scf_new_mos 15 5.0 0.128 0.146 61.973 62.008 fft_wrap_pw1pw2 1071 10.6 0.027 0.027 51.703 51.719 eigensolver 15 6.0 0.002 0.002 43.968 44.024 sum_up_and_integrate 15 8.0 0.001 0.001 41.120 41.163 integrate_v_rspace 15 9.0 0.045 0.045 41.094 41.137 qs_vxc_create 15 8.0 0.138 0.160 40.223 40.226 grid_integrate_task_list 15 10.0 34.115 34.162 34.115 34.162 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.468 28.469 calculate_rho_elec 16 6.0 0.173 0.174 28.468 28.469 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.963 26.967 cp_fm_diag_elpa_base 15 8.0 25.190 25.749 26.957 26.957 fft_wrap_pw1pw2_150 735 11.9 0.004 0.005 26.313 26.316 calculate_vxc_nlvdw 15 9.0 1.027 1.047 26.043 26.054 pw_gpu_r3dc1d_3d_ps 516 12.6 5.920 6.018 25.861 25.862 pw_gpu_c1dr3d_3d_ps 555 12.7 5.358 5.368 25.809 25.825 grid_collocate_task_list 16 7.0 17.370 17.402 17.370 17.402 cp_fm_cholesky_restore 45 7.0 15.151 15.856 15.151 15.856 copy_dbcsr_to_fm 16 5.9 0.469 0.481 15.467 15.526 dbcsr_to_fm_plan_create 16 6.9 12.962 13.310 14.502 14.620 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.081 14.104 vdW_theta_forward 15 10.0 0.584 0.586 11.708 11.710 density_rs2pw 16 7.0 0.001 0.001 10.919 10.948 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.624 9.624 vdW_theta_inverse 15 10.0 0.389 0.390 9.415 9.415 mp_alltoall_z22v 1071 14.6 8.869 8.953 8.869 8.953 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.412 8.439 pw_gpu_ffc 555 13.7 8.425 8.427 8.425 8.427 pw_gpu_cff 516 13.6 8.105 8.115 8.105 8.115 xc_vxc_pw_create 15 9.0 0.179 0.185 7.610 7.615 potential_pw2rs 15 10.0 0.007 0.007 6.934 6.938 pw_gpu_fg 516 13.6 6.639 6.647 6.639 6.647 pw_gpu_sf 555 13.7 6.519 6.535 6.519 6.535 x_to_yz 555 13.7 0.876 0.880 5.476 5.489 yz_to_x 516 13.6 0.874 0.878 5.143 5.222 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.069 5.071 xc_pw_derive 90 11.0 0.001 0.001 4.876 4.879 cp_fm_uplo_to_full 30 8.0 3.619 4.823 3.619 4.823 prepare_nlvdw_density 15 9.0 0.068 0.071 4.799 4.808 build_core_ppnl 1 5.0 4.739 4.771 4.739 4.771 xc_rho_set_and_dset_create 15 10.0 0.124 0.125 4.126 4.136 gspace_mixing 14 5.0 0.124 0.125 4.068 4.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=190.418, 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=85.63, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.115, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.19, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.37, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.151, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=12.962, 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 1.987 2.044 156.178 156.178 qs_energies 1 2.0 0.000 0.000 154.049 154.049 ls_scf 1 3.0 0.000 0.000 147.217 147.217 ls_scf_main 1 4.0 0.000 0.001 136.439 136.439 density_matrix_trs4 5 5.0 0.003 0.003 108.442 108.450 dbcsr_multiply_generic 95 6.2 0.155 0.156 93.566 93.567 multiply_cannon 95 7.2 2.203 2.346 65.545 66.260 multiply_cannon_loop 95 8.2 0.166 0.166 55.000 55.844 multiply_cannon_multrec 190 9.2 41.794 42.431 46.868 47.480 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.227 26.238 make_m2s 190 7.2 0.014 0.015 23.321 23.421 make_images 190 8.2 5.090 5.304 22.810 22.911 matrix_ls_to_qs 5 6.0 0.000 0.000 17.051 17.364 dbcsr_complete_redistribute 11 7.5 10.239 10.470 14.498 14.731 matrix_decluster 5 7.0 0.000 0.000 13.249 13.477 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.955 11.279 arnoldi_extremal 6 6.2 0.000 0.000 11.046 11.049 arnoldi_normal_ev 6 7.2 0.005 0.005 11.045 11.048 build_subspace 12 8.2 0.031 0.031 10.815 10.815 rebuild_ks_matrix 6 7.2 0.000 0.000 10.378 10.378 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.378 10.378 build_dftb_coulomb 6 9.2 0.776 0.781 10.089 10.089 dbcsr_matrix_vector_mult 310 9.0 0.070 0.071 9.725 9.784 make_images_data 190 9.2 0.005 0.006 9.654 9.770 hybrid_alltoall_any 201 10.0 6.461 6.510 9.299 9.413 dbcsr_matrix_vector_mult_local 310 10.0 9.238 9.295 9.242 9.298 ls_scf_init_scf 1 4.0 0.000 0.000 9.178 9.178 tb_ewald_overlap 6 10.2 8.915 9.150 8.915 9.150 calculate_norms 380 9.2 7.487 7.735 7.487 7.735 dbcsr_finalize 277 7.6 0.101 0.102 7.435 7.461 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.367 7.368 dbcsr_merge_all 247 8.6 1.470 1.484 6.840 6.860 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 6.772 6.772 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.666 6.671 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.215 6.241 build_neighbor_lists_sab_tbe 1 5.0 6.043 6.072 6.043 6.072 dbcsr_copy 443 8.0 0.950 0.954 4.762 4.844 dbcsr_special_finalize 285 9.2 0.005 0.005 4.634 4.642 setup_rec_index_2d 190 8.2 4.577 4.598 4.577 4.598 dbcsr_dot 66 6.3 3.715 3.722 4.188 4.535 dbcsr_sort_indices 643 10.1 4.376 4.377 4.376 4.377 dbcsr_add_d 130 6.0 0.001 0.001 4.275 4.288 dbcsr_add_anytype 130 7.0 1.781 1.789 4.275 4.288 dbcsr_mm_accdrv_process 8119 10.0 0.465 0.467 4.032 4.056 dbcsr_copy_into_existing 5 8.0 3.801 3.886 3.801 3.887 dbcsr_data_new 3509 9.3 3.761 3.874 3.761 3.874 dbcsr_mm_accdrv_process_sort 8119 11.0 3.567 3.589 3.567 3.589 tree_to_linear_d 11 10.5 3.446 3.459 3.446 3.459 mp_waitall_1 2666 10.6 3.251 3.429 3.251 3.429 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=156.178, 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=78.505, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=41.794, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.239, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.238, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=8.915, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.487, 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 47.979 47.979 lib_test 1 2.0 0.000 0.000 47.971 47.971 dbcsr_run_tests 3 3.0 0.000 0.000 47.970 47.970 test_multiplies_multiproc 3 4.0 0.001 0.001 37.366 37.462 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.970 28.972 multiply_cannon 9 6.0 0.253 0.332 18.966 19.639 multiply_cannon_loop 9 7.0 0.003 0.003 17.595 18.181 multiply_cannon_multrec 18 8.0 9.369 9.874 16.364 16.952 dbcsr_make_random_matrix 9 4.0 7.343 7.410 10.476 10.574 dbcsr_finalize 27 5.7 0.001 0.001 7.204 7.227 dbcsr_merge_all 18 6.5 3.592 3.610 7.094 7.114 dbcsr_mm_accdrv_process 8199 9.0 1.040 1.099 6.770 6.849 dbcsr_redistribute 9 5.0 3.454 3.487 5.832 5.856 make_m2s 18 6.0 0.001 0.001 4.994 5.017 make_images 18 7.0 0.342 0.344 4.961 4.982 dbcsr_mm_accdrv_process_sort 8199 10.0 4.680 4.714 4.680 4.714 make_images_data 18 8.0 0.001 0.001 2.965 2.984 hybrid_alltoall_any 18 9.0 2.432 2.452 2.924 2.943 mp_alltoall_d11v 27 6.0 2.103 2.134 2.103 2.134 tree_to_linear_d 9 7.0 1.788 1.809 1.788 1.809 dbcsr_data_copy_aa2 18 7.5 1.575 1.591 1.575 1.591 mp_sum_l 61 4.9 0.690 1.379 0.690 1.379 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.690 1.379 dbcsr_data_release 507 7.7 1.351 1.354 1.351 1.354 jit_kernel_multiply 6 10.0 1.050 1.153 1.050 1.153 dbcsr_data_new 354 7.4 1.024 1.060 1.024 1.060 dbcsr_checksum 6 5.0 1.021 1.038 1.039 1.039 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=47.979, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=19.541, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.369, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.343, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.68, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.592, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.454, 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 0.041 0.044 205.757 205.757 qs_mol_dyn_low 1 2.0 0.004 0.005 204.060 204.093 qs_forces 6 3.8 0.001 0.001 128.189 128.189 qs_energies 6 4.8 0.001 0.001 121.040 121.040 scf_env_do_scf 6 5.8 0.000 0.000 114.113 114.113 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 106.884 106.884 velocity_verlet 5 3.0 0.003 0.003 97.583 97.631 rebuild_ks_matrix 119 8.1 0.001 0.001 87.997 87.999 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 87.997 87.998 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.036 83.038 fft_wrap_pw1pw2 2059 12.4 0.042 0.042 69.759 69.768 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.009 66.853 66.946 qs_vxc_create 119 10.1 0.002 0.002 55.535 55.535 xc_vxc_pw_create 119 11.1 1.492 1.495 55.533 55.533 qmmm_el_coupling 6 3.8 0.000 0.000 40.384 40.384 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 40.378 40.379 xc_pw_derive 714 13.1 0.009 0.009 38.926 38.979 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.672 38.713 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.504 10.567 37.383 37.440 qmmm_elec_gaussian_low_G 6 6.8 33.839 33.904 33.839 33.904 qmmm_forces 6 3.8 0.001 0.001 32.493 32.493 pw_gpu_r3dc1d_3d_ps 964 14.0 9.548 9.596 32.323 32.390 qmmm_forces_with_gaussian 6 4.8 0.048 0.048 31.598 31.883 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.205 30.474 xc_rho_set_and_dset_create 119 12.1 2.390 2.404 27.569 27.592 xc_pw_divergence 119 12.1 0.005 0.005 26.072 26.079 qmmm_forces_gaussian_low_G 6 6.8 25.306 25.533 25.306 25.533 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.352 23.579 calculate_rho_elec 119 8.3 1.079 1.079 23.352 23.578 mp_alltoall_z22v 2059 16.4 17.618 17.716 17.618 17.716 density_rs2pw 119 9.3 0.007 0.007 17.121 17.357 sum_up_and_integrate 119 10.1 0.004 0.004 16.271 16.277 integrate_v_rspace 119 11.1 0.021 0.021 16.096 16.103 x_to_yz 1095 15.8 2.241 2.244 11.817 11.898 dbcsr_multiply_generic 2598 12.3 0.099 0.101 11.365 11.556 potential_pw2rs 119 12.1 0.033 0.033 10.347 10.348 multiply_cannon 2598 13.3 0.218 0.219 9.750 10.032 yz_to_x 964 15.0 1.752 1.775 9.794 9.836 multiply_cannon_loop 2598 14.3 0.254 0.259 9.266 9.546 qs_ks_ddapc 119 10.1 0.002 0.002 9.143 9.146 pw_gpu_sf 1095 15.8 8.482 8.518 8.482 8.518 pw_gpu_fg 964 15.0 8.037 8.226 8.037 8.226 init_scf_loop 6 6.8 0.000 0.000 7.226 7.226 qs_scf_new_mos 113 7.2 0.001 0.001 7.173 7.177 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.173 7.176 ot_scf_mini 113 9.2 0.002 0.002 6.885 6.888 multiply_cannon_multrec 5196 15.3 3.272 3.279 6.853 6.875 pw_gpu_ffc 1095 15.8 6.562 6.614 6.562 6.614 grid_integrate_task_list 119 12.1 5.728 5.733 5.728 5.733 xc_functional_eval 238 13.1 0.003 0.003 5.127 5.128 grid_collocate_task_list 119 9.3 5.120 5.123 5.120 5.123 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.993 4.993 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.899 4.941 qmmm_forces_with_gaussian_LG 6 7.8 4.899 4.941 4.899 4.941 pw_gpu_cff 964 15.0 4.876 4.908 4.876 4.908 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.832 4.855 qmmm_elec_with_gaussian_LG 6 7.8 4.832 4.855 4.832 4.855 ot_mini 113 10.2 0.001 0.001 4.771 4.773 pw_poisson_solve 125 9.9 0.003 0.003 4.719 4.727 init_scf_run 6 5.8 0.000 0.000 4.617 4.617 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.617 4.617 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=205.757, 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=108.94200000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.839, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.306, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.618, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.504, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.548, yerr=0.0 Summary: Performance test took 38 minutes. Status: OK ---> Removed intermediate container ae1960a0a425 ---> eb2b6f82be88 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2d0328ccf9da ---> Removed intermediate container 2d0328ccf9da ---> c8e8c2a596ae Step 47/47 : ENTRYPOINT [] ---> Running in b2227d124c51 ---> Removed intermediate container b2227d124c51 ---> a5a9201df2d9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built a5a9201df2d9 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: 2026-10-03 01:08:37+00:00