StartDate: 2026-10-28 00:06:55+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 4cc4584e296ef59f1d28c03cc8b59ff0036b683a CommitTime: 2026-10-28 00:44:52 +0100 CommitAuthor: Ole Schütt CommitSubject: Fix cuda regtests (#6340) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=4cc4584e296ef59f1d28c03cc8b59ff0036b683a 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 490.3MB 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 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 9c3d619183d2: 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 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 ---> cca13ba2d765 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> b395c55cab47 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> b9b6aa0795ba Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 74f05e18c051 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 48369782fed7 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7b9ec264a39b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 3d3b50a617f3 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 9b6f8d39bc9d Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 2363aeab4c18 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 67f74ddd4c59 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 0857de7e88bd Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 8079b9a4bb0e Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 9ae83727d5ce Step 34/47 : COPY ./src ./src ---> d27c23597201 Step 35/47 : COPY ./data ./data ---> 7d919a4a2303 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 78cebea39a6d Step 37/47 : COPY ./cmake ./cmake ---> f0a292be67c9 Step 38/47 : COPY ./CMakeLists.txt . ---> e8c3b80ec2b3 Step 39/47 : COPY ./CMakePresets.json . ---> ba8ba41354f3 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> a1da9ea50e05 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in fab10d313979 ==================== 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 -- 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-2.8.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared;hdf5_fortran-shared - LIBXS - Package directory: /opt/cp2k-toolchain/install/libxs-930a2c4/lib/cmake/libxs - LIBXSMM - Package directory: /opt/cp2k-toolchain/install/libxsmm-3057b23/lib/cmake/libxsmm - 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: - 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) - SIRIUS - 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 (10.9s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container fab10d313979 ---> 0ff8aaacc75d Step 42/47 : COPY ./benchmarks ./benchmarks ---> bae37bdbb3c6 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 677e3b61c34e Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 585b349f5081 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 59c3c610d231 ============== 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 offload_cuda spla_gemm_offloading 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 0.032 0.033 101.855 101.855 qs_mol_dyn_low 1 2.0 0.005 0.005 101.432 101.435 qs_forces 11 3.9 0.002 0.002 101.382 101.383 qs_energies 11 4.9 0.001 0.001 88.976 88.978 scf_env_do_scf 11 5.9 0.001 0.001 73.728 73.728 velocity_verlet 10 3.0 0.002 0.002 63.281 63.299 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 62.438 62.439 rebuild_ks_matrix 119 8.3 0.001 0.001 27.074 27.076 qs_ks_build_kohn_sham_matrix 119 9.3 0.024 0.024 27.073 27.075 dbcsr_multiply_generic 2319 12.5 0.142 0.143 25.389 25.473 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.605 24.607 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.110 22.125 calculate_rho_elec 119 8.7 0.862 0.866 22.109 22.124 qs_scf_new_mos 108 7.5 0.001 0.001 20.640 20.641 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.639 20.640 ot_scf_mini 108 9.5 0.003 0.003 18.694 18.696 fft_wrap_pw1pw2 1201 11.6 0.022 0.022 16.711 16.748 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.405 14.414 sum_up_and_integrate 119 10.3 0.004 0.004 14.310 14.391 integrate_v_rspace 119 11.3 0.212 0.213 14.216 14.296 multiply_cannon 2319 13.5 0.324 0.328 12.728 12.741 multiply_cannon_loop 2319 14.5 0.269 0.272 11.659 11.665 init_scf_loop 11 6.9 0.001 0.001 11.228 11.229 density_rs2pw 119 9.7 0.007 0.007 10.928 11.058 make_m2s 4638 13.5 0.042 0.043 10.970 10.976 make_images 4638 14.5 1.135 1.139 10.795 10.800 ot_mini 108 10.5 0.001 0.001 10.714 10.717 grid_collocate_task_list 119 9.7 10.289 10.388 10.289 10.388 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.188 9.375 pw_gpu_r3dc1d_3d_ps 606 13.1 2.373 2.389 8.565 8.577 pw_gpu_c1dr3d_3d_ps 595 14.2 2.252 2.276 8.118 8.167 prepare_preconditioner 11 7.9 0.000 0.000 8.023 8.023 make_preconditioner 11 8.9 0.000 0.000 8.023 8.023 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.874 7.875 grid_integrate_task_list 119 12.3 7.547 7.629 7.547 7.629 make_full_inverse_cholesky 11 9.9 0.002 0.002 6.933 7.199 qs_ot_get_derivative 108 11.5 0.001 0.001 6.743 6.746 init_scf_run 11 5.9 0.000 0.000 6.741 6.741 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.741 6.741 potential_pw2rs 119 12.3 0.036 0.036 6.456 6.456 make_images_data 4638 15.5 0.054 0.054 6.426 6.433 multiply_cannon_multrec 4638 15.5 2.027 2.067 6.215 6.222 hybrid_alltoall_any 4638 16.5 4.795 4.801 6.204 6.213 build_core_ppl_forces 11 5.9 4.886 5.033 4.886 5.033 mp_alltoall_z22v 1201 15.6 4.273 4.307 4.273 4.307 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.116 4.176 ot_diis_step 108 11.5 0.005 0.005 3.952 3.952 wfi_extrapolate 11 7.9 0.001 0.001 3.941 3.941 dbcsr_mm_accdrv_process 9638 16.2 0.781 0.915 3.794 3.817 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.720 3.721 apply_single 119 13.6 0.001 0.001 3.719 3.720 mp_waitall_1 65419 16.9 3.637 3.666 3.637 3.666 qs_ot_get_p 119 10.4 0.001 0.001 3.491 3.493 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.368 3.390 calculate_dm_sparse 119 9.5 0.001 0.001 3.348 3.351 copy_dbcsr_to_fm 153 11.3 0.138 0.140 3.268 3.272 multiply_cannon_sync_h2d 4638 15.5 3.073 3.111 3.073 3.111 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.021 3.022 transfer_rs2pw 487 10.6 0.008 0.008 2.714 2.899 transfer_dbcsr_to_fm 11 10.9 0.024 0.025 2.866 2.867 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.758 2.758 yz_to_x 606 14.1 0.456 0.459 2.635 2.654 pw_poisson_solve 119 10.3 0.003 0.003 2.647 2.650 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.628 2.628 x_to_yz 595 15.2 0.497 0.501 2.591 2.599 jit_kernel_multiply 11 15.7 2.428 2.586 2.428 2.586 build_kinetic_matrix_low 22 6.9 2.468 2.480 2.563 2.574 dbcsr_to_fm_plan_create 11 12.9 2.306 2.314 2.544 2.558 qs_create_task_list 11 7.9 0.000 0.000 2.490 2.530 generate_qs_task_list 11 8.9 1.145 1.158 2.490 2.530 transfer_rs2pw_140 130 11.5 1.603 1.631 2.267 2.468 calculate_first_density_matrix 1 7.0 0.000 0.000 2.349 2.349 qs_ot_p2m_diag 50 11.0 0.083 0.084 2.262 2.263 cp_fm_cholesky_invert 11 10.9 2.221 2.222 2.221 2.222 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.187 2.187 pw_gpu_fg 606 14.1 2.147 2.166 2.147 2.166 dbcsr_complete_redistribute 318 12.2 0.698 0.723 1.846 2.109 dbcsr_special_finalize 6957 15.5 0.039 0.039 2.045 2.045 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.855, 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=70.065, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.289, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.547, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.886, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.795, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.273, 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 0.031 94.053 94.054 qs_mol_dyn_low 1 2.0 0.006 0.008 93.602 93.605 qs_forces 11 3.9 0.002 0.002 93.551 93.555 qs_energies 11 4.9 0.001 0.001 81.166 81.168 scf_env_do_scf 11 5.9 0.001 0.001 65.181 65.182 velocity_verlet 10 3.0 0.001 0.002 60.169 60.185 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 53.646 53.647 rebuild_ks_matrix 107 8.3 0.001 0.001 24.830 24.831 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 24.830 24.830 dbcsr_multiply_generic 1999 12.5 0.122 0.123 23.298 23.307 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.274 22.274 qs_scf_new_mos 96 7.5 0.001 0.001 18.455 18.456 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.454 18.456 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.600 17.616 calculate_rho_elec 107 8.7 0.769 0.775 17.599 17.616 ot_scf_mini 96 9.5 0.003 0.003 16.727 16.728 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.094 15.120 sum_up_and_integrate 107 10.3 0.004 0.004 13.317 13.325 integrate_v_rspace 107 11.3 0.193 0.193 13.232 13.240 fft_wrap_pw1pw2_140 439 12.2 0.002 0.003 13.000 13.044 multiply_cannon 1999 13.5 0.291 0.291 11.642 11.744 init_scf_loop 11 6.9 0.001 0.001 11.473 11.474 multiply_cannon_loop 1999 14.5 0.229 0.230 10.628 10.631 make_m2s 3998 13.5 0.037 0.037 10.165 10.278 make_images 3998 14.5 1.042 1.089 10.011 10.124 density_rs2pw 107 9.7 0.006 0.006 9.843 9.963 ot_mini 96 10.5 0.001 0.001 9.642 9.642 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.205 9.327 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.919 8.921 prepare_preconditioner 11 7.9 0.000 0.000 8.235 8.244 make_preconditioner 11 8.9 0.000 0.000 8.235 8.243 pw_gpu_r3dc1d_3d_ps 546 13.1 2.138 2.161 7.762 7.769 pw_gpu_c1dr3d_3d_ps 535 14.2 2.023 2.047 7.307 7.326 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.058 7.321 grid_integrate_task_list 107 12.3 7.218 7.225 7.218 7.225 grid_collocate_task_list 107 9.7 6.958 7.046 6.958 7.046 init_scf_run 11 5.9 0.000 0.000 6.432 6.433 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.432 6.432 qs_ot_get_derivative 96 11.5 0.001 0.001 6.043 6.043 make_images_data 3998 15.5 0.047 0.049 6.003 6.015 potential_pw2rs 107 12.3 0.032 0.033 5.821 5.821 hybrid_alltoall_any 3998 16.5 4.413 4.542 5.807 5.818 multiply_cannon_multrec 3998 15.5 1.810 1.824 5.780 5.783 build_core_ppl_forces 11 5.9 4.879 4.981 4.879 4.981 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.303 4.558 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.155 4.263 mp_alltoall_z22v 1081 15.6 3.837 3.917 3.837 3.917 wfi_extrapolate 11 7.9 0.001 0.001 3.715 3.715 dbcsr_mm_accdrv_process 8494 16.1 0.871 0.872 3.621 3.626 ot_diis_step 96 11.5 0.005 0.005 3.582 3.582 qs_create_task_list 11 7.9 0.000 0.000 3.376 3.513 generate_qs_task_list 11 8.9 1.407 1.412 3.376 3.513 mp_waitall_1 56411 16.9 3.346 3.496 3.346 3.496 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.481 3.482 apply_single 107 13.6 0.001 0.001 3.481 3.482 copy_dbcsr_to_fm 147 11.2 0.144 0.152 3.283 3.292 calculate_dm_sparse 107 9.5 0.001 0.001 3.079 3.081 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.048 3.048 qs_ot_get_p 107 10.4 0.001 0.001 2.991 2.991 transfer_dbcsr_to_fm 11 10.9 0.041 0.056 2.904 2.926 multiply_cannon_sync_h2d 3998 15.5 2.782 2.815 2.782 2.815 transfer_rs2pw 439 10.6 0.007 0.007 2.518 2.745 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.623 2.625 build_kinetic_matrix_low 22 6.9 2.477 2.509 2.571 2.603 dbcsr_to_fm_plan_create 11 12.9 2.318 2.398 2.556 2.567 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.425 2.425 yz_to_x 546 14.1 0.409 0.415 2.369 2.408 pw_poisson_solve 107 10.3 0.002 0.003 2.365 2.367 transfer_rs2pw_140 118 11.5 1.458 1.490 2.115 2.358 x_to_yz 535 15.2 0.444 0.446 2.321 2.355 calculate_first_density_matrix 1 7.0 0.000 0.000 2.299 2.299 cp_fm_cholesky_invert 11 10.9 2.260 2.260 2.260 2.260 jit_kernel_multiply 10 15.6 2.227 2.231 2.227 2.231 dbcsr_complete_redistribute 306 12.1 0.723 0.776 1.928 2.187 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.176 2.176 build_core_ppl 11 7.9 1.990 2.046 1.990 2.046 build_overlap_matrix_low 22 6.9 1.897 1.918 1.986 2.007 copy_fm_to_dbcsr 170 11.1 0.001 0.001 1.726 1.991 pw_gpu_fg 546 14.1 1.972 1.987 1.972 1.987 qs_ot_p2m_diag 44 11.0 0.073 0.073 1.942 1.942 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.053, 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=66.74799999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.218, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.958, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.879, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.413, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.837, 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 0.042 0.042 237.584 237.586 qs_mol_dyn_low 1 2.0 0.004 0.004 236.861 236.862 qs_forces 11 3.9 0.002 0.002 236.814 236.815 qs_energies 11 4.9 0.001 0.001 203.989 203.990 velocity_verlet 10 3.0 0.001 0.002 186.943 186.961 scf_env_do_scf 11 5.9 0.001 0.001 183.365 183.366 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 159.978 159.979 rebuild_ks_matrix 117 8.5 0.001 0.001 118.966 118.972 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 118.965 118.971 qs_ks_update_qs_env 120 7.8 0.001 0.001 105.403 105.408 fft_wrap_pw1pw2 2000 12.9 0.044 0.045 69.765 69.767 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.156 66.180 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.523 61.532 calculate_rho_elec 117 8.9 1.204 1.206 61.522 61.532 qs_vxc_create 117 10.5 0.002 0.002 60.320 60.320 xc_vxc_pw_create 117 11.5 1.438 1.443 60.318 60.318 sum_up_and_integrate 117 10.5 0.005 0.005 44.445 44.532 integrate_v_rspace 117 11.5 0.132 0.133 44.261 44.347 grid_collocate_task_list 117 9.9 41.824 41.962 41.824 41.962 xc_pw_derive 702 13.5 0.008 0.008 38.785 38.794 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.597 10.615 37.322 37.330 grid_integrate_task_list 117 12.5 33.171 33.253 33.171 33.253 xc_rho_set_and_dset_create 117 12.5 0.928 0.929 32.637 32.670 pw_gpu_r3dc1d_3d_ps 947 14.5 9.525 9.581 32.388 32.393 xc_pw_divergence 117 12.5 0.005 0.005 25.843 25.849 init_scf_loop 14 6.8 0.001 0.001 23.340 23.340 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.530 18.851 mp_alltoall_z22v 2000 16.9 18.688 18.776 18.688 18.776 density_rs2pw 117 9.9 0.008 0.008 18.458 18.614 dbcsr_multiply_generic 2077 12.5 0.136 0.138 17.953 18.037 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 13.965 13.965 qs_scf_new_mos 106 7.8 0.001 0.001 13.100 13.111 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.099 13.110 x_to_yz 1053 16.2 2.452 2.455 12.401 12.420 ot_scf_mini 106 9.8 0.003 0.003 11.714 11.722 xc_functional_eval 117 13.5 0.002 0.002 11.629 11.656 pbe_lda_eval 117 14.5 11.627 11.655 11.627 11.655 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.301 11.301 potential_pw2rs 117 12.5 0.057 0.057 10.958 10.963 yz_to_x 947 15.5 1.788 1.795 10.526 10.599 build_core_ppl_forces 11 5.9 10.080 10.352 10.080 10.352 multiply_cannon 2077 13.5 0.292 0.293 8.980 8.995 init_scf_run 11 5.9 0.000 0.000 8.850 8.850 scf_env_initial_rho_setup 11 6.9 0.000 0.000 8.850 8.850 prepare_preconditioner 14 7.8 0.000 0.000 8.663 8.671 make_preconditioner 14 8.8 0.000 0.000 8.663 8.671 pw_gpu_sf 1053 16.2 8.328 8.331 8.328 8.331 multiply_cannon_loop 2077 14.5 0.239 0.243 8.000 8.019 pw_gpu_fg 947 15.5 7.655 7.671 7.655 7.671 make_m2s 4154 13.5 0.039 0.040 7.459 7.464 make_images 4154 14.5 0.986 1.003 7.287 7.291 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.201 7.262 ot_mini 106 10.8 0.001 0.001 7.064 7.069 wfi_extrapolate 11 7.9 0.001 0.001 6.907 6.907 pw_gpu_ffc 1053 16.2 5.977 6.020 5.977 6.020 build_kinetic_matrix_low 22 6.9 5.570 5.594 5.654 5.677 build_overlap_matrix_low 22 6.9 5.067 5.088 5.141 5.161 pw_poisson_solve 117 10.5 0.003 0.003 4.634 4.639 pw_gpu_cff 947 15.5 4.621 4.625 4.621 4.625 qs_ot_get_derivative 106 11.8 0.001 0.002 4.579 4.583 transfer_rs2pw 479 10.8 0.009 0.009 4.369 4.577 multiply_cannon_multrec 4154 15.5 1.692 1.728 4.123 4.162 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.005 4.153 make_full_single_inverse 14 9.8 0.002 0.002 4.075 4.075 pw_derive 1053 13.8 3.967 3.968 3.967 3.968 make_images_data 4154 15.5 0.051 0.052 3.933 3.955 transfer_rs2pw_200 128 11.7 2.637 2.700 3.628 3.847 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.730 3.750 hybrid_alltoall_any 4154 16.5 2.723 2.729 3.710 3.731 mp_waitall_1 58635 17.0 3.437 3.501 3.437 3.501 build_core_ppl 11 7.9 3.243 3.303 3.243 3.303 transfer_pw2rs 479 13.4 0.006 0.006 3.092 3.094 fft_wrap_pw1pw2_70 234 13.2 0.001 0.001 2.620 2.639 pw_copy 1755 13.0 2.628 2.633 2.628 2.633 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.528 2.530 dbcsr_sym_matrix_vector_mult 1269 12.5 0.033 0.033 2.487 2.489 transfer_pw2rs_200 128 14.1 1.606 1.609 2.480 2.485 qs_create_task_list 11 7.9 0.000 0.000 2.437 2.478 generate_qs_task_list 11 8.9 1.341 1.342 2.437 2.477 ot_diis_step 106 11.8 0.005 0.005 2.469 2.469 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.326 2.329 apply_single 120 13.8 0.001 0.001 2.326 2.329 gev_build_subspace 23 11.5 0.010 0.010 2.327 2.327 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.146 2.164 2.151 2.169 dbcsr_mm_accdrv_process 9444 16.2 0.417 0.513 2.165 2.167 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.106 2.111 pw_poisson_set 118 11.5 0.004 0.004 2.087 2.092 calculate_dm_sparse 117 9.7 0.001 0.001 2.077 2.079 copy_dbcsr_to_fm 143 10.8 0.084 0.084 2.037 2.043 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.839 1.841 multiply_cannon_sync_h2d 4154 15.5 1.797 1.816 1.797 1.816 pw_integral_ab_c1d_c1d_gs 117 11.5 1.782 1.783 1.807 1.810 qs_ot_get_p 120 10.5 0.001 0.001 1.691 1.699 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 1.677 1.677 pw_axpy 1170 12.0 1.558 1.559 1.558 1.559 dbcsr_to_fm_plan_create 14 12.8 1.366 1.396 1.504 1.505 dbcsr_complete_redistribute 309 11.8 0.542 0.553 1.347 1.498 dbcsr_special_finalize 6231 15.5 0.033 0.034 1.464 1.468 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.421 1.422 mp_sendrecv_dv 479 12.8 1.225 1.368 1.225 1.368 dbcsr_merge_single_wm 4154 16.5 0.130 0.132 1.354 1.356 jit_kernel_multiply 13 15.2 1.252 1.341 1.252 1.341 multiply_cannon_metrocomm1 4154 15.5 0.011 0.012 1.278 1.310 cp_fm_cholesky_invert 14 10.8 1.306 1.306 1.306 1.306 calculate_rho_core 11 7.9 0.154 0.154 1.240 1.301 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.145 1.296 calculate_first_density_matrix 1 7.0 0.000 0.000 1.136 1.136 dbcsr_sort_data 4154 17.5 0.944 0.948 0.944 0.948 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.919 0.919 mp_sum_d 3821 11.6 0.601 0.901 0.601 0.901 grid_create_task_list 11 9.9 0.775 0.810 0.775 0.810 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.802 0.804 qs_ot_p2m_diag 19 11.0 0.034 0.034 0.797 0.798 dbcsr_copy 7924 13.4 0.198 0.199 0.772 0.780 build_core_ppnl_forces 11 5.9 0.757 0.771 0.757 0.771 calculate_ecore_overlap 22 5.9 0.001 0.001 0.376 0.736 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.584 0.726 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.689 0.691 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.679 0.680 make_images_pack 4154 15.5 0.636 0.639 0.649 0.652 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.651 0.651 cp_fm_diag_elpa_base 19 14.0 0.640 0.643 0.650 0.650 qs_init_subsys 1 2.0 0.001 0.001 0.640 0.640 qs_env_setup 1 3.0 0.000 0.000 0.631 0.632 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.631 0.632 pw_env_rebuild 1 5.0 0.000 0.000 0.631 0.632 cp_fm_cholesky_decompose 28 10.5 0.630 0.630 0.630 0.630 dbcsr_finalize 4569 14.0 0.057 0.057 0.609 0.614 dbcsr_dot 1125 12.2 0.538 0.543 0.608 0.614 pw_grid_setup 4 6.0 0.000 0.000 0.605 0.607 pw_grid_setup_internal 4 7.0 0.006 0.007 0.595 0.596 transfer_rs2pw_70 117 11.9 0.393 0.394 0.575 0.585 cp_fm_uplo_to_full 47 13.4 0.422 0.576 0.422 0.576 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.538 0.539 make_basis_sm 14 9.3 0.001 0.001 0.528 0.529 dbcsr_copy_into_existing 22 7.9 0.522 0.528 0.522 0.529 pw_zero 585 13.0 0.522 0.524 0.522 0.524 dbcsr_merge_all 4154 15.2 0.172 0.172 0.520 0.524 acc_transpose_blocks 4154 15.5 0.019 0.019 0.512 0.516 dbcsr_mm_accdrv_process_sort 9444 17.2 0.496 0.502 0.496 0.502 pw_grid_sort 4 8.0 0.347 0.354 0.472 0.482 transfer_pw2rs_70 117 14.5 0.310 0.310 0.473 0.476 mp_alltoall_d11v 1526 13.9 0.462 0.471 0.462 0.471 mp_sum_l 6262 13.5 0.372 0.434 0.372 0.434 dbcsr_sort_indices 10944 16.6 0.423 0.424 0.423 0.424 ot_scf_init 14 7.8 0.002 0.002 0.416 0.422 parallel_gemm_fm_cosma 96 8.9 0.408 0.411 0.408 0.411 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.401 0.402 calculate_ptrace_kp 234 9.5 0.001 0.001 0.400 0.401 compute_matrix_w 11 5.9 0.000 0.000 0.384 0.385 calculate_w_matrix_ot 11 6.9 0.004 0.004 0.384 0.385 reorthogonalize_vectors 10 9.0 0.000 0.000 0.377 0.377 mp_alltoall_i22 504 14.0 0.202 0.350 0.202 0.350 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.214 0.217 0.330 0.335 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.316 0.317 dbcsr_add_d 1879 13.1 0.003 0.003 0.310 0.311 dbcsr_add_anytype 1879 14.1 0.166 0.167 0.307 0.308 distribute_tasks 11 9.9 0.306 0.307 0.306 0.307 pw_scale 468 12.0 0.294 0.296 0.294 0.296 integrate_v_core_rspace 11 7.9 0.056 0.056 0.284 0.286 setup_rec_index_2d 4154 14.5 0.273 0.273 0.273 0.273 multiply_cannon_multrec_finali 2077 16.5 0.004 0.004 0.266 0.267 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.022 0.262 0.263 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.256 0.257 pw_multiply_with 117 11.5 0.248 0.249 0.248 0.249 dbcsr_make_untransposed_blocks 2537 13.5 0.233 0.234 0.244 0.245 dbcsr_mm_sched_finalize 2077 18.5 0.236 0.238 0.241 0.243 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=237.584, 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=121.677, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.824, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.171, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.688, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=11.627, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.597, 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 0.245 0.246 890.362 890.362 qs_mol_dyn_low 1 2.0 0.004 0.004 888.099 888.101 qs_forces 11 3.9 0.002 0.002 888.051 888.052 qs_energies 11 4.9 0.001 0.001 796.477 796.477 scf_env_do_scf 11 5.9 0.001 0.001 758.785 758.785 velocity_verlet 10 3.0 0.001 0.002 707.518 707.535 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 682.167 682.168 rebuild_ks_matrix 117 8.5 0.001 0.001 610.780 610.780 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 610.779 610.779 qs_ks_update_qs_env 119 7.8 0.001 0.001 534.393 534.395 fft_wrap_pw1pw2 3053 12.6 0.068 0.069 428.183 428.481 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.010 410.457 410.811 qs_vxc_create 117 10.5 0.002 0.002 373.089 373.132 xc_vxc_pw_create 117 11.5 4.630 4.645 373.086 373.129 xc_rho_set_and_dset_create 117 12.5 5.944 5.945 245.371 245.541 qs_rho_update_rho_low 117 7.9 0.001 0.001 223.639 223.643 calculate_rho_elec 234 8.9 6.605 6.610 223.637 223.642 pw_gpu_c1dr3d_3d_ps 1521 15.1 119.509 119.858 214.365 214.410 pw_gpu_r3dc1d_3d_ps 1532 14.1 121.066 121.462 213.732 214.076 sum_up_and_integrate 117 10.5 0.007 0.007 184.887 185.439 integrate_v_rspace 234 11.5 0.257 0.258 184.033 184.583 xc_pw_derive 702 13.5 0.010 0.010 184.079 184.160 density_rs2pw 234 9.9 0.018 0.018 162.689 163.128 xc_functional_eval 234 13.5 0.004 0.004 144.110 144.293 libxc_spin_unpolarized_eval 234 14.5 143.669 143.849 144.106 144.290 xc_pw_divergence 117 12.5 0.005 0.006 121.819 121.935 potential_pw2rs 234 12.5 0.281 0.283 96.480 96.851 grid_integrate_task_list 234 12.5 87.295 88.217 87.295 88.217 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 76.790 76.791 init_scf_loop 13 6.8 0.001 0.001 76.570 76.570 mp_alltoall_z22v 3053 16.6 71.900 72.526 71.900 72.526 grid_collocate_task_list 234 9.9 54.191 54.611 54.191 54.611 yz_to_x 1532 15.1 7.649 7.687 44.490 44.663 x_to_yz 1521 16.1 8.874 8.883 43.933 44.432 transfer_rs2pw 947 10.9 0.019 0.019 35.252 35.723 transfer_rs2pw_400 245 11.8 25.174 25.273 30.707 31.161 pw_gpu_sf 1521 16.1 30.961 31.045 30.961 31.045 pw_gpu_fg 1532 15.1 30.600 30.698 30.600 30.698 transfer_pw2rs 947 13.5 0.015 0.015 28.963 28.970 transfer_pw2rs_400 245 14.3 20.558 20.722 25.693 25.711 init_scf_run 11 5.9 0.000 0.000 24.131 24.131 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.131 24.131 wfi_extrapolate 11 7.9 0.002 0.002 20.649 20.649 pw_gpu_ffc 1521 16.1 19.935 19.957 19.935 19.957 dbcsr_multiply_generic 2139 12.6 0.137 0.141 18.404 18.968 pw_gpu_cff 1532 15.1 17.425 17.449 17.425 17.449 pw_poisson_solve 117 10.5 0.003 0.003 17.077 17.120 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.588 14.761 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.978 14.020 qs_scf_new_mos 106 7.8 0.001 0.001 13.191 13.196 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.190 13.195 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.095 13.096 pw_derive 1053 13.8 12.091 12.106 12.091 12.106 ot_scf_mini 106 9.8 0.003 0.003 11.802 11.803 multiply_cannon 2139 13.6 0.300 0.301 9.051 9.059 pw_copy 2223 13.1 8.932 8.942 8.932 8.942 mp_waitall_1 60839 17.0 8.571 8.691 8.571 8.691 prepare_preconditioner 13 7.8 0.000 0.000 8.279 8.283 make_preconditioner 13 8.8 0.000 0.000 8.279 8.283 pw_integral_ab_c1d_c1d_gs 117 11.5 7.959 8.048 8.218 8.233 multiply_cannon_loop 2139 14.6 0.243 0.246 8.063 8.070 build_core_ppl_forces 11 5.9 7.324 7.478 7.324 7.478 make_m2s 4278 13.6 0.039 0.040 7.326 7.337 mp_sendrecv_dv 947 12.9 6.716 7.270 6.716 7.270 make_images 4278 14.6 0.978 0.979 7.153 7.161 ot_mini 106 10.8 0.001 0.001 7.109 7.110 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.865 6.869 pw_poisson_set 118 11.5 0.005 0.005 6.589 6.631 pw_axpy 1638 11.7 5.926 5.936 5.926 5.936 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.870 5.919 calculate_rho_core 11 7.9 0.414 0.415 4.887 4.937 build_kinetic_matrix_low 22 6.9 4.738 4.739 4.817 4.819 qs_ot_get_derivative 106 11.8 0.001 0.001 4.611 4.612 build_overlap_matrix_low 22 6.9 4.324 4.332 4.393 4.401 multiply_cannon_multrec 4278 15.6 1.761 1.772 4.181 4.195 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.864 4.001 transfer_rs2pw_140 234 11.9 2.891 2.909 3.835 3.876 make_full_single_inverse 13 9.8 0.002 0.002 3.875 3.875 make_images_data 4278 15.6 0.049 0.050 3.841 3.846 hybrid_alltoall_any 4278 16.6 2.665 2.672 3.623 3.625 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.817 2.845 transfer_pw2rs_140 234 14.5 1.696 1.699 2.635 2.646 build_core_ppl 11 7.9 2.452 2.504 2.452 2.504 ot_diis_step 106 11.8 0.005 0.005 2.481 2.481 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.450 2.450 dbcsr_sym_matrix_vector_mult 1206 12.5 0.031 0.032 2.409 2.411 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.298 2.303 apply_single 119 13.8 0.001 0.001 2.298 2.303 gev_build_subspace 22 11.5 0.009 0.009 2.266 2.266 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 2.186 2.187 dbcsr_mm_accdrv_process 9536 16.3 0.653 0.715 2.159 2.163 pw_zero 702 12.6 2.132 2.133 2.132 2.133 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.066 2.067 2.071 2.072 calculate_dm_sparse 117 9.7 0.001 0.001 2.065 2.070 copy_dbcsr_to_fm 138 10.8 0.081 0.082 2.014 2.021 qs_init_subsys 1 2.0 0.001 0.001 1.933 1.933 qs_env_setup 1 3.0 0.000 0.000 1.924 1.925 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.923 1.925 pw_env_rebuild 1 5.0 0.000 0.000 1.923 1.925 pw_grid_setup 4 6.0 0.000 0.000 1.861 1.862 multiply_cannon_sync_h2d 4278 15.6 1.815 1.834 1.815 1.834 pw_grid_setup_internal 4 7.0 0.020 0.020 1.830 1.831 cp_dbcsr_sm_fm_multiply 45 9.4 0.001 0.002 1.815 1.817 qs_create_task_list 11 7.9 0.000 0.000 1.744 1.793 generate_qs_task_list 11 8.9 0.891 0.895 1.744 1.793 qs_ot_get_p 119 10.6 0.001 0.001 1.715 1.719 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.667 1.667 pw_grid_sort 4 8.0 1.108 1.116 1.496 1.500 dbcsr_to_fm_plan_create 13 12.8 1.368 1.384 1.489 1.494 dbcsr_special_finalize 6417 15.6 0.033 0.033 1.443 1.451 mp_sum_l 6448 13.6 0.896 1.447 0.896 1.447 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.411 1.412 dbcsr_complete_redistribute 299 11.7 0.521 0.530 1.267 1.406 dbcsr_merge_single_wm 4278 16.6 0.127 0.128 1.333 1.339 integrate_v_core_rspace 11 7.9 0.120 0.121 1.289 1.290 multiply_cannon_metrocomm1 4278 15.6 0.011 0.011 1.249 1.278 cp_fm_cholesky_invert 13 10.8 1.225 1.225 1.225 1.225 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.073 1.211 mp_sum_d 3883 11.6 1.021 1.160 1.021 1.160 pw_scale 585 11.9 1.137 1.139 1.137 1.139 calculate_first_density_matrix 1 7.0 0.000 0.000 1.129 1.129 jit_kernel_multiply 12 15.1 1.005 1.071 1.005 1.071 dbcsr_sort_data 4278 17.6 0.930 0.933 0.930 0.933 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.903 0.903 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=890.362, 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=346.9229999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=143.669, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=121.066, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=119.509, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.295, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.9, 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 0.023 0.025 85.264 85.266 qs_energies 1 2.0 0.001 0.001 83.921 83.923 scf_env_do_scf 1 3.0 0.000 0.000 82.961 82.963 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 82.961 82.963 qs_scf_new_mos_kp 10 5.0 0.000 0.000 80.531 80.599 do_general_diag_kp 10 6.0 32.902 33.117 80.531 80.599 cp_cfm_geeig_local 15056 7.0 30.050 30.187 30.050 30.187 kpoint_density_transform 10 7.0 0.014 0.014 16.105 16.109 kpoint_density_transform_regul 10 8.0 0.145 0.151 16.074 16.074 kp_density_fft 10 9.0 1.764 1.769 12.688 12.689 k_grid_to_cell_fft 910 10.0 2.475 2.529 9.070 9.127 fft3d_s 28881 11.0 6.571 6.574 6.595 6.599 mp_alltoall_z11v 910 10.0 1.855 1.917 1.855 1.917 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.805 1.871 rebuild_ks_matrix 10 6.0 0.000 0.000 1.679 1.744 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.679 1.744 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=85.264, 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=11.410999999999987, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=32.902, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.05, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.571, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.475, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.855, 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 0.020 0.021 94.116 94.117 qs_energies 1 2.0 0.000 0.000 93.798 93.799 mp2_main 1 3.0 0.000 0.000 87.395 87.396 mp2_gpw_main 1 4.0 0.101 0.102 85.708 85.710 rpa_ri_compute_en 1 5.0 0.000 0.000 80.028 80.029 rpa_num_int 1 6.0 0.000 0.001 80.019 80.019 compute_mat_P_omega 1 7.0 0.001 0.002 64.660 64.662 compute_mat_P_omega_contract 10 8.0 8.305 8.393 64.397 64.410 dbt_total 2336 9.6 0.020 0.020 56.741 56.741 dbt_contract 787 11.0 0.405 0.406 37.183 37.184 dbt_tas_total 1149 12.2 0.118 0.121 35.609 35.609 dbt_tas_multiply 807 12.1 0.003 0.003 34.919 34.921 dbt_tas_dbm 807 14.1 0.005 0.006 27.554 27.554 dbm_multiply 807 16.1 26.458 26.992 26.458 26.992 compute_mat_P_omega_calc_M_occ 250 9.0 8.337 8.447 23.002 23.002 dbt_copy 1107 10.7 0.064 0.064 19.882 19.889 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.035 18.628 dbt_reshape 594 11.8 0.018 0.018 12.135 12.186 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 11.034 11.034 compute_QP_energies 1 7.0 0.000 0.000 9.906 9.906 compute_self_energy_cubic_gw 1 8.0 0.136 0.139 9.905 9.905 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.798 8.799 dbt_tas_reserve_blocks_index 2761 14.4 0.491 0.498 8.203 8.382 dbm_reserve_blocks 3129 15.3 7.996 8.170 7.996 8.170 dbt_tas_mm_2 251 15.0 0.003 0.003 7.496 7.496 dbt_reserve_blocks_index 1842 13.1 0.224 0.225 6.346 6.517 dbt_reserve_blocks_index_array 1784 12.2 0.007 0.008 6.147 6.303 scf_env_do_scf 1 3.0 0.000 0.000 5.858 5.858 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.858 5.858 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.568 5.568 contract_cubic_gw 21 9.0 0.000 0.000 5.317 5.317 exchange_matrix_buffers 595 12.8 1.658 1.693 4.579 4.582 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 4.436 4.457 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.383 4.415 dbt_tas_copy 511 11.5 2.468 2.525 4.370 4.414 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.306 4.330 multiply_cannon 30 9.1 0.008 0.009 4.198 4.227 multiply_cannon_loop 30 10.1 0.004 0.004 4.145 4.175 multiply_cannon_multrec 60 11.1 0.243 0.249 3.587 3.601 dbcsr_mm_accdrv_process 328 12.3 0.360 0.699 3.080 3.092 mp_waitall_1 1493 13.0 3.056 3.072 3.056 3.072 jit_kernel_multiply 17 11.4 2.714 3.066 2.714 3.066 qs_scf_new_mos 17 5.0 0.000 0.000 3.021 3.046 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.432 2.435 mp_sync 8688 11.6 2.062 2.427 2.062 2.427 dbt_reshape_reserve 594 12.8 0.004 0.004 2.404 2.409 convert_to_new_pgrid 2421 14.1 0.034 0.034 2.336 2.358 dbm_copy 1614 15.1 2.302 2.324 2.302 2.324 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.320 2.321 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.263 0.270 2.170 2.320 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.287 2.288 rebuild_ks_matrix 17 6.0 0.000 0.000 2.282 2.284 build_3c_integrals 5 6.0 1.457 1.492 2.051 2.202 dbt_split_copyback 70 10.6 0.866 0.881 2.129 2.138 dbt_reshape_unpack 594 12.8 1.944 1.974 1.944 1.974 dbt_tas_reserve_blocks_templat 551 12.6 0.062 0.064 1.961 1.973 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=94.116, 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=39.964, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.458, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_calc_M_occ", label="compute_mat_P_omega_calc_M_occ", y=8.337, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.305, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=7.996, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.056, 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 0.029 0.034 169.049 169.049 qs_forces 1 2.0 0.000 0.000 168.583 168.584 rebuild_ks_matrix 7 6.6 0.000 0.000 164.528 164.529 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 164.528 164.529 hfx_ks_matrix 7 8.6 0.000 0.000 160.892 160.894 dbt_total 849 11.0 0.009 0.009 104.264 104.264 hfx_ri_update_ks 7 9.6 0.000 0.000 90.469 90.470 hfx_ri_update_ks_Pmat 7 10.6 28.624 28.748 90.466 90.466 qs_energies 1 3.0 0.000 0.000 87.171 87.172 scf_env_do_scf 1 4.0 0.000 0.000 85.311 85.311 qs_ks_update_qs_env 8 6.0 0.000 0.000 83.168 83.169 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 81.363 81.364 hfx_ri_update_forces 1 7.0 1.398 1.404 70.420 70.422 dbt_contract 207 12.4 1.173 1.177 66.215 66.216 dbt_tas_total 369 13.4 0.087 0.088 63.245 63.245 dbt_tas_multiply 216 13.5 0.001 0.001 60.660 60.682 dbt_tas_dbm 216 15.5 0.002 0.002 46.520 46.521 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 45.808 45.808 dbm_multiply 216 17.5 44.038 44.045 44.038 44.045 hfx_ri_forces_Pmat_3c 1 8.0 4.854 4.867 43.157 43.295 init_scf_loop 2 5.0 0.000 0.000 39.502 39.502 dbt_copy 423 11.8 0.042 0.043 33.796 33.863 dbt_reshape 175 13.2 0.008 0.008 21.554 21.592 precalc_derivatives 1 8.0 1.973 1.975 21.274 21.274 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 19.465 19.465 dbt_tas_mm_2 91 16.5 0.001 0.001 19.129 19.129 dbt_tas_reserve_blocks_index 1170 15.4 1.430 1.435 15.474 15.697 dbm_reserve_blocks 1338 16.2 14.655 14.874 14.655 14.874 dbt_tas_mm_3T 77 17.1 0.000 0.000 14.656 14.838 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 14.303 14.303 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 12.874 12.874 dbt_reserve_blocks_index 736 14.4 0.499 0.499 12.350 12.447 dbt_reserve_blocks_index_array 706 13.4 0.005 0.005 12.071 12.173 build_3c_derivatives 3 9.0 2.105 2.114 11.194 11.197 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.672 10.678 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 7.321 7.321 dbt_tas_copy 248 12.5 3.725 3.772 7.116 7.193 mp_sync 2901 12.8 6.044 6.128 6.044 6.128 dbt_reshape_reserve 175 14.2 0.002 0.002 5.501 5.555 exchange_matrix_buffers 175 14.2 2.478 2.513 5.304 5.317 dbt_reshape_pack_perm 131 14.2 5.301 5.309 5.301 5.309 dbt_tas_replicate 168 15.1 2.312 2.369 5.285 5.309 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 4.973 4.973 dbt_crop 219 13.5 3.453 3.496 4.951 4.953 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.309 4.310 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.189 4.194 mp_waitall_2 672 17.2 4.179 4.184 4.179 4.184 dbt_reshape_unpack 175 14.2 3.971 3.981 3.971 3.981 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.596 3.627 dbt_tas_reserve_blocks_templat 266 13.6 0.099 0.099 3.438 3.562 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=169.049, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=70.38700000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=44.038, 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=28.624, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=14.655, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=6.044, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape_pack_perm", label="dbt_reshape_pack_perm", y=5.301, 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 0.013 100.200 100.202 qs_energies 1 2.0 0.000 0.000 100.015 100.016 mp2_main 1 3.0 0.000 0.000 93.204 93.205 mp2_gpw_main 1 4.0 0.001 0.001 92.743 92.744 mp2_ri_gpw_compute_in 1 5.0 0.544 0.546 48.901 48.912 mp2_ri_gpw_compute_en 1 5.0 0.096 0.097 43.783 43.793 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.826 12.886 41.217 41.217 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 41.038 41.051 dbcsr_multiply_generic 2666 8.0 0.148 0.151 21.761 21.989 ao_to_mo_and_store_B_mult_1 1328 7.0 0.013 0.013 20.901 21.128 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.716 0.721 16.452 16.497 local_gemm 1040 8.0 15.736 15.785 15.736 15.785 mp2_eri_3c_integrate_gpw 1328 7.0 0.017 0.017 15.273 15.488 make_m2s 5332 9.0 0.051 0.051 12.305 12.535 make_images 5332 10.0 2.167 2.168 12.126 12.358 multiply_cannon 2666 9.0 0.378 0.384 8.816 9.272 make_images_data 5332 11.0 0.063 0.064 8.300 8.514 hybrid_alltoall_any 5332 12.0 8.114 8.325 8.139 8.351 multiply_cannon_loop 2666 10.0 0.189 0.191 7.691 8.086 fft_wrap_pw1pw2 26668 10.4 0.134 0.136 7.609 7.666 integrate_v_rspace 1338 8.0 0.595 0.596 7.322 7.372 get_2c_integrals 1 6.0 0.004 0.004 7.311 7.318 collocate_function 1328 8.0 4.729 4.817 6.799 6.945 compute_2c_integrals 1 7.0 0.008 0.008 6.770 6.770 compute_2c_integrals_loop_lm 1 8.0 0.021 0.021 6.584 6.601 mp2_eri_2c_integrate_gpw 1 9.0 1.912 1.916 6.564 6.580 mp2_ri_gpw_compute_en_comm 221 7.0 1.018 1.028 5.821 5.957 scf_env_do_scf 1 3.0 0.000 0.000 5.938 5.939 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 5.938 5.939 grid_integrate_task_list 1338 9.0 5.442 5.484 5.442 5.484 mp2_ri_gpw_compute_en_ener 1040 7.0 4.957 4.981 4.957 4.981 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.185 3.190 4.628 4.632 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.021 4.422 4.482 multiply_cannon_multrec 2676 11.0 2.048 2.325 4.052 4.324 qs_scf_new_mos 10 5.0 0.000 0.000 4.290 4.295 mp_sendrecv_dm3 442 8.0 3.785 3.914 3.785 3.914 pw_gpu_r3dc1d_3d 13282 12.2 3.791 3.829 3.791 3.829 eigensolver 11 5.8 0.001 0.001 3.219 3.222 potential_pw2rs 2666 10.0 0.093 0.093 2.629 2.659 pw_gpu_c1dr3d_3d 13280 12.7 2.630 2.649 2.630 2.649 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.568 2.568 cp_fm_diag_elpa_base 11 7.8 2.486 2.503 2.566 2.566 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.019 2.274 2.278 collocate_single_gaussian 1328 10.0 0.087 0.088 2.226 2.254 replicate_iaK_2intgroup 1 6.0 2.053 2.054 2.191 2.192 fill_local_i_aL 884 7.5 2.178 2.189 2.178 2.189 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.105 2.126 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=100.2, 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=53.125, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.736, 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=12.826, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.114, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.442, 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=4.957, 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 0.103 0.104 175.433 175.434 qs_energies 1 2.0 0.000 0.000 174.346 174.346 scf_env_do_scf 1 3.0 0.000 0.000 161.379 161.379 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 161.379 161.379 qs_ks_update_qs_env 15 5.0 0.000 0.000 83.493 83.544 rebuild_ks_matrix 15 6.0 0.000 0.000 83.370 83.421 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 83.370 83.421 fft_wrap_pw1pw2 1071 10.6 0.027 0.028 52.727 52.737 qs_scf_new_mos 15 5.0 0.001 0.001 48.867 48.923 eigensolver 15 6.0 0.002 0.002 43.954 44.033 qs_vxc_create 15 8.0 0.165 0.174 40.981 40.982 sum_up_and_integrate 15 8.0 0.001 0.001 40.894 40.948 integrate_v_rspace 15 9.0 0.030 0.030 40.868 40.922 grid_integrate_task_list 15 10.0 33.706 33.757 33.706 33.757 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.673 28.674 calculate_rho_elec 16 6.0 0.174 0.175 28.673 28.673 cp_fm_diag_elpa 15 7.0 0.000 0.000 26.858 26.863 cp_fm_diag_elpa_base 15 8.0 25.085 25.651 26.853 26.853 fft_wrap_pw1pw2_150 735 11.9 0.004 0.005 26.732 26.756 calculate_vxc_nlvdw 15 9.0 1.041 1.058 26.580 26.581 pw_gpu_c1dr3d_3d_ps 555 12.7 5.500 5.540 26.393 26.404 pw_gpu_r3dc1d_3d_ps 516 12.6 6.156 6.222 26.302 26.302 grid_collocate_task_list 16 7.0 17.255 17.266 17.255 17.266 cp_fm_cholesky_restore 45 7.0 15.257 15.974 15.257 15.974 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.328 14.343 vdW_theta_forward 15 10.0 0.578 0.583 11.849 11.869 density_rs2pw 16 7.0 0.001 0.001 11.222 11.230 vdW_theta_inverse 15 10.0 0.389 0.390 9.624 9.624 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.539 9.539 mp_alltoall_z22v 1071 14.6 9.112 9.181 9.112 9.181 pw_gpu_ffc 555 13.7 8.580 8.599 8.580 8.599 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.338 8.346 pw_gpu_cff 516 13.6 8.254 8.278 8.254 8.278 xc_vxc_pw_create 15 9.0 0.174 0.175 7.680 7.681 potential_pw2rs 15 10.0 0.007 0.007 7.132 7.135 pw_gpu_fg 516 13.6 6.597 6.622 6.597 6.622 pw_gpu_sf 555 13.7 6.605 6.610 6.605 6.610 x_to_yz 555 13.7 0.924 0.928 5.676 5.719 yz_to_x 516 13.6 0.880 0.884 5.240 5.257 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.219 5.219 xc_pw_derive 90 11.0 0.001 0.001 4.970 4.986 prepare_nlvdw_density 15 9.0 0.065 0.066 4.887 4.888 cp_fm_uplo_to_full 30 8.0 3.604 4.804 3.604 4.804 build_core_ppnl 1 5.0 4.784 4.789 4.784 4.789 xc_rho_set_and_dset_create 15 10.0 0.125 0.128 4.154 4.164 calculate_dm_sparse 15 6.0 0.029 0.029 3.477 3.564 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.499 3.521 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=175.433, 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=75.01799999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.706, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.085, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.255, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.257, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.112, 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 1.992 2.077 154.324 154.325 qs_energies 1 2.0 0.000 0.000 152.158 152.158 ls_scf 1 3.0 0.000 0.000 144.919 144.920 ls_scf_main 1 4.0 0.000 0.001 133.862 133.862 density_matrix_trs4 5 5.0 0.003 0.003 105.653 105.666 dbcsr_multiply_generic 95 6.2 0.157 0.158 93.995 94.010 multiply_cannon 95 7.2 1.906 2.251 65.926 66.085 multiply_cannon_loop 95 8.2 0.170 0.172 55.403 55.537 multiply_cannon_multrec 190 9.2 41.716 41.739 46.855 46.946 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.384 26.390 make_m2s 190 7.2 0.015 0.015 23.706 23.725 make_images 190 8.2 5.175 5.386 23.186 23.207 matrix_ls_to_qs 5 6.0 0.000 0.000 17.437 17.473 dbcsr_complete_redistribute 11 7.5 10.697 10.704 15.059 15.086 matrix_decluster 5 7.0 0.000 0.000 13.757 13.789 arnoldi_extremal 6 6.2 0.000 0.000 10.979 10.980 arnoldi_normal_ev 6 7.2 0.005 0.005 10.979 10.980 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.721 10.764 build_subspace 12 8.2 0.030 0.031 10.756 10.757 rebuild_ks_matrix 6 7.2 0.000 0.000 10.482 10.484 build_dftb_ks_matrix 6 8.2 0.000 0.000 10.482 10.484 build_dftb_coulomb 6 9.2 0.779 0.791 10.192 10.194 make_images_data 190 9.2 0.005 0.005 9.821 9.976 dbcsr_matrix_vector_mult 310 9.0 0.070 0.070 9.700 9.768 hybrid_alltoall_any 201 10.0 6.532 6.622 9.456 9.612 ls_scf_init_scf 1 4.0 0.000 0.000 9.405 9.406 dbcsr_matrix_vector_mult_local 310 10.0 9.200 9.267 9.204 9.271 tb_ewald_overlap 6 10.2 9.094 9.231 9.094 9.231 calculate_norms 380 9.2 7.733 7.806 7.733 7.806 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.596 7.598 dbcsr_finalize 277 7.6 0.102 0.103 7.442 7.589 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.179 7.180 dbcsr_merge_all 247 8.6 1.378 1.506 6.845 6.990 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.885 6.886 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.498 6.633 build_neighbor_lists_sab_tbe 1 5.0 6.314 6.445 6.314 6.445 dbcsr_special_finalize 285 9.2 0.005 0.005 4.675 4.697 dbcsr_copy 443 8.0 0.952 0.953 4.643 4.647 setup_rec_index_2d 190 8.2 4.603 4.603 4.603 4.603 dbcsr_sort_indices 643 10.1 4.431 4.459 4.431 4.459 dbcsr_data_new 3509 9.3 3.988 4.393 3.988 4.393 dbcsr_add_d 130 6.0 0.001 0.001 4.197 4.324 dbcsr_add_anytype 130 7.0 1.784 1.787 4.197 4.324 dbcsr_mm_accdrv_process 8119 10.0 0.424 0.488 4.052 4.108 dbcsr_copy_into_existing 5 8.0 3.679 3.683 3.679 3.683 dbcsr_mm_accdrv_process_sort 8119 11.0 3.574 3.620 3.574 3.620 tree_to_linear_d 11 10.5 3.534 3.560 3.534 3.560 mp_waitall_1 2666 10.6 3.508 3.538 3.508 3.538 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.099 3.424 dbcsr_mm_csr_init 95 9.2 0.005 0.005 3.099 3.424 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.071 3.396 dbcsr_mm_accdrv_init 95 11.2 0.262 0.331 3.071 3.396 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=154.324, 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=75.88400000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=41.716, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.697, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.2, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.094, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.733, 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 46.886 46.886 lib_test 1 2.0 0.000 0.000 46.877 46.878 dbcsr_run_tests 3 3.0 0.000 0.000 46.876 46.878 test_multiplies_multiproc 3 4.0 0.001 0.001 36.347 36.387 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.059 28.062 multiply_cannon 9 6.0 0.099 0.179 18.232 18.710 multiply_cannon_loop 9 7.0 0.003 0.003 17.011 17.496 multiply_cannon_multrec 18 8.0 8.972 9.451 15.713 16.194 dbcsr_make_random_matrix 9 4.0 7.249 7.257 10.402 10.437 dbcsr_finalize 27 5.7 0.001 0.001 7.188 7.235 dbcsr_merge_all 18 6.5 3.562 3.579 7.074 7.122 dbcsr_mm_accdrv_process 8199 9.0 1.039 1.151 6.513 6.517 dbcsr_redistribute 9 5.0 3.510 3.515 5.862 5.864 make_m2s 18 6.0 0.001 0.001 5.032 5.044 make_images 18 7.0 0.369 0.372 4.998 5.011 dbcsr_mm_accdrv_process_sort 8199 10.0 4.436 4.448 4.436 4.448 make_images_data 18 8.0 0.001 0.001 2.954 2.957 hybrid_alltoall_any 18 9.0 2.437 2.442 2.905 2.910 mp_alltoall_d11v 27 6.0 2.089 2.090 2.089 2.090 tree_to_linear_d 9 7.0 1.794 1.817 1.794 1.817 dbcsr_data_copy_aa2 18 7.5 1.588 1.593 1.588 1.593 dbcsr_data_release 507 7.7 1.347 1.349 1.347 1.349 jit_kernel_multiply 6 10.0 1.038 1.158 1.038 1.158 dbcsr_checksum 6 5.0 0.986 0.994 0.997 0.997 mp_sum_l 63 4.8 0.518 0.983 0.518 0.983 dbcsr_data_new 354 7.4 0.902 0.983 0.902 0.983 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.518 0.983 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=46.886, 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=19.157000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=8.972, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.249, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.436, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.562, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.51, 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 0.042 0.044 198.167 198.169 qs_mol_dyn_low 1 2.0 0.004 0.004 196.674 196.710 qs_forces 6 3.8 0.001 0.001 125.889 125.891 qs_energies 6 4.8 0.001 0.001 118.684 118.685 scf_env_do_scf 6 5.8 0.000 0.000 112.156 112.158 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 105.248 105.249 velocity_verlet 5 3.0 0.003 0.003 93.151 93.196 rebuild_ks_matrix 119 8.1 0.000 0.000 86.638 86.641 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 86.638 86.640 qs_ks_update_qs_env 119 7.3 0.001 0.001 81.715 81.717 fft_wrap_pw1pw2 2059 12.4 0.040 0.041 68.552 68.601 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.008 65.745 65.819 qs_vxc_create 119 10.1 0.002 0.002 54.676 54.677 xc_vxc_pw_create 119 11.1 1.453 1.458 54.674 54.675 xc_pw_derive 714 13.1 0.008 0.008 38.346 38.394 qmmm_el_coupling 6 3.8 0.000 0.000 36.955 36.977 qmmm_elec_with_gaussian 6 4.8 0.034 0.034 36.950 36.971 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.446 10.537 36.904 36.915 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 35.186 35.240 pw_gpu_r3dc1d_3d_ps 964 14.0 9.472 9.547 31.596 31.635 qmmm_forces 6 3.8 0.001 0.001 31.143 31.144 qmmm_forces_with_gaussian 6 4.8 0.047 0.047 30.247 30.668 qmmm_elec_gaussian_low_G 6 6.8 30.509 30.569 30.509 30.569 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 28.867 29.290 xc_rho_set_and_dset_create 119 12.1 2.373 2.388 27.262 27.293 xc_pw_divergence 119 12.1 0.004 0.004 25.573 25.609 qmmm_forces_gaussian_low_G 6 6.8 24.052 24.446 24.052 24.446 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.000 23.219 calculate_rho_elec 119 8.3 1.056 1.057 22.999 23.219 mp_alltoall_z22v 2059 16.4 17.250 17.488 17.250 17.488 density_rs2pw 119 9.3 0.006 0.006 16.829 17.044 sum_up_and_integrate 119 10.1 0.004 0.004 16.050 16.051 integrate_v_rspace 119 11.1 0.018 0.019 15.872 15.873 x_to_yz 1095 15.8 2.269 2.273 11.670 11.764 dbcsr_multiply_generic 2616 12.3 0.091 0.092 10.698 10.874 potential_pw2rs 119 12.1 0.032 0.033 10.157 10.157 yz_to_x 964 15.0 1.741 1.753 9.589 9.718 multiply_cannon 2616 13.3 0.206 0.208 9.164 9.420 qs_ks_ddapc 119 10.1 0.002 0.002 8.991 9.015 multiply_cannon_loop 2616 14.3 0.243 0.243 8.704 8.957 pw_gpu_sf 1095 15.8 8.465 8.475 8.465 8.475 pw_gpu_fg 964 15.0 7.541 7.562 7.541 7.562 qs_scf_new_mos 113 7.2 0.001 0.001 7.018 7.020 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.017 7.019 init_scf_loop 6 6.8 0.000 0.000 6.905 6.906 ot_scf_mini 113 9.2 0.002 0.002 6.735 6.738 multiply_cannon_multrec 5232 15.3 3.112 3.153 6.391 6.428 pw_gpu_ffc 1095 15.8 6.305 6.322 6.305 6.322 grid_integrate_task_list 119 12.1 5.696 5.697 5.696 5.697 grid_collocate_task_list 119 9.3 5.081 5.083 5.081 5.083 xc_functional_eval 238 13.1 0.002 0.003 4.999 5.022 pw_gpu_cff 964 15.0 4.929 4.964 4.929 4.964 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.955 4.955 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.814 4.844 qmmm_forces_with_gaussian_LG 6 7.8 4.814 4.844 4.814 4.844 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.677 4.683 qmmm_elec_with_gaussian_LG 6 7.8 4.677 4.683 4.677 4.683 pw_poisson_solve 125 9.9 0.003 0.003 4.648 4.651 ot_mini 113 10.2 0.001 0.001 4.548 4.550 init_scf_run 6 5.8 0.000 0.000 4.323 4.323 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.322 4.322 pw_derive 1089 13.4 3.990 3.994 3.990 3.994 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=198.167, 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=106.438, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=30.509, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=24.052, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.25, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.446, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.472, yerr=0.0 Summary: Performance test took 39 minutes. Status: OK ---> Removed intermediate container 59c3c610d231 ---> 14263c81876f Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 4a0e8e1581b4 ---> Removed intermediate container 4a0e8e1581b4 ---> 6253ec26f642 Step 47/47 : ENTRYPOINT [] ---> Running in bd9fc55aca2d ---> Removed intermediate container bd9fc55aca2d ---> 5f7a90e9f55b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 5f7a90e9f55b 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: 2026-10-28 01:07:58+00:00