StartDate: 2026-10-24 00:06:49+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 62906da87cd0e92000c341d4500e1ed4a5a6af9c CommitTime: 2026-10-24 02:00:00 +0800 CommitAuthor: Hans Pabst CommitSubject: Compress HFX caches at a width per group (#6352) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=62906da87cd0e92000c341d4500e1ed4a5a6af9c 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 490.6MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 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 ---> f99378f28fd6 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> d9c00dcad6cc Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> e11a959390ba Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> a62d52e69e0a Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 491907bff8cc Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> cbe11f4c1d08 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 316c7a06471c Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 40c6faf57ad3 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 43ca26443675 Step 34/47 : COPY ./src ./src ---> 8fd2b13244b5 Step 35/47 : COPY ./data ./data ---> bf9fb0c2a26d Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 3ddceeff39c9 Step 37/47 : COPY ./cmake ./cmake ---> f23bc217be23 Step 38/47 : COPY ./CMakeLists.txt . ---> 6201769e02ec Step 39/47 : COPY ./CMakePresets.json . ---> 4c87c566c106 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 6ecd73942405 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1d47a071380a ==================== 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 (11.5s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1d47a071380a ---> 074344be1ff9 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 55916ebbda43 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 3ce1a760a44b Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 96a70eb75c5e Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0ef5eab41909 ============== 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 0.033 105.843 105.846 qs_mol_dyn_low 1 2.0 0.004 0.004 105.382 105.382 qs_forces 11 3.9 0.002 0.002 105.334 105.336 qs_energies 11 4.9 0.001 0.001 92.240 92.242 scf_env_do_scf 11 5.9 0.001 0.001 76.492 76.494 velocity_verlet 10 3.0 0.001 0.002 65.863 65.882 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 64.645 64.647 rebuild_ks_matrix 119 8.3 0.001 0.001 27.951 27.953 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.951 27.953 dbcsr_multiply_generic 2319 12.5 0.149 0.151 26.586 26.677 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.430 25.431 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.629 22.635 calculate_rho_elec 119 8.7 0.909 0.915 22.628 22.634 qs_scf_new_mos 108 7.5 0.001 0.001 21.646 21.647 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.645 21.646 ot_scf_mini 108 9.5 0.003 0.003 19.559 19.560 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.404 17.454 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.007 15.064 sum_up_and_integrate 119 10.3 0.005 0.005 14.645 14.730 integrate_v_rspace 119 11.3 0.218 0.220 14.540 14.625 multiply_cannon 2319 13.5 0.352 0.359 13.367 13.367 multiply_cannon_loop 2319 14.5 0.280 0.284 12.243 12.271 init_scf_loop 11 6.9 0.001 0.001 11.785 11.785 make_m2s 4638 13.5 0.046 0.046 11.430 11.456 density_rs2pw 119 9.7 0.008 0.008 11.275 11.374 make_images 4638 14.5 1.187 1.188 11.246 11.272 ot_mini 108 10.5 0.001 0.001 11.250 11.252 grid_collocate_task_list 119 9.7 10.408 10.479 10.408 10.479 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.834 9.986 pw_gpu_r3dc1d_3d_ps 606 13.1 2.434 2.462 8.966 8.979 prepare_preconditioner 11 7.9 0.000 0.000 8.467 8.470 make_preconditioner 11 8.9 0.000 0.000 8.467 8.470 pw_gpu_c1dr3d_3d_ps 595 14.2 2.289 2.321 8.409 8.447 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.104 8.104 grid_integrate_task_list 119 12.3 7.608 7.694 7.608 7.694 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.335 7.610 qs_ot_get_derivative 108 11.5 0.002 0.002 7.175 7.175 init_scf_run 11 5.9 0.000 0.000 6.969 6.970 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.969 6.969 potential_pw2rs 119 12.3 0.037 0.038 6.714 6.715 make_images_data 4638 15.5 0.057 0.057 6.645 6.670 multiply_cannon_multrec 4638 15.5 2.173 2.198 6.606 6.626 hybrid_alltoall_any 4638 16.5 4.955 5.005 6.411 6.436 build_core_ppl_forces 11 5.9 5.281 5.399 5.281 5.399 mp_alltoall_z22v 1201 15.6 4.432 4.529 4.432 4.529 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.311 4.353 wfi_extrapolate 11 7.9 0.001 0.001 4.096 4.096 ot_diis_step 108 11.5 0.005 0.006 4.052 4.052 dbcsr_mm_accdrv_process 9638 16.2 0.491 0.635 3.970 3.996 mp_waitall_1 65419 16.9 3.816 3.823 3.816 3.823 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.820 3.820 apply_single 119 13.6 0.001 0.001 3.819 3.820 qs_ot_get_p 119 10.4 0.001 0.001 3.633 3.635 calculate_dm_sparse 119 9.5 0.001 0.001 3.537 3.538 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.399 3.493 copy_dbcsr_to_fm 153 11.3 0.140 0.141 3.426 3.428 multiply_cannon_sync_h2d 4638 15.5 3.101 3.112 3.101 3.112 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.100 3.100 transfer_dbcsr_to_fm 11 10.9 0.024 0.025 3.006 3.008 jit_kernel_multiply 13 16.0 2.858 2.975 2.858 2.975 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.954 2.954 transfer_rs2pw 487 10.6 0.008 0.009 2.670 2.793 yz_to_x 606 14.1 0.474 0.477 2.738 2.786 pw_poisson_solve 119 10.3 0.003 0.003 2.777 2.778 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.742 2.742 x_to_yz 595 15.2 0.515 0.519 2.683 2.725 build_kinetic_matrix_low 22 6.9 2.563 2.592 2.671 2.703 dbcsr_to_fm_plan_create 11 12.9 2.456 2.514 2.682 2.684 qs_create_task_list 11 7.9 0.000 0.000 2.525 2.575 generate_qs_task_list 11 8.9 1.206 1.216 2.525 2.574 cp_fm_cholesky_invert 11 10.9 2.425 2.425 2.425 2.425 calculate_first_density_matrix 1 7.0 0.000 0.000 2.411 2.411 qs_ot_p2m_diag 50 11.0 0.089 0.090 2.367 2.369 transfer_rs2pw_140 130 11.5 1.579 1.600 2.214 2.350 pw_gpu_fg 606 14.1 2.329 2.341 2.329 2.341 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.283 2.284 dbcsr_complete_redistribute 318 12.2 0.768 0.777 1.915 2.188 dbcsr_special_finalize 6957 15.5 0.040 0.041 2.175 2.181 build_core_ppl 11 7.9 2.096 2.125 2.096 2.125 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.843, 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=73.159, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.408, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.608, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.281, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.955, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.432, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 98.766 98.766 qs_mol_dyn_low 1 2.0 0.005 0.005 98.300 98.303 qs_forces 11 3.9 0.002 0.002 98.249 98.249 qs_energies 11 4.9 0.001 0.001 84.962 84.966 scf_env_do_scf 11 5.9 0.001 0.001 68.249 68.250 velocity_verlet 10 3.0 0.002 0.002 63.396 63.415 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.001 56.001 rebuild_ks_matrix 107 8.3 0.001 0.001 25.709 25.710 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.023 25.709 25.710 dbcsr_multiply_generic 1999 12.5 0.131 0.131 24.826 24.879 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.046 23.048 qs_scf_new_mos 96 7.5 0.001 0.001 19.687 19.703 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.686 19.702 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.154 18.157 calculate_rho_elec 107 8.7 0.818 0.819 18.153 18.156 ot_scf_mini 96 9.5 0.003 0.003 17.849 17.851 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.866 15.895 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.644 13.699 sum_up_and_integrate 107 10.3 0.004 0.004 13.583 13.611 integrate_v_rspace 107 11.3 0.200 0.200 13.490 13.518 multiply_cannon 1999 13.5 0.307 0.309 12.328 12.511 init_scf_loop 11 6.9 0.001 0.001 12.185 12.186 multiply_cannon_loop 1999 14.5 0.243 0.246 11.159 11.175 make_m2s 3998 13.5 0.039 0.040 10.910 11.115 make_images 3998 14.5 1.153 1.260 10.747 10.953 density_rs2pw 107 9.7 0.007 0.007 10.297 10.411 ot_mini 96 10.5 0.001 0.001 10.269 10.271 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.888 10.097 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.279 9.279 prepare_preconditioner 11 7.9 0.000 0.000 8.756 8.764 make_preconditioner 11 8.9 0.000 0.000 8.756 8.764 pw_gpu_r3dc1d_3d_ps 546 13.1 2.265 2.345 8.226 8.232 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.525 7.789 pw_gpu_c1dr3d_3d_ps 535 14.2 2.068 2.086 7.613 7.638 grid_integrate_task_list 107 12.3 7.241 7.269 7.241 7.269 grid_collocate_task_list 107 9.7 7.006 7.095 7.006 7.095 init_scf_run 11 5.9 0.000 0.000 6.765 6.765 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.765 6.765 make_images_data 3998 15.5 0.050 0.050 6.398 6.420 qs_ot_get_derivative 96 11.5 0.001 0.001 6.411 6.413 hybrid_alltoall_any 3998 16.5 4.625 4.795 6.190 6.213 multiply_cannon_multrec 3998 15.5 1.874 1.944 6.149 6.192 potential_pw2rs 107 12.3 0.033 0.033 6.048 6.049 build_core_ppl_forces 11 5.9 5.324 5.507 5.324 5.507 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.518 4.631 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.333 4.400 mp_alltoall_z22v 1081 15.6 4.063 4.175 4.063 4.175 dbcsr_mm_accdrv_process 8494 16.1 0.451 0.602 3.901 3.927 wfi_extrapolate 11 7.9 0.001 0.001 3.847 3.847 ot_diis_step 96 11.5 0.005 0.005 3.840 3.840 mp_waitall_1 56411 16.9 3.649 3.812 3.649 3.812 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.755 3.756 apply_single 107 13.6 0.001 0.001 3.754 3.756 qs_create_task_list 11 7.9 0.000 0.000 3.600 3.645 generate_qs_task_list 11 8.9 1.535 1.619 3.600 3.645 copy_dbcsr_to_fm 147 11.2 0.154 0.171 3.538 3.555 calculate_dm_sparse 107 9.5 0.001 0.001 3.310 3.330 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.185 3.186 qs_ot_get_p 107 10.4 0.001 0.001 3.180 3.183 transfer_dbcsr_to_fm 11 10.9 0.043 0.058 3.144 3.175 jit_kernel_multiply 13 16.0 2.891 3.017 2.891 3.017 multiply_cannon_sync_h2d 3998 15.5 2.789 2.834 2.789 2.834 dbcsr_to_fm_plan_create 11 12.9 2.483 2.597 2.757 2.783 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.750 2.750 build_kinetic_matrix_low 22 6.9 2.578 2.589 2.683 2.693 transfer_rs2pw 439 10.6 0.008 0.008 2.467 2.632 yz_to_x 546 14.1 0.431 0.434 2.530 2.623 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.572 2.572 pw_poisson_solve 107 10.3 0.003 0.003 2.512 2.513 calculate_first_density_matrix 1 7.0 0.000 0.000 2.474 2.474 x_to_yz 535 15.2 0.460 0.461 2.424 2.437 cp_fm_cholesky_invert 11 10.9 2.408 2.408 2.408 2.408 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.289 2.291 dbcsr_complete_redistribute 306 12.1 0.789 0.789 2.014 2.269 transfer_rs2pw_140 118 11.5 1.429 1.433 2.061 2.227 build_core_ppl 11 7.9 2.115 2.167 2.115 2.167 pw_gpu_fg 546 14.1 2.090 2.096 2.090 2.096 qs_ot_p2m_diag 44 11.0 0.079 0.079 2.078 2.078 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.802 2.063 build_overlap_matrix_low 22 6.9 1.913 1.927 2.010 2.022 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.766, 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=70.507, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.241, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.006, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.324, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.625, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.063, 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 0.045 0.047 245.884 245.885 qs_mol_dyn_low 1 2.0 0.004 0.005 245.136 245.138 qs_forces 11 3.9 0.002 0.002 245.083 245.084 qs_energies 11 4.9 0.001 0.001 210.410 210.411 velocity_verlet 10 3.0 0.002 0.002 193.360 193.380 scf_env_do_scf 11 5.9 0.001 0.002 188.819 188.819 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 164.256 164.257 rebuild_ks_matrix 117 8.5 0.001 0.001 122.806 122.807 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 122.806 122.806 qs_ks_update_qs_env 120 7.8 0.001 0.001 108.788 108.789 fft_wrap_pw1pw2 2000 12.9 0.045 0.046 72.303 72.337 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 68.588 68.638 qs_vxc_create 117 10.5 0.002 0.002 63.046 63.073 xc_vxc_pw_create 117 11.5 1.518 1.519 63.044 63.071 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.480 62.492 calculate_rho_elec 117 8.9 1.276 1.276 62.479 62.492 sum_up_and_integrate 117 10.5 0.005 0.005 44.994 45.094 integrate_v_rspace 117 11.5 0.139 0.139 44.791 44.891 grid_collocate_task_list 117 9.9 42.110 42.219 42.110 42.219 xc_pw_derive 702 13.5 0.009 0.010 40.300 40.303 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.748 10.750 38.579 38.583 xc_rho_set_and_dset_create 117 12.5 0.943 0.950 34.278 34.323 pw_gpu_r3dc1d_3d_ps 947 14.5 9.728 9.735 33.667 33.698 grid_integrate_task_list 117 12.5 33.396 33.492 33.396 33.492 xc_pw_divergence 117 12.5 0.005 0.006 26.845 26.860 init_scf_loop 14 6.8 0.001 0.001 24.513 24.513 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.982 20.220 mp_alltoall_z22v 2000 16.9 19.134 19.187 19.134 19.187 density_rs2pw 117 9.9 0.008 0.008 19.060 19.179 dbcsr_multiply_generic 2077 12.5 0.143 0.143 18.764 18.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.442 14.442 qs_scf_new_mos 106 7.8 0.001 0.001 13.712 13.719 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.711 13.718 x_to_yz 1053 16.2 2.659 2.664 12.877 12.951 xc_functional_eval 117 13.5 0.002 0.002 12.449 12.469 pbe_lda_eval 117 14.5 12.447 12.467 12.447 12.467 ot_scf_mini 106 9.8 0.003 0.003 12.234 12.236 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.987 11.988 potential_pw2rs 117 12.5 0.059 0.059 11.256 11.259 build_core_ppl_forces 11 5.9 11.015 11.225 11.015 11.225 yz_to_x 947 15.5 1.862 1.865 10.778 10.792 multiply_cannon 2077 13.5 0.312 0.312 9.391 9.407 prepare_preconditioner 14 7.8 0.000 0.000 9.293 9.296 make_preconditioner 14 8.8 0.000 0.000 9.293 9.296 init_scf_run 11 5.9 0.000 0.000 9.112 9.112 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.112 9.112 pw_gpu_sf 1053 16.2 8.603 8.642 8.603 8.642 multiply_cannon_loop 2077 14.5 0.247 0.248 8.357 8.366 pw_gpu_fg 947 15.5 8.263 8.289 8.263 8.289 make_m2s 4154 13.5 0.042 0.042 7.764 7.773 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.693 7.756 make_images 4154 14.5 1.029 1.036 7.583 7.591 ot_mini 106 10.8 0.001 0.001 7.350 7.351 wfi_extrapolate 11 7.9 0.001 0.001 7.099 7.099 pw_gpu_ffc 1053 16.2 6.332 6.369 6.332 6.369 build_kinetic_matrix_low 22 6.9 5.953 5.959 6.045 6.051 build_overlap_matrix_low 22 6.9 5.355 5.366 5.443 5.454 pw_poisson_solve 117 10.5 0.003 0.003 4.861 4.865 pw_gpu_cff 947 15.5 4.834 4.834 4.834 4.834 qs_ot_get_derivative 106 11.8 0.002 0.002 4.761 4.762 transfer_rs2pw 479 10.8 0.009 0.010 4.427 4.612 make_full_single_inverse 14 9.8 0.002 0.002 4.486 4.486 multiply_cannon_multrec 4154 15.5 1.787 1.806 4.368 4.386 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.197 4.349 pw_derive 1053 13.8 4.162 4.174 4.162 4.174 make_images_data 4154 15.5 0.054 0.055 4.071 4.082 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.896 3.914 transfer_rs2pw_200 128 11.7 2.617 2.620 3.687 3.870 hybrid_alltoall_any 4154 16.5 2.822 2.834 3.841 3.853 mp_waitall_1 58635 17.0 3.519 3.546 3.519 3.546 build_core_ppl 11 7.9 3.462 3.530 3.462 3.530 transfer_pw2rs 479 13.4 0.006 0.007 3.126 3.127 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.857 2.859 pw_copy 1755 13.0 2.820 2.821 2.820 2.821 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.809 2.811 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.698 2.716 gev_build_subspace 23 11.5 0.010 0.010 2.644 2.645 qs_create_task_list 11 7.9 0.000 0.000 2.536 2.580 generate_qs_task_list 11 8.9 1.409 1.418 2.536 2.579 ot_diis_step 106 11.8 0.005 0.005 2.571 2.571 transfer_pw2rs_200 128 14.1 1.616 1.628 2.502 2.503 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.411 2.415 2.416 2.421 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.409 2.412 apply_single 120 13.8 0.001 0.001 2.409 2.412 dbcsr_mm_accdrv_process 9444 16.2 0.921 1.052 2.297 2.298 pw_poisson_set 118 11.5 0.005 0.005 2.206 2.210 calculate_dm_sparse 117 9.7 0.001 0.001 2.204 2.210 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.198 2.198 copy_dbcsr_to_fm 143 10.8 0.086 0.087 2.112 2.116 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.919 1.924 pw_integral_ab_c1d_c1d_gs 117 11.5 1.852 1.855 1.876 1.878 multiply_cannon_sync_h2d 4154 15.5 1.837 1.847 1.837 1.847 qs_ot_get_p 120 10.5 0.001 0.001 1.776 1.779 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.739 1.740 pw_axpy 1170 12.0 1.642 1.646 1.642 1.646 dbcsr_special_finalize 6231 15.5 0.033 0.033 1.555 1.558 dbcsr_to_fm_plan_create 14 12.8 1.432 1.448 1.555 1.556 dbcsr_complete_redistribute 309 11.8 0.565 0.583 1.398 1.548 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.486 1.490 mp_sendrecv_dv 479 12.8 1.303 1.486 1.303 1.486 dbcsr_merge_single_wm 4154 16.5 0.134 0.137 1.441 1.445 cp_fm_cholesky_invert 14 10.8 1.374 1.374 1.374 1.374 calculate_rho_core 11 7.9 0.165 0.167 1.300 1.363 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.195 1.348 multiply_cannon_metrocomm1 4154 15.5 0.012 0.012 1.312 1.324 calculate_first_density_matrix 1 7.0 0.000 0.000 1.197 1.197 dbcsr_sort_data 4154 17.5 1.011 1.011 1.011 1.011 jit_kernel_multiply 10 15.0 0.847 0.978 0.847 0.978 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.969 0.970 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.847 0.847 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.843 0.843 build_core_ppnl_forces 11 5.9 0.814 0.833 0.814 0.833 grid_create_task_list 11 9.9 0.786 0.810 0.786 0.810 dbcsr_copy 7924 13.4 0.208 0.208 0.805 0.805 mp_sum_d 3821 11.6 0.503 0.772 0.503 0.772 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.611 0.760 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.721 0.721 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.708 0.712 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.691 0.691 cp_fm_diag_elpa_base 19 14.0 0.680 0.682 0.690 0.690 make_images_pack 4154 15.5 0.657 0.662 0.671 0.675 cp_fm_cholesky_decompose 28 10.5 0.667 0.668 0.667 0.668 dbcsr_finalize 4569 14.0 0.060 0.060 0.659 0.661 qs_init_subsys 1 2.0 0.001 0.001 0.657 0.657 dbcsr_dot 1125 12.2 0.569 0.572 0.642 0.650 qs_env_setup 1 3.0 0.000 0.000 0.648 0.649 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.648 0.649 pw_env_rebuild 1 5.0 0.000 0.000 0.648 0.649 pw_grid_setup 4 6.0 0.000 0.000 0.621 0.622 pw_grid_setup_internal 4 7.0 0.007 0.007 0.610 0.611 cp_fm_uplo_to_full 47 13.4 0.448 0.605 0.448 0.605 transfer_rs2pw_70 117 11.9 0.394 0.395 0.575 0.577 calculate_ecore_overlap 22 5.9 0.001 0.002 0.290 0.574 dbcsr_merge_all 4154 15.2 0.189 0.190 0.565 0.566 pw_zero 585 13.0 0.561 0.564 0.561 0.564 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.560 0.560 make_basis_sm 14 9.3 0.001 0.001 0.547 0.548 acc_transpose_blocks 4154 15.5 0.020 0.020 0.541 0.547 dbcsr_copy_into_existing 22 7.9 0.542 0.543 0.543 0.543 dbcsr_mm_accdrv_process_sort 9444 17.2 0.529 0.529 0.529 0.529 mp_alltoall_d11v 1526 13.9 0.483 0.496 0.483 0.496 pw_grid_sort 4 8.0 0.360 0.360 0.490 0.492 transfer_pw2rs_70 117 14.5 0.316 0.319 0.485 0.485 mp_sum_l 6262 13.5 0.378 0.473 0.378 0.473 dbcsr_sort_indices 10944 16.6 0.451 0.451 0.451 0.451 parallel_gemm_fm_cosma 96 8.9 0.424 0.426 0.424 0.426 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.422 0.424 calculate_ptrace_kp 234 9.5 0.001 0.001 0.421 0.423 ot_scf_init 14 7.8 0.002 0.002 0.409 0.412 compute_matrix_w 11 5.9 0.000 0.000 0.402 0.403 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.402 0.403 reorthogonalize_vectors 10 9.0 0.000 0.000 0.388 0.388 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.237 0.238 0.358 0.360 mp_alltoall_i22 504 14.0 0.206 0.352 0.206 0.352 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.348 0.349 distribute_tasks 11 9.9 0.325 0.328 0.325 0.328 dbcsr_add_d 1879 13.1 0.003 0.003 0.328 0.328 dbcsr_add_anytype 1879 14.1 0.175 0.177 0.325 0.325 pw_scale 468 12.0 0.310 0.316 0.310 0.316 setup_rec_index_2d 4154 14.5 0.295 0.296 0.295 0.296 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.284 0.286 integrate_v_core_rspace 11 7.9 0.058 0.059 0.281 0.284 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.022 0.280 0.282 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.269 dbcsr_make_untransposed_blocks 2537 13.5 0.252 0.253 0.264 0.265 dbcsr_mm_sched_finalize 2077 18.5 0.253 0.256 0.258 0.261 pw_multiply_with 117 11.5 0.260 0.261 0.260 0.261 acc_transpose_blocks_kernels 4154 16.5 0.054 0.054 0.251 0.257 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.884, 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=127.78199999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.11, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.396, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.134, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.447, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=11.015, 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 0.253 0.257 918.585 918.599 qs_mol_dyn_low 1 2.0 0.004 0.004 916.207 916.224 qs_forces 11 3.9 0.002 0.002 916.157 916.171 qs_energies 11 4.9 0.001 0.001 821.905 821.919 scf_env_do_scf 11 5.9 0.001 0.001 782.856 782.869 velocity_verlet 10 3.0 0.001 0.002 729.508 729.515 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 703.385 703.395 rebuild_ks_matrix 117 8.5 0.001 0.001 629.848 629.859 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 629.848 629.858 qs_ks_update_qs_env 119 7.8 0.001 0.001 551.620 551.628 fft_wrap_pw1pw2 3053 12.6 0.068 0.069 444.039 444.220 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 425.790 426.034 qs_vxc_create 117 10.5 0.002 0.003 386.077 386.091 xc_vxc_pw_create 117 11.5 4.824 4.850 386.074 386.088 xc_rho_set_and_dset_create 117 12.5 6.139 6.143 253.972 254.297 qs_rho_update_rho_low 117 7.9 0.001 0.001 230.233 230.239 calculate_rho_elec 234 8.9 6.894 6.898 230.231 230.238 pw_gpu_c1dr3d_3d_ps 1521 15.1 123.588 123.770 222.736 222.738 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.183 125.263 221.218 221.399 xc_pw_derive 702 13.5 0.011 0.011 190.917 191.219 sum_up_and_integrate 117 10.5 0.007 0.007 189.077 189.287 integrate_v_rspace 234 11.5 0.275 0.275 188.182 188.392 density_rs2pw 234 9.9 0.019 0.019 168.304 168.566 xc_functional_eval 234 13.5 0.004 0.004 148.561 148.898 libxc_spin_unpolarized_eval 234 14.5 148.107 148.442 148.557 148.894 xc_pw_divergence 117 12.5 0.006 0.006 125.886 126.185 potential_pw2rs 234 12.5 0.286 0.289 99.466 99.596 grid_integrate_task_list 234 12.5 88.440 88.779 88.440 88.779 init_scf_loop 13 6.8 0.001 0.001 79.422 79.423 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 78.654 78.655 mp_alltoall_z22v 3053 16.6 73.732 74.227 73.732 74.227 grid_collocate_task_list 234 9.9 54.889 55.178 54.889 55.178 yz_to_x 1532 15.1 7.893 7.899 45.736 46.031 x_to_yz 1521 16.1 9.586 9.588 45.475 45.678 transfer_rs2pw 947 10.9 0.019 0.019 35.757 36.033 pw_gpu_sf 1521 16.1 32.906 32.951 32.906 32.951 pw_gpu_fg 1532 15.1 32.559 32.596 32.559 32.596 transfer_rs2pw_400 245 11.8 25.682 25.784 31.264 31.545 transfer_pw2rs 947 13.5 0.015 0.015 29.610 29.613 transfer_pw2rs_400 245 14.3 21.161 21.198 26.309 26.312 init_scf_run 11 5.9 0.000 0.000 24.905 24.906 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.905 24.905 wfi_extrapolate 11 7.9 0.002 0.002 21.298 21.298 pw_gpu_ffc 1521 16.1 20.740 20.760 20.740 20.760 dbcsr_multiply_generic 2139 12.6 0.140 0.140 18.816 19.039 pw_poisson_solve 117 10.5 0.003 0.003 17.728 17.741 pw_gpu_cff 1532 15.1 17.582 17.584 17.582 17.584 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.409 15.578 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.370 14.484 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.663 13.663 qs_scf_new_mos 106 7.8 0.001 0.001 13.612 13.614 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.611 13.613 pw_derive 1053 13.8 12.676 12.681 12.676 12.681 ot_scf_mini 106 9.8 0.003 0.003 12.173 12.173 pw_copy 2223 13.1 9.513 9.524 9.513 9.524 multiply_cannon 2139 13.6 0.300 0.303 9.347 9.376 mp_waitall_1 60839 17.0 8.737 8.859 8.737 8.859 prepare_preconditioner 13 7.8 0.000 0.000 8.773 8.776 make_preconditioner 13 8.8 0.000 0.000 8.773 8.776 multiply_cannon_loop 2139 14.6 0.248 0.248 8.334 8.347 pw_integral_ab_c1d_c1d_gs 117 11.5 8.072 8.140 8.328 8.341 build_core_ppl_forces 11 5.9 7.802 7.986 7.802 7.986 make_m2s 4278 13.6 0.042 0.043 7.556 7.567 make_images 4278 14.6 1.020 1.034 7.377 7.389 ot_mini 106 10.8 0.001 0.001 7.315 7.316 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.097 7.178 mp_sendrecv_dv 947 12.9 6.808 6.986 6.808 6.986 pw_poisson_set 118 11.5 0.006 0.006 6.972 6.985 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.204 6.216 pw_axpy 1638 11.7 6.199 6.202 6.199 6.202 build_kinetic_matrix_low 22 6.9 4.999 5.024 5.084 5.110 calculate_rho_core 11 7.9 0.437 0.437 5.040 5.054 qs_ot_get_derivative 106 11.8 0.001 0.001 4.774 4.775 build_overlap_matrix_low 22 6.9 4.559 4.591 4.631 4.663 multiply_cannon_multrec 4278 15.6 1.783 1.787 4.357 4.366 make_full_single_inverse 13 9.8 0.002 0.002 4.184 4.185 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.018 4.157 make_images_data 4278 15.6 0.051 0.051 3.958 3.975 transfer_rs2pw_140 234 11.9 2.791 2.794 3.774 3.776 hybrid_alltoall_any 4278 16.6 2.730 2.743 3.735 3.753 fft_wrap_pw1pw2_50 468 13.2 0.002 0.003 2.912 2.948 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.682 2.683 transfer_pw2rs_140 234 14.5 1.696 1.696 2.663 2.669 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.033 2.638 2.639 build_core_ppl 11 7.9 2.565 2.587 2.565 2.587 ot_diis_step 106 11.8 0.005 0.005 2.524 2.524 gev_build_subspace 22 11.5 0.010 0.010 2.480 2.480 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.353 2.365 apply_single 119 13.8 0.001 0.001 2.353 2.364 dbcsr_mm_accdrv_process 9536 16.3 0.558 0.619 2.292 2.306 pw_zero 702 12.6 2.269 2.272 2.269 2.272 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.265 2.265 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.254 2.257 2.259 2.262 calculate_dm_sparse 117 9.7 0.001 0.001 2.141 2.144 copy_dbcsr_to_fm 138 10.8 0.082 0.084 2.107 2.116 qs_init_subsys 1 2.0 0.001 0.001 2.035 2.035 qs_env_setup 1 3.0 0.000 0.000 2.026 2.027 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.025 2.027 pw_env_rebuild 1 5.0 0.000 0.000 2.025 2.027 pw_grid_setup 4 6.0 0.000 0.000 1.960 1.961 pw_grid_setup_internal 4 7.0 0.022 0.022 1.926 1.927 multiply_cannon_sync_h2d 4278 15.6 1.825 1.906 1.825 1.906 qs_create_task_list 11 7.9 0.000 0.000 1.820 1.892 generate_qs_task_list 11 8.9 0.919 0.930 1.819 1.891 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.864 1.867 qs_ot_get_p 119 10.6 0.001 0.001 1.792 1.796 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.749 1.750 pw_grid_sort 4 8.0 1.167 1.176 1.580 1.590 dbcsr_to_fm_plan_create 13 12.8 1.415 1.455 1.555 1.566 dbcsr_special_finalize 6417 15.6 0.034 0.034 1.485 1.491 dbcsr_complete_redistribute 299 11.7 0.543 0.550 1.319 1.459 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.451 1.452 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.318 1.393 dbcsr_merge_single_wm 4278 16.6 0.128 0.131 1.373 1.378 integrate_v_core_rspace 11 7.9 0.122 0.123 1.318 1.320 jit_kernel_multiply 12 15.1 1.205 1.284 1.205 1.284 cp_fm_cholesky_invert 13 10.8 1.267 1.267 1.267 1.267 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.117 1.256 mp_sum_d 3883 11.6 1.100 1.248 1.100 1.248 pw_scale 585 11.9 1.179 1.180 1.179 1.180 calculate_first_density_matrix 1 7.0 0.000 0.000 1.158 1.158 dbcsr_sort_data 4278 17.6 0.954 0.957 0.954 0.957 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.938 0.938 mp_sum_l 6448 13.6 0.724 0.922 0.724 0.922 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=918.585, 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=359.5350000000001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=148.107, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.183, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=123.588, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.44, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.732, 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 89.337 89.337 qs_energies 1 2.0 0.001 0.001 87.921 87.921 scf_env_do_scf 1 3.0 0.000 0.000 86.911 86.912 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 86.911 86.912 qs_scf_new_mos_kp 10 5.0 0.000 0.000 84.398 84.469 do_general_diag_kp 10 6.0 34.405 34.467 84.398 84.469 cp_cfm_geeig_local 15010 7.0 31.298 31.369 31.298 31.369 kpoint_density_transform 10 7.0 0.014 0.014 17.127 17.129 kpoint_density_transform_regul 10 8.0 0.156 0.163 17.105 17.105 kp_density_fft 10 9.0 1.935 1.937 13.536 13.537 k_grid_to_cell_fft 910 10.0 2.643 2.679 9.544 9.643 fft3d_s 28881 11.0 6.874 6.935 6.902 6.965 mp_alltoall_z11v 910 10.0 2.058 2.159 2.058 2.159 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.867 1.938 rebuild_ks_matrix 10 6.0 0.000 0.000 1.741 1.812 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.741 1.812 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.337, 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=12.059000000000012, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.405, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.298, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.874, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.643, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=2.058, 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 0.022 97.421 97.421 qs_energies 1 2.0 0.000 0.000 97.093 97.094 mp2_main 1 3.0 0.000 0.000 90.549 90.551 mp2_gpw_main 1 4.0 0.100 0.101 88.858 88.859 rpa_ri_compute_en 1 5.0 0.000 0.000 82.975 82.976 rpa_num_int 1 6.0 0.000 0.001 82.966 82.967 compute_mat_P_omega 1 7.0 0.001 0.002 67.011 67.013 compute_mat_P_omega_contract 10 8.0 8.732 8.785 66.715 66.720 dbt_total 2336 9.6 0.021 0.021 58.244 58.244 dbt_contract 787 11.0 0.466 0.523 38.316 38.318 dbt_tas_total 1149 12.2 0.120 0.121 36.506 36.506 dbt_tas_multiply 807 12.1 0.003 0.003 35.811 35.819 dbt_tas_dbm 807 14.1 0.005 0.005 28.243 28.243 dbm_multiply 807 16.1 27.085 27.711 27.085 27.711 compute_mat_P_omega_calc_M_occ 250 9.0 8.756 8.803 23.700 23.700 dbt_copy 1107 10.7 0.065 0.066 20.266 20.411 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.513 19.168 dbt_reshape 594 11.8 0.018 0.018 12.698 12.795 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 11.464 11.464 compute_QP_energies 1 7.0 0.000 0.000 10.254 10.255 compute_self_energy_cubic_gw 1 8.0 0.145 0.145 10.254 10.254 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.964 8.965 dbt_tas_reserve_blocks_index 2761 14.4 0.505 0.507 8.463 8.552 dbm_reserve_blocks 3129 15.3 8.246 8.335 8.246 8.335 dbt_tas_mm_2 251 15.0 0.003 0.003 7.627 7.627 dbt_reserve_blocks_index 1842 13.1 0.222 0.223 6.869 6.875 dbt_reserve_blocks_index_array 1784 12.2 0.007 0.008 6.664 6.682 scf_env_do_scf 1 3.0 0.000 0.000 5.996 5.996 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.996 5.996 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.772 5.772 contract_cubic_gw 21 9.0 0.000 0.000 5.471 5.471 exchange_matrix_buffers 595 12.8 1.691 1.717 4.722 4.741 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 4.630 4.635 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.488 4.538 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.508 4.537 multiply_cannon 30 9.1 0.012 0.015 4.294 4.341 multiply_cannon_loop 30 10.1 0.004 0.004 4.240 4.288 dbt_tas_copy 511 11.5 2.429 2.436 4.070 4.161 multiply_cannon_multrec 60 11.1 0.250 0.258 3.693 3.702 mp_waitall_1 1493 13.0 3.146 3.180 3.146 3.180 dbcsr_mm_accdrv_process 328 12.3 1.099 2.176 3.164 3.169 jit_kernel_multiply 17 11.9 2.059 3.141 2.059 3.141 qs_scf_new_mos 17 5.0 0.000 0.000 3.105 3.141 mp_sync 8688 11.6 2.251 2.742 2.251 2.742 dbt_reshape_reserve 594 12.8 0.004 0.004 2.544 2.623 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.480 2.490 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.273 0.274 2.270 2.434 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.388 2.392 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.368 2.369 dbm_copy 1614 15.1 2.353 2.357 2.353 2.357 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.335 2.336 rebuild_ks_matrix 17 6.0 0.000 0.000 2.330 2.331 build_3c_integrals 5 6.0 1.482 1.498 2.083 2.247 dbt_split_copyback 70 10.6 0.879 0.891 2.181 2.204 dbt_reshape_unpack 594 12.8 2.029 2.031 2.029 2.031 compute_W_cubic_GW 10 7.0 0.001 0.001 1.992 1.995 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=97.421, 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=41.456, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.085, 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=8.756, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.732, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.246, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.146, 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 0.028 0.028 175.666 175.666 qs_forces 1 2.0 0.000 0.000 175.199 175.199 rebuild_ks_matrix 7 6.6 0.000 0.000 170.882 170.883 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 170.882 170.883 hfx_ks_matrix 7 8.6 0.000 0.000 167.029 167.029 dbt_total 849 11.0 0.009 0.009 107.171 107.171 hfx_ri_update_ks 7 9.6 0.000 0.000 95.213 95.213 hfx_ri_update_ks_Pmat 7 10.6 30.440 30.771 95.209 95.209 qs_energies 1 3.0 0.000 0.000 91.581 91.581 scf_env_do_scf 1 4.0 0.000 0.000 89.585 89.585 qs_ks_update_qs_env 8 6.0 0.000 0.000 87.318 87.318 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 83.569 83.569 hfx_ri_update_forces 1 7.0 1.514 1.519 71.814 71.814 dbt_contract 207 12.4 1.189 1.199 68.239 68.239 dbt_tas_total 369 13.4 0.090 0.090 65.217 65.218 dbt_tas_multiply 216 13.5 0.001 0.001 62.569 62.668 dbt_tas_dbm 216 15.5 0.002 0.002 48.164 48.164 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 47.979 47.980 dbm_multiply 216 17.5 45.688 45.852 45.688 45.852 hfx_ri_forces_Pmat_3c 1 8.0 5.145 5.163 44.234 44.292 init_scf_loop 2 5.0 0.000 0.000 41.604 41.604 dbt_copy 423 11.8 0.043 0.043 35.090 35.134 dbt_reshape 175 13.2 0.008 0.008 21.713 21.716 precalc_derivatives 1 8.0 2.033 2.037 21.460 21.461 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 20.114 20.114 dbt_tas_mm_2 91 16.5 0.001 0.001 19.698 19.698 dbt_tas_reserve_blocks_index 1170 15.4 1.452 1.453 16.293 16.534 dbm_reserve_blocks 1338 16.2 15.476 15.726 15.476 15.726 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.224 15.582 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 14.828 14.828 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.236 13.236 dbt_reserve_blocks_index 736 14.4 0.502 0.507 12.312 12.595 dbt_reserve_blocks_index_array 706 13.4 0.005 0.005 12.029 12.317 build_3c_derivatives 3 9.0 2.306 2.321 11.470 11.475 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.124 11.127 dbt_tas_copy 248 12.5 4.104 4.119 8.341 8.362 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 7.555 7.555 mp_sync 2901 12.8 5.674 6.327 5.674 6.327 dbt_reshape_reserve 175 14.2 0.002 0.002 5.599 5.603 exchange_matrix_buffers 175 14.2 2.525 2.566 5.413 5.421 dbt_tas_replicate 168 15.1 2.387 2.412 5.374 5.384 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.191 5.191 dbt_reshape_pack_perm 131 14.2 5.135 5.177 5.135 5.177 dbt_crop 219 13.5 3.546 3.588 5.040 5.143 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.496 4.501 dbt_tas_reserve_blocks_templat 266 13.6 0.105 0.107 4.299 4.334 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.207 4.211 mp_waitall_2 672 17.2 4.197 4.200 4.197 4.200 dbt_reshape_unpack 175 14.2 4.053 4.075 4.053 4.075 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.809 3.820 dbcsr_multiply_generic 161 10.8 0.008 0.008 3.521 3.530 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=175.666, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=73.243, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=45.688, 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=30.44, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=15.476, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=5.674, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_forces_Pmat_3c", label="hfx_ri_forces_Pmat_3c", y=5.145, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 103.748 103.749 qs_energies 1 2.0 0.000 0.000 103.550 103.551 mp2_main 1 3.0 0.000 0.000 96.432 96.432 mp2_gpw_main 1 4.0 0.001 0.001 95.935 95.936 mp2_ri_gpw_compute_in 1 5.0 0.573 0.577 51.543 51.548 mp2_ri_gpw_compute_en 1 5.0 0.096 0.096 44.329 44.329 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.078 43.086 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.657 12.672 41.638 41.639 dbcsr_multiply_generic 2666 8.0 0.154 0.155 23.137 23.517 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.015 22.195 22.573 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.702 0.713 16.978 17.036 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.019 15.965 16.398 local_gemm 1040 8.0 16.276 16.322 16.276 16.322 make_m2s 5332 9.0 0.054 0.056 12.825 13.143 make_images 5332 10.0 2.227 2.246 12.636 12.949 multiply_cannon 2666 9.0 0.403 0.405 9.642 10.334 multiply_cannon_loop 2666 10.0 0.206 0.209 8.455 9.081 make_images_data 5332 11.0 0.068 0.069 8.729 9.034 hybrid_alltoall_any 5332 12.0 8.537 8.839 8.562 8.864 fft_wrap_pw1pw2 26668 10.4 0.140 0.145 8.038 8.469 get_2c_integrals 1 6.0 0.005 0.005 7.854 7.891 collocate_function 1328 8.0 5.147 5.196 7.361 7.740 integrate_v_rspace 1338 8.0 0.614 0.619 7.447 7.505 compute_2c_integrals 1 7.0 0.008 0.008 7.216 7.216 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 7.034 7.044 mp2_eri_2c_integrate_gpw 1 9.0 2.108 2.113 7.012 7.022 scf_env_do_scf 1 3.0 0.000 0.000 6.199 6.200 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.199 6.200 mp2_ri_gpw_compute_en_comm 221 7.0 1.020 1.024 5.781 5.837 grid_integrate_task_list 1338 9.0 5.480 5.539 5.480 5.539 fft_wrap_pw1pw2_20 10647 11.4 0.020 0.022 4.730 5.204 mp2_ri_gpw_compute_en_ener 1040 7.0 5.070 5.083 5.070 5.083 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.190 3.227 4.665 4.720 qs_scf_new_mos 10 5.0 0.000 0.000 4.522 4.525 pw_gpu_r3dc1d_3d 13282 12.2 4.043 4.448 4.043 4.448 multiply_cannon_multrec 2676 11.0 1.944 2.283 4.074 4.429 mp_sendrecv_dm3 442 8.0 3.749 3.793 3.749 3.793 eigensolver 11 5.8 0.001 0.002 3.362 3.366 potential_pw2rs 2666 10.0 0.098 0.099 2.776 2.853 pw_gpu_c1dr3d_3d 13280 12.7 2.753 2.787 2.753 2.787 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.679 2.680 cp_fm_diag_elpa_base 11 7.8 2.596 2.614 2.678 2.678 collocate_single_gaussian 1328 10.0 0.096 0.096 2.345 2.426 fft_wrap_pw1pw2_10 15957 11.5 0.018 0.019 2.368 2.405 multiply_cannon_sync_h2d 2676 11.0 2.146 2.385 2.146 2.385 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.231 2.308 replicate_iaK_2intgroup 1 6.0 2.163 2.167 2.304 2.308 fill_local_i_aL 884 7.5 2.164 2.176 2.164 2.176 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.748, 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=55.651, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.276, 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=12.657, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.537, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.48, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.147, 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 0.105 182.211 182.212 qs_energies 1 2.0 0.000 0.000 181.049 181.053 scf_env_do_scf 1 3.0 0.000 0.000 167.259 167.260 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 167.259 167.260 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.858 85.910 rebuild_ks_matrix 15 6.0 0.000 0.000 85.730 85.782 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.730 85.782 fft_wrap_pw1pw2 1071 10.6 0.027 0.027 55.132 55.149 qs_scf_new_mos 15 5.0 0.001 0.001 51.674 51.726 eigensolver 15 6.0 0.002 0.002 46.536 46.614 qs_vxc_create 15 8.0 0.177 0.178 42.420 42.429 sum_up_and_integrate 15 8.0 0.001 0.001 41.760 41.820 integrate_v_rspace 15 9.0 0.031 0.031 41.733 41.793 grid_integrate_task_list 15 10.0 34.073 34.125 34.073 34.125 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.454 29.455 calculate_rho_elec 16 6.0 0.183 0.184 29.454 29.455 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.513 28.518 cp_fm_diag_elpa_base 15 8.0 26.710 27.278 28.507 28.507 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.734 27.745 pw_gpu_c1dr3d_3d_ps 555 12.7 5.598 5.631 27.593 27.601 pw_gpu_r3dc1d_3d_ps 516 12.6 6.293 6.357 27.506 27.514 calculate_vxc_nlvdw 15 9.0 1.123 1.130 27.382 27.382 grid_collocate_task_list 16 7.0 17.407 17.440 17.407 17.440 cp_fm_cholesky_restore 45 7.0 16.154 16.874 16.154 16.874 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.918 14.983 vdW_theta_forward 15 10.0 0.601 0.605 12.344 12.353 density_rs2pw 16 7.0 0.001 0.001 11.838 11.876 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.186 10.186 vdW_theta_inverse 15 10.0 0.421 0.425 9.952 9.952 mp_alltoall_z22v 1071 14.6 9.348 9.485 9.348 9.485 pw_gpu_ffc 555 13.7 9.083 9.103 9.083 9.103 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.877 8.924 pw_gpu_cff 516 13.6 8.756 8.761 8.756 8.761 xc_vxc_pw_create 15 9.0 0.188 0.189 8.026 8.026 potential_pw2rs 15 10.0 0.007 0.007 7.629 7.637 pw_gpu_fg 516 13.6 7.087 7.109 7.087 7.109 pw_gpu_sf 555 13.7 6.955 6.964 6.955 6.964 x_to_yz 555 13.7 0.971 0.979 5.924 5.978 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.651 5.654 yz_to_x 516 13.6 0.918 0.920 5.313 5.387 xc_pw_derive 90 11.0 0.001 0.001 5.153 5.156 prepare_nlvdw_density 15 9.0 0.075 0.075 5.113 5.115 build_core_ppnl 1 5.0 4.981 5.021 4.981 5.021 cp_fm_uplo_to_full 30 8.0 3.663 4.868 3.663 4.868 xc_rho_set_and_dset_create 15 10.0 0.133 0.134 4.358 4.366 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.710 3.743 calculate_dm_sparse 15 6.0 0.018 0.018 3.655 3.742 cp_dbcsr_plus_fm_fm_t 15 7.0 0.001 0.001 3.560 3.647 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=182.211, 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=78.519, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.073, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.71, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.407, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.154, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.348, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.036 2.148 162.449 162.450 qs_energies 1 2.0 0.000 0.000 160.212 160.212 ls_scf 1 3.0 0.000 0.000 152.813 152.814 ls_scf_main 1 4.0 0.000 0.001 141.300 141.301 density_matrix_trs4 5 5.0 0.003 0.003 112.317 112.323 dbcsr_multiply_generic 95 6.2 0.165 0.165 99.643 99.664 multiply_cannon 95 7.2 1.672 1.895 70.022 70.243 multiply_cannon_loop 95 8.2 0.172 0.174 58.610 58.858 multiply_cannon_multrec 190 9.2 44.620 44.892 49.992 50.200 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.009 27.013 make_m2s 190 7.2 0.015 0.015 25.101 25.136 make_images 190 8.2 5.621 5.700 24.546 24.584 matrix_ls_to_qs 5 6.0 0.000 0.000 18.126 18.287 dbcsr_complete_redistribute 11 7.5 11.108 11.252 15.554 15.705 matrix_decluster 5 7.0 0.000 0.000 14.177 14.326 arnoldi_extremal 6 6.2 0.000 0.000 11.647 11.647 arnoldi_normal_ev 6 7.2 0.005 0.005 11.647 11.647 build_subspace 12 8.2 0.032 0.032 11.411 11.411 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.673 10.840 dbcsr_matrix_vector_mult 310 9.0 0.077 0.077 10.335 10.407 rebuild_ks_matrix 6 7.2 0.000 0.000 10.395 10.397 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.395 10.397 make_images_data 190 9.2 0.006 0.006 10.257 10.344 build_dftb_coulomb 6 9.2 0.827 0.831 10.087 10.089 hybrid_alltoall_any 201 10.0 6.742 6.830 9.880 9.978 dbcsr_matrix_vector_mult_local 310 10.0 9.808 9.880 9.812 9.884 ls_scf_init_scf 1 4.0 0.000 0.000 9.758 9.758 tb_ewald_overlap 6 10.2 9.017 9.026 9.017 9.026 calculate_norms 380 9.2 8.089 8.120 8.089 8.120 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.926 7.929 dbcsr_finalize 277 7.6 0.107 0.110 7.774 7.837 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.334 7.335 dbcsr_merge_all 247 8.6 1.562 1.641 7.129 7.188 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.160 7.160 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.773 6.781 build_neighbor_lists_sab_tbe 1 5.0 6.590 6.600 6.590 6.600 setup_rec_index_2d 190 8.2 4.973 5.000 4.973 5.000 dbcsr_copy 443 8.0 0.968 0.970 4.928 4.942 dbcsr_special_finalize 285 9.2 0.005 0.005 4.905 4.905 dbcsr_data_new 3509 9.3 4.684 4.778 4.684 4.778 dbcsr_sort_indices 643 10.1 4.661 4.667 4.661 4.667 dbcsr_add_d 130 6.0 0.001 0.001 4.486 4.599 dbcsr_add_anytype 130 7.0 1.868 1.878 4.485 4.598 dbcsr_mm_accdrv_process 8119 10.0 0.421 0.474 4.223 4.231 dbcsr_copy_into_existing 5 8.0 3.949 3.960 3.949 3.960 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.687 3.823 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.687 3.823 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.658 3.794 dbcsr_mm_accdrv_init 95 11.2 0.204 0.244 3.657 3.793 dbcsr_mm_accdrv_process_sort 8119 11.0 3.747 3.757 3.747 3.757 tree_to_linear_d 11 10.5 3.608 3.625 3.608 3.625 mp_waitall_1 2666 10.6 3.420 3.603 3.420 3.603 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.449, 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=79.80700000000002, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.62, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.108, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.808, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.017, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.089, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.006 49.794 49.795 lib_test 1 2.0 0.000 0.000 49.780 49.785 dbcsr_run_tests 3 3.0 0.000 0.001 49.780 49.784 test_multiplies_multiproc 3 4.0 0.001 0.001 38.643 38.677 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.849 29.850 multiply_cannon 9 6.0 0.205 0.387 19.514 20.069 multiply_cannon_loop 9 7.0 0.003 0.003 17.952 18.257 multiply_cannon_multrec 18 8.0 9.565 9.810 16.808 17.093 dbcsr_make_random_matrix 9 4.0 7.691 7.712 11.000 11.034 dbcsr_finalize 27 5.7 0.001 0.001 7.588 7.618 dbcsr_merge_all 18 6.5 3.792 3.805 7.467 7.495 dbcsr_mm_accdrv_process 8199 9.0 1.190 1.391 7.024 7.055 dbcsr_redistribute 9 5.0 3.650 3.685 6.113 6.142 make_m2s 18 6.0 0.001 0.001 5.207 5.208 make_images 18 7.0 0.375 0.384 5.172 5.173 dbcsr_mm_accdrv_process_sort 8199 10.0 4.773 4.789 4.773 4.789 make_images_data 18 8.0 0.001 0.001 3.052 3.059 hybrid_alltoall_any 18 9.0 2.521 2.524 3.010 3.017 mp_alltoall_d11v 27 6.0 2.186 2.194 2.186 2.194 tree_to_linear_d 9 7.0 1.876 1.883 1.876 1.883 dbcsr_data_copy_aa2 18 7.5 1.656 1.664 1.656 1.664 dbcsr_data_release 507 7.7 1.477 1.480 1.477 1.480 jit_kernel_multiply 6 10.0 1.061 1.278 1.061 1.278 dbcsr_data_new 354 7.4 1.002 1.128 1.002 1.128 mp_sum_l 63 4.8 0.575 1.115 0.575 1.115 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.575 1.115 dbcsr_checksum 6 5.0 1.082 1.086 1.097 1.097 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.794, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.322999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.565, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.691, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.773, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.792, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.65, 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 0.042 215.446 215.446 qs_mol_dyn_low 1 2.0 0.005 0.005 213.852 213.887 qs_forces 6 3.8 0.001 0.001 133.082 133.082 qs_energies 6 4.8 0.001 0.001 125.348 125.348 scf_env_do_scf 6 5.8 0.000 0.000 118.320 118.321 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.914 110.914 velocity_verlet 5 3.0 0.003 0.003 103.897 103.948 rebuild_ks_matrix 119 8.1 0.001 0.001 91.545 91.546 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 91.545 91.545 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.379 86.381 fft_wrap_pw1pw2 2059 12.4 0.041 0.041 72.497 72.535 fft_wrap_pw1pw2_150 1321 13.9 0.008 0.009 69.537 69.583 qs_vxc_create 119 10.1 0.002 0.002 58.079 58.081 xc_vxc_pw_create 119 11.1 1.581 1.591 58.078 58.079 qmmm_el_coupling 6 3.8 0.000 0.000 43.267 43.268 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 43.261 43.261 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.386 41.824 xc_pw_derive 714 13.1 0.009 0.009 40.630 40.703 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.666 10.858 38.948 38.981 qmmm_elec_gaussian_low_G 6 6.8 36.445 36.901 36.445 36.901 qmmm_forces 6 3.8 0.001 0.002 34.853 34.853 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 34.020 34.343 pw_gpu_r3dc1d_3d_ps 964 14.0 9.721 9.877 33.497 33.567 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.522 32.851 xc_rho_set_and_dset_create 119 12.1 2.506 2.533 28.970 29.014 qmmm_forces_gaussian_low_G 6 6.8 27.335 27.691 27.335 27.691 xc_pw_divergence 119 12.1 0.005 0.005 27.112 27.149 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.045 24.272 calculate_rho_elec 119 8.3 1.139 1.141 24.045 24.271 mp_alltoall_z22v 2059 16.4 18.716 19.169 18.716 19.169 density_rs2pw 119 9.3 0.007 0.007 17.728 17.952 sum_up_and_integrate 119 10.1 0.004 0.004 16.628 16.642 integrate_v_rspace 119 11.1 0.020 0.020 16.440 16.454 x_to_yz 1095 15.8 2.398 2.403 12.598 12.840 dbcsr_multiply_generic 2616 12.3 0.099 0.102 11.352 11.521 potential_pw2rs 119 12.1 0.034 0.035 10.695 10.696 yz_to_x 964 15.0 1.779 1.789 10.294 10.491 multiply_cannon 2616 13.3 0.226 0.230 9.678 9.965 qs_ks_ddapc 119 10.1 0.002 0.002 9.532 9.542 multiply_cannon_loop 2616 14.3 0.269 0.272 9.178 9.460 pw_gpu_sf 1095 15.8 8.910 8.948 8.910 8.948 pw_gpu_fg 964 15.0 8.169 8.221 8.169 8.221 init_scf_loop 6 6.8 0.000 0.000 7.404 7.404 qs_scf_new_mos 113 7.2 0.001 0.001 7.350 7.350 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.349 7.349 ot_scf_mini 113 9.2 0.002 0.002 7.056 7.057 pw_gpu_ffc 1095 15.8 6.755 6.800 6.755 6.800 multiply_cannon_multrec 5232 15.3 3.201 3.218 6.760 6.774 grid_integrate_task_list 119 12.1 5.724 5.739 5.724 5.739 xc_functional_eval 238 13.1 0.003 0.003 5.431 5.449 pw_gpu_cff 964 15.0 5.244 5.266 5.244 5.266 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.187 5.214 qmmm_forces_with_gaussian_LG 6 7.8 5.187 5.214 5.187 5.214 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.200 5.201 grid_collocate_task_list 119 9.3 5.142 5.159 5.142 5.159 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.940 4.957 qmmm_elec_with_gaussian_LG 6 7.8 4.940 4.957 4.940 4.957 pw_poisson_solve 125 9.9 0.003 0.003 4.855 4.873 ot_mini 113 10.2 0.001 0.001 4.752 4.752 init_scf_run 6 5.8 0.000 0.000 4.630 4.630 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.629 4.629 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=215.446, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=112.56299999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.445, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.335, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.716, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.666, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.721, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 0ef5eab41909 ---> 990c7f715513 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in e776b0648ef5 ---> Removed intermediate container e776b0648ef5 ---> 87778f27a1cb Step 47/47 : ENTRYPOINT [] ---> Running in f4a501b0baf1 ---> Removed intermediate container f4a501b0baf1 ---> d82ba6d16a4b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built d82ba6d16a4b 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: 2026-10-24 01:10:55+00:00