StartDate: 2026-10-25 00:06:50+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 31b3539f03515347a983587d303f1cdadd3c886c CommitTime: 2026-10-25 06:04:22 +0800 CommitAuthor: SY Wang CommitSubject: Cleanup OT unittests (#6361) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=31b3539f03515347a983587d303f1cdadd3c886c 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 490.4MB Step 1/47 : FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 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: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 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 ---> 2a975ffcd8c1 Step 35/47 : COPY ./data ./data ---> 987a4a68989d Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 6a030fe0ce00 Step 37/47 : COPY ./cmake ./cmake ---> 222d355018f8 Step 38/47 : COPY ./CMakeLists.txt . ---> 8e1682cd9f16 Step 39/47 : COPY ./CMakePresets.json . ---> 2b86001c74bf Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> bf69ffcd6987 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in dfe382aaa6b3 ==================== 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 (12.6s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container dfe382aaa6b3 ---> e77a02cb1886 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 24e0364caf2d Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> d524bb78b218 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> a6e71d4ccefb Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 1db52cea0bed ============== 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 0.038 0.041 106.735 106.736 qs_mol_dyn_low 1 2.0 0.005 0.005 106.262 106.271 qs_forces 11 3.9 0.003 0.003 106.202 106.203 qs_energies 11 4.9 0.001 0.001 92.667 92.668 scf_env_do_scf 11 5.9 0.001 0.001 76.387 76.387 velocity_verlet 10 3.0 0.002 0.002 66.680 66.698 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 64.392 64.392 rebuild_ks_matrix 119 8.3 0.001 0.001 27.924 27.925 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.924 27.924 dbcsr_multiply_generic 2319 12.5 0.149 0.150 26.558 26.662 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.388 25.390 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.582 22.598 calculate_rho_elec 119 8.7 0.925 0.930 22.581 22.597 qs_scf_new_mos 108 7.5 0.001 0.001 21.491 21.494 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.490 21.493 ot_scf_mini 108 9.5 0.003 0.003 19.453 19.454 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.251 17.316 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.860 14.920 sum_up_and_integrate 119 10.3 0.005 0.005 14.619 14.721 integrate_v_rspace 119 11.3 0.220 0.221 14.517 14.619 multiply_cannon 2319 13.5 0.342 0.347 13.353 13.361 multiply_cannon_loop 2319 14.5 0.275 0.275 12.215 12.226 init_scf_loop 11 6.9 0.001 0.001 11.934 11.934 make_m2s 4638 13.5 0.045 0.045 11.429 11.435 density_rs2pw 119 9.7 0.007 0.007 11.212 11.348 make_images 4638 14.5 1.227 1.232 11.243 11.249 ot_mini 108 10.5 0.001 0.001 11.201 11.202 grid_collocate_task_list 119 9.7 10.404 10.495 10.404 10.495 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.251 10.402 pw_gpu_r3dc1d_3d_ps 606 13.1 2.396 2.414 8.842 8.848 prepare_preconditioner 11 7.9 0.000 0.000 8.578 8.586 make_preconditioner 11 8.9 0.000 0.000 8.578 8.586 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.508 8.508 pw_gpu_c1dr3d_3d_ps 595 14.2 2.280 2.297 8.380 8.438 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.468 7.748 grid_integrate_task_list 119 12.3 7.622 7.724 7.622 7.724 qs_ot_get_derivative 108 11.5 0.002 0.002 7.129 7.131 init_scf_run 11 5.9 0.000 0.000 7.102 7.103 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.102 7.102 potential_pw2rs 119 12.3 0.037 0.038 6.675 6.678 make_images_data 4638 15.5 0.057 0.057 6.642 6.658 multiply_cannon_multrec 4638 15.5 2.099 2.105 6.618 6.649 hybrid_alltoall_any 4638 16.5 4.894 4.900 6.408 6.421 build_core_ppl_forces 11 5.9 5.528 5.640 5.528 5.640 mp_alltoall_z22v 1201 15.6 4.473 4.528 4.473 4.528 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.478 4.500 dbcsr_mm_accdrv_process 9638 16.2 1.167 1.337 4.128 4.155 wfi_extrapolate 11 7.9 0.001 0.001 4.109 4.109 ot_diis_step 108 11.5 0.005 0.006 4.053 4.053 mp_waitall_1 65419 16.9 3.878 3.901 3.878 3.901 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.807 3.808 apply_single 119 13.6 0.001 0.001 3.807 3.807 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.617 3.676 qs_ot_get_p 119 10.4 0.001 0.001 3.635 3.636 calculate_dm_sparse 119 9.5 0.001 0.001 3.540 3.543 copy_dbcsr_to_fm 153 11.3 0.142 0.143 3.480 3.482 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.124 3.125 multiply_cannon_sync_h2d 4638 15.5 3.096 3.114 3.096 3.114 transfer_dbcsr_to_fm 11 10.9 0.031 0.034 3.067 3.071 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.975 2.976 transfer_rs2pw 487 10.6 0.008 0.009 2.702 2.833 qs_create_task_list 11 7.9 0.000 0.000 2.738 2.817 generate_qs_task_list 11 8.9 1.269 1.272 2.737 2.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.803 2.803 yz_to_x 606 14.1 0.464 0.466 2.753 2.790 build_kinetic_matrix_low 22 6.9 2.657 2.680 2.756 2.780 dbcsr_to_fm_plan_create 11 12.9 2.533 2.571 2.739 2.742 pw_poisson_solve 119 10.3 0.003 0.003 2.733 2.734 x_to_yz 595 15.2 0.502 0.505 2.687 2.700 calculate_first_density_matrix 1 7.0 0.000 0.000 2.514 2.515 jit_kernel_multiply 10 15.4 2.325 2.470 2.325 2.470 cp_fm_cholesky_invert 11 10.9 2.468 2.468 2.468 2.468 transfer_rs2pw_140 130 11.5 1.588 1.609 2.244 2.387 qs_ot_p2m_diag 50 11.0 0.091 0.091 2.366 2.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.337 2.337 pw_gpu_fg 606 14.1 2.224 2.229 2.224 2.229 build_core_ppl 11 7.9 2.213 2.217 2.213 2.217 dbcsr_complete_redistribute 318 12.2 0.787 0.792 1.907 2.186 dbcsr_special_finalize 6957 15.5 0.041 0.042 2.141 2.142 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.735, 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=73.814, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.404, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.622, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.528, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.894, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.473, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.033 101.155 101.155 qs_mol_dyn_low 1 2.0 0.004 0.005 100.684 100.686 qs_forces 11 3.9 0.002 0.002 100.632 100.632 qs_energies 11 4.9 0.001 0.001 86.770 86.773 scf_env_do_scf 11 5.9 0.001 0.001 69.298 69.299 velocity_verlet 10 3.0 0.002 0.002 65.713 65.732 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.570 56.571 rebuild_ks_matrix 107 8.3 0.001 0.001 25.883 25.884 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 25.883 25.883 dbcsr_multiply_generic 1999 12.5 0.135 0.136 25.582 25.616 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.234 23.234 qs_scf_new_mos 96 7.5 0.001 0.001 20.102 20.102 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.101 20.101 ot_scf_mini 96 9.5 0.003 0.003 18.272 18.272 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.174 18.189 calculate_rho_elec 107 8.7 0.844 0.848 18.173 18.188 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.773 15.823 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.570 13.647 sum_up_and_integrate 107 10.3 0.004 0.004 13.566 13.598 integrate_v_rspace 107 11.3 0.201 0.202 13.469 13.501 multiply_cannon 1999 13.5 0.315 0.317 12.514 12.846 init_scf_loop 11 6.9 0.001 0.001 12.665 12.665 make_m2s 3998 13.5 0.040 0.042 11.472 11.820 make_images 3998 14.5 1.237 1.371 11.303 11.650 multiply_cannon_loop 1999 14.5 0.240 0.242 11.203 11.203 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.366 10.664 ot_mini 96 10.5 0.001 0.001 10.521 10.522 density_rs2pw 107 9.7 0.007 0.007 10.316 10.440 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.785 9.785 prepare_preconditioner 11 7.9 0.000 0.000 9.164 9.178 make_preconditioner 11 8.9 0.000 0.000 9.164 9.178 pw_gpu_r3dc1d_3d_ps 546 13.1 2.264 2.354 8.162 8.170 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.859 8.141 pw_gpu_c1dr3d_3d_ps 535 14.2 2.067 2.087 7.584 7.625 grid_integrate_task_list 107 12.3 7.247 7.280 7.247 7.280 grid_collocate_task_list 107 9.7 6.986 7.081 6.986 7.081 init_scf_run 11 5.9 0.000 0.000 7.010 7.010 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.010 7.010 make_images_data 3998 15.5 0.051 0.052 6.762 6.778 hybrid_alltoall_any 3998 16.5 4.751 5.071 6.551 6.568 qs_ot_get_derivative 96 11.5 0.001 0.002 6.493 6.493 multiply_cannon_multrec 3998 15.5 1.883 1.898 6.221 6.236 potential_pw2rs 107 12.3 0.034 0.034 6.020 6.021 build_core_ppl_forces 11 5.9 5.613 5.844 5.613 5.844 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.738 4.959 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.575 4.684 mp_waitall_1 56411 16.9 3.858 4.206 3.858 4.206 mp_alltoall_z22v 1081 15.6 4.083 4.200 4.083 4.200 wfi_extrapolate 11 7.9 0.001 0.001 4.042 4.042 ot_diis_step 96 11.5 0.005 0.005 4.010 4.010 dbcsr_mm_accdrv_process 8494 16.1 0.985 1.363 3.986 3.988 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.947 3.950 apply_single 107 13.6 0.001 0.001 3.947 3.949 qs_create_task_list 11 7.9 0.000 0.000 3.777 3.896 generate_qs_task_list 11 8.9 1.590 1.613 3.776 3.895 copy_dbcsr_to_fm 147 11.2 0.169 0.196 3.623 3.649 calculate_dm_sparse 107 9.5 0.001 0.001 3.321 3.321 transfer_dbcsr_to_fm 11 10.9 0.044 0.055 3.220 3.259 qs_ot_get_p 107 10.4 0.001 0.001 3.188 3.188 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.186 3.186 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.926 2.926 build_kinetic_matrix_low 22 6.9 2.690 2.731 2.796 2.836 dbcsr_to_fm_plan_create 11 12.9 2.585 2.629 2.825 2.828 jit_kernel_multiply 12 16.1 2.426 2.809 2.426 2.809 multiply_cannon_sync_h2d 3998 15.5 2.786 2.809 2.786 2.809 transfer_rs2pw 439 10.6 0.008 0.008 2.572 2.792 yz_to_x 546 14.1 0.433 0.435 2.555 2.654 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.599 2.602 pw_poisson_solve 107 10.3 0.003 0.003 2.512 2.514 calculate_first_density_matrix 1 7.0 0.000 0.000 2.512 2.513 cp_fm_cholesky_invert 11 10.9 2.504 2.504 2.504 2.504 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.455 2.457 x_to_yz 535 15.2 0.466 0.470 2.427 2.438 transfer_rs2pw_140 118 11.5 1.471 1.491 2.158 2.387 dbcsr_complete_redistribute 306 12.1 0.833 0.846 2.104 2.378 build_core_ppl 11 7.9 2.257 2.337 2.257 2.337 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.891 2.171 build_overlap_matrix_low 22 6.9 2.029 2.047 2.131 2.149 qs_ot_p2m_diag 44 11.0 0.080 0.080 2.078 2.079 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=101.155, 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=72.475, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.247, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.986, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.613, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.751, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.083, 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 0.047 0.049 248.743 248.744 qs_mol_dyn_low 1 2.0 0.005 0.005 247.934 247.936 qs_forces 11 3.9 0.002 0.002 247.880 247.882 qs_energies 11 4.9 0.001 0.001 212.030 212.032 velocity_verlet 10 3.0 0.002 0.002 195.771 195.791 scf_env_do_scf 11 5.9 0.001 0.002 189.710 189.710 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 164.937 164.938 rebuild_ks_matrix 117 8.5 0.001 0.001 123.289 123.290 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 123.288 123.289 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.301 109.303 fft_wrap_pw1pw2 2000 12.9 0.048 0.049 71.818 71.924 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 68.067 68.187 qs_vxc_create 117 10.5 0.002 0.002 63.596 63.626 xc_vxc_pw_create 117 11.5 1.572 1.580 63.594 63.624 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.394 62.400 calculate_rho_elec 117 8.9 1.342 1.344 62.393 62.399 sum_up_and_integrate 117 10.5 0.005 0.005 45.007 45.058 integrate_v_rspace 117 11.5 0.140 0.141 44.802 44.853 grid_collocate_task_list 117 9.9 42.088 42.164 42.088 42.164 xc_pw_derive 702 13.5 0.009 0.009 40.042 40.114 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.819 10.834 38.376 38.393 xc_rho_set_and_dset_create 117 12.5 0.955 0.956 35.005 35.150 pw_gpu_r3dc1d_3d_ps 947 14.5 9.786 9.826 33.382 33.473 grid_integrate_task_list 117 12.5 33.360 33.415 33.360 33.415 xc_pw_divergence 117 12.5 0.005 0.006 26.599 26.699 init_scf_loop 14 6.8 0.001 0.001 24.723 24.723 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 21.094 21.413 mp_alltoall_z22v 2000 16.9 19.276 19.373 19.276 19.373 dbcsr_multiply_generic 2077 12.5 0.149 0.150 19.148 19.203 density_rs2pw 117 9.9 0.009 0.009 18.935 19.019 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.426 14.426 qs_scf_new_mos 106 7.8 0.001 0.001 13.952 13.953 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.951 13.952 xc_functional_eval 117 13.5 0.002 0.002 13.258 13.386 pbe_lda_eval 117 14.5 13.256 13.384 13.256 13.384 x_to_yz 1053 16.2 2.559 2.560 12.807 12.840 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.618 12.618 ot_scf_mini 106 9.8 0.003 0.003 12.481 12.482 build_core_ppl_forces 11 5.9 11.589 11.872 11.589 11.872 potential_pw2rs 117 12.5 0.060 0.060 11.302 11.308 yz_to_x 947 15.5 1.847 1.856 10.875 11.012 multiply_cannon 2077 13.5 0.335 0.336 9.557 9.560 prepare_preconditioner 14 7.8 0.000 0.000 9.492 9.495 make_preconditioner 14 8.8 0.000 0.000 9.492 9.495 init_scf_run 11 5.9 0.000 0.000 9.209 9.209 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.209 9.209 pw_gpu_sf 1053 16.2 8.615 8.624 8.615 8.624 multiply_cannon_loop 2077 14.5 0.254 0.256 8.479 8.494 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 8.200 8.258 make_m2s 4154 13.5 0.044 0.044 7.986 7.993 pw_gpu_fg 947 15.5 7.825 7.829 7.825 7.829 make_images 4154 14.5 1.099 1.102 7.795 7.804 ot_mini 106 10.8 0.001 0.001 7.558 7.558 wfi_extrapolate 11 7.9 0.001 0.002 7.097 7.097 build_kinetic_matrix_low 22 6.9 6.368 6.403 6.462 6.496 pw_gpu_ffc 1053 16.2 6.116 6.171 6.116 6.171 build_overlap_matrix_low 22 6.9 5.677 5.679 5.764 5.766 qs_ot_get_derivative 106 11.8 0.002 0.002 4.893 4.894 pw_gpu_cff 947 15.5 4.830 4.840 4.830 4.840 pw_poisson_solve 117 10.5 0.003 0.003 4.822 4.824 transfer_rs2pw 479 10.8 0.010 0.010 4.466 4.605 multiply_cannon_multrec 4154 15.5 1.843 1.852 4.534 4.547 make_full_single_inverse 14 9.8 0.002 0.002 4.518 4.518 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.353 4.512 make_images_data 4154 15.5 0.057 0.057 4.147 4.155 pw_derive 1053 13.8 4.111 4.117 4.111 4.117 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.024 4.049 hybrid_alltoall_any 4154 16.5 2.866 2.887 3.909 3.915 transfer_rs2pw_200 128 11.7 2.683 2.701 3.723 3.863 build_core_ppl 11 7.9 3.700 3.732 3.700 3.732 mp_waitall_1 58635 17.0 3.555 3.570 3.555 3.570 transfer_pw2rs 479 13.4 0.007 0.007 3.171 3.173 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.839 2.839 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.037 2.797 2.800 pw_copy 1755 13.0 2.730 2.733 2.730 2.733 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.723 2.727 qs_create_task_list 11 7.9 0.000 0.000 2.648 2.680 generate_qs_task_list 11 8.9 1.486 1.487 2.648 2.679 ot_diis_step 106 11.8 0.005 0.005 2.647 2.647 gev_build_subspace 23 11.5 0.011 0.011 2.613 2.613 transfer_pw2rs_200 128 14.1 1.625 1.627 2.532 2.532 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.480 2.482 apply_single 120 13.8 0.001 0.001 2.479 2.481 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.416 2.441 2.422 2.447 dbcsr_mm_accdrv_process 9444 16.2 0.827 0.828 2.415 2.416 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.244 2.246 calculate_dm_sparse 117 9.7 0.001 0.001 2.224 2.225 copy_dbcsr_to_fm 143 10.8 0.087 0.088 2.185 2.193 pw_poisson_set 118 11.5 0.005 0.005 2.138 2.140 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.976 1.976 pw_integral_ab_c1d_c1d_gs 117 11.5 1.903 1.905 1.919 1.921 multiply_cannon_sync_h2d 4154 15.5 1.790 1.826 1.790 1.826 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.810 1.811 qs_ot_get_p 120 10.5 0.001 0.001 1.790 1.795 pw_axpy 1170 12.0 1.630 1.630 1.630 1.630 dbcsr_to_fm_plan_create 14 12.8 1.494 1.515 1.624 1.626 dbcsr_special_finalize 6231 15.5 0.036 0.036 1.596 1.599 dbcsr_complete_redistribute 309 11.8 0.575 0.587 1.415 1.571 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.537 1.537 dbcsr_merge_single_wm 4154 16.5 0.138 0.139 1.478 1.482 cp_fm_cholesky_invert 14 10.8 1.433 1.433 1.433 1.433 mp_sendrecv_dv 479 12.8 1.267 1.388 1.267 1.388 calculate_rho_core 11 7.9 0.171 0.172 1.319 1.378 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.212 1.367 multiply_cannon_metrocomm1 4154 15.5 0.013 0.013 1.295 1.338 calculate_first_density_matrix 1 7.0 0.000 0.000 1.258 1.258 jit_kernel_multiply 10 15.0 1.042 1.046 1.042 1.046 dbcsr_sort_data 4154 17.5 1.033 1.035 1.033 1.035 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.993 0.994 mp_sum_d 3821 11.6 0.573 0.935 0.573 0.935 build_core_ppnl_forces 11 5.9 0.856 0.874 0.856 0.874 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.853 0.853 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.844 0.845 grid_create_task_list 11 9.9 0.809 0.829 0.809 0.829 dbcsr_copy 7924 13.4 0.210 0.210 0.822 0.828 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.621 0.775 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.714 0.729 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.727 0.727 calculate_ecore_overlap 22 5.9 0.001 0.002 0.363 0.716 qs_init_subsys 1 2.0 0.001 0.001 0.711 0.711 qs_env_setup 1 3.0 0.000 0.000 0.701 0.702 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.701 0.702 pw_env_rebuild 1 5.0 0.000 0.000 0.701 0.702 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.696 0.696 cp_fm_diag_elpa_base 19 14.0 0.685 0.688 0.695 0.696 make_images_pack 4154 15.5 0.676 0.680 0.690 0.694 cp_fm_cholesky_decompose 28 10.5 0.687 0.689 0.687 0.689 pw_grid_setup 4 6.0 0.000 0.000 0.673 0.674 dbcsr_dot 1125 12.2 0.593 0.599 0.665 0.668 pw_grid_setup_internal 4 7.0 0.008 0.008 0.661 0.662 dbcsr_finalize 4569 14.0 0.063 0.064 0.657 0.662 cp_fm_uplo_to_full 47 13.4 0.456 0.620 0.456 0.620 transfer_rs2pw_70 117 11.9 0.399 0.399 0.575 0.577 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.564 0.566 dbcsr_copy_into_existing 22 7.9 0.555 0.562 0.556 0.562 dbcsr_merge_all 4154 15.2 0.186 0.188 0.557 0.562 make_basis_sm 14 9.3 0.001 0.001 0.559 0.560 acc_transpose_blocks 4154 15.5 0.021 0.021 0.554 0.556 pw_zero 585 13.0 0.543 0.549 0.543 0.549 dbcsr_mm_accdrv_process_sort 9444 17.2 0.545 0.548 0.545 0.548 pw_grid_sort 4 8.0 0.395 0.395 0.534 0.536 mp_alltoall_d11v 1526 13.9 0.489 0.500 0.489 0.500 transfer_pw2rs_70 117 14.5 0.322 0.322 0.496 0.496 dbcsr_sort_indices 10944 16.6 0.464 0.465 0.464 0.465 ot_scf_init 14 7.8 0.002 0.002 0.436 0.440 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.436 0.438 calculate_ptrace_kp 234 9.5 0.001 0.001 0.436 0.437 parallel_gemm_fm_cosma 96 8.9 0.429 0.431 0.429 0.431 mp_sum_l 6262 13.5 0.367 0.430 0.367 0.430 compute_matrix_w 11 5.9 0.000 0.000 0.401 0.403 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.401 0.403 reorthogonalize_vectors 10 9.0 0.000 0.000 0.396 0.397 mp_alltoall_i22 504 14.0 0.212 0.366 0.212 0.366 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.238 0.239 0.363 0.364 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.351 0.351 dbcsr_add_d 1879 13.1 0.003 0.003 0.340 0.343 dbcsr_add_anytype 1879 14.1 0.179 0.182 0.337 0.340 distribute_tasks 11 9.9 0.336 0.339 0.336 0.339 setup_rec_index_2d 4154 14.5 0.313 0.316 0.313 0.316 pw_scale 468 12.0 0.309 0.314 0.309 0.314 integrate_v_core_rspace 11 7.9 0.059 0.059 0.279 0.279 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.277 0.278 dbcsr_mm_multrec_finalize 2077 17.5 0.023 0.023 0.272 0.273 dbcsr_make_untransposed_blocks 2537 13.5 0.254 0.256 0.267 0.268 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.268 acc_transpose_blocks_kernels 4154 16.5 0.054 0.054 0.258 0.260 pw_multiply_with 117 11.5 0.257 0.258 0.257 0.258 build_core_ppnl 11 7.9 0.250 0.252 0.250 0.252 dbcsr_mm_sched_finalize 2077 18.5 0.244 0.246 0.249 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.743, 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=129.17399999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.088, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.36, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.276, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=13.256, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=11.589, 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 0.270 0.272 939.535 939.557 qs_mol_dyn_low 1 2.0 0.004 0.004 936.984 937.009 qs_forces 11 3.9 0.002 0.002 936.932 936.954 qs_energies 11 4.9 0.001 0.001 840.741 840.761 scf_env_do_scf 11 5.9 0.001 0.002 800.410 800.429 velocity_verlet 10 3.0 0.002 0.002 746.244 746.245 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 719.276 719.293 rebuild_ks_matrix 117 8.5 0.001 0.001 644.022 644.039 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.027 644.021 644.039 qs_ks_update_qs_env 119 7.8 0.001 0.001 564.870 564.884 fft_wrap_pw1pw2 3053 12.6 0.073 0.074 453.737 454.232 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 435.457 435.779 qs_vxc_create 117 10.5 0.003 0.003 397.282 397.293 xc_vxc_pw_create 117 11.5 5.018 5.019 397.280 397.291 xc_rho_set_and_dset_create 117 12.5 6.345 6.352 262.189 262.354 qs_rho_update_rho_low 117 7.9 0.001 0.001 234.397 234.404 calculate_rho_elec 234 8.9 7.345 7.351 234.395 234.402 pw_gpu_c1dr3d_3d_ps 1521 15.1 128.480 128.673 227.097 227.279 pw_gpu_r3dc1d_3d_ps 1532 14.1 130.521 130.539 226.548 226.861 xc_pw_derive 702 13.5 0.011 0.011 194.905 195.122 sum_up_and_integrate 117 10.5 0.007 0.007 191.048 191.197 integrate_v_rspace 234 11.5 0.276 0.279 190.155 190.301 density_rs2pw 234 9.9 0.020 0.020 172.323 172.656 xc_functional_eval 234 13.5 0.004 0.004 154.814 155.015 libxc_spin_unpolarized_eval 234 14.5 154.350 154.551 154.810 155.011 xc_pw_divergence 117 12.5 0.006 0.006 128.711 128.894 potential_pw2rs 234 12.5 0.295 0.299 102.044 102.321 grid_integrate_task_list 234 12.5 87.834 88.253 87.834 88.253 init_scf_loop 13 6.8 0.001 0.001 81.083 81.085 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.589 79.591 mp_alltoall_z22v 3053 16.6 76.060 76.916 76.060 76.916 grid_collocate_task_list 234 9.9 54.586 54.926 54.586 54.926 yz_to_x 1532 15.1 7.833 7.870 46.887 47.293 x_to_yz 1521 16.1 9.322 9.326 46.328 46.745 transfer_rs2pw 947 10.9 0.020 0.021 37.235 37.587 transfer_rs2pw_400 245 11.8 26.762 26.849 32.626 32.958 pw_gpu_sf 1521 16.1 32.067 32.110 32.067 32.110 pw_gpu_fg 1532 15.1 31.461 31.546 31.461 31.546 transfer_pw2rs 947 13.5 0.016 0.017 30.796 30.801 transfer_pw2rs_400 245 14.3 22.033 22.145 27.414 27.415 init_scf_run 11 5.9 0.000 0.000 25.492 25.493 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.491 25.492 wfi_extrapolate 11 7.9 0.002 0.002 21.703 21.703 pw_gpu_ffc 1521 16.1 20.193 20.193 20.193 20.193 dbcsr_multiply_generic 2139 12.6 0.147 0.147 19.349 19.512 pw_poisson_solve 117 10.5 0.003 0.003 18.014 18.018 pw_gpu_cff 1532 15.1 17.517 17.527 17.517 17.527 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.348 16.579 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.327 14.536 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.342 14.342 qs_scf_new_mos 106 7.8 0.001 0.001 13.947 13.953 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.946 13.952 pw_derive 1053 13.8 12.484 12.493 12.484 12.493 ot_scf_mini 106 9.8 0.003 0.003 12.483 12.484 multiply_cannon 2139 13.6 0.325 0.329 9.607 9.625 pw_copy 2223 13.1 9.269 9.273 9.269 9.273 mp_waitall_1 60839 17.0 9.003 9.106 9.003 9.106 prepare_preconditioner 13 7.8 0.000 0.000 9.024 9.028 make_preconditioner 13 8.8 0.000 0.000 9.024 9.028 pw_integral_ab_c1d_c1d_gs 117 11.5 8.622 8.676 8.841 8.842 multiply_cannon_loop 2139 14.6 0.258 0.258 8.529 8.542 build_core_ppl_forces 11 5.9 8.276 8.443 8.276 8.443 make_m2s 4278 13.6 0.043 0.044 7.776 7.781 make_images 4278 14.6 1.065 1.071 7.586 7.591 mp_sendrecv_dv 947 12.9 7.117 7.561 7.117 7.561 ot_mini 106 10.8 0.001 0.001 7.519 7.521 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.343 7.376 pw_poisson_set 118 11.5 0.006 0.006 6.817 6.821 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.610 6.622 pw_axpy 1638 11.7 6.088 6.105 6.088 6.105 build_kinetic_matrix_low 22 6.9 5.316 5.324 5.401 5.408 calculate_rho_core 11 7.9 0.456 0.457 5.201 5.213 qs_ot_get_derivative 106 11.8 0.002 0.002 4.891 4.894 build_overlap_matrix_low 22 6.9 4.804 4.811 4.877 4.883 multiply_cannon_multrec 4278 15.6 1.846 1.886 4.528 4.580 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.186 4.334 make_full_single_inverse 13 9.8 0.002 0.002 4.257 4.257 make_images_data 4278 15.6 0.054 0.054 4.020 4.024 transfer_rs2pw_140 234 11.9 2.865 2.866 3.875 3.905 hybrid_alltoall_any 4278 16.6 2.775 2.781 3.788 3.793 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.963 3.013 build_core_ppl 11 7.9 2.795 2.819 2.795 2.819 transfer_pw2rs_140 234 14.5 1.736 1.737 2.722 2.731 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.699 2.700 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.654 2.655 ot_diis_step 106 11.8 0.005 0.005 2.611 2.611 gev_build_subspace 22 11.5 0.011 0.011 2.486 2.486 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.417 2.425 apply_single 119 13.8 0.001 0.001 2.416 2.425 dbcsr_mm_accdrv_process 9536 16.3 0.988 1.100 2.408 2.416 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.314 2.317 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.288 2.296 2.293 2.302 calculate_dm_sparse 117 9.7 0.001 0.001 2.210 2.216 copy_dbcsr_to_fm 138 10.8 0.081 0.083 2.198 2.201 pw_zero 702 12.6 2.190 2.191 2.190 2.191 qs_init_subsys 1 2.0 0.001 0.001 2.186 2.186 qs_env_setup 1 3.0 0.000 0.000 2.177 2.178 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.176 2.177 pw_env_rebuild 1 5.0 0.000 0.000 2.176 2.177 pw_grid_setup 4 6.0 0.000 0.000 2.108 2.109 pw_grid_setup_internal 4 7.0 0.021 0.021 2.073 2.074 qs_create_task_list 11 7.9 0.000 0.000 1.902 1.948 generate_qs_task_list 11 8.9 0.973 0.982 1.902 1.948 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.931 1.935 multiply_cannon_sync_h2d 4278 15.6 1.814 1.901 1.814 1.901 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.829 1.830 qs_ot_get_p 119 10.6 0.001 0.001 1.816 1.821 pw_grid_sort 4 8.0 1.271 1.274 1.722 1.724 dbcsr_to_fm_plan_create 13 12.8 1.509 1.552 1.641 1.648 dbcsr_special_finalize 6417 15.6 0.035 0.035 1.553 1.554 dbcsr_complete_redistribute 299 11.7 0.561 0.567 1.362 1.506 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.496 1.500 mp_sum_d 3883 11.6 1.114 1.442 1.114 1.442 dbcsr_merge_single_wm 4278 16.6 0.135 0.138 1.435 1.436 integrate_v_core_rspace 11 7.9 0.124 0.126 1.378 1.380 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.318 1.337 cp_fm_cholesky_invert 13 10.8 1.320 1.320 1.320 1.320 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.156 1.307 calculate_first_density_matrix 1 7.0 0.000 0.000 1.247 1.247 pw_scale 585 11.9 1.153 1.156 1.153 1.156 dbcsr_sort_data 4278 17.6 0.994 0.996 0.994 0.996 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.990 0.991 jit_kernel_multiply 10 15.0 0.871 0.976 0.871 0.976 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=939.535, 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=362.28999999999996, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=154.35, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=130.521, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=128.48, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.834, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.06, 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 0.026 93.832 93.833 qs_energies 1 2.0 0.001 0.001 92.305 92.305 scf_env_do_scf 1 3.0 0.000 0.000 91.230 91.230 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 91.230 91.230 qs_scf_new_mos_kp 10 5.0 0.000 0.000 88.684 88.758 do_general_diag_kp 10 6.0 35.832 35.913 88.684 88.758 cp_cfm_geeig_local 15060 7.0 33.105 33.255 33.105 33.255 kpoint_density_transform 10 7.0 0.014 0.015 18.193 18.198 kpoint_density_transform_regul 10 8.0 0.160 0.167 18.164 18.164 kp_density_fft 10 9.0 2.192 2.199 14.446 14.447 k_grid_to_cell_fft 910 10.0 3.021 3.037 10.094 10.108 fft3d_s 28881 11.0 7.047 7.075 7.074 7.104 mp_alltoall_z11v 910 10.0 2.161 2.183 2.161 2.183 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.892 1.966 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=93.832, 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=12.634999999999991, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=35.832, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=33.105, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.047, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=3.021, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.192, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.022 101.913 101.914 qs_energies 1 2.0 0.000 0.000 101.531 101.535 mp2_main 1 3.0 0.000 0.000 94.319 94.323 mp2_gpw_main 1 4.0 0.113 0.114 92.376 92.380 rpa_ri_compute_en 1 5.0 0.000 0.000 86.029 86.034 rpa_num_int 1 6.0 0.000 0.001 86.020 86.025 compute_mat_P_omega 1 7.0 0.001 0.002 68.872 68.873 compute_mat_P_omega_contract 10 8.0 9.359 9.361 68.551 68.562 dbt_total 2336 9.6 0.021 0.021 59.855 59.855 dbt_contract 787 11.0 0.434 0.440 39.212 39.212 dbt_tas_total 1149 12.2 0.125 0.127 37.488 37.489 dbt_tas_multiply 807 12.1 0.003 0.004 36.774 36.778 dbt_tas_dbm 807 14.1 0.006 0.006 28.492 28.492 dbm_multiply 807 16.1 27.198 27.825 27.198 27.825 compute_mat_P_omega_calc_M_occ 250 9.0 9.349 9.356 24.725 24.725 dbt_copy 1107 10.7 0.066 0.066 20.943 21.060 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.565 19.276 dbt_reshape 594 11.8 0.020 0.020 12.901 12.991 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 11.480 11.480 compute_QP_energies 1 7.0 0.000 0.000 11.139 11.140 compute_self_energy_cubic_gw 1 8.0 0.158 0.162 11.139 11.139 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.041 9.042 dbt_tas_reserve_blocks_index 2761 14.4 0.532 0.536 8.732 8.767 dbm_reserve_blocks 3129 15.3 8.492 8.521 8.492 8.521 dbt_tas_mm_2 251 15.0 0.003 0.003 7.691 7.691 dbt_reserve_blocks_index 1842 13.1 0.231 0.233 6.909 6.916 dbt_reserve_blocks_index_array 1784 12.2 0.008 0.008 6.698 6.725 scf_env_do_scf 1 3.0 0.000 0.000 6.557 6.557 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.557 6.557 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 6.223 6.223 contract_cubic_gw 21 9.0 0.000 0.000 6.137 6.137 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.037 5.101 multiply_cannon 30 9.1 0.016 0.019 4.837 4.899 exchange_matrix_buffers 595 12.8 1.723 1.754 4.851 4.859 multiply_cannon_loop 30 10.1 0.004 0.004 4.779 4.841 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 4.684 4.711 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.547 4.562 dbt_tas_copy 511 11.5 2.539 2.546 4.412 4.452 multiply_cannon_multrec 60 11.1 0.253 0.260 4.154 4.233 dbcsr_mm_accdrv_process 328 12.3 0.425 0.828 3.606 3.678 jit_kernel_multiply 17 11.4 3.173 3.648 3.173 3.648 qs_scf_new_mos 17 5.0 0.000 0.000 3.422 3.473 mp_waitall_1 1493 13.0 3.266 3.312 3.266 3.312 mp_sync 8688 11.6 2.567 3.072 2.567 3.072 fft_wrap_pw1pw2 301 10.2 0.006 0.007 2.747 2.753 dbt_reshape_reserve 594 12.8 0.004 0.004 2.557 2.618 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.308 0.310 2.400 2.573 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.004 2.567 2.569 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.533 2.534 rebuild_ks_matrix 17 6.0 0.000 0.000 2.528 2.529 build_3c_integrals 5 6.0 1.621 1.649 2.259 2.432 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.383 2.384 dbm_copy 1614 15.1 2.347 2.350 2.347 2.350 dbt_split_copyback 70 10.6 0.913 0.928 2.291 2.295 compute_W_cubic_GW 10 7.0 0.001 0.001 2.089 2.092 dbt_reshape_unpack 594 12.8 2.053 2.068 2.053 2.068 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=101.913, 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=44.248999999999995, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.198, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=9.359, 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=9.349, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.492, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.266, 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 0.026 0.027 185.196 185.199 qs_forces 1 2.0 0.000 0.000 184.711 184.714 rebuild_ks_matrix 7 6.6 0.000 0.000 180.256 180.259 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 180.256 180.259 hfx_ks_matrix 7 8.6 0.000 0.000 176.277 176.280 dbt_total 849 11.0 0.009 0.009 112.056 112.058 hfx_ri_update_ks 7 9.6 0.000 0.000 99.150 99.151 hfx_ri_update_ks_Pmat 7 10.6 32.444 32.630 99.146 99.148 qs_energies 1 3.0 0.000 0.000 95.472 95.474 scf_env_do_scf 1 4.0 0.000 0.000 93.415 93.416 qs_ks_update_qs_env 8 6.0 0.000 0.000 91.074 91.076 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 89.186 89.188 hfx_ri_update_forces 1 7.0 1.592 1.596 77.125 77.127 dbt_contract 207 12.4 1.253 1.257 70.912 70.913 dbt_tas_total 369 13.4 0.091 0.091 67.827 67.828 dbt_tas_multiply 216 13.5 0.001 0.001 65.054 65.091 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 50.013 50.014 dbt_tas_dbm 216 15.5 0.002 0.002 49.934 49.935 hfx_ri_forces_Pmat_3c 1 8.0 5.833 5.918 47.745 47.854 dbm_multiply 216 17.5 47.219 47.533 47.219 47.533 init_scf_loop 2 5.0 0.000 0.000 43.401 43.402 dbt_copy 423 11.8 0.043 0.044 36.762 36.832 precalc_derivatives 1 8.0 2.278 2.293 22.925 22.926 dbt_reshape 175 13.2 0.008 0.008 22.763 22.807 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 20.589 20.589 dbt_tas_mm_2 91 16.5 0.001 0.001 20.227 20.228 dbt_tas_reserve_blocks_index 1170 15.4 1.515 1.516 17.103 17.367 dbm_reserve_blocks 1338 16.2 16.245 16.507 16.245 16.507 dbt_tas_mm_3T 77 17.1 0.000 0.001 15.542 15.746 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.565 15.565 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.481 13.481 dbt_reserve_blocks_index 736 14.4 0.508 0.512 13.041 13.233 dbt_reserve_blocks_index_array 706 13.4 0.006 0.006 12.746 12.947 build_3c_derivatives 3 9.0 2.395 2.416 12.059 12.060 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.870 11.910 dbt_tas_copy 248 12.5 4.298 4.318 8.616 8.679 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 7.701 7.701 mp_sync 2901 12.8 6.454 6.637 6.454 6.637 dbt_reshape_reserve 175 14.2 0.002 0.002 5.855 5.919 dbt_tas_replicate 168 15.1 2.524 2.625 5.863 5.874 exchange_matrix_buffers 175 14.2 2.581 2.624 5.626 5.634 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.560 5.560 dbt_reshape_pack_perm 131 14.2 5.497 5.524 5.497 5.524 dbt_crop 219 13.5 3.672 3.674 5.248 5.284 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.779 4.791 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.637 4.673 mp_waitall_2 672 17.2 4.626 4.662 4.626 4.662 dbt_tas_reserve_blocks_templat 266 13.6 0.108 0.110 4.379 4.465 dbt_reshape_unpack 175 14.2 4.134 4.134 4.134 4.134 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.880 3.913 dbcsr_multiply_generic 161 10.8 0.008 0.008 3.706 3.729 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=185.196, 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=77.00099999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.219, 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=32.444, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.245, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=6.454, 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=5.833, 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 0.014 106.119 106.120 qs_energies 1 2.0 0.000 0.000 105.906 105.908 mp2_main 1 3.0 0.000 0.000 98.494 98.496 mp2_gpw_main 1 4.0 0.001 0.002 97.973 97.974 mp2_ri_gpw_compute_in 1 5.0 0.597 0.599 52.628 52.649 mp2_ri_gpw_compute_en 1 5.0 0.100 0.101 45.278 45.297 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.195 44.214 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.859 12.865 42.480 42.480 dbcsr_multiply_generic 2666 8.0 0.160 0.166 23.939 23.990 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 22.907 22.959 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.755 0.759 16.944 16.953 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.220 16.269 local_gemm 1040 8.0 16.190 16.194 16.190 16.194 make_m2s 5332 9.0 0.056 0.056 13.278 13.437 make_images 5332 10.0 2.319 2.333 13.085 13.236 multiply_cannon 2666 9.0 0.412 0.412 9.965 10.083 make_images_data 5332 11.0 0.071 0.073 8.990 9.106 hybrid_alltoall_any 5332 12.0 8.787 8.900 8.813 8.927 multiply_cannon_loop 2666 10.0 0.204 0.209 8.740 8.920 fft_wrap_pw1pw2 26668 10.4 0.145 0.148 7.853 7.924 get_2c_integrals 1 6.0 0.005 0.005 7.835 7.835 collocate_function 1328 8.0 5.425 5.450 7.538 7.662 integrate_v_rspace 1338 8.0 0.615 0.617 7.448 7.510 compute_2c_integrals 1 7.0 0.008 0.008 7.246 7.246 compute_2c_integrals_loop_lm 1 8.0 0.023 0.024 7.064 7.068 mp2_eri_2c_integrate_gpw 1 9.0 2.184 2.197 7.040 7.044 scf_env_do_scf 1 3.0 0.000 0.000 6.432 6.433 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.432 6.433 mp2_ri_gpw_compute_en_comm 221 7.0 1.063 1.072 6.031 6.087 mp2_ri_gpw_compute_en_ener 1040 7.0 5.487 5.546 5.487 5.546 grid_integrate_task_list 1338 9.0 5.463 5.502 5.463 5.502 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.293 3.313 4.811 4.830 qs_scf_new_mos 10 5.0 0.000 0.000 4.739 4.745 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.547 4.648 multiply_cannon_multrec 2676 11.0 1.994 2.034 4.236 4.294 mp_sendrecv_dm3 442 8.0 3.924 3.970 3.924 3.970 pw_gpu_r3dc1d_3d 13282 12.2 3.873 3.896 3.873 3.896 eigensolver 11 5.8 0.001 0.002 3.492 3.496 potential_pw2rs 2666 10.0 0.102 0.103 2.754 2.891 pw_gpu_c1dr3d_3d 13280 12.7 2.698 2.798 2.698 2.798 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.786 2.787 cp_fm_diag_elpa_base 11 7.8 2.700 2.718 2.785 2.785 collocate_single_gaussian 1328 10.0 0.098 0.099 2.302 2.473 replicate_iaK_2intgroup 1 6.0 2.237 2.238 2.378 2.379 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.205 2.367 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.332 2.357 multiply_cannon_sync_h2d 2676 11.0 2.159 2.308 2.159 2.308 fill_local_i_aL 884 7.5 2.202 2.202 2.202 2.202 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=106.119, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=57.333, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.19, 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=12.859, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.787, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=5.487, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.463, 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 0.109 0.113 185.657 185.659 qs_energies 1 2.0 0.000 0.000 184.426 184.432 scf_env_do_scf 1 3.0 0.000 0.000 169.984 169.987 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 169.984 169.986 qs_ks_update_qs_env 15 5.0 0.000 0.000 87.276 87.295 rebuild_ks_matrix 15 6.0 0.000 0.000 87.146 87.165 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 87.146 87.165 fft_wrap_pw1pw2 1071 10.6 0.028 0.029 56.174 56.215 qs_scf_new_mos 15 5.0 0.001 0.001 52.470 52.494 eigensolver 15 6.0 0.002 0.002 47.379 47.460 qs_vxc_create 15 8.0 0.174 0.174 43.554 43.554 sum_up_and_integrate 15 8.0 0.001 0.001 42.052 42.069 integrate_v_rspace 15 9.0 0.031 0.031 42.025 42.042 grid_integrate_task_list 15 10.0 34.208 34.228 34.208 34.228 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.914 29.914 calculate_rho_elec 16 6.0 0.192 0.192 29.914 29.914 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.888 28.894 cp_fm_diag_elpa_base 15 8.0 27.039 27.623 28.882 28.882 calculate_vxc_nlvdw 15 9.0 1.133 1.135 28.209 28.212 pw_gpu_r3dc1d_3d_ps 516 12.6 6.427 6.433 28.149 28.186 fft_wrap_pw1pw2_150 735 11.9 0.004 0.005 28.165 28.167 pw_gpu_c1dr3d_3d_ps 555 12.7 5.686 5.688 27.991 27.995 grid_collocate_task_list 16 7.0 17.471 17.489 17.471 17.489 cp_fm_cholesky_restore 45 7.0 16.558 17.299 16.558 17.299 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 15.152 15.165 vdW_theta_forward 15 10.0 0.617 0.617 12.603 12.607 density_rs2pw 16 7.0 0.002 0.002 12.240 12.251 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.700 10.701 vdW_theta_inverse 15 10.0 0.416 0.417 9.974 9.975 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.280 9.358 mp_alltoall_z22v 1071 14.6 9.353 9.358 9.353 9.358 pw_gpu_ffc 555 13.7 9.324 9.337 9.324 9.337 pw_gpu_cff 516 13.6 9.111 9.148 9.111 9.148 xc_vxc_pw_create 15 9.0 0.191 0.194 8.165 8.168 potential_pw2rs 15 10.0 0.007 0.007 7.787 7.790 pw_gpu_fg 516 13.6 7.162 7.165 7.162 7.165 pw_gpu_sf 555 13.7 7.090 7.100 7.090 7.100 x_to_yz 555 13.7 0.967 0.968 5.858 5.859 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.792 5.801 yz_to_x 516 13.6 0.927 0.931 5.389 5.397 build_core_ppnl 1 5.0 5.235 5.247 5.235 5.247 prepare_nlvdw_density 15 9.0 0.071 0.072 5.245 5.247 xc_pw_derive 90 11.0 0.001 0.001 5.152 5.196 cp_fm_uplo_to_full 30 8.0 3.773 5.011 3.773 5.011 xc_rho_set_and_dset_create 15 10.0 0.132 0.133 4.489 4.533 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.838 3.865 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=185.657, 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=81.028, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.208, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.039, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.471, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.558, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.353, 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 2.126 2.159 169.833 169.835 qs_energies 1 2.0 0.000 0.000 167.581 167.581 ls_scf 1 3.0 0.000 0.000 160.224 160.226 ls_scf_main 1 4.0 0.000 0.001 148.260 148.261 density_matrix_trs4 5 5.0 0.003 0.003 116.999 117.056 dbcsr_multiply_generic 95 6.2 0.174 0.175 104.094 104.166 multiply_cannon 95 7.2 2.502 2.595 73.240 73.370 multiply_cannon_loop 95 8.2 0.181 0.183 61.529 61.704 multiply_cannon_multrec 190 9.2 47.168 47.199 52.773 52.809 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.149 29.207 make_m2s 190 7.2 0.016 0.016 25.768 25.778 make_images 190 8.2 5.842 6.045 25.193 25.201 matrix_ls_to_qs 5 6.0 0.000 0.000 19.311 19.340 dbcsr_complete_redistribute 11 7.5 11.898 12.011 16.623 16.694 matrix_decluster 5 7.0 0.000 0.000 15.161 15.227 arnoldi_extremal 6 6.2 0.000 0.000 12.179 12.180 arnoldi_normal_ev 6 7.2 0.005 0.005 12.179 12.180 build_subspace 12 8.2 0.034 0.034 11.934 11.935 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.721 11.808 rebuild_ks_matrix 6 7.2 0.000 0.000 11.259 11.264 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.259 11.264 build_dftb_coulomb 6 9.2 0.886 0.900 10.929 10.934 dbcsr_matrix_vector_mult 310 9.0 0.081 0.083 10.813 10.875 make_images_data 190 9.2 0.006 0.006 10.324 10.544 dbcsr_matrix_vector_mult_local 310 10.0 10.265 10.330 10.269 10.334 ls_scf_init_scf 1 4.0 0.000 0.000 10.170 10.171 hybrid_alltoall_any 201 10.0 6.855 6.880 9.943 10.160 tb_ewald_overlap 6 10.2 9.721 9.866 9.721 9.866 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.245 8.251 calculate_norms 380 9.2 7.962 8.158 7.962 8.158 dbcsr_finalize 277 7.6 0.110 0.114 8.003 8.022 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.508 7.511 dbcsr_merge_all 247 8.6 1.539 1.651 7.338 7.360 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.293 7.294 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.671 6.714 build_neighbor_lists_sab_tbe 1 5.0 6.480 6.523 6.480 6.523 setup_rec_index_2d 190 8.2 5.192 5.209 5.192 5.209 dbcsr_special_finalize 285 9.2 0.005 0.005 5.135 5.164 dbcsr_copy 443 8.0 0.968 1.000 5.130 5.135 dbcsr_sort_indices 643 10.1 4.954 4.979 4.954 4.979 dbcsr_add_d 130 6.0 0.001 0.001 4.540 4.639 dbcsr_add_anytype 130 7.0 1.903 1.905 4.539 4.638 dbcsr_mm_accdrv_process 8119 10.0 0.494 0.507 4.460 4.524 dbcsr_copy_into_existing 5 8.0 4.149 4.186 4.149 4.187 dbcsr_mm_accdrv_process_sort 8119 11.0 3.966 4.016 3.966 4.016 dbcsr_data_new 3509 9.3 3.970 4.006 3.970 4.006 mp_waitall_1 2666 10.6 3.626 3.802 3.626 3.802 tree_to_linear_d 11 10.5 3.733 3.786 3.733 3.786 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=169.833, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=82.819, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.168, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.898, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.265, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.721, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.962, 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 52.244 52.245 lib_test 1 2.0 0.000 0.000 52.235 52.236 dbcsr_run_tests 3 3.0 0.000 0.000 52.234 52.235 test_multiplies_multiproc 3 4.0 0.001 0.001 40.479 40.526 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.226 31.228 multiply_cannon 9 6.0 0.149 0.278 20.391 21.024 multiply_cannon_loop 9 7.0 0.003 0.003 18.884 19.401 multiply_cannon_multrec 18 8.0 9.969 10.447 17.543 18.093 dbcsr_make_random_matrix 9 4.0 8.163 8.187 11.605 11.648 dbcsr_finalize 27 5.7 0.001 0.001 7.909 7.922 dbcsr_merge_all 18 6.5 3.964 3.972 7.785 7.793 dbcsr_mm_accdrv_process 8199 9.0 1.312 1.482 7.345 7.413 dbcsr_redistribute 9 5.0 3.843 3.881 6.454 6.480 make_m2s 18 6.0 0.001 0.001 5.381 5.395 make_images 18 7.0 0.374 0.381 5.344 5.357 dbcsr_mm_accdrv_process_sort 8199 10.0 4.988 5.033 4.988 5.033 make_images_data 18 8.0 0.001 0.001 3.163 3.188 hybrid_alltoall_any 18 9.0 2.608 2.631 3.108 3.131 mp_alltoall_d11v 27 6.0 2.296 2.313 2.296 2.313 tree_to_linear_d 9 7.0 1.955 1.970 1.955 1.970 dbcsr_data_copy_aa2 18 7.5 1.716 1.717 1.716 1.717 dbcsr_data_release 507 7.7 1.513 1.514 1.513 1.514 mp_sum_l 63 4.8 0.713 1.360 0.713 1.360 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.713 1.360 jit_kernel_multiply 6 10.0 1.046 1.193 1.046 1.193 dbcsr_checksum 6 5.0 1.138 1.140 1.151 1.151 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.244, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.317, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.969, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.163, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.988, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.964, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.843, 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 0.046 0.048 220.776 220.778 qs_mol_dyn_low 1 2.0 0.004 0.004 219.055 219.091 qs_forces 6 3.8 0.001 0.001 135.415 135.417 qs_energies 6 4.8 0.001 0.001 127.530 127.532 scf_env_do_scf 6 5.8 0.000 0.001 120.159 120.160 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 112.578 112.579 velocity_verlet 5 3.0 0.003 0.003 106.428 106.484 rebuild_ks_matrix 119 8.1 0.001 0.001 92.795 92.801 qs_ks_build_kohn_sham_matrix 119 9.1 0.025 0.025 92.794 92.801 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.594 87.601 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 73.535 73.638 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 70.508 70.671 qs_vxc_create 119 10.1 0.002 0.002 58.919 58.919 xc_vxc_pw_create 119 11.1 1.630 1.631 58.917 58.917 qmmm_el_coupling 6 3.8 0.000 0.000 44.171 44.180 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 44.165 44.174 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.249 42.525 xc_pw_derive 714 13.1 0.010 0.010 41.039 41.150 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.884 10.885 39.467 39.499 qmmm_elec_gaussian_low_G 6 6.8 37.032 37.379 37.032 37.379 qmmm_forces 6 3.8 0.001 0.001 36.423 36.423 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 35.792 35.809 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.276 34.291 pw_gpu_r3dc1d_3d_ps 964 14.0 9.919 9.920 34.012 34.148 xc_rho_set_and_dset_create 119 12.1 2.600 2.637 29.496 29.551 qmmm_forces_gaussian_low_G 6 6.8 28.743 28.861 28.743 28.861 xc_pw_divergence 119 12.1 0.005 0.005 27.386 27.453 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.487 24.734 calculate_rho_elec 119 8.3 1.198 1.199 24.487 24.733 mp_alltoall_z22v 2059 16.4 18.773 18.851 18.773 18.851 density_rs2pw 119 9.3 0.008 0.008 18.108 18.318 sum_up_and_integrate 119 10.1 0.004 0.005 16.768 16.779 integrate_v_rspace 119 11.1 0.018 0.019 16.568 16.579 x_to_yz 1095 15.8 2.324 2.326 12.553 12.640 dbcsr_multiply_generic 2616 12.3 0.103 0.104 11.671 11.884 potential_pw2rs 119 12.1 0.035 0.035 10.878 10.878 yz_to_x 964 15.0 1.803 1.807 10.347 10.361 multiply_cannon 2616 13.3 0.237 0.237 9.938 10.255 qs_ks_ddapc 119 10.1 0.002 0.002 9.754 9.777 multiply_cannon_loop 2616 14.3 0.273 0.274 9.418 9.733 pw_gpu_sf 1095 15.8 9.252 9.289 9.252 9.289 pw_gpu_fg 964 15.0 8.316 8.456 8.316 8.456 init_scf_loop 6 6.8 0.000 0.000 7.578 7.578 qs_scf_new_mos 113 7.2 0.001 0.001 7.513 7.517 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.512 7.516 ot_scf_mini 113 9.2 0.002 0.002 7.216 7.220 multiply_cannon_multrec 5232 15.3 3.233 3.246 6.942 6.955 pw_gpu_ffc 1095 15.8 6.759 6.777 6.759 6.777 xc_functional_eval 238 13.1 0.003 0.003 5.679 5.707 grid_integrate_task_list 119 12.1 5.672 5.684 5.672 5.684 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.533 5.637 qmmm_forces_with_gaussian_LG 6 7.8 5.533 5.637 5.533 5.637 pw_gpu_cff 964 15.0 5.359 5.374 5.359 5.374 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.216 5.287 qmmm_elec_with_gaussian_LG 6 7.8 5.216 5.287 5.216 5.287 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.233 5.233 grid_collocate_task_list 119 9.3 5.148 5.180 5.148 5.180 pw_poisson_solve 125 9.9 0.003 0.003 4.879 4.895 ot_mini 113 10.2 0.001 0.001 4.854 4.859 init_scf_run 6 5.8 0.000 0.000 4.851 4.851 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.851 4.851 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=220.776, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=115.42500000000001, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=37.032, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.743, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.773, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.884, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.919, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 1db52cea0bed ---> 6dce07bc11fd Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 4e04d68fc614 ---> Removed intermediate container 4e04d68fc614 ---> d951bdc69fd3 Step 47/47 : ENTRYPOINT [] ---> Running in e8b9193983bf ---> Removed intermediate container e8b9193983bf ---> e08f60d84245 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e08f60d84245 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: 2026-10-25 01:12:40+00:00