StartDate: 2026-10-26 00:06:52+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 6344619bb7634addb99e0dfbcb8249b64ae01e37 CommitTime: 2026-10-25 20:07:42 +0100 CommitAuthor: RTChou76 CommitSubject: BSE: skip unused dielectric screening and slab construction (#6363) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=6344619bb7634addb99e0dfbcb8249b64ae01e37 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ea5b6bfdec24 Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 454e0740edea Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 4e16ff54f548 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 70f2243c789f Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 3239f666a777 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> acb73a5fa8cb Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ae45575f4e5f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 7bb7a9bc6db8 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> cc87210d98ba Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 514ef581bc66 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 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 ---> 6d4140f15c25 Step 35/47 : COPY ./data ./data ---> 1c688f918e6c Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> b58854860898 Step 37/47 : COPY ./cmake ./cmake ---> 40d83e0e0239 Step 38/47 : COPY ./CMakeLists.txt . ---> 10aacbe4e8d4 Step 39/47 : COPY ./CMakePresets.json . ---> aca8fd6db7ab Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 85f23c498238 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 66a99743f87a ==================== 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 (11.1s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 66a99743f87a ---> 3b82bfcf1d87 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 8e3045539eb6 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 1e3f9e51f3e8 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> d4f3e8f76e11 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 821ba61b8024 ============== 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 0.030 0.032 105.627 105.629 qs_mol_dyn_low 1 2.0 0.005 0.005 105.188 105.193 qs_forces 11 3.9 0.002 0.002 105.138 105.140 qs_energies 11 4.9 0.001 0.001 91.788 91.788 scf_env_do_scf 11 5.9 0.001 0.001 75.943 75.944 velocity_verlet 10 3.0 0.001 0.002 66.082 66.098 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.864 63.865 rebuild_ks_matrix 119 8.3 0.001 0.001 27.590 27.591 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.025 27.590 27.590 dbcsr_multiply_generic 2319 12.5 0.145 0.146 26.262 26.329 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.083 25.084 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.417 22.437 calculate_rho_elec 119 8.7 0.909 0.914 22.416 22.437 qs_scf_new_mos 108 7.5 0.001 0.001 21.382 21.390 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.381 21.389 ot_scf_mini 108 9.5 0.003 0.003 19.355 19.356 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.074 17.115 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.704 14.740 sum_up_and_integrate 119 10.3 0.004 0.004 14.508 14.582 integrate_v_rspace 119 11.3 0.218 0.218 14.411 14.484 multiply_cannon 2319 13.5 0.342 0.349 13.158 13.175 multiply_cannon_loop 2319 14.5 0.276 0.277 12.023 12.028 init_scf_loop 11 6.9 0.001 0.001 12.016 12.016 make_m2s 4638 13.5 0.044 0.044 11.353 11.366 density_rs2pw 119 9.7 0.007 0.007 11.113 11.249 make_images 4638 14.5 1.210 1.228 11.170 11.182 ot_mini 108 10.5 0.001 0.001 11.066 11.066 grid_collocate_task_list 119 9.7 10.356 10.447 10.356 10.447 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.011 10.255 pw_gpu_r3dc1d_3d_ps 606 13.1 2.372 2.376 8.773 8.774 prepare_preconditioner 11 7.9 0.000 0.000 8.695 8.697 make_preconditioner 11 8.9 0.000 0.000 8.695 8.697 pw_gpu_c1dr3d_3d_ps 595 14.2 2.256 2.277 8.272 8.313 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.286 8.286 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.500 7.770 grid_integrate_task_list 119 12.3 7.602 7.677 7.602 7.677 qs_ot_get_derivative 108 11.5 0.002 0.002 6.981 6.981 init_scf_run 11 5.9 0.000 0.000 6.893 6.893 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.893 6.893 make_images_data 4638 15.5 0.055 0.055 6.635 6.654 potential_pw2rs 119 12.3 0.036 0.037 6.591 6.593 multiply_cannon_multrec 4638 15.5 2.124 2.143 6.402 6.428 hybrid_alltoall_any 4638 16.5 4.878 4.908 6.404 6.425 build_core_ppl_forces 11 5.9 5.340 5.523 5.340 5.523 mp_alltoall_z22v 1201 15.6 4.376 4.415 4.376 4.415 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.347 4.397 ot_diis_step 108 11.5 0.006 0.006 4.065 4.065 wfi_extrapolate 11 7.9 0.001 0.001 4.031 4.031 dbcsr_mm_accdrv_process 9638 16.2 0.618 0.620 3.892 3.898 mp_waitall_1 65419 16.9 3.836 3.856 3.836 3.856 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.830 3.832 apply_single 119 13.6 0.001 0.001 3.830 3.831 qs_ot_get_p 119 10.4 0.001 0.001 3.607 3.608 copy_dbcsr_to_fm 153 11.3 0.141 0.143 3.605 3.606 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.515 3.570 calculate_dm_sparse 119 9.5 0.001 0.001 3.448 3.458 transfer_dbcsr_to_fm 11 10.9 0.032 0.039 3.198 3.207 multiply_cannon_sync_h2d 4638 15.5 3.154 3.161 3.154 3.161 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.085 3.085 transfer_rs2pw 487 10.6 0.008 0.008 2.701 2.868 dbcsr_to_fm_plan_create 11 12.9 2.536 2.558 2.840 2.860 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.839 2.840 build_kinetic_matrix_low 22 6.9 2.649 2.687 2.745 2.783 qs_create_task_list 11 7.9 0.000 0.000 2.639 2.744 generate_qs_task_list 11 8.9 1.219 1.235 2.639 2.744 yz_to_x 606 14.1 0.459 0.463 2.698 2.720 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.710 2.710 pw_poisson_solve 119 10.3 0.003 0.003 2.684 2.689 jit_kernel_multiply 12 16.0 2.652 2.657 2.652 2.657 x_to_yz 595 15.2 0.498 0.499 2.636 2.648 transfer_rs2pw_140 130 11.5 1.593 1.623 2.250 2.431 calculate_first_density_matrix 1 7.0 0.000 0.000 2.395 2.395 cp_fm_cholesky_invert 11 10.9 2.355 2.355 2.355 2.355 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.345 2.345 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.253 2.253 dbcsr_complete_redistribute 318 12.2 0.774 0.787 1.976 2.242 pw_gpu_fg 606 14.1 2.239 2.239 2.239 2.239 build_overlap_matrix_low 22 6.9 2.031 2.045 2.121 2.135 build_core_ppl 11 7.9 2.093 2.133 2.093 2.133 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.627, 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=73.07499999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.356, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.602, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.34, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.878, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.376, 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 98.359 98.359 qs_mol_dyn_low 1 2.0 0.004 0.005 97.900 97.902 qs_forces 11 3.9 0.002 0.002 97.850 97.851 qs_energies 11 4.9 0.001 0.001 84.375 84.376 scf_env_do_scf 11 5.9 0.001 0.001 67.567 67.568 velocity_verlet 10 3.0 0.001 0.002 63.168 63.186 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.406 55.406 rebuild_ks_matrix 107 8.3 0.001 0.001 25.455 25.456 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 25.455 25.456 dbcsr_multiply_generic 1999 12.5 0.132 0.133 24.498 24.517 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.868 22.869 qs_scf_new_mos 96 7.5 0.001 0.001 19.449 19.456 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.449 19.455 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.911 17.929 calculate_rho_elec 107 8.7 0.829 0.834 17.911 17.928 ot_scf_mini 96 9.5 0.003 0.003 17.621 17.622 fft_wrap_pw1pw2 1081 11.6 0.020 0.020 15.523 15.556 sum_up_and_integrate 107 10.3 0.004 0.004 13.474 13.503 integrate_v_rspace 107 11.3 0.201 0.201 13.386 13.414 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.360 13.375 multiply_cannon 1999 13.5 0.299 0.302 12.344 12.465 init_scf_loop 11 6.9 0.001 0.001 12.100 12.100 multiply_cannon_loop 1999 14.5 0.242 0.244 11.275 11.292 make_m2s 3998 13.5 0.039 0.039 10.575 10.688 make_images 3998 14.5 1.123 1.174 10.411 10.523 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.143 10.345 ot_mini 96 10.5 0.001 0.001 10.216 10.216 density_rs2pw 107 9.7 0.006 0.006 10.067 10.180 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.407 9.407 prepare_preconditioner 11 7.9 0.000 0.000 8.740 8.752 make_preconditioner 11 8.9 0.000 0.000 8.740 8.752 pw_gpu_r3dc1d_3d_ps 546 13.1 2.163 2.180 7.975 7.985 make_full_inverse_cholesky 11 9.9 0.002 0.002 7.514 7.794 pw_gpu_c1dr3d_3d_ps 535 14.2 2.039 2.057 7.522 7.565 grid_integrate_task_list 107 12.3 7.213 7.242 7.213 7.242 grid_collocate_task_list 107 9.7 6.982 7.061 6.982 7.061 init_scf_run 11 5.9 0.000 0.000 6.730 6.730 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.729 6.729 qs_ot_get_derivative 96 11.5 0.001 0.002 6.490 6.491 multiply_cannon_multrec 3998 15.5 1.890 1.907 6.215 6.264 make_images_data 3998 15.5 0.050 0.050 6.188 6.203 hybrid_alltoall_any 3998 16.5 4.499 4.606 5.981 5.997 potential_pw2rs 107 12.3 0.032 0.033 5.971 5.972 build_core_ppl_forces 11 5.9 5.422 5.599 5.422 5.599 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.528 4.744 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.429 4.511 mp_alltoall_z22v 1081 15.6 3.985 4.039 3.985 4.039 dbcsr_mm_accdrv_process 8494 16.1 0.499 0.696 3.969 3.997 wfi_extrapolate 11 7.9 0.001 0.001 3.829 3.829 qs_create_task_list 11 7.9 0.000 0.000 3.621 3.757 generate_qs_task_list 11 8.9 1.521 1.529 3.621 3.756 ot_diis_step 96 11.5 0.005 0.005 3.707 3.707 mp_waitall_1 56411 16.9 3.573 3.659 3.573 3.659 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.598 3.600 apply_single 107 13.6 0.001 0.001 3.597 3.600 copy_dbcsr_to_fm 147 11.2 0.149 0.159 3.505 3.516 calculate_dm_sparse 107 9.5 0.001 0.001 3.284 3.293 qs_ot_get_p 107 10.4 0.001 0.001 3.166 3.166 transfer_dbcsr_to_fm 11 10.9 0.040 0.051 3.108 3.129 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.120 3.121 jit_kernel_multiply 13 16.2 2.902 3.069 2.902 3.069 multiply_cannon_sync_h2d 3998 15.5 2.835 2.843 2.835 2.843 build_kinetic_matrix_low 22 6.9 2.686 2.705 2.783 2.802 dbcsr_to_fm_plan_create 11 12.9 2.504 2.612 2.752 2.762 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.750 2.750 transfer_rs2pw 439 10.6 0.007 0.007 2.496 2.676 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.657 2.658 yz_to_x 546 14.1 0.418 0.424 2.461 2.499 calculate_first_density_matrix 1 7.0 0.000 0.000 2.465 2.465 pw_poisson_solve 107 10.3 0.003 0.003 2.443 2.443 cp_fm_cholesky_invert 11 10.9 2.428 2.429 2.428 2.429 x_to_yz 535 15.2 0.450 0.453 2.392 2.398 dbcsr_complete_redistribute 306 12.1 0.741 0.812 2.016 2.295 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.283 2.286 transfer_rs2pw_140 118 11.5 1.460 1.483 2.089 2.282 build_core_ppl 11 7.9 2.155 2.224 2.155 2.224 build_overlap_matrix_low 22 6.9 2.022 2.024 2.114 2.115 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.808 2.090 qs_ot_p2m_diag 44 11.0 0.079 0.080 2.075 2.076 pw_gpu_fg 546 14.1 2.017 2.024 2.017 2.024 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.359, 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=70.258, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.213, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.982, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=5.422, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.499, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.985, 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 0.048 0.052 245.198 245.200 qs_mol_dyn_low 1 2.0 0.005 0.005 244.426 244.427 qs_forces 11 3.9 0.002 0.002 244.376 244.378 qs_energies 11 4.9 0.001 0.001 209.327 209.330 velocity_verlet 10 3.0 0.001 0.002 192.765 192.784 scf_env_do_scf 11 5.9 0.001 0.001 187.521 187.522 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 163.020 163.021 rebuild_ks_matrix 117 8.5 0.001 0.001 121.527 121.542 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 121.526 121.541 qs_ks_update_qs_env 120 7.8 0.001 0.001 107.723 107.738 fft_wrap_pw1pw2 2000 12.9 0.046 0.046 70.870 70.886 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.152 67.159 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.248 62.256 calculate_rho_elec 117 8.9 1.311 1.316 62.248 62.255 qs_vxc_create 117 10.5 0.002 0.002 62.238 62.242 xc_vxc_pw_create 117 11.5 1.520 1.527 62.236 62.239 sum_up_and_integrate 117 10.5 0.005 0.005 44.726 44.778 integrate_v_rspace 117 11.5 0.136 0.138 44.533 44.586 grid_collocate_task_list 117 9.9 42.134 42.243 42.134 42.243 xc_pw_derive 702 13.5 0.009 0.009 39.369 39.394 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.749 10.788 38.114 38.115 xc_rho_set_and_dset_create 117 12.5 0.936 0.943 34.212 34.226 grid_integrate_task_list 117 12.5 33.357 33.407 33.357 33.407 pw_gpu_r3dc1d_3d_ps 947 14.5 9.589 9.598 32.699 32.714 xc_pw_divergence 117 12.5 0.005 0.005 26.096 26.111 init_scf_loop 14 6.8 0.001 0.001 24.452 24.452 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 20.555 20.806 mp_alltoall_z22v 2000 16.9 19.247 19.395 19.247 19.395 density_rs2pw 117 9.9 0.008 0.008 18.763 18.870 dbcsr_multiply_generic 2077 12.5 0.142 0.143 18.647 18.683 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.233 14.235 qs_scf_new_mos 106 7.8 0.001 0.001 13.583 13.591 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.582 13.590 x_to_yz 1053 16.2 2.483 2.485 12.756 12.840 xc_functional_eval 117 13.5 0.002 0.002 12.740 12.748 pbe_lda_eval 117 14.5 12.738 12.747 12.738 12.747 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.203 12.203 ot_scf_mini 106 9.8 0.003 0.003 12.140 12.152 build_core_ppl_forces 11 5.9 11.323 11.551 11.323 11.551 potential_pw2rs 117 12.5 0.058 0.058 11.040 11.041 yz_to_x 947 15.5 1.796 1.798 10.769 10.828 multiply_cannon 2077 13.5 0.316 0.318 9.401 9.440 prepare_preconditioner 14 7.8 0.000 0.000 9.380 9.382 make_preconditioner 14 8.8 0.000 0.000 9.379 9.382 init_scf_run 11 5.9 0.000 0.000 9.107 9.107 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.106 9.107 pw_gpu_sf 1053 16.2 8.564 8.588 8.564 8.588 multiply_cannon_loop 2077 14.5 0.251 0.251 8.365 8.421 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.817 7.855 make_m2s 4154 13.5 0.042 0.042 7.679 7.688 pw_gpu_fg 947 15.5 7.524 7.551 7.524 7.551 make_images 4154 14.5 1.041 1.044 7.495 7.505 ot_mini 106 10.8 0.001 0.001 7.311 7.321 wfi_extrapolate 11 7.9 0.001 0.002 7.034 7.034 build_kinetic_matrix_low 22 6.9 6.151 6.163 6.243 6.255 pw_gpu_ffc 1053 16.2 6.025 6.046 6.025 6.046 build_overlap_matrix_low 22 6.9 5.507 5.509 5.588 5.591 pw_poisson_solve 117 10.5 0.003 0.003 4.781 4.784 pw_gpu_cff 947 15.5 4.754 4.760 4.754 4.760 qs_ot_get_derivative 106 11.8 0.001 0.001 4.745 4.756 transfer_rs2pw 479 10.8 0.009 0.009 4.431 4.562 make_full_inverse_cholesky 14 9.8 0.000 0.000 4.352 4.506 multiply_cannon_multrec 4154 15.5 1.799 1.821 4.412 4.413 make_full_single_inverse 14 9.8 0.002 0.002 4.407 4.408 pw_derive 1053 13.8 4.019 4.027 4.019 4.027 make_images_data 4154 15.5 0.055 0.056 4.011 4.012 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.955 4.007 transfer_rs2pw_200 128 11.7 2.671 2.697 3.689 3.822 hybrid_alltoall_any 4154 16.5 2.763 2.785 3.780 3.781 build_core_ppl 11 7.9 3.481 3.529 3.481 3.529 mp_waitall_1 58635 17.0 3.515 3.525 3.515 3.525 transfer_pw2rs 479 13.4 0.006 0.006 3.110 3.112 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.774 2.775 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.733 2.734 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.706 2.725 qs_create_task_list 11 7.9 0.000 0.000 2.617 2.684 generate_qs_task_list 11 8.9 1.472 1.481 2.616 2.683 pw_copy 1755 13.0 2.668 2.672 2.668 2.672 gev_build_subspace 23 11.5 0.010 0.010 2.560 2.560 ot_diis_step 106 11.8 0.005 0.005 2.548 2.548 transfer_pw2rs_200 128 14.1 1.601 1.608 2.489 2.490 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.388 2.394 apply_single 120 13.8 0.001 0.001 2.387 2.394 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.356 2.360 2.362 2.365 dbcsr_mm_accdrv_process 9444 16.2 0.838 1.064 2.342 2.357 copy_dbcsr_to_fm 143 10.8 0.087 0.088 2.227 2.236 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.193 2.200 calculate_dm_sparse 117 9.7 0.001 0.001 2.189 2.191 pw_poisson_set 118 11.5 0.004 0.004 2.112 2.115 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.937 1.939 pw_integral_ab_c1d_c1d_gs 117 11.5 1.888 1.889 1.915 1.915 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.854 1.855 multiply_cannon_sync_h2d 4154 15.5 1.803 1.834 1.803 1.834 qs_ot_get_p 120 10.5 0.001 0.001 1.764 1.780 dbcsr_to_fm_plan_create 14 12.8 1.519 1.568 1.670 1.670 pw_axpy 1170 12.0 1.586 1.587 1.586 1.587 dbcsr_complete_redistribute 309 11.8 0.573 0.574 1.408 1.566 dbcsr_special_finalize 6231 15.5 0.035 0.035 1.519 1.524 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.506 1.509 cp_fm_cholesky_invert 14 10.8 1.410 1.410 1.410 1.410 dbcsr_merge_single_wm 4154 16.5 0.135 0.138 1.402 1.407 mp_sendrecv_dv 479 12.8 1.250 1.360 1.250 1.360 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.199 1.354 multiply_cannon_metrocomm1 4154 15.5 0.012 0.013 1.305 1.326 calculate_rho_core 11 7.9 0.165 0.167 1.283 1.295 calculate_first_density_matrix 1 7.0 0.000 0.000 1.239 1.239 jit_kernel_multiply 12 15.0 0.970 1.211 0.970 1.211 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.993 0.993 dbcsr_sort_data 4154 17.5 0.966 0.966 0.966 0.966 mp_sum_d 3821 11.6 0.562 0.900 0.562 0.900 build_core_ppnl_forces 11 5.9 0.835 0.854 0.835 0.854 grid_create_task_list 11 9.9 0.805 0.852 0.805 0.852 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.844 0.845 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.831 0.831 dbcsr_copy 7924 13.4 0.205 0.205 0.809 0.813 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.620 0.769 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.718 0.719 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.702 0.712 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.688 0.688 cp_fm_diag_elpa_base 19 14.0 0.677 0.679 0.687 0.687 cp_fm_cholesky_decompose 28 10.5 0.685 0.686 0.685 0.686 qs_init_subsys 1 2.0 0.001 0.001 0.676 0.676 make_images_pack 4154 15.5 0.649 0.653 0.663 0.667 qs_env_setup 1 3.0 0.000 0.000 0.666 0.667 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.666 0.667 pw_env_rebuild 1 5.0 0.000 0.000 0.666 0.667 dbcsr_dot 1125 12.2 0.577 0.580 0.648 0.651 calculate_ecore_overlap 22 5.9 0.001 0.001 0.326 0.645 pw_grid_setup 4 6.0 0.000 0.000 0.639 0.640 dbcsr_finalize 4569 14.0 0.060 0.061 0.636 0.636 pw_grid_setup_internal 4 7.0 0.008 0.008 0.628 0.628 cp_fm_uplo_to_full 47 13.4 0.435 0.593 0.435 0.593 transfer_rs2pw_70 117 11.9 0.394 0.398 0.576 0.579 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.554 0.555 dbcsr_copy_into_existing 22 7.9 0.548 0.551 0.549 0.551 make_basis_sm 14 9.3 0.001 0.001 0.550 0.551 acc_transpose_blocks 4154 15.5 0.020 0.020 0.542 0.545 dbcsr_merge_all 4154 15.2 0.180 0.180 0.540 0.541 dbcsr_mm_accdrv_process_sort 9444 17.2 0.534 0.534 0.534 0.534 pw_zero 585 13.0 0.526 0.528 0.526 0.528 pw_grid_sort 4 8.0 0.370 0.373 0.505 0.510 mp_alltoall_d11v 1526 13.9 0.484 0.490 0.484 0.490 transfer_pw2rs_70 117 14.5 0.312 0.312 0.481 0.482 dbcsr_sort_indices 10944 16.6 0.458 0.459 0.458 0.459 mp_sum_l 6262 13.5 0.366 0.453 0.366 0.453 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.427 0.429 calculate_ptrace_kp 234 9.5 0.001 0.001 0.427 0.428 ot_scf_init 14 7.8 0.002 0.002 0.414 0.419 parallel_gemm_fm_cosma 96 8.9 0.416 0.418 0.416 0.418 compute_matrix_w 11 5.9 0.000 0.000 0.405 0.406 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.405 0.406 reorthogonalize_vectors 10 9.0 0.000 0.000 0.389 0.389 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.357 0.380 mp_alltoall_i22 504 14.0 0.209 0.372 0.209 0.372 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.228 0.349 0.350 dbcsr_add_d 1879 13.1 0.003 0.003 0.328 0.330 distribute_tasks 11 9.9 0.323 0.327 0.323 0.327 dbcsr_add_anytype 1879 14.1 0.173 0.175 0.325 0.326 setup_rec_index_2d 4154 14.5 0.298 0.300 0.298 0.300 pw_scale 468 12.0 0.293 0.294 0.293 0.294 multiply_cannon_multrec_finali 2077 16.5 0.004 0.004 0.272 0.279 dbcsr_mm_multrec_finalize 2077 17.5 0.021 0.021 0.267 0.274 integrate_v_core_rspace 11 7.9 0.056 0.057 0.270 0.270 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.264 dbcsr_make_untransposed_blocks 2537 13.5 0.247 0.247 0.259 0.259 dbcsr_mm_sched_finalize 2077 18.5 0.241 0.248 0.246 0.253 pw_multiply_with 117 11.5 0.253 0.253 0.253 0.253 acc_transpose_blocks_kernels 4154 16.5 0.053 0.054 0.248 0.252 acc_transpose_blocks_sync 12462 16.5 0.248 0.250 0.248 0.250 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=245.198, 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=126.399, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.134, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.357, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.247, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.738, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=11.323, 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 0.250 0.252 930.654 930.665 qs_mol_dyn_low 1 2.0 0.004 0.004 928.261 928.269 qs_forces 11 3.9 0.002 0.002 928.212 928.223 qs_energies 11 4.9 0.001 0.002 832.650 832.658 scf_env_do_scf 11 5.9 0.001 0.002 792.919 792.927 velocity_verlet 10 3.0 0.002 0.002 737.815 737.841 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 712.529 712.537 rebuild_ks_matrix 117 8.5 0.001 0.001 637.820 637.828 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 637.819 637.827 qs_ks_update_qs_env 119 7.8 0.001 0.001 559.111 559.118 fft_wrap_pw1pw2 3053 12.6 0.071 0.072 448.135 448.154 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 429.885 429.902 qs_vxc_create 117 10.5 0.003 0.003 393.171 393.174 xc_vxc_pw_create 117 11.5 4.908 4.914 393.168 393.171 xc_rho_set_and_dset_create 117 12.5 6.286 6.300 259.921 260.084 qs_rho_update_rho_low 117 7.9 0.001 0.001 232.658 232.665 calculate_rho_elec 234 8.9 7.172 7.177 232.656 232.664 pw_gpu_c1dr3d_3d_ps 1521 15.1 126.276 126.409 224.142 224.148 pw_gpu_r3dc1d_3d_ps 1532 14.1 128.203 128.330 223.903 223.926 xc_pw_derive 702 13.5 0.011 0.011 192.467 192.612 sum_up_and_integrate 117 10.5 0.007 0.007 189.743 190.089 integrate_v_rspace 234 11.5 0.274 0.276 188.868 189.220 density_rs2pw 234 9.9 0.020 0.020 170.606 170.935 xc_functional_eval 234 13.5 0.004 0.004 153.892 154.052 libxc_spin_unpolarized_eval 234 14.5 153.430 153.583 153.888 154.048 xc_pw_divergence 117 12.5 0.006 0.006 126.975 127.107 potential_pw2rs 234 12.5 0.287 0.292 100.701 100.888 grid_integrate_task_list 234 12.5 87.892 88.058 87.892 88.058 init_scf_loop 13 6.8 0.001 0.001 80.337 80.338 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.148 79.150 mp_alltoall_z22v 3053 16.6 75.943 76.278 75.943 76.278 grid_collocate_task_list 234 9.9 54.723 55.082 54.723 55.082 yz_to_x 1532 15.1 7.770 7.810 46.904 47.036 x_to_yz 1521 16.1 9.203 9.212 46.012 46.264 transfer_rs2pw 947 10.9 0.020 0.020 36.889 37.296 transfer_rs2pw_400 245 11.8 26.362 26.580 32.177 32.603 pw_gpu_sf 1521 16.1 31.721 31.807 31.721 31.807 pw_gpu_fg 1532 15.1 31.312 31.353 31.312 31.353 transfer_pw2rs 947 13.5 0.016 0.016 30.303 30.306 transfer_pw2rs_400 245 14.3 21.551 21.616 26.957 26.959 init_scf_run 11 5.9 0.000 0.000 25.185 25.185 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.184 25.185 wfi_extrapolate 11 7.9 0.002 0.002 21.415 21.416 pw_gpu_ffc 1521 16.1 20.106 20.143 20.106 20.143 dbcsr_multiply_generic 2139 12.6 0.144 0.146 19.281 19.619 pw_poisson_solve 117 10.5 0.003 0.003 17.685 17.687 pw_gpu_cff 1532 15.1 17.327 17.351 17.327 17.351 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.162 16.407 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.351 14.376 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.042 14.042 qs_scf_new_mos 106 7.8 0.001 0.001 13.846 13.849 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.845 13.848 ot_scf_mini 106 9.8 0.003 0.003 12.368 12.369 pw_derive 1053 13.8 12.317 12.344 12.317 12.344 multiply_cannon 2139 13.6 0.318 0.322 9.534 9.541 mp_waitall_1 60839 17.0 9.030 9.203 9.030 9.203 pw_copy 2223 13.1 9.137 9.149 9.137 9.149 prepare_preconditioner 13 7.8 0.000 0.000 8.827 8.830 make_preconditioner 13 8.8 0.000 0.000 8.827 8.830 pw_integral_ab_c1d_c1d_gs 117 11.5 8.397 8.487 8.659 8.667 multiply_cannon_loop 2139 14.6 0.254 0.255 8.481 8.502 build_core_ppl_forces 11 5.9 8.082 8.308 8.082 8.308 make_m2s 4278 13.6 0.042 0.043 7.708 7.711 make_images 4278 14.6 1.055 1.076 7.523 7.527 ot_mini 106 10.8 0.001 0.001 7.419 7.420 mp_sendrecv_dv 947 12.9 7.092 7.257 7.092 7.257 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.241 7.247 pw_poisson_set 118 11.5 0.006 0.006 6.710 6.712 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.422 6.470 pw_axpy 1638 11.7 6.020 6.030 6.020 6.030 build_kinetic_matrix_low 22 6.9 5.314 5.317 5.399 5.402 calculate_rho_core 11 7.9 0.441 0.441 5.115 5.165 build_overlap_matrix_low 22 6.9 4.776 4.801 4.850 4.874 qs_ot_get_derivative 106 11.8 0.001 0.001 4.828 4.829 multiply_cannon_multrec 4278 15.6 1.866 1.890 4.480 4.505 make_full_inverse_cholesky 13 9.8 0.000 0.000 4.071 4.216 make_full_single_inverse 13 9.8 0.002 0.002 4.159 4.159 make_images_data 4278 15.6 0.054 0.054 3.999 4.022 transfer_rs2pw_140 234 11.9 2.949 2.973 3.975 3.977 hybrid_alltoall_any 4278 16.6 2.749 2.751 3.768 3.794 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.916 2.947 build_core_ppl 11 7.9 2.677 2.717 2.677 2.717 transfer_pw2rs_140 234 14.5 1.713 1.720 2.699 2.707 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.643 2.643 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.034 2.602 2.602 ot_diis_step 106 11.8 0.005 0.005 2.573 2.573 gev_build_subspace 22 11.5 0.010 0.010 2.444 2.444 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.379 2.387 apply_single 119 13.8 0.001 0.001 2.378 2.386 dbcsr_mm_accdrv_process 9536 16.3 0.888 1.259 2.337 2.342 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.309 2.311 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.243 2.254 2.249 2.260 calculate_dm_sparse 117 9.7 0.001 0.001 2.200 2.203 pw_zero 702 12.6 2.167 2.174 2.167 2.174 copy_dbcsr_to_fm 138 10.8 0.080 0.081 2.125 2.134 qs_init_subsys 1 2.0 0.001 0.001 2.053 2.053 qs_env_setup 1 3.0 0.000 0.000 2.043 2.044 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.043 2.044 pw_env_rebuild 1 5.0 0.000 0.000 2.042 2.044 pw_grid_setup 4 6.0 0.000 0.000 1.976 1.977 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.948 1.948 pw_grid_setup_internal 4 7.0 0.022 0.023 1.943 1.944 qs_create_task_list 11 7.9 0.000 0.000 1.890 1.936 generate_qs_task_list 11 8.9 0.959 0.978 1.890 1.936 multiply_cannon_sync_h2d 4278 15.6 1.831 1.858 1.831 1.858 qs_ot_get_p 119 10.6 0.001 0.001 1.822 1.829 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.756 1.757 pw_grid_sort 4 8.0 1.174 1.176 1.596 1.599 dbcsr_to_fm_plan_create 13 12.8 1.442 1.486 1.574 1.582 dbcsr_special_finalize 6417 15.6 0.035 0.036 1.534 1.534 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.524 1.528 dbcsr_complete_redistribute 299 11.7 0.575 0.575 1.376 1.521 mp_sum_d 3883 11.6 1.215 1.451 1.215 1.451 dbcsr_merge_single_wm 4278 16.6 0.137 0.140 1.416 1.416 multiply_cannon_metrocomm1 4278 15.6 0.012 0.012 1.313 1.387 integrate_v_core_rspace 11 7.9 0.124 0.125 1.360 1.360 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.168 1.311 cp_fm_cholesky_invert 13 10.8 1.305 1.305 1.305 1.305 jit_kernel_multiply 11 15.1 0.908 1.282 0.908 1.282 calculate_first_density_matrix 1 7.0 0.000 0.000 1.247 1.247 mp_sum_l 6448 13.6 0.833 1.177 0.833 1.177 pw_scale 585 11.9 1.127 1.134 1.127 1.134 dbcsr_sort_data 4278 17.6 0.979 0.979 0.979 0.979 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.974 0.975 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=930.654, 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=358.90999999999997, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=153.43, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=128.203, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=126.276, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.892, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.943, 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 89.204 89.205 qs_energies 1 2.0 0.001 0.001 87.785 87.786 scf_env_do_scf 1 3.0 0.000 0.000 86.726 86.727 scf_env_do_scf_inner_loop 10 4.0 0.004 0.004 86.726 86.727 qs_scf_new_mos_kp 10 5.0 0.000 0.000 84.229 84.298 do_general_diag_kp 10 6.0 34.528 34.537 84.229 84.298 cp_cfm_geeig_local 15033 7.0 31.263 31.510 31.263 31.510 kpoint_density_transform 10 7.0 0.014 0.015 16.861 16.862 kpoint_density_transform_regul 10 8.0 0.154 0.158 16.836 16.837 kp_density_fft 10 9.0 1.895 1.907 13.298 13.299 k_grid_to_cell_fft 910 10.0 2.564 2.581 9.423 9.524 fft3d_s 28881 11.0 6.835 6.920 6.859 6.944 mp_alltoall_z11v 910 10.0 1.980 2.093 1.980 2.093 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.856 1.924 rebuild_ks_matrix 10 6.0 0.000 0.000 1.728 1.797 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.728 1.797 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.204, 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=12.033999999999992, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.528, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.263, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.835, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.564, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_z11v", label="mp_alltoall_z11v", y=1.98, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 97.565 97.566 qs_energies 1 2.0 0.000 0.000 97.216 97.220 mp2_main 1 3.0 0.000 0.000 90.592 90.596 mp2_gpw_main 1 4.0 0.104 0.104 88.831 88.836 rpa_ri_compute_en 1 5.0 0.000 0.000 82.903 82.907 rpa_num_int 1 6.0 0.000 0.001 82.894 82.898 compute_mat_P_omega 1 7.0 0.002 0.002 66.902 66.904 compute_mat_P_omega_contract 10 8.0 8.723 8.807 66.587 66.604 dbt_total 2336 9.6 0.021 0.021 58.180 58.180 dbt_contract 787 11.0 0.437 0.442 38.006 38.009 dbt_tas_total 1149 12.2 0.124 0.126 36.338 36.338 dbt_tas_multiply 807 12.1 0.003 0.003 35.646 35.647 dbt_tas_dbm 807 14.1 0.006 0.006 28.066 28.066 dbm_multiply 807 16.1 26.873 27.504 26.873 27.504 compute_mat_P_omega_calc_M_occ 250 9.0 8.763 8.860 23.873 23.873 dbt_copy 1107 10.7 0.065 0.065 20.512 20.585 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.286 18.985 dbt_reshape 594 11.8 0.018 0.019 12.467 12.526 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 11.270 11.270 compute_QP_energies 1 7.0 0.000 0.000 10.304 10.304 compute_self_energy_cubic_gw 1 8.0 0.150 0.151 10.304 10.304 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.981 8.981 dbt_tas_reserve_blocks_index 2761 14.4 0.515 0.521 8.533 8.818 dbm_reserve_blocks 3129 15.3 8.302 8.577 8.302 8.577 dbt_tas_mm_2 251 15.0 0.003 0.003 7.642 7.642 dbt_reserve_blocks_index 1842 13.1 0.232 0.234 6.577 6.816 dbt_reserve_blocks_index_array 1784 12.2 0.008 0.009 6.370 6.625 scf_env_do_scf 1 3.0 0.000 0.000 6.033 6.033 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.033 6.033 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 5.815 5.815 contract_cubic_gw 21 9.0 0.000 0.000 5.474 5.474 exchange_matrix_buffers 595 12.8 1.689 1.704 4.696 4.703 dbcsr_multiply_generic 30 8.1 0.002 0.002 4.606 4.660 dbt_tas_copy 511 11.5 2.546 2.580 4.556 4.640 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 4.531 4.554 multiply_cannon 30 9.1 0.014 0.015 4.413 4.464 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 4.415 4.442 multiply_cannon_loop 30 10.1 0.005 0.005 4.359 4.410 multiply_cannon_multrec 60 11.1 0.239 0.243 3.771 3.821 mp_sync 8688 11.6 2.444 3.365 2.444 3.365 dbcsr_mm_accdrv_process 328 12.3 1.137 2.253 3.253 3.294 jit_kernel_multiply 17 11.9 2.110 3.185 2.110 3.185 qs_scf_new_mos 17 5.0 0.000 0.000 3.126 3.166 mp_waitall_1 1493 13.0 3.157 3.163 3.157 3.163 dbt_reshape_reserve 594 12.8 0.004 0.004 2.503 2.545 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.536 2.540 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.271 0.272 2.257 2.437 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.385 2.386 convert_to_new_pgrid 2421 14.1 0.034 0.035 2.376 2.381 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.352 2.353 rebuild_ks_matrix 17 6.0 0.000 0.000 2.347 2.348 dbm_copy 1614 15.1 2.342 2.347 2.342 2.347 build_3c_integrals 5 6.0 1.529 1.540 2.141 2.321 dbt_split_copyback 70 10.6 0.875 0.882 2.186 2.217 dbt_tas_reserve_blocks_templat 551 12.6 0.065 0.066 2.069 2.118 compute_W_cubic_GW 10 7.0 0.001 0.001 1.987 1.988 dbt_reshape_unpack 594 12.8 1.968 1.976 1.968 1.976 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=97.565, 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=41.747, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.873, 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=8.763, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="compute_mat_P_omega_contract", label="compute_mat_P_omega_contract", y=8.723, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=8.302, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=3.157, 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 0.023 0.024 173.877 173.879 qs_forces 1 2.0 0.000 0.000 173.431 173.433 rebuild_ks_matrix 7 6.6 0.000 0.000 169.136 169.138 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 169.136 169.138 hfx_ks_matrix 7 8.6 0.000 0.000 165.339 165.340 dbt_total 849 11.0 0.009 0.009 105.829 105.830 hfx_ri_update_ks 7 9.6 0.000 0.000 93.545 93.546 hfx_ri_update_ks_Pmat 7 10.6 29.968 30.111 93.541 93.543 qs_energies 1 3.0 0.000 0.000 90.339 90.340 scf_env_do_scf 1 4.0 0.000 0.000 88.346 88.347 qs_ks_update_qs_env 8 6.0 0.000 0.000 86.096 86.097 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 83.043 83.044 hfx_ri_update_forces 1 7.0 1.530 1.539 71.791 71.792 dbt_contract 207 12.4 1.251 1.270 67.462 67.464 dbt_tas_total 369 13.4 0.087 0.087 64.301 64.301 dbt_tas_multiply 216 13.5 0.001 0.002 61.691 61.752 dbt_tas_dbm 216 15.5 0.002 0.002 47.490 47.491 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 47.208 47.208 dbm_multiply 216 17.5 44.921 44.935 44.921 44.935 hfx_ri_forces_Pmat_3c 1 8.0 5.179 5.211 44.119 44.162 init_scf_loop 2 5.0 0.000 0.000 41.137 41.138 dbt_copy 423 11.8 0.043 0.043 34.301 34.620 dbt_reshape 175 13.2 0.008 0.008 21.953 22.031 precalc_derivatives 1 8.0 2.055 2.062 21.718 21.719 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 19.711 19.711 dbt_tas_mm_2 91 16.5 0.001 0.001 19.323 19.323 dbt_tas_reserve_blocks_index 1170 15.4 1.512 1.516 15.701 15.918 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.203 15.203 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.036 15.187 dbm_reserve_blocks 1338 16.2 14.811 15.036 14.811 15.036 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.259 13.259 dbt_reserve_blocks_index 736 14.4 0.522 0.527 12.525 12.603 dbt_reserve_blocks_index_array 706 13.4 0.005 0.006 12.236 12.318 build_3c_derivatives 3 9.0 2.282 2.293 11.582 11.586 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.938 11.066 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 7.470 7.470 dbt_tas_copy 248 12.5 3.786 3.834 7.245 7.432 mp_sync 2901 12.8 5.892 6.399 5.892 6.399 dbt_reshape_reserve 175 14.2 0.002 0.002 5.785 5.838 dbt_tas_replicate 168 15.1 2.410 2.436 5.518 5.559 exchange_matrix_buffers 175 14.2 2.519 2.564 5.399 5.410 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.340 5.340 dbt_reshape_pack_perm 131 14.2 5.222 5.255 5.222 5.255 dbt_crop 219 13.5 3.582 3.633 5.068 5.181 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.622 4.631 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 4.357 4.427 mp_waitall_2 672 17.2 4.347 4.416 4.347 4.416 dbt_reshape_unpack 175 14.2 3.989 3.991 3.989 3.991 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.834 3.841 dbt_tas_reserve_blocks_templat 266 13.6 0.105 0.106 3.520 3.663 dbcsr_multiply_generic 161 10.8 0.007 0.007 3.531 3.533 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.089 2.147 3.429 3.488 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=173.877, 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=73.06300000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=44.921, 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=29.968, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=14.811, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_sync", label="mp_sync", y=5.892, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape_pack_perm", label="dbt_reshape_pack_perm", y=5.222, 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 0.013 103.348 103.349 qs_energies 1 2.0 0.000 0.000 103.153 103.153 mp2_main 1 3.0 0.000 0.000 96.034 96.034 mp2_gpw_main 1 4.0 0.001 0.001 95.544 95.544 mp2_ri_gpw_compute_in 1 5.0 0.569 0.578 51.109 51.113 mp2_ri_gpw_compute_en 1 5.0 0.097 0.097 44.372 44.374 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 42.469 42.474 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.832 12.929 41.721 41.721 dbcsr_multiply_generic 2666 8.0 0.150 0.151 22.701 23.063 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.795 22.156 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.731 0.735 16.748 16.876 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.790 16.199 local_gemm 1040 8.0 16.017 16.141 16.017 16.141 make_m2s 5332 9.0 0.054 0.057 12.830 12.838 make_images 5332 10.0 2.268 2.278 12.640 12.653 multiply_cannon 2666 9.0 0.397 0.403 9.215 9.587 fft_wrap_pw1pw2 26668 10.4 0.143 0.145 8.354 8.835 make_images_data 5332 11.0 0.069 0.070 8.653 8.678 hybrid_alltoall_any 5332 12.0 8.451 8.480 8.476 8.505 multiply_cannon_loop 2666 10.0 0.198 0.203 8.084 8.442 get_2c_integrals 1 6.0 0.004 0.004 8.051 8.070 collocate_function 1328 8.0 4.991 5.062 7.227 7.626 compute_2c_integrals 1 7.0 0.007 0.008 7.472 7.472 integrate_v_rspace 1338 8.0 0.608 0.611 7.410 7.424 compute_2c_integrals_loop_lm 1 8.0 0.023 0.023 7.281 7.292 mp2_eri_2c_integrate_gpw 1 9.0 2.072 2.081 7.259 7.270 mp2_ri_gpw_compute_en_comm 221 7.0 1.023 1.034 5.943 6.188 scf_env_do_scf 1 3.0 0.000 0.000 6.179 6.180 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.179 6.180 grid_integrate_task_list 1338 9.0 5.467 5.490 5.467 5.490 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.022 4.762 5.252 mp2_ri_gpw_compute_en_ener 1040 7.0 5.042 5.054 5.042 5.054 pw_gpu_r3dc1d_3d 13282 12.2 4.227 4.711 4.227 4.711 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.163 3.169 4.634 4.668 multiply_cannon_multrec 2676 11.0 2.030 2.473 4.172 4.629 qs_scf_new_mos 10 5.0 0.000 0.000 4.510 4.514 mp_sendrecv_dm3 442 8.0 3.893 4.138 3.893 4.138 eigensolver 11 5.8 0.001 0.002 3.395 3.399 potential_pw2rs 2666 10.0 0.097 0.098 2.885 2.898 pw_gpu_c1dr3d_3d 13280 12.7 2.866 2.868 2.866 2.868 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.696 2.696 cp_fm_diag_elpa_base 11 7.8 2.610 2.628 2.694 2.694 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.641 2.650 collocate_single_gaussian 1328 10.0 0.094 0.095 2.504 2.514 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.349 2.373 replicate_iaK_2intgroup 1 6.0 2.129 2.135 2.267 2.272 fill_local_i_aL 884 7.5 2.182 2.201 2.182 2.201 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.348, 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=55.539, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.017, 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=12.832, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.451, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.467, 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=5.042, 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 0.100 0.100 180.560 180.560 qs_energies 1 2.0 0.000 0.000 179.454 179.458 scf_env_do_scf 1 3.0 0.000 0.000 165.875 165.876 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 165.875 165.875 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.669 85.711 rebuild_ks_matrix 15 6.0 0.000 0.000 85.543 85.585 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.004 85.543 85.585 fft_wrap_pw1pw2 1071 10.6 0.027 0.028 54.406 54.437 qs_scf_new_mos 15 5.0 0.001 0.001 50.533 50.578 eigensolver 15 6.0 0.002 0.002 45.566 45.636 qs_vxc_create 15 8.0 0.178 0.181 42.342 42.344 sum_up_and_integrate 15 8.0 0.001 0.001 41.644 41.690 integrate_v_rspace 15 9.0 0.031 0.031 41.618 41.664 grid_integrate_task_list 15 10.0 34.158 34.199 34.158 34.199 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.377 29.377 calculate_rho_elec 16 6.0 0.183 0.183 29.377 29.377 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.786 27.791 cp_fm_diag_elpa_base 15 8.0 25.981 26.546 27.780 27.781 calculate_vxc_nlvdw 15 9.0 1.099 1.111 27.464 27.470 fft_wrap_pw1pw2_150 735 11.9 0.004 0.004 27.413 27.420 pw_gpu_r3dc1d_3d_ps 516 12.6 6.270 6.313 27.183 27.219 pw_gpu_c1dr3d_3d_ps 555 12.7 5.565 5.570 27.190 27.195 grid_collocate_task_list 16 7.0 17.456 17.477 17.456 17.477 cp_fm_cholesky_restore 45 7.0 15.908 16.619 15.908 16.619 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.753 14.811 vdW_theta_forward 15 10.0 0.597 0.597 12.259 12.266 density_rs2pw 16 7.0 0.001 0.001 11.722 11.733 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.982 9.982 vdW_theta_inverse 15 10.0 0.411 0.413 9.781 9.781 mp_alltoall_z22v 1071 14.6 9.294 9.368 9.294 9.368 pw_gpu_ffc 555 13.7 8.899 8.902 8.899 8.902 pw_gpu_cff 516 13.6 8.686 8.757 8.686 8.757 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.652 8.741 xc_vxc_pw_create 15 9.0 0.184 0.184 7.945 7.951 potential_pw2rs 15 10.0 0.007 0.007 7.429 7.434 pw_gpu_fg 516 13.6 6.876 6.906 6.876 6.906 pw_gpu_sf 555 13.7 6.853 6.878 6.853 6.878 x_to_yz 555 13.7 0.938 0.940 5.841 5.862 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.468 5.469 yz_to_x 516 13.6 0.901 0.905 5.292 5.385 xc_pw_derive 90 11.0 0.001 0.001 5.050 5.071 prepare_nlvdw_density 15 9.0 0.070 0.071 5.043 5.047 build_core_ppnl 1 5.0 4.892 4.905 4.892 4.905 cp_fm_uplo_to_full 30 8.0 3.670 4.872 3.670 4.872 xc_rho_set_and_dset_create 15 10.0 0.134 0.135 4.373 4.409 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.712 3.737 calculate_dm_sparse 15 6.0 0.018 0.018 3.559 3.641 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=180.56, 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=77.763, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.158, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.981, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.456, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.908, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.294, 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 2.005 2.041 164.427 164.428 qs_energies 1 2.0 0.000 0.000 162.288 162.289 ls_scf 1 3.0 0.000 0.000 154.250 154.252 ls_scf_main 1 4.0 0.001 0.001 142.589 142.589 density_matrix_trs4 5 5.0 0.003 0.003 113.413 113.419 dbcsr_multiply_generic 95 6.2 0.170 0.172 101.321 101.327 multiply_cannon 95 7.2 1.650 2.070 72.033 72.152 multiply_cannon_loop 95 8.2 0.176 0.177 60.827 60.964 multiply_cannon_multrec 190 9.2 46.612 46.633 52.149 52.174 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.192 27.198 make_m2s 190 7.2 0.016 0.016 24.739 24.742 make_images 190 8.2 5.512 5.673 24.186 24.187 matrix_ls_to_qs 5 6.0 0.000 0.000 18.090 18.099 dbcsr_complete_redistribute 11 7.5 11.055 11.066 15.514 15.571 matrix_decluster 5 7.0 0.000 0.000 14.165 14.218 arnoldi_extremal 6 6.2 0.000 0.000 11.387 11.389 arnoldi_normal_ev 6 7.2 0.005 0.005 11.387 11.389 build_subspace 12 8.2 0.031 0.032 11.153 11.154 qs_ks_update_qs_env 6 6.2 0.000 0.000 10.930 10.932 rebuild_ks_matrix 6 7.2 0.000 0.000 10.753 10.755 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.753 10.755 build_dftb_coulomb 6 9.2 0.829 0.837 10.420 10.422 dbcsr_matrix_vector_mult 310 9.0 0.075 0.076 10.102 10.113 make_images_data 190 9.2 0.006 0.006 10.060 10.111 ls_scf_init_scf 1 4.0 0.000 0.000 9.886 9.888 hybrid_alltoall_any 201 10.0 6.593 6.642 9.684 9.734 dbcsr_matrix_vector_mult_local 310 10.0 9.586 9.595 9.590 9.599 tb_ewald_overlap 6 10.2 9.266 9.401 9.266 9.401 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.022 8.024 calculate_norms 380 9.2 7.966 8.005 7.966 8.005 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.977 7.978 dbcsr_finalize 277 7.6 0.118 0.120 7.847 7.974 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.951 7.424 dbcsr_merge_all 247 8.6 1.566 1.707 7.198 7.333 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.274 7.275 build_neighbor_lists_sab_tbe 1 5.0 6.747 7.211 6.747 7.211 dbcsr_data_new 3509 9.3 4.535 5.049 4.535 5.049 dbcsr_special_finalize 285 9.2 0.005 0.005 4.898 4.908 setup_rec_index_2d 190 8.2 4.883 4.908 4.883 4.908 dbcsr_copy 443 8.0 0.876 0.886 4.812 4.846 dbcsr_sort_indices 643 10.1 4.724 4.731 4.724 4.731 dbcsr_add_d 130 6.0 0.001 0.001 4.513 4.662 dbcsr_add_anytype 130 7.0 1.864 1.867 4.512 4.662 dbcsr_mm_accdrv_process 8119 10.0 0.431 0.470 4.436 4.450 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.604 3.979 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.603 3.978 dbcsr_copy_into_existing 5 8.0 3.924 3.967 3.924 3.967 dbcsr_mm_accdrv_process_sort 8119 11.0 3.949 3.952 3.949 3.952 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.574 3.949 dbcsr_mm_accdrv_init 95 11.2 0.246 0.379 3.574 3.948 mp_waitall_1 2666 10.6 3.559 3.630 3.559 3.630 tree_to_linear_d 11 10.5 3.602 3.609 3.602 3.609 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=164.427, 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=79.942, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.612, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.055, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.586, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.266, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.966, 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 49.944 49.944 lib_test 1 2.0 0.000 0.000 49.933 49.935 dbcsr_run_tests 3 3.0 0.000 0.000 49.932 49.935 test_multiplies_multiproc 3 4.0 0.001 0.001 38.691 38.803 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.836 29.840 multiply_cannon 9 6.0 0.197 0.374 19.537 20.014 multiply_cannon_loop 9 7.0 0.003 0.003 18.084 18.448 multiply_cannon_multrec 18 8.0 9.666 9.984 16.811 17.167 dbcsr_make_random_matrix 9 4.0 7.791 7.882 11.104 11.219 dbcsr_finalize 27 5.7 0.001 0.001 7.635 7.666 dbcsr_merge_all 18 6.5 3.826 3.842 7.512 7.547 dbcsr_mm_accdrv_process 8199 9.0 1.294 1.618 6.928 6.965 dbcsr_redistribute 9 5.0 3.634 3.650 6.119 6.136 make_m2s 18 6.0 0.001 0.001 5.197 5.209 make_images 18 7.0 0.365 0.369 5.162 5.173 dbcsr_mm_accdrv_process_sort 8199 10.0 4.737 4.762 4.737 4.762 make_images_data 18 8.0 0.001 0.001 3.050 3.056 hybrid_alltoall_any 18 9.0 2.515 2.520 3.000 3.007 mp_alltoall_d11v 27 6.0 2.193 2.205 2.193 2.205 tree_to_linear_d 9 7.0 1.880 1.895 1.880 1.895 dbcsr_data_copy_aa2 18 7.5 1.662 1.667 1.662 1.667 dbcsr_data_release 507 7.7 1.434 1.435 1.434 1.435 jit_kernel_multiply 6 10.0 0.896 1.232 0.896 1.232 dbcsr_data_new 354 7.4 1.007 1.122 1.007 1.122 dbcsr_checksum 6 5.0 1.089 1.098 1.100 1.100 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.944, 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=20.290000000000003, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.666, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.791, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.737, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.826, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.634, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.044 211.661 211.662 qs_mol_dyn_low 1 2.0 0.004 0.005 210.050 210.084 qs_forces 6 3.8 0.001 0.001 131.860 131.861 qs_energies 6 4.8 0.001 0.001 124.198 124.198 scf_env_do_scf 6 5.8 0.000 0.000 117.126 117.126 scf_env_do_scf_inner_loop 113 6.2 0.005 0.008 109.840 109.841 velocity_verlet 5 3.0 0.003 0.003 101.247 101.299 rebuild_ks_matrix 119 8.1 0.000 0.000 90.390 90.391 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 90.389 90.390 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.265 85.266 fft_wrap_pw1pw2 2059 12.4 0.042 0.042 71.696 71.741 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.766 68.827 qs_vxc_create 119 10.1 0.002 0.002 57.213 57.215 xc_vxc_pw_create 119 11.1 1.556 1.564 57.211 57.212 qmmm_el_coupling 6 3.8 0.000 0.000 41.983 42.015 qmmm_elec_with_gaussian 6 4.8 0.037 0.038 41.977 42.010 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.673 40.072 xc_pw_derive 714 13.1 0.008 0.008 40.012 40.062 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.546 10.639 38.466 38.474 qmmm_elec_gaussian_low_G 6 6.8 34.301 34.323 34.301 34.323 qmmm_forces 6 3.8 0.001 0.001 33.315 33.316 pw_gpu_r3dc1d_3d_ps 964 14.0 9.591 9.663 33.176 33.229 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 32.694 32.749 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.244 31.303 xc_rho_set_and_dset_create 119 12.1 2.491 2.506 28.550 28.586 xc_pw_divergence 119 12.1 0.005 0.005 26.694 26.736 qmmm_forces_gaussian_low_G 6 6.8 25.799 25.827 25.799 25.827 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.930 24.179 calculate_rho_elec 119 8.3 1.125 1.127 23.929 24.178 mp_alltoall_z22v 2059 16.4 18.424 18.677 18.424 18.677 density_rs2pw 119 9.3 0.007 0.007 17.609 17.846 sum_up_and_integrate 119 10.1 0.004 0.004 16.526 16.548 integrate_v_rspace 119 11.1 0.020 0.020 16.346 16.368 x_to_yz 1095 15.8 2.287 2.291 12.281 12.388 dbcsr_multiply_generic 2616 12.3 0.098 0.099 11.470 11.651 potential_pw2rs 119 12.1 0.033 0.033 10.601 10.603 yz_to_x 964 15.0 1.746 1.759 10.177 10.306 multiply_cannon 2616 13.3 0.223 0.223 9.797 10.100 multiply_cannon_loop 2616 14.3 0.264 0.266 9.296 9.596 qs_ks_ddapc 119 10.1 0.002 0.002 9.442 9.451 pw_gpu_sf 1095 15.8 8.842 8.851 8.842 8.851 pw_gpu_fg 964 15.0 8.178 8.201 8.178 8.201 qs_scf_new_mos 113 7.2 0.001 0.001 7.404 7.406 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.403 7.406 init_scf_loop 6 6.8 0.000 0.000 7.283 7.283 ot_scf_mini 113 9.2 0.002 0.002 7.103 7.105 multiply_cannon_multrec 5232 15.3 3.245 3.252 6.810 6.840 pw_gpu_ffc 1095 15.8 6.779 6.791 6.779 6.791 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.372 5.793 qmmm_elec_with_gaussian_LG 6 7.8 5.372 5.793 5.372 5.793 grid_integrate_task_list 119 12.1 5.724 5.748 5.724 5.748 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.445 5.477 qmmm_forces_with_gaussian_LG 6 7.8 5.445 5.477 5.445 5.477 xc_functional_eval 238 13.1 0.003 0.003 5.388 5.403 pw_gpu_cff 964 15.0 5.164 5.190 5.164 5.190 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.165 5.165 grid_collocate_task_list 119 9.3 5.146 5.151 5.146 5.151 ot_mini 113 10.2 0.001 0.001 4.796 4.796 pw_poisson_solve 125 9.9 0.003 0.003 4.785 4.794 init_scf_run 6 5.8 0.000 0.000 4.707 4.707 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.707 4.707 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=211.661, 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=113.0, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.301, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.799, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.424, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.546, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.591, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 821ba61b8024 ---> fb719904d413 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in fb977c102731 ---> Removed intermediate container fb977c102731 ---> f00d1b8bc70a Step 47/47 : ENTRYPOINT [] ---> Running in a48e61ba2741 ---> Removed intermediate container a48e61ba2741 ---> e1a676ec3a51 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e1a676ec3a51 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: 2026-10-26 01:10:43+00:00