StartDate: 2026-09-30 00:07:09+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 1f2bf8e22e5f09a2545bd9f8a5ff3ef213e11e34 CommitTime: 2026-09-29 13:27:04 +0200 CommitAuthor: RTChou76 CommitSubject: Add general CFM copy wrapper (#6131) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=1f2bf8e22e5f09a2545bd9f8a5ff3ef213e11e34 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 500.2MB 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: 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 ---> 68ea2b985f87 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 ---> a38fb9321147 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 94f36f5b034f Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 768a78d46ebf Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> b42b630cb117 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 8f5c625f5713 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> c7b140e0f58f Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5979afc9abe9 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 318e78a2de86 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> eb252e02a94c Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> d96c6764f4ce Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> ae7b511f1ef7 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 450ceae938d1 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 70f6aae093f4 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 6e1cc365958b Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 77fcd42e564e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> ec8d73086a81 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> d4baf487551f Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 098ac543826a Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 9ae8db6ad5c3 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 39b9732ccf3c Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> f54566a8e06a Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> e4c9657037b8 Step 34/47 : COPY ./src ./src ---> 40181e0d97d4 Step 35/47 : COPY ./data ./data ---> 6a2aa64a1e6d Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 74795b547a77 Step 37/47 : COPY ./cmake ./cmake ---> 9e8f79ab577a Step 38/47 : COPY ./CMakeLists.txt . ---> 6887ef9c85df Step 39/47 : COPY ./CMakePresets.json . ---> 315d40754721 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 53d48a7b7541 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 32975d2e8cfc ==================== 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-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found CUDA Libxc (7.1.2) -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.so (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LIBXC: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.9s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 32975d2e8cfc ---> 422b4e34c992 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 8c948eb0006d Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 875a29b8d439 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 0a6e33e952d8 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 639acd62742c ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 89 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.033 106.214 106.214 qs_mol_dyn_low 1 2.0 0.005 0.005 105.782 105.785 qs_forces 11 3.9 0.002 0.002 105.728 105.728 qs_energies 11 4.9 0.002 0.002 94.283 94.283 scf_env_do_scf 11 5.9 0.001 0.001 78.984 78.985 velocity_verlet 10 3.0 0.002 0.002 66.208 66.227 scf_env_do_scf_inner_loop 108 6.5 0.007 0.009 64.817 64.817 rebuild_ks_matrix 119 8.3 0.001 0.001 27.911 27.912 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 27.910 27.911 dbcsr_multiply_generic 2286 12.5 0.153 0.154 26.044 26.110 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.884 25.886 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.442 22.459 calculate_rho_elec 119 8.7 0.894 0.900 22.441 22.458 qs_scf_new_mos 108 7.5 0.001 0.001 21.567 21.568 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.566 21.567 ot_scf_mini 108 9.5 0.003 0.003 19.549 19.551 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.131 17.172 fft_wrap_pw1pw2_140 487 12.2 0.003 0.004 14.746 14.792 sum_up_and_integrate 119 10.3 0.005 0.005 14.679 14.742 integrate_v_rspace 119 11.3 0.356 0.361 14.580 14.644 init_scf_loop 11 6.9 0.001 0.001 14.105 14.106 multiply_cannon 2286 13.5 0.359 0.359 12.995 13.005 multiply_cannon_loop 2286 14.5 0.279 0.282 11.871 11.875 make_m2s 4572 13.5 0.047 0.048 11.297 11.298 ot_mini 108 10.5 0.001 0.001 11.282 11.282 density_rs2pw 119 9.7 0.009 0.009 11.152 11.275 make_images 4572 14.5 1.167 1.180 11.112 11.114 prepare_preconditioner 11 7.9 0.000 0.000 10.749 10.752 make_preconditioner 11 8.9 0.000 0.000 10.749 10.752 grid_collocate_task_list 119 9.7 10.356 10.440 10.356 10.440 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.636 9.905 pw_gpu_r3dc1d_3d_ps 606 13.1 2.401 2.430 8.774 8.785 pw_gpu_c1dr3d_3d_ps 595 14.2 2.285 2.308 8.327 8.357 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.110 8.272 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.765 7.765 grid_integrate_task_list 119 12.3 7.579 7.648 7.579 7.648 init_scf_run 11 5.9 0.000 0.000 6.886 6.887 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.886 6.886 qs_ot_get_derivative 108 11.5 0.002 0.002 6.867 6.870 potential_pw2rs 119 12.3 0.038 0.039 6.644 6.645 make_images_data 4572 15.5 0.060 0.060 6.576 6.584 multiply_cannon_multrec 4572 15.5 2.083 2.096 6.335 6.352 hybrid_alltoall_any 4572 16.5 4.902 4.906 6.339 6.347 copy_dbcsr_to_fm 153 11.3 0.143 0.145 5.753 5.755 transfer_dbcsr_to_fm 11 10.9 0.026 0.027 5.339 5.340 dbcsr_to_fm_plan_create 11 12.9 4.588 4.821 5.010 5.015 mp_alltoall_z22v 1201 15.6 4.386 4.472 4.386 4.472 ot_diis_step 108 11.5 0.006 0.007 4.390 4.390 build_core_ppl_forces 11 5.9 4.159 4.269 4.159 4.269 wfi_extrapolate 11 7.9 0.001 0.001 4.067 4.067 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.984 4.055 dbcsr_mm_accdrv_process 9594 16.2 0.951 0.954 3.871 3.876 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.796 3.799 apply_single 119 13.6 0.001 0.001 3.796 3.798 mp_waitall_1 64495 16.9 3.723 3.750 3.723 3.750 qs_ot_get_p 119 10.4 0.002 0.002 3.621 3.626 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.382 3.522 calculate_dm_sparse 119 9.5 0.001 0.001 3.433 3.434 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.165 3.165 multiply_cannon_sync_h2d 4572 15.5 3.102 3.103 3.102 3.103 transfer_rs2pw 487 10.6 0.009 0.009 2.714 2.890 pw_poisson_solve 119 10.3 0.003 0.003 2.774 2.776 yz_to_x 606 14.1 0.475 0.479 2.727 2.774 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.712 2.713 x_to_yz 595 15.2 0.537 0.540 2.671 2.702 qs_create_task_list 11 7.9 0.000 0.000 2.486 2.551 generate_qs_task_list 11 8.9 1.187 1.197 2.486 2.551 transfer_rs2pw_140 130 11.5 1.589 1.608 2.256 2.440 cp_fm_cholesky_invert 11 10.9 2.403 2.403 2.403 2.403 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.365 2.366 calculate_first_density_matrix 1 7.0 0.000 0.000 2.364 2.365 qs_ot_p2m_diag 50 11.0 0.087 0.089 2.334 2.335 jit_kernel_multiply 10 15.6 2.311 2.312 2.311 2.312 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.249 2.250 pw_gpu_fg 606 14.1 2.222 2.243 2.222 2.243 dbcsr_complete_redistribute 318 12.2 0.756 0.763 1.886 2.155 dbcsr_special_finalize 6858 15.5 0.043 0.043 2.137 2.138 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.214, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=74.40299999999999, 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=7.579, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.902, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.588, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.386, 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 0.032 98.212 98.213 qs_mol_dyn_low 1 2.0 0.004 0.004 97.755 97.757 qs_forces 11 3.9 0.002 0.002 97.702 97.702 qs_energies 11 4.9 0.002 0.002 86.205 86.206 scf_env_do_scf 11 5.9 0.001 0.001 69.945 69.945 velocity_verlet 10 3.0 0.002 0.002 62.555 62.573 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.739 55.739 rebuild_ks_matrix 107 8.3 0.001 0.001 25.593 25.593 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.592 25.592 dbcsr_multiply_generic 1966 12.4 0.138 0.139 23.795 23.816 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.422 23.423 qs_scf_new_mos 96 7.5 0.001 0.001 19.259 19.266 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.258 19.265 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.929 17.947 calculate_rho_elec 107 8.7 0.811 0.818 17.928 17.947 ot_scf_mini 96 9.5 0.003 0.003 17.449 17.449 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.590 15.619 init_scf_loop 11 6.9 0.001 0.001 14.143 14.143 sum_up_and_integrate 107 10.3 0.004 0.004 13.667 13.695 integrate_v_rspace 107 11.3 0.328 0.328 13.577 13.604 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.389 13.413 multiply_cannon 1966 13.4 0.320 0.324 11.978 11.986 multiply_cannon_loop 1966 14.4 0.246 0.247 11.011 11.031 prepare_preconditioner 11 7.9 0.000 0.000 10.769 10.778 make_preconditioner 11 8.9 0.000 0.000 10.769 10.778 make_m2s 3932 13.4 0.041 0.042 10.244 10.246 density_rs2pw 107 9.7 0.008 0.008 10.106 10.221 ot_mini 96 10.5 0.001 0.001 10.103 10.103 make_images 3932 14.4 1.062 1.069 10.081 10.082 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.508 9.785 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.899 8.899 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.091 8.285 pw_gpu_r3dc1d_3d_ps 546 13.1 2.185 2.190 8.012 8.012 pw_gpu_c1dr3d_3d_ps 535 14.2 2.062 2.083 7.550 7.579 grid_integrate_task_list 107 12.3 7.232 7.261 7.232 7.261 grid_collocate_task_list 107 9.7 6.980 7.065 6.980 7.065 init_scf_run 11 5.9 0.000 0.000 6.709 6.709 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.708 6.708 qs_ot_get_derivative 96 11.5 0.002 0.002 6.208 6.208 multiply_cannon_multrec 3932 15.4 1.837 1.867 6.050 6.076 potential_pw2rs 107 12.3 0.034 0.035 6.016 6.017 make_images_data 3932 15.4 0.053 0.053 5.963 5.971 hybrid_alltoall_any 3932 16.4 4.443 4.445 5.753 5.761 copy_dbcsr_to_fm 147 11.2 0.144 0.145 5.478 5.482 transfer_dbcsr_to_fm 11 10.9 0.041 0.046 5.079 5.085 dbcsr_to_fm_plan_create 11 12.9 4.347 4.539 4.729 4.743 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.409 4.561 build_core_ppl_forces 11 5.9 4.116 4.234 4.116 4.234 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.074 4.152 mp_alltoall_z22v 1081 15.6 3.962 3.998 3.962 3.998 ot_diis_step 96 11.5 0.005 0.006 3.873 3.873 dbcsr_mm_accdrv_process 8450 16.1 0.915 0.917 3.862 3.867 wfi_extrapolate 11 7.9 0.001 0.002 3.835 3.835 qs_create_task_list 11 7.9 0.000 0.000 3.494 3.565 generate_qs_task_list 11 8.9 1.485 1.500 3.494 3.564 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.422 3.423 apply_single 107 13.6 0.001 0.001 3.422 3.423 mp_waitall_1 55487 16.8 3.324 3.353 3.324 3.353 calculate_dm_sparse 107 9.5 0.001 0.001 3.250 3.255 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.201 3.201 qs_ot_get_p 107 10.4 0.001 0.001 3.180 3.180 multiply_cannon_sync_h2d 3932 15.4 2.803 2.833 2.803 2.833 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.736 2.737 transfer_rs2pw 439 10.6 0.008 0.008 2.487 2.671 pw_poisson_solve 107 10.3 0.003 0.003 2.490 2.491 yz_to_x 546 14.1 0.436 0.440 2.451 2.461 x_to_yz 535 15.2 0.475 0.477 2.423 2.443 cp_fm_cholesky_invert 11 10.9 2.438 2.438 2.438 2.438 calculate_first_density_matrix 1 7.0 0.000 0.000 2.429 2.429 jit_kernel_multiply 10 15.6 2.388 2.391 2.388 2.391 dbcsr_complete_redistribute 306 12.1 0.809 0.813 2.039 2.314 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.273 2.274 transfer_rs2pw_140 118 11.5 1.443 1.458 2.074 2.264 build_core_ppl 11 7.9 2.109 2.155 2.109 2.155 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.831 2.109 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.082 2.083 qs_ot_p2m_diag 44 11.0 0.078 0.079 2.062 2.064 pw_gpu_fg 546 14.1 2.061 2.063 2.061 2.063 build_overlap_matrix_low 22 6.9 1.888 1.926 1.980 2.018 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.212, 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=71.094, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.232, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.98, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.443, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.347, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.116, 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 0.046 0.047 248.673 248.673 qs_mol_dyn_low 1 2.0 0.004 0.004 247.937 247.940 qs_forces 11 3.9 0.002 0.003 247.883 247.883 qs_energies 11 4.9 0.001 0.001 215.472 215.473 velocity_verlet 10 3.0 0.001 0.002 195.513 195.532 scf_env_do_scf 11 5.9 0.001 0.002 194.063 194.064 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 167.635 167.635 rebuild_ks_matrix 117 8.5 0.001 0.001 127.055 127.055 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 127.054 127.055 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.087 113.089 fft_wrap_pw1pw2 2000 12.9 0.050 0.050 70.832 70.851 qs_vxc_create 117 10.5 0.003 0.003 67.641 67.641 xc_vxc_pw_create 117 11.5 1.498 1.501 67.638 67.639 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 67.179 67.259 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.984 61.996 calculate_rho_elec 117 8.9 1.267 1.270 61.983 61.995 sum_up_and_integrate 117 10.5 0.005 0.006 44.803 44.873 integrate_v_rspace 117 11.5 0.219 0.220 44.606 44.672 grid_collocate_task_list 117 9.9 42.023 42.137 42.023 42.137 xc_pw_derive 702 13.5 0.010 0.010 39.617 39.657 xc_rho_set_and_dset_create 117 12.5 0.951 0.957 39.359 39.363 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.790 10.844 37.907 37.933 grid_integrate_task_list 117 12.5 33.261 33.331 33.261 33.331 pw_gpu_r3dc1d_3d_ps 947 14.5 9.711 9.743 32.863 32.909 xc_pw_divergence 117 12.5 0.006 0.006 26.377 26.381 init_scf_loop 14 6.8 0.001 0.001 26.377 26.378 mp_alltoall_z22v 2000 16.9 19.105 19.105 19.105 19.105 density_rs2pw 117 9.9 0.010 0.010 18.664 18.794 dbcsr_multiply_generic 2035 12.5 0.147 0.150 18.461 18.521 xc_functional_eval 117 13.5 0.002 0.002 17.829 17.839 pbe_lda_eval 117 14.5 17.827 17.837 17.827 17.837 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.459 17.625 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.768 14.769 qs_scf_new_mos 106 7.8 0.001 0.001 13.721 13.725 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.720 13.724 x_to_yz 1053 16.2 2.663 2.664 12.747 12.759 ot_scf_mini 106 9.8 0.003 0.003 12.288 12.290 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.889 11.889 potential_pw2rs 117 12.5 0.060 0.061 11.125 11.126 yz_to_x 947 15.5 1.866 1.873 10.887 10.890 prepare_preconditioner 14 7.8 0.000 0.000 10.678 10.684 make_preconditioner 14 8.8 0.000 0.000 10.678 10.684 multiply_cannon 2035 13.5 0.317 0.324 9.219 9.230 build_core_ppl_forces 11 5.9 8.873 9.025 8.873 9.025 init_scf_run 11 5.9 0.000 0.000 9.022 9.022 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.021 9.021 pw_gpu_sf 1053 16.2 8.429 8.436 8.429 8.436 multiply_cannon_loop 2035 14.5 0.247 0.249 8.178 8.197 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.631 7.689 make_m2s 4070 13.5 0.044 0.045 7.677 7.684 pw_gpu_fg 947 15.5 7.568 7.664 7.568 7.664 make_images 4070 14.5 1.026 1.038 7.493 7.501 ot_mini 106 10.8 0.001 0.001 7.449 7.451 wfi_extrapolate 11 7.9 0.002 0.002 7.023 7.023 pw_gpu_ffc 1053 16.2 5.923 5.958 5.923 5.958 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.682 5.834 build_overlap_matrix_low 22 6.9 5.577 5.589 5.656 5.669 build_kinetic_matrix_low 22 6.9 5.262 5.263 5.355 5.355 pw_poisson_solve 117 10.5 0.003 0.003 4.855 4.856 pw_gpu_cff 947 15.5 4.635 4.656 4.635 4.656 qs_ot_get_derivative 106 11.8 0.002 0.002 4.608 4.612 transfer_rs2pw 479 10.8 0.010 0.010 4.382 4.563 make_full_single_inverse 14 9.8 0.002 0.002 4.375 4.377 multiply_cannon_multrec 4070 15.5 1.791 1.819 4.297 4.324 pw_derive 1053 13.8 4.205 4.220 4.205 4.220 make_images_data 4070 15.5 0.056 0.057 4.037 4.044 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.870 3.914 transfer_rs2pw_200 128 11.7 2.607 2.642 3.642 3.826 hybrid_alltoall_any 4070 16.5 2.801 2.810 3.805 3.809 copy_dbcsr_to_fm 143 10.8 0.088 0.089 3.584 3.591 build_core_ppl 11 7.9 3.478 3.537 3.478 3.537 mp_waitall_1 57459 16.9 3.476 3.476 3.476 3.476 transfer_dbcsr_to_fm 14 10.8 0.007 0.012 3.212 3.217 transfer_pw2rs 479 13.4 0.006 0.006 3.150 3.151 dbcsr_to_fm_plan_create 14 12.8 2.678 2.846 3.022 3.025 ot_diis_step 106 11.8 0.005 0.005 2.820 2.820 pw_copy 1755 13.0 2.810 2.817 2.810 2.817 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.760 2.760 dbcsr_sym_matrix_vector_mult 1269 12.5 0.037 0.037 2.717 2.719 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.636 2.666 gev_build_subspace 23 11.5 0.011 0.011 2.546 2.546 qs_create_task_list 11 7.9 0.000 0.000 2.525 2.533 generate_qs_task_list 11 8.9 1.396 1.398 2.525 2.533 transfer_pw2rs_200 128 14.1 1.621 1.621 2.520 2.522 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.412 2.415 apply_single 120 13.8 0.001 0.001 2.412 2.414 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.318 2.360 2.325 2.366 dbcsr_mm_accdrv_process 9388 16.2 0.767 0.921 2.244 2.247 pw_poisson_set 118 11.5 0.005 0.005 2.206 2.207 calculate_dm_sparse 117 9.7 0.001 0.001 2.160 2.168 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.045 2.046 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.885 1.887 pw_integral_ab_c1d_c1d_gs 117 11.5 1.833 1.837 1.861 1.862 multiply_cannon_sync_h2d 4070 15.5 1.793 1.810 1.793 1.810 qs_ot_get_p 120 10.5 0.001 0.001 1.759 1.769 pw_axpy 1170 12.0 1.645 1.663 1.645 1.663 dbcsr_complete_redistribute 309 11.8 0.555 0.573 1.411 1.564 dbcsr_special_finalize 6105 15.5 0.036 0.037 1.516 1.518 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.455 1.457 mp_sendrecv_dv 479 12.8 1.265 1.411 1.265 1.411 dbcsr_merge_single_wm 4070 16.5 0.134 0.138 1.401 1.401 cp_fm_cholesky_invert 14 10.8 1.381 1.381 1.381 1.381 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.202 1.355 calculate_rho_core 11 7.9 0.169 0.170 1.287 1.344 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.270 1.281 dbcsr_dot 1125 12.2 1.189 1.198 1.266 1.270 calculate_first_density_matrix 1 7.0 0.000 0.000 1.170 1.170 jit_kernel_multiply 12 15.1 0.961 1.106 0.961 1.106 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.975 0.978 dbcsr_sort_data 4070 17.5 0.974 0.976 0.974 0.976 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.835 0.835 dbcsr_copy 7812 13.3 0.208 0.209 0.828 0.834 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.830 0.830 build_core_ppnl_forces 11 5.9 0.810 0.815 0.810 0.815 grid_create_task_list 11 9.9 0.805 0.809 0.805 0.809 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.799 0.800 calculate_ptrace_kp 234 9.5 0.001 0.001 0.798 0.799 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.621 0.769 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.704 0.729 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.710 0.710 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.680 0.680 cp_fm_diag_elpa_base 19 14.0 0.669 0.672 0.679 0.679 cp_fm_cholesky_decompose 28 10.5 0.671 0.676 0.671 0.676 make_images_pack 4070 15.5 0.639 0.641 0.654 0.656 qs_init_subsys 1 2.0 0.001 0.001 0.643 0.643 dbcsr_finalize 4471 13.9 0.062 0.063 0.638 0.641 qs_env_setup 1 3.0 0.000 0.000 0.635 0.636 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.634 0.635 pw_env_rebuild 1 5.0 0.000 0.000 0.634 0.635 pw_grid_setup 4 6.0 0.000 0.000 0.607 0.608 cp_fm_uplo_to_full 47 13.4 0.450 0.607 0.450 0.607 mp_sum_d 3821 11.6 0.453 0.607 0.453 0.607 pw_grid_setup_internal 4 7.0 0.007 0.007 0.596 0.597 transfer_rs2pw_70 117 11.9 0.392 0.394 0.571 0.576 dbcsr_copy_into_existing 22 7.9 0.563 0.569 0.563 0.569 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.561 0.562 pw_zero 585 13.0 0.550 0.554 0.550 0.554 make_basis_sm 14 9.3 0.001 0.001 0.546 0.547 dbcsr_merge_all 4084 15.1 0.182 0.182 0.541 0.543 mp_alltoall_d11v 1442 13.8 0.506 0.524 0.506 0.524 dbcsr_mm_accdrv_process_sort 9388 17.2 0.516 0.522 0.516 0.522 acc_transpose_blocks 4070 15.5 0.021 0.022 0.518 0.519 transfer_pw2rs_70 117 14.5 0.318 0.318 0.488 0.489 pw_grid_sort 4 8.0 0.351 0.352 0.478 0.482 dbcsr_sort_indices 10772 16.5 0.441 0.444 0.441 0.444 mp_sum_l 6134 13.5 0.365 0.441 0.365 0.441 parallel_gemm_fm_cosma 96 8.9 0.420 0.422 0.420 0.422 mp_alltoall_i 14 13.8 0.227 0.416 0.227 0.416 calculate_ecore_overlap 22 5.9 0.002 0.002 0.235 0.413 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.410 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.410 ot_scf_init 14 7.8 0.002 0.002 0.403 0.407 reorthogonalize_vectors 10 9.0 0.000 0.000 0.390 0.390 mp_alltoall_i22 476 13.8 0.205 0.355 0.205 0.355 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.227 0.228 0.350 0.352 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.329 0.331 dbcsr_add_d 1795 13.1 0.003 0.003 0.326 0.327 dbcsr_add_anytype 1795 14.1 0.174 0.176 0.323 0.324 distribute_tasks 11 9.9 0.308 0.309 0.308 0.309 pw_scale 468 12.0 0.302 0.303 0.302 0.303 setup_rec_index_2d 4070 14.5 0.289 0.291 0.289 0.291 integrate_v_core_rspace 11 7.9 0.070 0.071 0.287 0.288 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.263 0.269 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.261 0.265 pw_multiply_with 117 11.5 0.263 0.263 0.263 0.263 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.256 0.260 dbcsr_make_untransposed_blocks 2481 13.4 0.246 0.247 0.258 0.259 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.673, 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=125.667, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.023, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.261, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.105, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.827, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.79, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.253 0.253 823.690 823.690 qs_mol_dyn_low 1 2.0 0.004 0.004 821.310 821.313 qs_forces 11 3.9 0.002 0.002 821.260 821.261 qs_energies 11 4.9 0.002 0.002 737.363 737.364 scf_env_do_scf 11 5.9 0.001 0.002 698.350 698.351 velocity_verlet 10 3.0 0.002 0.002 653.563 653.581 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 628.217 628.217 rebuild_ks_matrix 117 8.5 0.001 0.001 536.173 536.178 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 536.172 536.177 qs_ks_update_qs_env 119 7.8 0.001 0.002 467.112 467.117 fft_wrap_pw1pw2 3053 12.6 0.076 0.077 439.522 439.662 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 421.374 421.484 qs_vxc_create 117 10.5 0.003 0.003 293.384 293.401 xc_vxc_pw_create 117 11.5 4.840 4.852 293.381 293.399 qs_rho_update_rho_low 117 7.9 0.001 0.001 228.598 228.602 calculate_rho_elec 234 8.9 6.909 6.920 228.596 228.601 pw_gpu_c1dr3d_3d_ps 1521 15.1 122.265 122.310 220.058 220.068 pw_gpu_r3dc1d_3d_ps 1532 14.1 124.001 124.071 219.369 219.498 xc_pw_derive 702 13.5 0.012 0.013 189.975 189.983 sum_up_and_integrate 117 10.5 0.008 0.008 188.082 188.446 integrate_v_rspace 234 11.5 0.433 0.434 187.185 187.546 density_rs2pw 234 9.9 0.022 0.023 166.963 167.265 xc_rho_set_and_dset_create 117 12.5 6.084 6.093 161.041 161.058 xc_pw_divergence 117 12.5 0.007 0.007 126.183 126.195 potential_pw2rs 234 12.5 0.289 0.294 99.024 99.178 grid_integrate_task_list 234 12.5 87.726 88.240 87.726 88.240 mp_alltoall_z22v 3053 16.6 73.562 73.817 73.562 73.817 init_scf_loop 13 6.8 0.001 0.001 70.083 70.083 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 69.839 69.840 xc_functional_eval 234 13.5 0.004 0.004 56.797 56.797 libxc_spin_unpolarized_eval 234 14.5 56.339 56.342 56.793 56.793 grid_collocate_task_list 234 9.9 54.580 54.886 54.580 54.886 yz_to_x 1532 15.1 8.138 8.166 45.713 45.844 x_to_yz 1521 16.1 9.742 9.758 45.729 45.808 transfer_rs2pw 947 10.9 0.022 0.022 36.260 36.605 transfer_rs2pw_400 245 11.8 25.863 25.866 31.707 32.029 pw_gpu_sf 1521 16.1 31.717 31.723 31.717 31.723 pw_gpu_fg 1532 15.1 31.608 31.633 31.608 31.633 transfer_pw2rs 947 13.5 0.017 0.017 30.025 30.028 transfer_pw2rs_400 245 14.3 21.220 21.234 26.656 26.666 init_scf_run 11 5.9 0.000 0.000 24.923 24.923 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.923 24.923 wfi_extrapolate 11 7.9 0.002 0.002 21.258 21.258 pw_gpu_ffc 1521 16.1 20.320 20.338 20.320 20.338 dbcsr_multiply_generic 2100 12.6 0.147 0.150 18.890 19.244 pw_poisson_solve 117 10.5 0.004 0.004 18.009 18.011 pw_gpu_cff 1532 15.1 17.890 17.932 17.890 17.932 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.281 14.367 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.860 14.050 qs_scf_new_mos 106 7.8 0.001 0.001 13.811 13.817 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.810 13.816 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.601 13.601 pw_derive 1053 13.8 13.027 13.031 13.027 13.031 ot_scf_mini 106 9.8 0.003 0.003 12.373 12.377 prepare_preconditioner 13 7.8 0.000 0.000 10.162 10.167 make_preconditioner 13 8.8 0.000 0.000 10.162 10.166 pw_copy 2223 13.1 9.567 9.569 9.567 9.569 multiply_cannon 2100 13.6 0.316 0.320 9.321 9.337 mp_waitall_1 59747 17.0 8.999 9.028 8.999 9.028 pw_integral_ab_c1d_c1d_gs 117 11.5 8.212 8.272 8.576 8.586 multiply_cannon_loop 2100 14.6 0.257 0.259 8.300 8.320 make_m2s 4200 13.6 0.044 0.045 7.582 7.586 ot_mini 106 10.8 0.001 0.001 7.455 7.458 mp_sendrecv_dv 947 12.9 7.084 7.412 7.084 7.412 make_images 4200 14.6 0.999 1.001 7.400 7.406 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.101 7.104 pw_poisson_set 118 11.5 0.006 0.006 6.981 6.983 build_core_ppl_forces 11 5.9 6.423 6.595 6.423 6.595 pw_axpy 1638 11.7 6.416 6.424 6.416 6.424 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.118 6.152 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.461 5.602 calculate_rho_core 11 7.9 0.448 0.448 5.054 5.086 build_overlap_matrix_low 22 6.9 4.732 4.733 4.804 4.806 qs_ot_get_derivative 106 11.8 0.002 0.002 4.669 4.673 build_kinetic_matrix_low 22 6.9 4.543 4.547 4.627 4.630 multiply_cannon_multrec 4200 15.6 1.815 1.829 4.373 4.382 make_full_single_inverse 13 9.8 0.002 0.002 4.116 4.116 make_images_data 4200 15.6 0.059 0.059 3.987 3.988 transfer_rs2pw_140 234 11.9 2.821 2.836 3.817 3.848 hybrid_alltoall_any 4200 16.6 2.755 2.758 3.752 3.753 copy_dbcsr_to_fm 138 10.8 0.085 0.086 3.542 3.552 transfer_dbcsr_to_fm 13 10.8 0.003 0.005 3.184 3.187 dbcsr_to_fm_plan_create 13 12.8 2.601 2.628 2.989 2.996 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.884 2.933 ot_diis_step 106 11.8 0.005 0.005 2.765 2.765 transfer_pw2rs_140 234 14.5 1.723 1.729 2.710 2.716 build_core_ppl 11 7.9 2.599 2.633 2.599 2.633 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.604 2.606 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.035 2.564 2.566 gev_build_subspace 22 11.5 0.010 0.010 2.404 2.404 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.336 2.344 apply_single 119 13.8 0.001 0.001 2.336 2.344 dbcsr_mm_accdrv_process 9484 16.3 0.482 0.626 2.299 2.308 pw_zero 702 12.6 2.296 2.303 2.296 2.303 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.198 2.201 2.204 2.207 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.162 2.164 calculate_dm_sparse 117 9.7 0.001 0.001 2.154 2.157 qs_init_subsys 1 2.0 0.001 0.001 2.040 2.040 qs_env_setup 1 3.0 0.000 0.000 2.031 2.032 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.031 2.032 pw_env_rebuild 1 5.0 0.000 0.000 2.031 2.032 pw_grid_setup 4 6.0 0.000 0.000 1.966 1.967 pw_grid_setup_internal 4 7.0 0.021 0.021 1.934 1.935 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.914 1.915 qs_create_task_list 11 7.9 0.000 0.000 1.811 1.840 generate_qs_task_list 11 8.9 0.910 0.917 1.811 1.840 qs_ot_get_p 119 10.6 0.001 0.001 1.826 1.832 multiply_cannon_sync_h2d 4200 15.6 1.797 1.819 1.797 1.819 pw_grid_sort 4 8.0 1.159 1.172 1.577 1.592 dbcsr_special_finalize 6300 15.6 0.036 0.036 1.498 1.503 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.494 1.496 dbcsr_complete_redistribute 299 11.7 0.558 0.562 1.345 1.489 jit_kernel_multiply 13 15.1 1.292 1.430 1.292 1.430 mp_sum_d 3883 11.6 1.085 1.400 1.085 1.400 dbcsr_merge_single_wm 4200 16.6 0.133 0.135 1.380 1.385 integrate_v_core_rspace 11 7.9 0.155 0.155 1.376 1.377 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.145 1.286 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.276 1.282 cp_fm_cholesky_invert 13 10.8 1.260 1.260 1.260 1.260 dbcsr_dot 1134 12.2 1.169 1.170 1.242 1.245 pw_scale 585 11.9 1.236 1.239 1.236 1.239 calculate_first_density_matrix 1 7.0 0.000 0.000 1.207 1.208 mp_sum_l 6329 13.5 0.800 1.162 0.800 1.162 dbcsr_sort_data 4200 17.6 0.958 0.962 0.958 0.962 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.960 0.962 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.907 0.915 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.861 0.861 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.833 0.834 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=823.69, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=359.797, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=124.001, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=122.265, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.726, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.562, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=56.339, 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 0.028 0.028 89.261 89.261 qs_energies 1 2.0 0.001 0.001 87.895 87.895 scf_env_do_scf 1 3.0 0.000 0.000 86.839 86.839 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 86.839 86.839 qs_scf_new_mos_kp 10 5.0 0.000 0.000 84.281 84.355 do_general_diag_kp 10 6.0 34.219 34.343 84.281 84.354 cp_cfm_geeig_local 14956 7.0 30.950 31.110 30.950 31.110 kpoint_density_transform 10 7.0 0.014 0.014 17.080 17.082 kpoint_density_transform_regul 10 8.0 0.157 0.163 17.045 17.045 kp_density_fft 10 9.0 1.984 1.984 13.422 13.422 k_grid_to_cell_fft 910 10.0 2.629 2.658 9.464 9.494 fft3d_s 28881 11.0 6.810 6.870 6.836 6.896 mp_alltoall_z11v 910 10.0 1.975 2.004 1.975 2.004 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.880 1.954 copy_fm_to_dbcsr 8860 9.0 0.050 0.051 1.804 1.818 rebuild_ks_matrix 10 6.0 0.000 0.000 1.738 1.812 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.738 1.812 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=89.261, 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=12.668999999999997, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.219, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=30.95, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.81, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.629, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=1.984, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.023 102.412 102.412 qs_energies 1 2.0 0.000 0.000 102.084 102.087 mp2_main 1 3.0 0.000 0.000 94.977 94.980 mp2_gpw_main 1 4.0 0.000 0.000 93.292 93.296 rpa_ri_compute_en 1 5.0 0.000 0.000 86.173 86.177 rpa_num_int 1 6.0 0.001 0.001 86.165 86.168 compute_mat_P_omega 1 7.0 0.002 0.002 68.488 68.489 dbt_total 2336 9.6 0.022 0.023 68.337 68.337 compute_mat_P_omega_contract 10 8.0 5.430 5.469 68.156 68.172 dbt_contract 787 11.0 0.048 0.049 44.477 44.479 dbt_tas_total 1149 12.2 0.146 0.146 34.391 34.391 dbt_tas_multiply 807 12.1 0.003 0.003 33.689 33.690 dbt_tas_dbm 807 14.1 0.006 0.006 26.031 26.031 dbm_multiply 807 16.1 25.214 25.580 25.214 25.580 dbt_copy 1107 10.7 0.066 0.067 24.030 24.325 compute_mat_P_omega_calc_M_occ 250 9.0 5.495 5.541 23.609 23.609 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.714 17.007 dbt_reshape 594 11.8 6.591 6.760 16.146 16.241 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.431 14.431 compute_QP_energies 1 7.0 0.000 0.000 11.974 11.974 compute_self_energy_cubic_gw 1 8.0 0.127 0.127 11.974 11.974 dbt_tas_reserve_blocks_index 3266 14.3 0.682 0.686 10.268 10.643 dbm_reserve_blocks 3634 15.3 9.873 10.251 9.873 10.251 dbt_crop 1042 12.0 6.651 6.741 8.889 9.022 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.929 8.929 dbt_reserve_blocks_index 2347 13.0 0.332 0.336 8.554 8.801 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.352 8.619 mp_waitall_2 2656 15.9 7.749 7.758 7.749 7.758 dbt_tas_mm_2 251 15.0 0.003 0.003 7.613 7.613 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.109 7.109 dbt_communicate_buffer 594 12.8 0.013 0.013 7.046 7.053 scf_env_do_scf 1 3.0 0.000 0.000 6.562 6.562 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.561 6.562 contract_cubic_gw 21 9.0 0.000 0.000 5.693 5.693 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.665 5.670 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.435 5.442 dbt_tas_copy 511 11.5 2.518 2.583 4.391 4.581 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.496 4.548 multiply_cannon 30 9.1 0.012 0.012 4.304 4.351 multiply_cannon_loop 30 10.1 0.004 0.004 4.248 4.298 multiply_cannon_multrec 60 11.1 0.261 0.264 3.705 3.721 qs_scf_new_mos 17 5.0 0.000 0.001 3.500 3.538 dbcsr_mm_accdrv_process 328 12.3 0.416 0.811 3.162 3.168 jit_kernel_multiply 17 11.4 2.739 3.127 2.739 3.127 get_2c_integrals 1 6.0 0.000 0.000 2.698 2.698 trace_sigma_gw 21 9.0 0.372 0.383 2.681 2.681 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.521 2.521 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.506 2.507 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.490 2.490 rebuild_ks_matrix 17 6.0 0.000 0.000 2.483 2.483 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.229 0.236 2.285 2.419 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.415 2.419 dbm_copy 1614 15.1 2.379 2.383 2.379 2.383 build_3c_integrals 5 6.0 1.482 1.527 2.118 2.252 dbt_split_copyback 70 10.6 0.882 0.895 2.172 2.180 mp_sync 8688 11.6 2.125 2.175 2.125 2.175 dbt_tas_reserve_blocks_templat 551 12.6 0.068 0.072 1.928 2.055 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=102.412, 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=46.33400000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.214, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.873, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.749, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.651, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.591, 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 0.024 0.025 200.639 200.640 qs_forces 1 2.0 0.000 0.000 200.178 200.178 rebuild_ks_matrix 7 6.6 0.000 0.000 196.057 196.058 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 196.057 196.058 hfx_ks_matrix 7 8.6 0.000 0.000 192.093 192.093 dbt_total 849 11.0 0.009 0.009 141.793 141.793 hfx_ri_update_ks 7 9.6 0.000 0.000 107.965 107.965 hfx_ri_update_ks_Pmat 7 10.6 22.742 22.788 107.959 107.959 qs_energies 1 3.0 0.000 0.000 103.045 103.045 scf_env_do_scf 1 4.0 0.000 0.000 101.065 101.065 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.970 98.970 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.095 97.095 hfx_ri_update_forces 1 7.0 1.089 1.105 84.126 84.126 dbt_contract 207 12.4 0.050 0.050 80.670 80.670 dbt_tas_total 369 13.4 0.079 0.079 66.726 66.726 dbt_tas_multiply 216 13.5 0.001 0.001 63.854 63.854 dbt_copy 423 11.8 0.045 0.045 55.977 56.637 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.658 54.658 dbt_tas_dbm 216 15.5 0.002 0.002 49.835 49.836 hfx_ri_forces_Pmat_3c 1 8.0 3.523 3.544 48.712 48.721 dbm_multiply 216 17.5 46.695 46.921 46.695 46.921 init_scf_loop 2 5.0 0.000 0.000 46.406 46.406 dbt_reshape 175 13.2 18.813 18.842 43.119 43.213 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.211 30.211 precalc_derivatives 1 8.0 1.951 1.954 29.482 29.484 mp_waitall_2 1022 16.5 22.554 22.603 22.554 22.603 dbt_tas_mm_2 91 16.5 0.001 0.001 20.867 20.867 dbt_communicate_buffer 175 14.2 0.005 0.005 18.545 18.627 dbt_tas_reserve_blocks_index 1323 15.4 1.785 1.794 17.919 18.294 dbm_reserve_blocks 1491 16.3 16.779 17.148 16.779 17.148 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.924 16.924 dbt_crop 372 13.7 12.918 12.924 16.799 16.846 build_3c_derivatives 3 9.0 2.514 2.560 16.217 16.221 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.687 15.786 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.156 15.156 dbt_reserve_blocks_index 889 14.5 0.639 0.644 14.957 15.001 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.668 14.707 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 13.979 13.979 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.858 10.982 dbt_tas_copy 248 12.5 4.070 4.235 7.431 7.939 mp_sync 2901 12.8 6.995 7.792 6.995 7.792 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.510 5.511 dbt_tas_replicate 168 15.1 2.328 2.341 5.225 5.293 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.771 4.772 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.736 1.739 4.508 4.511 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.029 4.062 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.639, 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=73.05600000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.695, 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=22.742, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.554, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.813, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.779, 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 0.013 105.519 105.519 qs_energies 1 2.0 0.000 0.000 105.327 105.328 mp2_main 1 3.0 0.000 0.000 96.649 96.650 mp2_gpw_main 1 4.0 0.001 0.001 96.098 96.099 mp2_ri_gpw_compute_in 1 5.0 0.565 0.570 51.512 51.536 mp2_ri_gpw_compute_en 1 5.0 0.091 0.091 44.524 44.549 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 43.197 43.216 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.996 13.027 41.821 41.822 dbcsr_multiply_generic 2666 8.0 0.169 0.172 22.458 22.499 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.015 21.532 21.574 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.742 0.757 16.685 16.705 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.261 16.323 local_gemm 1040 8.0 15.943 15.977 15.943 15.977 make_m2s 5332 9.0 0.057 0.058 12.720 12.839 make_images 5332 10.0 2.218 2.238 12.537 12.657 multiply_cannon 2666 9.0 0.421 0.423 9.040 9.122 make_images_data 5332 11.0 0.073 0.075 8.624 8.712 hybrid_alltoall_any 5332 12.0 8.419 8.500 8.445 8.528 multiply_cannon_loop 2666 10.0 0.202 0.207 7.889 7.982 integrate_v_rspace 1338 8.0 1.054 1.060 7.824 7.903 fft_wrap_pw1pw2 26668 10.4 0.151 0.156 7.686 7.823 get_2c_integrals 1 6.0 0.005 0.005 7.743 7.749 scf_env_do_scf 1 3.0 0.000 0.000 7.730 7.731 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.730 7.731 collocate_function 1328 8.0 5.156 5.187 7.238 7.393 compute_2c_integrals 1 7.0 0.007 0.008 7.162 7.162 compute_2c_integrals_loop_lm 1 8.0 0.022 0.022 6.889 6.993 mp2_eri_2c_integrate_gpw 1 9.0 2.089 2.132 6.868 6.971 qs_scf_new_mos 10 5.0 0.000 0.000 6.046 6.046 mp2_ri_gpw_compute_en_comm 221 7.0 1.044 1.045 5.865 5.879 grid_integrate_task_list 1338 9.0 5.431 5.498 5.431 5.498 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.638 3.656 5.136 5.171 mp2_ri_gpw_compute_en_ener 1040 7.0 5.066 5.089 5.066 5.089 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.482 4.604 pw_gpu_r3dc1d_3d 13282 12.2 3.792 3.958 3.792 3.958 multiply_cannon_multrec 2676 11.0 1.779 1.805 3.892 3.934 mp_sendrecv_dm3 442 8.0 3.735 3.762 3.735 3.762 copy_dbcsr_to_fm 1351 8.0 0.091 0.091 3.468 3.486 eigensolver 11 5.8 0.002 0.002 3.381 3.385 potential_pw2rs 2666 10.0 0.108 0.111 2.680 2.751 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.684 2.685 pw_gpu_c1dr3d_3d 13280 12.7 2.664 2.685 2.664 2.685 cp_fm_diag_elpa_base 11 7.8 2.598 2.616 2.682 2.683 fill_local_i_aL 884 7.5 2.294 2.334 2.294 2.334 replicate_iaK_2intgroup 1 6.0 2.143 2.157 2.286 2.301 collocate_single_gaussian 1328 10.0 0.101 0.105 2.280 2.288 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.258 2.281 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.157 2.218 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.519, 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=57.574000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.943, 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=12.996, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.419, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.431, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.156, 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 0.101 0.101 197.805 197.805 qs_energies 1 2.0 0.000 0.000 196.693 196.693 scf_env_do_scf 1 3.0 0.000 0.000 182.563 182.563 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 182.563 182.563 qs_ks_update_qs_env 15 5.0 0.000 0.000 86.023 86.053 rebuild_ks_matrix 15 6.0 0.000 0.000 85.817 85.847 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.817 85.847 qs_scf_new_mos 15 5.0 0.137 0.158 64.638 64.671 fft_wrap_pw1pw2 1071 10.6 0.029 0.029 54.426 54.458 eigensolver 15 6.0 0.002 0.003 46.099 46.158 qs_vxc_create 15 8.0 0.168 0.180 42.638 42.644 sum_up_and_integrate 15 8.0 0.001 0.001 41.645 41.667 integrate_v_rspace 15 9.0 0.049 0.049 41.619 41.640 grid_integrate_task_list 15 10.0 34.132 34.162 34.132 34.162 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.359 29.360 calculate_rho_elec 16 6.0 0.186 0.186 29.359 29.360 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.112 28.117 cp_fm_diag_elpa_base 15 8.0 26.338 26.894 28.107 28.107 fft_wrap_pw1pw2_150 735 11.9 0.004 0.005 27.469 27.493 pw_gpu_r3dc1d_3d_ps 516 12.6 6.272 6.308 27.219 27.260 pw_gpu_c1dr3d_3d_ps 555 12.7 5.623 5.630 27.172 27.180 calculate_vxc_nlvdw 15 9.0 1.081 1.092 27.118 27.120 grid_collocate_task_list 16 7.0 17.352 17.385 17.352 17.385 cp_fm_cholesky_restore 45 7.0 16.129 16.841 16.129 16.841 copy_dbcsr_to_fm 16 5.9 0.485 0.493 15.810 15.847 dbcsr_to_fm_plan_create 16 6.9 13.327 13.551 14.803 14.901 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 14.669 14.710 vdW_theta_forward 15 10.0 0.614 0.623 12.225 12.237 density_rs2pw 16 7.0 0.002 0.002 11.805 11.843 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.195 10.195 vdW_theta_inverse 15 10.0 0.426 0.429 9.861 9.862 mp_alltoall_z22v 1071 14.6 9.306 9.400 9.306 9.400 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.887 8.946 pw_gpu_ffc 555 13.7 8.871 8.908 8.871 8.908 pw_gpu_cff 516 13.6 8.676 8.677 8.676 8.677 xc_vxc_pw_create 15 9.0 0.184 0.185 8.591 8.593 potential_pw2rs 15 10.0 0.007 0.007 7.438 7.446 pw_gpu_fg 516 13.6 6.825 6.870 6.825 6.870 pw_gpu_sf 555 13.7 6.789 6.791 6.789 6.791 x_to_yz 555 13.7 1.010 1.012 5.858 5.907 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.555 5.555 yz_to_x 516 13.6 0.932 0.933 5.390 5.430 prepare_nlvdw_density 15 9.0 0.070 0.070 5.061 5.061 xc_pw_derive 90 11.0 0.001 0.001 5.056 5.056 xc_rho_set_and_dset_create 15 10.0 0.130 0.131 4.994 5.016 build_core_ppnl 1 5.0 4.944 4.984 4.944 4.984 cp_fm_uplo_to_full 30 8.0 3.625 4.831 3.625 4.831 gspace_mixing 14 5.0 0.130 0.131 4.175 4.175 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=197.805, 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=90.527, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.132, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.338, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.352, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.129, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.327, 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 2.004 2.016 162.701 162.701 qs_energies 1 2.0 0.000 0.000 160.590 160.590 ls_scf 1 3.0 0.000 0.000 153.363 153.363 ls_scf_main 1 4.0 0.001 0.001 141.949 141.951 density_matrix_trs4 5 5.0 0.004 0.004 113.076 113.109 dbcsr_multiply_generic 95 6.2 0.165 0.168 97.658 97.678 multiply_cannon 95 7.2 1.943 1.958 68.361 68.438 multiply_cannon_loop 95 8.2 0.172 0.174 57.211 57.345 multiply_cannon_multrec 190 9.2 43.606 43.828 48.876 49.066 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.981 27.011 make_m2s 190 7.2 0.016 0.016 24.760 24.796 make_images 190 8.2 5.398 5.614 24.213 24.254 matrix_ls_to_qs 5 6.0 0.000 0.000 17.600 17.633 dbcsr_complete_redistribute 11 7.5 10.554 10.564 14.969 14.979 matrix_decluster 5 7.0 0.000 0.000 13.666 13.673 arnoldi_extremal 6 6.2 0.000 0.000 11.666 11.666 arnoldi_normal_ev 6 7.2 0.005 0.005 11.665 11.666 build_subspace 12 8.2 0.033 0.033 11.433 11.433 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.229 11.229 rebuild_ks_matrix 6 7.2 0.000 0.000 10.876 10.878 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.876 10.878 build_dftb_coulomb 6 9.2 0.818 0.824 10.576 10.577 make_images_data 190 9.2 0.007 0.007 10.367 10.547 dbcsr_matrix_vector_mult 310 9.0 0.075 0.075 10.330 10.399 hybrid_alltoall_any 201 10.0 6.771 6.824 9.967 10.141 dbcsr_matrix_vector_mult_local 310 10.0 9.813 9.885 9.818 9.889 ls_scf_init_scf 1 4.0 0.000 0.000 9.733 9.737 tb_ewald_overlap 6 10.2 9.474 9.532 9.474 9.532 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.849 7.855 dbcsr_finalize 277 7.6 0.110 0.113 7.656 7.681 calculate_norms 380 9.2 7.564 7.580 7.564 7.580 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.168 7.168 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.113 7.114 dbcsr_merge_all 247 8.6 1.470 1.522 7.002 7.021 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.592 6.606 build_neighbor_lists_sab_tbe 1 5.0 6.413 6.427 6.413 6.427 dbcsr_copy 443 8.0 0.980 0.982 4.926 4.951 dbcsr_special_finalize 285 9.2 0.005 0.005 4.893 4.899 setup_rec_index_2d 190 8.2 4.865 4.867 4.865 4.867 dbcsr_sort_indices 643 10.1 4.643 4.672 4.643 4.672 dbcsr_add_d 130 6.0 0.001 0.001 4.370 4.414 dbcsr_add_anytype 130 7.0 1.855 1.863 4.369 4.414 dbcsr_dot 66 6.3 3.898 3.930 4.181 4.238 dbcsr_mm_accdrv_process 8119 10.0 0.427 0.491 4.178 4.209 dbcsr_data_new 3509 9.3 4.088 4.098 4.088 4.098 mp_waitall_1 2666 10.6 3.751 4.052 3.751 4.052 dbcsr_copy_into_existing 5 8.0 3.933 3.959 3.934 3.960 dbcsr_mm_accdrv_process_sort 8119 11.0 3.695 3.717 3.695 3.717 tree_to_linear_d 11 10.5 3.577 3.593 3.577 3.593 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.286 3.316 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.286 3.316 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.257 3.287 dbcsr_mm_accdrv_init 95 11.2 0.384 0.432 3.257 3.287 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=162.701, 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=81.69, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=43.606, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.554, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.813, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.474, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.564, 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 49.169 49.170 lib_test 1 2.0 0.000 0.000 49.161 49.162 dbcsr_run_tests 3 3.0 0.000 0.000 49.161 49.161 test_multiplies_multiproc 3 4.0 0.001 0.001 38.097 38.105 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.405 29.406 multiply_cannon 9 6.0 0.450 0.548 19.215 19.738 multiply_cannon_loop 9 7.0 0.003 0.003 17.817 18.217 multiply_cannon_multrec 18 8.0 9.288 9.705 16.509 16.904 dbcsr_make_random_matrix 9 4.0 7.617 7.626 10.918 10.926 dbcsr_finalize 27 5.7 0.001 0.001 7.533 7.551 dbcsr_merge_all 18 6.5 3.742 3.745 7.408 7.421 dbcsr_mm_accdrv_process 8199 9.0 1.128 1.240 6.999 7.025 dbcsr_redistribute 9 5.0 3.637 3.654 6.102 6.107 make_m2s 18 6.0 0.001 0.001 5.168 5.170 make_images 18 7.0 0.389 0.392 5.132 5.134 dbcsr_mm_accdrv_process_sort 8199 10.0 4.762 4.762 4.762 4.762 make_images_data 18 8.0 0.001 0.001 3.029 3.030 hybrid_alltoall_any 18 9.0 2.496 2.496 2.986 2.987 mp_alltoall_d11v 27 6.0 2.187 2.191 2.187 2.191 tree_to_linear_d 9 7.0 1.888 1.894 1.888 1.894 dbcsr_data_copy_aa2 18 7.5 1.638 1.641 1.638 1.641 dbcsr_data_release 507 7.7 1.427 1.430 1.427 1.430 jit_kernel_multiply 6 10.0 1.109 1.195 1.109 1.195 dbcsr_checksum 6 5.0 1.079 1.098 1.104 1.104 mp_sum_l 61 4.9 0.531 1.060 0.531 1.060 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.531 1.059 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.169, 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=20.122999999999998, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.288, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.617, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.762, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.742, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.637, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.044 210.894 210.894 qs_mol_dyn_low 1 2.0 0.004 0.004 209.334 209.371 qs_forces 6 3.8 0.001 0.001 131.553 131.553 qs_energies 6 4.8 0.001 0.001 124.117 124.117 scf_env_do_scf 6 5.8 0.000 0.001 117.079 117.079 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 109.682 109.682 velocity_verlet 5 3.0 0.003 0.003 100.674 100.724 rebuild_ks_matrix 119 8.1 0.001 0.001 90.567 90.568 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 90.567 90.568 qs_ks_update_qs_env 119 7.3 0.001 0.001 85.476 85.477 fft_wrap_pw1pw2 2059 12.4 0.045 0.045 71.214 71.262 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 68.293 68.300 qs_vxc_create 119 10.1 0.002 0.002 57.254 57.254 xc_vxc_pw_create 119 11.1 1.558 1.563 57.252 57.252 qmmm_el_coupling 6 3.8 0.000 0.000 40.222 40.238 qmmm_elec_with_gaussian 6 4.8 0.036 0.036 40.215 40.232 xc_pw_derive 714 13.1 0.010 0.010 40.016 40.034 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.394 38.587 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.765 10.870 38.369 38.447 qmmm_forces 6 3.8 0.001 0.001 34.672 34.672 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 33.786 34.176 qmmm_elec_gaussian_low_G 6 6.8 33.523 33.702 33.523 33.702 pw_gpu_r3dc1d_3d_ps 964 14.0 9.772 9.852 32.788 32.818 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.352 32.745 xc_rho_set_and_dset_create 119 12.1 2.500 2.505 28.634 28.649 qmmm_forces_gaussian_low_G 6 6.8 27.240 27.638 27.240 27.638 xc_pw_divergence 119 12.1 0.006 0.006 26.657 26.682 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.785 24.009 calculate_rho_elec 119 8.3 1.124 1.125 23.784 24.009 mp_alltoall_z22v 2059 16.4 18.365 18.467 18.365 18.467 density_rs2pw 119 9.3 0.008 0.008 17.501 17.754 sum_up_and_integrate 119 10.1 0.004 0.004 16.458 16.458 integrate_v_rspace 119 11.1 0.021 0.022 16.265 16.266 x_to_yz 1095 15.8 2.444 2.457 12.428 12.484 dbcsr_multiply_generic 2598 12.3 0.104 0.105 11.413 11.592 potential_pw2rs 119 12.1 0.035 0.035 10.541 10.542 yz_to_x 964 15.0 1.859 1.864 10.240 10.267 multiply_cannon 2598 13.3 0.234 0.237 9.711 9.980 qs_ks_ddapc 119 10.1 0.002 0.002 9.467 9.493 multiply_cannon_loop 2598 14.3 0.264 0.267 9.204 9.472 pw_gpu_sf 1095 15.8 8.648 8.650 8.648 8.650 pw_gpu_fg 964 15.0 7.724 7.829 7.724 7.829 init_scf_loop 6 6.8 0.000 0.000 7.394 7.394 qs_scf_new_mos 113 7.2 0.001 0.001 7.296 7.296 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.295 7.295 ot_scf_mini 113 9.2 0.002 0.002 6.996 6.999 multiply_cannon_multrec 5196 15.3 3.248 3.283 6.776 6.822 pw_gpu_ffc 1095 15.8 6.511 6.538 6.511 6.538 grid_integrate_task_list 119 12.1 5.702 5.702 5.702 5.702 xc_functional_eval 238 13.1 0.003 0.003 5.360 5.373 grid_collocate_task_list 119 9.3 5.126 5.152 5.126 5.152 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.123 5.124 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.113 5.117 qmmm_forces_with_gaussian_LG 6 7.8 5.112 5.117 5.112 5.117 pw_gpu_cff 964 15.0 4.981 5.003 4.981 5.003 pw_poisson_solve 125 9.9 0.003 0.004 4.941 4.941 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.871 4.885 qmmm_elec_with_gaussian_LG 6 7.8 4.871 4.885 4.871 4.885 ot_mini 113 10.2 0.001 0.001 4.825 4.827 init_scf_run 6 5.8 0.000 0.000 4.613 4.613 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.613 4.613 pw_derive 1089 13.4 4.258 4.274 4.258 4.274 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=210.894, 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=111.229, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.523, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.24, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.365, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.765, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.772, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container 639acd62742c ---> 24dfc9ecf804 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 74ea6cb74d97 ---> Removed intermediate container 74ea6cb74d97 ---> a5ccfc5e98be Step 47/47 : ENTRYPOINT [] ---> Running in 4cf851aa4a18 ---> Removed intermediate container 4cf851aa4a18 ---> ac84657af6ff [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built ac84657af6ff 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: 2026-09-30 01:10:23+00:00