StartDate: 2026-09-09 07:13:09+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: ba1d7ca22e7ccc538109272e9f450255bf85a54d CommitTime: 2026-09-08 22:21:00 +0200 CommitAuthor: Jan Wilhelm CommitSubject: Accelerate Z construction in nonperiodic RI-RS GW (#5989) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=ba1d7ca22e7ccc538109272e9f450255bf85a54d 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 427.8MB Step 1/47 : FROM 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 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b 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 ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> 54aabcd2d105 Step 35/47 : COPY ./data ./data ---> f51a1b0dd556 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> d572274301f5 Step 37/47 : COPY ./cmake ./cmake ---> aa5c96729640 Step 38/47 : COPY ./CMakeLists.txt . ---> 70492b831298 Step 39/47 : COPY ./CMakePresets.json . ---> 920df3aa5772 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 48bde7421bec Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a22542c36742 ==================== 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 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.a (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 - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - 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 (14.4s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a22542c36742 ---> 116c46a15a17 Step 42/47 : COPY ./benchmarks ./benchmarks ---> e50bb3c7f1b1 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 6fcc5ab399bf Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 39562e6a2e60 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0404abcad65d ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc 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 86 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 0.032 106.728 106.728 qs_mol_dyn_low 1 2.0 0.005 0.005 106.255 106.258 qs_forces 11 3.9 0.002 0.002 106.201 106.201 qs_energies 11 4.9 0.001 0.001 94.201 94.202 scf_env_do_scf 11 5.9 0.001 0.001 77.729 77.729 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 66.115 66.115 velocity_verlet 10 3.0 0.002 0.002 65.952 65.971 rebuild_ks_matrix 119 8.3 0.001 0.001 28.251 28.252 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 28.250 28.251 dbcsr_multiply_generic 2286 12.5 0.163 0.163 27.361 27.447 qs_ks_update_qs_env 119 7.6 0.002 0.002 26.205 26.205 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.598 22.617 calculate_rho_elec 119 8.7 0.944 0.952 22.597 22.616 qs_scf_new_mos 108 7.5 0.001 0.001 22.482 22.485 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.481 22.484 ot_scf_mini 108 9.5 0.003 0.003 20.443 20.444 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.336 17.350 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.915 14.934 sum_up_and_integrate 119 10.3 0.005 0.005 14.774 14.858 integrate_v_rspace 119 11.3 0.374 0.375 14.661 14.745 multiply_cannon 2286 13.5 0.369 0.371 13.556 13.580 multiply_cannon_loop 2286 14.5 0.293 0.296 12.305 12.309 make_m2s 4572 13.5 0.050 0.050 11.995 12.032 make_images 4572 14.5 1.272 1.306 11.799 11.836 ot_mini 108 10.5 0.001 0.001 11.708 11.708 init_scf_loop 11 6.9 0.001 0.001 11.528 11.529 density_rs2pw 119 9.7 0.009 0.009 11.282 11.394 grid_collocate_task_list 119 9.7 10.339 10.427 10.339 10.427 pw_gpu_r3dc1d_3d_ps 606 13.1 2.435 2.461 8.922 8.924 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.630 8.781 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.416 8.416 pw_gpu_c1dr3d_3d_ps 595 14.2 2.293 2.314 8.383 8.395 prepare_preconditioner 11 7.9 0.000 0.000 8.007 8.012 make_preconditioner 11 8.9 0.000 0.000 8.007 8.012 grid_integrate_task_list 119 12.3 7.584 7.668 7.584 7.668 init_scf_run 11 5.9 0.000 0.000 7.356 7.356 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.355 7.355 qs_ot_get_derivative 108 11.5 0.002 0.002 7.151 7.152 hybrid_alltoall_any 4725 16.4 5.087 5.170 7.107 7.144 make_images_data 4572 15.5 0.063 0.063 7.005 7.039 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.757 7.020 multiply_cannon_multrec 4572 15.5 2.076 2.088 6.692 6.729 potential_pw2rs 119 12.3 0.038 0.038 6.703 6.703 mp_alltoall_z22v 1201 15.6 4.507 4.586 4.507 4.586 build_core_ppl_forces 11 5.9 4.406 4.533 4.406 4.533 ot_diis_step 108 11.5 0.007 0.007 4.532 4.532 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.318 4.395 mp_waitall_1 64495 16.9 4.101 4.302 4.101 4.302 dbcsr_mm_accdrv_process 9594 16.2 0.817 0.967 4.216 4.260 wfi_extrapolate 11 7.9 0.002 0.002 4.218 4.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.938 3.938 apply_single 119 13.6 0.001 0.001 3.937 3.937 dbcsr_complete_redistribute 329 12.2 1.353 1.363 3.563 3.829 qs_ot_get_p 119 10.4 0.001 0.002 3.752 3.754 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.678 3.690 calculate_dm_sparse 119 9.5 0.001 0.001 3.617 3.621 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.210 3.210 multiply_cannon_sync_h2d 4572 15.5 2.999 3.043 2.999 3.043 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.977 2.977 transfer_rs2pw 487 10.6 0.009 0.009 2.715 2.897 jit_kernel_multiply 12 15.7 2.746 2.854 2.746 2.854 pw_poisson_solve 119 10.3 0.003 0.003 2.818 2.823 yz_to_x 606 14.1 0.485 0.488 2.779 2.821 qs_create_task_list 11 7.9 0.000 0.000 2.755 2.817 generate_qs_task_list 11 8.9 1.272 1.283 2.755 2.817 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.754 2.762 x_to_yz 595 15.2 0.507 0.511 2.720 2.750 calculate_first_density_matrix 1 7.0 0.000 0.000 2.660 2.660 cp_fm_cholesky_invert 11 10.9 2.572 2.572 2.572 2.572 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.475 2.476 transfer_rs2pw_140 130 11.5 1.561 1.569 2.270 2.457 qs_ot_p2m_diag 50 11.0 0.092 0.093 2.445 2.447 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.424 2.424 build_core_ppl 11 7.9 2.252 2.326 2.252 2.326 pw_gpu_fg 606 14.1 2.283 2.290 2.283 2.290 dbcsr_special_finalize 6858 15.5 0.044 0.045 2.208 2.215 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.135 2.142 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=106.728, 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=74.80499999999999, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.339, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.584, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.087, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.507, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.406, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.033 97.835 97.835 qs_mol_dyn_low 1 2.0 0.005 0.005 97.308 97.311 qs_forces 11 3.9 0.002 0.002 97.257 97.257 qs_energies 11 4.9 0.001 0.001 85.277 85.277 scf_env_do_scf 11 5.9 0.001 0.001 68.048 68.048 velocity_verlet 10 3.0 0.002 0.002 61.497 61.515 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 56.469 56.469 rebuild_ks_matrix 107 8.3 0.001 0.001 25.818 25.818 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 25.817 25.817 dbcsr_multiply_generic 1966 12.4 0.142 0.144 24.605 24.606 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.637 23.637 qs_scf_new_mos 96 7.5 0.001 0.001 19.738 19.738 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.737 19.738 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.022 18.039 calculate_rho_elec 107 8.7 0.851 0.859 18.021 18.038 ot_scf_mini 96 9.5 0.003 0.003 17.909 17.910 fft_wrap_pw1pw2 1081 11.6 0.022 0.023 15.654 15.709 sum_up_and_integrate 107 10.3 0.005 0.005 13.711 13.712 integrate_v_rspace 107 11.3 0.339 0.340 13.609 13.610 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.446 13.506 multiply_cannon 1966 13.4 0.328 0.330 12.517 12.520 init_scf_loop 11 6.9 0.000 0.000 11.494 11.494 multiply_cannon_loop 1966 14.4 0.253 0.257 11.489 11.492 make_m2s 3932 13.4 0.044 0.045 10.483 10.501 ot_mini 96 10.5 0.001 0.001 10.407 10.408 make_images 3932 14.4 1.089 1.100 10.309 10.327 density_rs2pw 107 9.7 0.008 0.008 10.154 10.271 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.336 9.337 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.575 8.731 pw_gpu_r3dc1d_3d_ps 546 13.1 2.204 2.232 8.072 8.078 prepare_preconditioner 11 7.9 0.000 0.000 8.050 8.062 make_preconditioner 11 8.9 0.000 0.000 8.050 8.062 pw_gpu_c1dr3d_3d_ps 535 14.2 2.059 2.086 7.554 7.603 grid_integrate_task_list 107 12.3 7.219 7.220 7.219 7.220 init_scf_run 11 5.9 0.000 0.000 7.198 7.199 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.198 7.198 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.857 7.114 grid_collocate_task_list 107 9.7 6.978 7.056 6.978 7.056 multiply_cannon_multrec 3932 15.4 1.833 1.870 6.403 6.477 qs_ot_get_derivative 96 11.5 0.002 0.002 6.476 6.476 hybrid_alltoall_any 4079 16.3 4.517 4.548 6.233 6.257 make_images_data 3932 15.4 0.055 0.056 6.084 6.085 potential_pw2rs 107 12.3 0.035 0.035 6.051 6.053 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.629 4.775 build_core_ppl_forces 11 5.9 4.384 4.494 4.384 4.494 dbcsr_mm_accdrv_process 8450 16.1 0.970 1.263 4.206 4.319 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.253 4.288 mp_alltoall_z22v 1081 15.6 3.989 4.073 3.989 4.073 wfi_extrapolate 11 7.9 0.002 0.002 3.947 3.947 ot_diis_step 96 11.5 0.006 0.006 3.909 3.909 dbcsr_complete_redistribute 317 12.2 1.303 1.362 3.640 3.897 qs_create_task_list 11 7.9 0.000 0.000 3.739 3.855 generate_qs_task_list 11 8.9 1.589 1.600 3.739 3.855 mp_waitall_1 55487 16.8 3.561 3.742 3.561 3.742 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.453 3.453 apply_single 107 13.6 0.001 0.001 3.452 3.452 calculate_dm_sparse 107 9.5 0.001 0.001 3.380 3.381 qs_ot_get_p 107 10.4 0.001 0.001 3.277 3.278 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.240 3.241 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.081 3.083 jit_kernel_multiply 11 15.6 2.648 3.046 2.648 3.046 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.874 2.896 calculate_first_density_matrix 1 7.0 0.000 0.000 2.795 2.796 multiply_cannon_sync_h2d 3932 15.4 2.711 2.766 2.711 2.766 cp_fm_cholesky_invert 11 10.9 2.582 2.582 2.582 2.582 transfer_rs2pw 439 10.6 0.008 0.008 2.440 2.564 pw_poisson_solve 107 10.3 0.003 0.003 2.544 2.548 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.523 2.525 yz_to_x 546 14.1 0.435 0.437 2.465 2.505 x_to_yz 535 15.2 0.454 0.459 2.414 2.450 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.258 2.276 build_core_ppl 11 7.9 2.194 2.224 2.194 2.224 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.168 2.169 transfer_rs2pw_140 118 11.5 1.428 1.443 2.031 2.161 qs_ot_p2m_diag 44 11.0 0.082 0.083 2.152 2.154 pw_gpu_fg 546 14.1 2.106 2.113 2.106 2.113 build_overlap_matrix_low 22 6.9 1.996 2.011 2.099 2.112 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.792 2.049 build_kinetic_matrix_low 22 6.9 1.916 1.935 2.023 2.041 dbcsr_special_finalize 5898 15.4 0.039 0.039 1.996 2.005 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.835, 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=70.74799999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.219, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.978, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.517, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.384, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.989, 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 0.048 252.310 252.310 qs_mol_dyn_low 1 2.0 0.005 0.005 251.533 251.536 qs_forces 11 3.9 0.002 0.003 251.475 251.475 qs_energies 11 4.9 0.001 0.001 217.561 217.562 velocity_verlet 10 3.0 0.002 0.002 198.224 198.245 scf_env_do_scf 11 5.9 0.001 0.002 195.431 195.433 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 170.097 170.097 rebuild_ks_matrix 117 8.5 0.001 0.001 129.004 129.009 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 129.003 129.008 qs_ks_update_qs_env 120 7.8 0.001 0.001 114.744 114.747 fft_wrap_pw1pw2 2000 12.9 0.050 0.051 71.818 71.834 qs_vxc_create 117 10.5 0.002 0.002 69.105 69.117 xc_vxc_pw_create 117 11.5 1.553 1.554 69.102 69.114 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.045 68.080 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.487 62.496 calculate_rho_elec 117 8.9 1.333 1.336 62.486 62.496 sum_up_and_integrate 117 10.5 0.005 0.005 45.137 45.207 integrate_v_rspace 117 11.5 0.229 0.230 44.929 44.998 grid_collocate_task_list 117 9.9 42.054 42.162 42.054 42.162 xc_rho_set_and_dset_create 117 12.5 0.946 0.946 40.577 40.604 xc_pw_derive 702 13.5 0.011 0.011 39.957 39.965 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.781 10.815 38.373 38.425 grid_integrate_task_list 117 12.5 33.390 33.458 33.390 33.458 pw_gpu_r3dc1d_3d_ps 947 14.5 9.762 9.769 33.383 33.420 xc_pw_divergence 117 12.5 0.006 0.006 26.549 26.561 init_scf_loop 14 6.8 0.001 0.001 25.266 25.266 mp_alltoall_z22v 2000 16.9 19.531 19.605 19.531 19.605 dbcsr_multiply_generic 2035 12.5 0.153 0.153 19.164 19.247 density_rs2pw 117 9.9 0.009 0.010 19.066 19.178 xc_functional_eval 117 13.5 0.002 0.002 18.873 18.910 pbe_lda_eval 117 14.5 18.871 18.908 18.871 18.908 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.607 18.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.074 15.075 qs_scf_new_mos 106 7.8 0.001 0.001 14.303 14.311 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.302 14.310 x_to_yz 1053 16.2 2.610 2.612 12.935 12.968 ot_scf_mini 106 9.8 0.003 0.003 12.825 12.829 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.338 12.338 potential_pw2rs 117 12.5 0.060 0.061 11.308 11.309 yz_to_x 947 15.5 1.864 1.865 11.070 11.110 build_core_ppl_forces 11 5.9 9.437 9.682 9.437 9.682 multiply_cannon 2035 13.5 0.334 0.335 9.554 9.570 prepare_preconditioner 14 7.8 0.000 0.000 9.283 9.286 make_preconditioner 14 8.8 0.000 0.000 9.283 9.286 init_scf_run 11 5.9 0.000 0.000 9.262 9.262 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.261 9.262 pw_gpu_sf 1053 16.2 8.441 8.444 8.441 8.444 multiply_cannon_loop 2035 14.5 0.258 0.262 8.420 8.437 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 7.983 8.031 make_m2s 4070 13.5 0.048 0.048 8.011 8.018 pw_gpu_fg 947 15.5 7.877 7.964 7.877 7.964 make_images 4070 14.5 1.094 1.101 7.816 7.823 ot_mini 106 10.8 0.001 0.001 7.743 7.748 wfi_extrapolate 11 7.9 0.002 0.002 7.136 7.136 pw_gpu_ffc 1053 16.2 6.197 6.210 6.197 6.210 build_overlap_matrix_low 22 6.9 5.911 5.935 6.001 6.026 build_kinetic_matrix_low 22 6.9 5.645 5.663 5.737 5.755 pw_poisson_solve 117 10.5 0.003 0.003 4.871 4.871 qs_ot_get_derivative 106 11.8 0.002 0.002 4.800 4.803 make_full_single_inverse 14 9.8 0.002 0.002 4.758 4.758 transfer_rs2pw 479 10.8 0.010 0.010 4.469 4.633 pw_gpu_cff 947 15.5 4.608 4.625 4.608 4.625 multiply_cannon_multrec 4070 15.5 1.810 1.832 4.495 4.511 make_images_data 4070 15.5 0.058 0.059 4.155 4.173 hybrid_alltoall_any 4213 16.4 2.881 2.882 4.137 4.153 pw_derive 1053 13.8 4.103 4.113 4.103 4.113 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.983 4.004 transfer_rs2pw_200 128 11.7 2.640 2.651 3.723 3.892 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.735 3.891 build_core_ppl 11 7.9 3.607 3.657 3.607 3.657 mp_waitall_1 57459 16.9 3.583 3.597 3.583 3.597 transfer_pw2rs 479 13.4 0.007 0.007 3.184 3.184 arnoldi_generalized_ev 14 10.8 0.001 0.001 3.043 3.044 dbcsr_sym_matrix_vector_mult 1269 12.5 0.040 0.041 2.994 2.997 ot_diis_step 106 11.8 0.006 0.006 2.921 2.921 pw_copy 1755 13.0 2.817 2.818 2.817 2.818 gev_build_subspace 23 11.5 0.012 0.012 2.805 2.806 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.734 2.778 qs_create_task_list 11 7.9 0.000 0.000 2.615 2.644 generate_qs_task_list 11 8.9 1.484 1.489 2.614 2.644 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.528 2.549 2.534 2.556 transfer_pw2rs_200 128 14.1 1.629 1.634 2.545 2.546 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.503 2.511 apply_single 120 13.8 0.001 0.001 2.503 2.511 dbcsr_complete_redistribute 323 11.8 0.955 0.982 2.274 2.469 dbcsr_mm_accdrv_process 9388 16.2 0.654 0.654 2.402 2.412 calculate_dm_sparse 117 9.7 0.001 0.001 2.233 2.235 pw_poisson_set 118 11.5 0.005 0.006 2.180 2.180 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.117 2.119 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.049 2.052 pw_integral_ab_c1d_c1d_gs 117 11.5 1.899 1.902 1.916 1.918 qs_ot_get_p 120 10.5 0.001 0.001 1.899 1.902 multiply_cannon_sync_h2d 4070 15.5 1.730 1.787 1.730 1.787 pw_axpy 1170 12.0 1.636 1.646 1.636 1.646 dbcsr_special_finalize 6105 15.5 0.037 0.037 1.611 1.612 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.523 1.571 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.385 1.543 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.538 1.541 cp_fm_cholesky_invert 14 10.8 1.496 1.496 1.496 1.496 dbcsr_merge_single_wm 4070 16.5 0.144 0.145 1.492 1.494 mp_sendrecv_dv 479 12.8 1.319 1.472 1.319 1.472 calculate_rho_core 11 7.9 0.175 0.176 1.317 1.367 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.319 1.352 dbcsr_dot 1125 12.2 1.229 1.230 1.306 1.316 calculate_first_density_matrix 1 7.0 0.000 0.000 1.271 1.272 jit_kernel_multiply 12 15.0 1.205 1.208 1.205 1.208 dbcsr_sort_data 4070 17.5 1.055 1.056 1.055 1.056 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.006 1.052 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.013 1.013 dbcsr_finalize 4628 13.9 0.064 0.064 0.965 1.004 qs_ot_p2m_diag 19 11.0 0.040 0.040 0.959 0.959 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.790 0.943 dbcsr_merge_all 4098 15.1 0.191 0.194 0.850 0.890 build_core_ppnl_forces 11 5.9 0.864 0.876 0.864 0.876 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.854 0.855 dbcsr_copy 7812 13.3 0.208 0.209 0.833 0.834 mp_alltoall_d11v 1899 13.8 0.815 0.830 0.815 0.830 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.826 0.826 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.813 0.815 calculate_ptrace_kp 234 9.5 0.001 0.001 0.812 0.814 grid_create_task_list 11 9.9 0.791 0.804 0.791 0.804 cp_fm_cholesky_decompose 28 10.5 0.756 0.801 0.756 0.801 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.790 0.790 cp_fm_diag_elpa_base 19 14.0 0.779 0.781 0.789 0.789 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.718 0.719 mp_sum_d 3821 11.6 0.485 0.693 0.485 0.693 qs_init_subsys 1 2.0 0.001 0.001 0.684 0.684 make_images_pack 4070 15.5 0.666 0.667 0.681 0.682 qs_env_setup 1 3.0 0.000 0.000 0.675 0.676 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.675 0.676 pw_env_rebuild 1 5.0 0.000 0.000 0.674 0.676 cp_fm_uplo_to_full 47 13.4 0.510 0.671 0.510 0.671 pw_grid_setup 4 6.0 0.000 0.000 0.647 0.649 pw_grid_setup_internal 4 7.0 0.008 0.008 0.636 0.637 make_basis_sm 14 9.3 0.001 0.001 0.583 0.584 transfer_rs2pw_70 117 11.9 0.396 0.397 0.579 0.583 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.573 0.575 dbcsr_copy_into_existing 22 7.9 0.566 0.567 0.566 0.567 acc_transpose_blocks 4070 15.5 0.024 0.024 0.561 0.567 pw_zero 585 13.0 0.553 0.554 0.553 0.554 dbcsr_mm_accdrv_process_sort 9388 17.2 0.543 0.550 0.543 0.550 pw_grid_sort 4 8.0 0.378 0.378 0.514 0.514 calculate_ecore_overlap 22 5.9 0.002 0.002 0.251 0.499 transfer_pw2rs_70 117 14.5 0.319 0.320 0.493 0.493 dbcsr_sort_indices 10929 16.5 0.461 0.462 0.461 0.462 compute_matrix_w 11 5.9 0.000 0.000 0.440 0.442 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.440 0.442 parallel_gemm_fm_cosma 96 8.9 0.427 0.428 0.427 0.428 dbcsr_data_copy_aa2 2343 15.5 0.412 0.423 0.412 0.423 ot_scf_init 14 7.8 0.002 0.002 0.414 0.417 mp_sum_l 6134 13.5 0.349 0.409 0.349 0.409 reorthogonalize_vectors 10 9.0 0.000 0.000 0.408 0.408 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.237 0.239 0.359 0.361 mp_alltoall_i22 633 13.6 0.206 0.356 0.206 0.356 dbcsr_desymmetrize_deep 143 11.8 0.091 0.091 0.347 0.350 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.343 0.344 dbcsr_add_d 1795 13.1 0.003 0.003 0.339 0.340 dbcsr_add_anytype 1795 14.1 0.180 0.182 0.336 0.336 setup_rec_index_2d 4070 14.5 0.327 0.331 0.327 0.331 distribute_tasks 11 9.9 0.324 0.328 0.324 0.328 pw_scale 468 12.0 0.303 0.308 0.303 0.308 integrate_v_core_rspace 11 7.9 0.072 0.072 0.290 0.292 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.283 0.286 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.278 0.281 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.276 dbcsr_make_untransposed_blocks 2481 13.4 0.255 0.260 0.267 0.273 build_core_ppnl 11 7.9 0.267 0.272 0.267 0.272 pw_multiply_with 117 11.5 0.260 0.261 0.260 0.261 acc_transpose_blocks_kernels 4070 16.5 0.055 0.056 0.258 0.260 dbcsr_mm_sched_finalize 2035 18.5 0.250 0.254 0.255 0.259 acc_transpose_blocks_sync 12210 16.5 0.253 0.256 0.253 0.256 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=252.31, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=127.683, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.054, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.39, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.531, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.871, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.781, 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 0.204 0.206 1056.610 1056.610 qs_mol_dyn_low 1 2.0 0.004 0.004 1054.092 1054.094 qs_forces 11 3.9 0.002 0.002 1054.040 1054.040 qs_energies 11 4.9 0.002 0.002 948.127 948.129 scf_env_do_scf 11 5.9 0.001 0.002 907.586 907.586 velocity_verlet 10 3.0 0.002 0.002 840.031 840.049 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 814.580 814.580 rebuild_ks_matrix 117 8.5 0.001 0.001 762.123 762.125 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 762.122 762.124 qs_ks_update_qs_env 119 7.8 0.002 0.002 671.988 671.991 qs_vxc_create 117 10.5 0.003 0.003 514.726 514.738 xc_vxc_pw_create 117 11.5 4.950 4.956 514.723 514.736 fft_wrap_pw1pw2 3053 12.6 0.078 0.079 450.820 451.306 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 432.585 433.080 xc_rho_set_and_dset_create 117 12.5 6.265 6.281 380.779 381.386 xc_functional_eval 234 13.5 0.004 0.004 273.455 274.041 libxc_spin_unpolarized_eval 234 14.5 273.445 274.031 273.451 274.038 qs_rho_update_rho_low 117 7.9 0.001 0.002 234.056 234.060 calculate_rho_elec 234 8.9 7.379 7.380 234.054 234.058 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.581 127.583 225.881 225.932 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.319 129.346 224.841 225.276 xc_pw_derive 702 13.5 0.013 0.013 194.125 194.586 sum_up_and_integrate 117 10.5 0.008 0.008 191.239 191.614 integrate_v_rspace 234 11.5 0.454 0.454 190.353 190.728 density_rs2pw 234 9.9 0.023 0.023 172.177 172.486 xc_pw_divergence 117 12.5 0.007 0.007 127.610 128.107 potential_pw2rs 234 12.5 0.292 0.296 101.300 101.378 init_scf_loop 13 6.8 0.001 0.001 92.938 92.938 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.939 90.940 grid_integrate_task_list 234 12.5 88.598 89.052 88.598 89.052 mp_alltoall_z22v 3053 16.6 75.227 75.876 75.227 75.876 grid_collocate_task_list 234 9.9 54.372 54.684 54.372 54.684 yz_to_x 1532 15.1 7.786 7.807 46.586 47.175 x_to_yz 1521 16.1 9.796 9.821 46.222 46.236 transfer_rs2pw 947 10.9 0.022 0.022 37.632 37.941 transfer_rs2pw_400 245 11.8 26.999 27.075 33.004 33.305 pw_gpu_fg 1532 15.1 31.473 31.588 31.473 31.588 pw_gpu_sf 1521 16.1 31.393 31.412 31.393 31.412 transfer_pw2rs 947 13.5 0.018 0.018 30.841 30.842 transfer_pw2rs_400 245 14.3 21.943 21.943 27.434 27.435 init_scf_run 11 5.9 0.000 0.000 25.704 25.704 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.703 25.703 wfi_extrapolate 11 7.9 0.002 0.002 21.829 21.829 pw_gpu_ffc 1521 16.1 20.656 20.678 20.656 20.678 dbcsr_multiply_generic 2100 12.6 0.158 0.160 19.693 20.061 pw_poisson_solve 117 10.5 0.004 0.004 18.480 18.492 pw_gpu_cff 1532 15.1 17.302 17.313 17.302 17.313 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.834 14.961 qs_scf_new_mos 106 7.8 0.001 0.001 14.463 14.464 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.462 14.464 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.329 14.435 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.316 14.316 ot_scf_mini 106 9.8 0.003 0.003 12.983 12.984 pw_derive 1053 13.8 12.723 12.785 12.723 12.785 multiply_cannon 2100 13.6 0.336 0.336 9.675 9.690 pw_copy 2223 13.1 9.620 9.650 9.620 9.650 mp_waitall_1 59747 17.0 9.176 9.213 9.176 9.213 pw_integral_ab_c1d_c1d_gs 117 11.5 8.618 8.655 8.965 8.970 prepare_preconditioner 13 7.8 0.000 0.000 8.897 8.897 make_preconditioner 13 8.8 0.000 0.000 8.897 8.897 multiply_cannon_loop 2100 14.6 0.268 0.270 8.560 8.572 make_m2s 4200 13.6 0.048 0.048 7.940 7.944 ot_mini 106 10.8 0.001 0.001 7.844 7.845 make_images 4200 14.6 1.070 1.076 7.747 7.751 mp_sendrecv_dv 947 12.9 7.308 7.670 7.308 7.670 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.376 7.446 build_core_ppl_forces 11 5.9 6.913 7.076 6.913 7.076 pw_poisson_set 118 11.5 0.008 0.008 7.052 7.065 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.562 6.562 pw_axpy 1638 11.7 6.098 6.106 6.098 6.106 calculate_rho_core 11 7.9 0.477 0.478 5.207 5.208 build_overlap_matrix_low 22 6.9 5.048 5.080 5.129 5.161 build_kinetic_matrix_low 22 6.9 4.861 4.891 4.947 4.978 qs_ot_get_derivative 106 11.8 0.002 0.002 4.903 4.905 multiply_cannon_multrec 4200 15.6 1.818 1.825 4.570 4.610 make_full_single_inverse 13 9.8 0.002 0.002 4.390 4.390 make_images_data 4200 15.6 0.060 0.060 4.120 4.133 hybrid_alltoall_any 4338 16.5 2.855 2.864 4.117 4.122 transfer_rs2pw_140 234 11.9 2.850 2.873 3.903 3.918 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.698 3.841 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.900 2.982 ot_diis_step 106 11.8 0.006 0.006 2.920 2.920 build_core_ppl 11 7.9 2.787 2.818 2.787 2.818 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.812 2.812 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.766 2.768 transfer_pw2rs_140 234 14.5 1.733 1.740 2.751 2.751 gev_build_subspace 22 11.5 0.011 0.011 2.606 2.606 dbcsr_complete_redistribute 312 11.8 1.032 1.058 2.379 2.527 dbcsr_mm_accdrv_process 9484 16.3 0.494 0.645 2.472 2.507 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.462 2.462 apply_single 119 13.8 0.001 0.001 2.461 2.462 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.370 2.378 2.376 2.384 calculate_dm_sparse 117 9.7 0.001 0.001 2.269 2.271 pw_zero 702 12.6 2.246 2.256 2.246 2.256 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.251 2.252 qs_init_subsys 1 2.0 0.001 0.001 2.220 2.220 qs_env_setup 1 3.0 0.000 0.000 2.211 2.212 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.210 2.212 pw_env_rebuild 1 5.0 0.000 0.000 2.210 2.212 pw_grid_setup 4 6.0 0.000 0.000 2.141 2.143 pw_grid_setup_internal 4 7.0 0.022 0.022 2.106 2.108 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.072 2.073 qs_create_task_list 11 7.9 0.000 0.000 1.920 1.994 generate_qs_task_list 11 8.9 0.997 0.999 1.920 1.994 qs_ot_get_p 119 10.6 0.001 0.001 1.934 1.937 multiply_cannon_sync_h2d 4200 15.6 1.757 1.782 1.757 1.782 pw_grid_sort 4 8.0 1.251 1.280 1.708 1.744 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.708 1.722 jit_kernel_multiply 13 15.1 1.422 1.606 1.422 1.606 dbcsr_special_finalize 6300 15.6 0.039 0.039 1.595 1.599 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.569 1.570 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.391 1.534 dbcsr_merge_single_wm 4200 16.6 0.140 0.142 1.472 1.474 integrate_v_core_rspace 11 7.9 0.160 0.161 1.403 1.405 cp_fm_cholesky_invert 13 10.8 1.368 1.368 1.368 1.368 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.332 1.367 calculate_first_density_matrix 1 7.0 0.000 0.000 1.335 1.335 dbcsr_dot 1134 12.2 1.226 1.230 1.306 1.312 mp_sum_d 3883 11.6 1.182 1.266 1.182 1.266 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.202 1.210 mp_sum_l 6329 13.5 0.829 1.194 0.829 1.194 pw_scale 585 11.9 1.116 1.119 1.116 1.119 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1056.61, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=362.43999999999994, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=273.445, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.319, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.581, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.598, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.227, 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 0.031 0.033 1039.513 1039.513 qs_energies 1 2.0 0.001 0.001 1038.023 1038.045 scf_env_do_scf 1 3.0 0.000 0.000 1003.384 1003.384 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 1003.384 1003.384 qs_scf_new_mos_kp 10 5.0 0.000 0.000 1000.596 1000.662 do_general_diag_kp 10 6.0 0.377 0.378 1000.596 1000.662 kpoint_operator_start 90000 7.0 0.405 0.413 697.350 697.412 kpoint_operator_launch 180000 8.0 0.638 0.663 696.873 696.943 kpoint_operator_densify 180000 9.0 1.663 1.680 659.394 660.789 rskp_transform 189000 9.7 434.736 513.212 434.736 513.212 dbcsr_desymmetrize_deep 756000 10.2 13.987 14.164 150.000 228.336 mp_alltoall_i22 1314000 11.2 106.154 196.084 106.154 196.084 kpoint_density_transform 10 7.0 0.775 0.776 143.956 143.997 dbcsr_complete_redistribute 558000 10.2 28.338 29.631 123.058 134.406 copy_dbcsr_to_fm 378000 9.7 4.359 4.392 131.716 133.043 cp_cfm_geeig 45000 7.0 0.464 0.466 104.213 104.731 cp_cfm_heevd 45000 8.0 0.082 0.084 78.785 79.066 cp_cfm_heevd_base 45000 9.0 78.703 78.986 78.703 78.986 transform_dmat 90000 8.0 64.279 76.108 64.279 76.108 copy_fm_to_dbcsr 180000 8.0 1.112 1.122 52.172 64.273 cp_fm_start_copy_general 558000 8.5 21.121 23.630 59.928 61.410 kpoint_density_matrices 10 7.0 0.506 0.510 37.301 37.337 parallel_gemm_fm_cosma 180000 8.0 36.611 36.646 36.611 36.646 wfs_update 1 3.0 0.197 0.198 33.527 33.549 mp_alltoall_d11v 3942000 11.8 31.279 32.528 31.279 32.528 dbcsr_finalize 1321252 11.2 5.801 5.824 32.012 32.189 mp_bcast_iv 2232001 9.5 14.474 26.631 14.474 26.631 hybrid_alltoall_any 756000 11.2 2.858 2.864 20.682 21.669 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=1039.513, 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=319.03, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rskp_transform", label="rskp_transform", y=434.736, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="mp_alltoall_i22", label="mp_alltoall_i22", y=106.154, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_heevd_base", label="cp_cfm_heevd_base", y=78.703, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="transform_dmat", label="transform_dmat", y=64.279, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="parallel_gemm_fm_cosma", label="parallel_gemm_fm_cosma", y=36.611, 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 0.023 108.083 108.083 qs_energies 1 2.0 0.000 0.000 107.732 107.734 mp2_main 1 3.0 0.000 0.000 100.631 100.633 mp2_gpw_main 1 4.0 0.000 0.000 98.823 98.825 rpa_ri_compute_en 1 5.0 0.000 0.000 91.220 91.222 rpa_num_int 1 6.0 0.001 0.001 91.210 91.212 dbt_total 2336 9.6 0.022 0.022 72.635 72.635 compute_mat_P_omega 1 7.0 0.002 0.002 72.233 72.234 compute_mat_P_omega_contract 10 8.0 5.541 5.598 71.882 71.894 dbt_contract 787 11.0 0.049 0.049 47.751 47.754 dbt_tas_total 1149 12.2 0.146 0.148 37.030 37.030 dbt_tas_multiply 807 12.1 0.003 0.003 36.307 36.309 dbt_tas_dbm 807 14.1 0.006 0.006 28.405 28.405 dbm_multiply 807 16.1 26.962 27.187 26.962 27.187 dbt_copy 1107 10.7 0.067 0.069 25.210 25.370 compute_mat_P_omega_calc_M_occ 250 9.0 5.542 5.586 25.152 25.152 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.362 18.640 dbt_reshape 594 11.8 7.036 7.229 16.843 16.936 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.900 15.901 compute_QP_energies 1 7.0 0.000 0.000 12.596 12.596 compute_self_energy_cubic_gw 1 8.0 0.125 0.127 12.596 12.596 dbt_tas_reserve_blocks_index 3266 14.3 0.702 0.710 10.669 10.887 dbm_reserve_blocks 3634 15.3 10.263 10.472 10.263 10.472 dbt_crop 1042 12.0 7.097 7.215 9.412 9.551 dbt_reserve_blocks_index 2347 13.0 0.336 0.339 8.852 9.077 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.038 9.038 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.013 8.639 8.844 mp_waitall_2 2656 15.9 7.920 7.944 7.920 7.944 dbt_tas_mm_2 251 15.0 0.003 0.003 7.694 7.694 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.593 7.593 dbt_communicate_buffer 594 12.8 0.014 0.014 7.203 7.230 scf_env_do_scf 1 3.0 0.000 0.000 6.526 6.526 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.526 6.526 contract_cubic_gw 21 9.0 0.000 0.000 5.867 5.867 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.828 5.858 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.685 5.699 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.828 4.878 dbt_tas_copy 511 11.5 2.651 2.698 4.622 4.672 multiply_cannon 30 9.1 0.008 0.012 4.623 4.670 multiply_cannon_loop 30 10.1 0.005 0.005 4.563 4.610 multiply_cannon_multrec 60 11.1 0.267 0.267 3.953 3.965 qs_scf_new_mos 17 5.0 0.000 0.000 3.409 3.449 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.388 3.395 jit_kernel_multiply 17 11.6 3.358 3.365 3.358 3.365 trace_sigma_gw 21 9.0 0.402 0.403 2.889 2.889 get_2c_integrals 1 6.0 0.000 0.000 2.888 2.888 mp_sync 8688 11.6 2.643 2.836 2.643 2.836 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.567 2.568 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.566 2.567 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.235 0.237 2.418 2.558 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.534 2.535 rebuild_ks_matrix 17 6.0 0.000 0.000 2.527 2.528 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.441 2.448 build_3c_integrals 5 6.0 1.598 1.652 2.278 2.419 dbm_copy 1614 15.1 2.405 2.411 2.405 2.411 dbt_split_copyback 70 10.6 0.923 0.928 2.336 2.340 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.191 2.191 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=108.083, 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=48.805, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.962, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.263, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.92, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.097, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.036, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.028 208.740 208.740 qs_forces 1 2.0 0.000 0.000 208.257 208.257 rebuild_ks_matrix 7 6.6 0.000 0.000 203.890 203.890 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 203.890 203.890 hfx_ks_matrix 7 8.6 0.000 0.000 199.741 199.747 dbt_total 849 11.0 0.010 0.010 148.585 148.585 hfx_ri_update_ks 7 9.6 0.000 0.000 112.279 112.279 hfx_ri_update_ks_Pmat 7 10.6 23.451 23.652 112.273 112.273 qs_energies 1 3.0 0.000 0.000 107.419 107.420 scf_env_do_scf 1 4.0 0.000 0.000 105.286 105.286 qs_ks_update_qs_env 8 6.0 0.000 0.000 103.102 103.102 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 100.796 100.796 hfx_ri_update_forces 1 7.0 1.147 1.168 87.460 87.466 dbt_contract 207 12.4 0.051 0.051 85.036 85.036 dbt_tas_total 369 13.4 0.081 0.082 70.016 70.016 dbt_tas_multiply 216 13.5 0.001 0.001 66.969 66.970 dbt_copy 423 11.8 0.044 0.045 58.493 58.531 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 56.640 56.640 dbt_tas_dbm 216 15.5 0.002 0.002 52.520 52.521 hfx_ri_forces_Pmat_3c 1 8.0 3.325 3.330 51.380 51.385 dbm_multiply 216 17.5 49.182 49.406 49.182 49.406 init_scf_loop 2 5.0 0.000 0.000 48.644 48.644 dbt_reshape 175 13.2 19.704 19.726 44.484 44.546 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.258 31.259 precalc_derivatives 1 8.0 1.953 1.956 29.866 29.866 mp_waitall_2 1022 16.5 23.002 23.035 23.002 23.035 dbt_tas_mm_2 91 16.5 0.001 0.001 21.495 21.495 dbt_tas_reserve_blocks_index 1323 15.4 1.793 1.796 18.810 18.966 dbt_communicate_buffer 175 14.2 0.005 0.005 18.896 18.919 dbt_crop 372 13.7 13.966 13.979 18.026 18.071 dbm_reserve_blocks 1491 16.3 17.664 17.816 17.664 17.816 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.540 17.540 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.795 17.004 build_3c_derivatives 3 9.0 2.653 2.729 16.388 16.393 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.922 15.922 dbt_reserve_blocks_index 889 14.5 0.658 0.660 15.150 15.193 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.856 14.905 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.897 14.897 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.487 11.745 dbt_tas_copy 248 12.5 4.359 4.378 8.427 8.520 mp_sync 2901 12.8 7.186 7.857 7.186 7.857 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.838 5.838 dbt_tas_replicate 168 15.1 2.388 2.403 5.315 5.338 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.004 5.068 5.075 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.852 1.861 4.805 4.814 dbt_tas_reserve_blocks_templat 266 13.6 0.110 0.111 4.129 4.241 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=208.74, 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=75.737, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=49.182, 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=23.451, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.704, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.664, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 108.637 108.637 qs_energies 1 2.0 0.000 0.000 108.424 108.425 mp2_main 1 3.0 0.000 0.000 100.846 100.847 mp2_gpw_main 1 4.0 0.001 0.001 100.398 100.399 mp2_ri_gpw_compute_in 1 5.0 0.598 0.601 54.302 54.321 mp2_ri_gpw_compute_en 1 5.0 0.098 0.099 46.030 46.048 mp2_ri_gpw_compute_in_loop 1 6.0 0.016 0.016 45.810 45.832 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.994 13.029 43.229 43.245 dbcsr_multiply_generic 2666 8.0 0.179 0.179 24.896 24.909 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 23.920 23.933 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.797 0.800 17.209 17.300 local_gemm 1040 8.0 16.412 16.506 16.412 16.506 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.262 16.265 make_m2s 5332 9.0 0.065 0.065 14.274 14.288 make_images 5332 10.0 2.360 2.376 14.069 14.084 hybrid_alltoall_any 6683 11.6 9.676 9.690 9.967 9.980 make_images_data 5332 11.0 0.079 0.080 9.896 9.909 multiply_cannon 2666 9.0 0.444 0.454 9.884 9.884 multiply_cannon_loop 2666 10.0 0.231 0.233 8.553 8.609 integrate_v_rspace 1338 8.0 1.110 1.110 7.919 7.954 get_2c_integrals 1 6.0 0.004 0.004 7.889 7.894 fft_wrap_pw1pw2 26668 10.4 0.154 0.154 7.578 7.625 collocate_function 1328 8.0 5.385 5.390 7.242 7.295 compute_2c_integrals 1 7.0 0.007 0.008 7.254 7.255 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.055 7.067 mp2_eri_2c_integrate_gpw 1 9.0 2.212 2.219 7.042 7.043 scf_env_do_scf 1 3.0 0.000 0.000 6.642 6.643 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.642 6.643 mp2_ri_gpw_compute_en_comm 221 7.0 1.122 1.139 6.280 6.489 mp2_ri_gpw_compute_en_ener 1040 7.0 5.572 5.668 5.572 5.668 grid_integrate_task_list 1338 9.0 5.412 5.446 5.412 5.446 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.489 3.504 5.370 5.396 qs_scf_new_mos 10 5.0 0.000 0.000 4.921 4.924 multiply_cannon_multrec 2676 11.0 1.952 2.094 4.223 4.367 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.024 4.319 4.335 mp_sendrecv_dm3 442 8.0 4.050 4.241 4.050 4.241 pw_gpu_r3dc1d_3d 13282 12.2 3.603 3.764 3.603 3.764 eigensolver 11 5.8 0.002 0.002 3.542 3.544 potential_pw2rs 2666 10.0 0.108 0.108 2.754 2.923 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.808 2.809 cp_fm_diag_elpa_base 11 7.8 2.713 2.734 2.807 2.807 pw_gpu_c1dr3d_3d 13280 12.7 2.661 2.774 2.661 2.774 collocate_single_gaussian 1328 10.0 0.104 0.105 2.290 2.462 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.198 2.374 replicate_iaK_2intgroup 1 6.0 2.220 2.229 2.362 2.373 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.335 2.345 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.266 2.329 fill_local_i_aL 884 7.5 2.282 2.284 2.282 2.284 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=108.637, 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=58.571, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.412, 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=12.994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.676, 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=5.572, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.412, 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 0.084 0.084 191.894 191.894 qs_energies 1 2.0 0.000 0.000 190.727 190.728 scf_env_do_scf 1 3.0 0.000 0.000 176.617 176.617 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 176.617 176.617 qs_ks_update_qs_env 15 5.0 0.000 0.000 86.041 86.084 rebuild_ks_matrix 15 6.0 0.000 0.000 85.827 85.870 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 85.827 85.870 qs_scf_new_mos 15 5.0 0.000 0.000 58.055 58.147 fft_wrap_pw1pw2 1056 10.6 0.029 0.030 54.976 54.991 eigensolver 15 6.0 0.002 0.002 47.897 47.930 qs_vxc_create 15 8.0 0.109 0.127 42.407 42.422 sum_up_and_integrate 15 8.0 0.001 0.001 41.810 41.874 integrate_v_rspace 15 9.0 0.048 0.049 41.785 41.848 grid_integrate_task_list 15 10.0 33.961 34.004 33.961 34.004 calculate_dispersion_nonloc 15 9.0 1.336 1.347 33.456 33.457 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.857 29.858 calculate_rho_elec 16 6.0 0.195 0.195 29.857 29.858 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.139 29.145 cp_fm_diag_elpa_base 15 8.0 27.392 27.919 29.133 29.133 pw_gpu_c1dr3d_3d_ps 555 12.6 5.699 5.753 28.185 28.198 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 27.977 27.983 pw_gpu_r3dc1d_3d_ps 501 12.5 5.565 5.980 26.755 26.783 cp_fm_cholesky_restore 45 7.0 16.907 17.586 16.907 17.586 grid_collocate_task_list 16 7.0 17.352 17.390 17.352 17.390 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.874 13.982 vdW_theta_forward 15 10.0 0.611 0.613 12.430 12.438 density_rs2pw 16 7.0 0.002 0.002 12.294 12.329 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.638 10.638 vdW_theta_inverse 15 10.0 0.436 0.438 10.190 10.192 mp_alltoall_z22v 1056 14.6 9.588 9.964 9.588 9.964 pw_gpu_ffc 555 13.6 9.410 9.436 9.410 9.436 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.253 9.301 pw_gpu_cff 501 13.5 8.899 8.925 8.899 8.925 xc_vxc_pw_create 15 9.0 0.194 0.195 8.842 8.847 potential_pw2rs 15 10.0 0.007 0.007 7.776 7.796 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.069 7.166 pw_gpu_sf 555 13.6 6.971 6.978 6.971 6.978 pw_gpu_fg 501 13.5 6.759 6.789 6.759 6.789 x_to_yz 555 13.6 1.075 1.084 6.070 6.105 dbcsr_complete_redistribute 46 8.3 1.788 1.848 5.965 5.979 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.914 5.920 yz_to_x 501 13.5 0.882 0.884 5.474 5.804 build_core_ppnl 1 5.0 5.182 5.266 5.182 5.266 xc_rho_set_and_dset_create 15 10.0 0.135 0.136 5.179 5.199 xc_pw_derive 90 11.0 0.001 0.001 5.139 5.149 cp_fm_uplo_to_full 30 8.0 3.589 4.756 3.589 4.756 gspace_mixing 14 5.0 0.140 0.141 4.268 4.269 fft_wrap_pw1pw2_70 31 10.5 0.000 0.000 3.935 4.017 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=191.894, 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=86.694, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.961, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.392, 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=16.907, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=9.588, 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 2.134 2.163 173.782 173.782 qs_energies 1 2.0 0.000 0.000 171.516 171.517 ls_scf 1 3.0 0.000 0.000 164.188 164.188 ls_scf_main 1 4.0 0.000 0.001 151.931 151.931 density_matrix_trs4 5 5.0 0.004 0.004 121.852 121.876 dbcsr_multiply_generic 95 6.2 0.176 0.177 105.533 105.581 multiply_cannon 95 7.2 2.064 2.691 74.134 74.230 multiply_cannon_loop 95 8.2 0.180 0.182 62.219 62.239 multiply_cannon_multrec 190 9.2 47.870 48.201 53.490 53.798 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.039 28.070 make_m2s 190 7.2 0.016 0.016 26.239 26.343 make_images 190 8.2 5.897 6.138 25.647 25.753 matrix_ls_to_qs 5 6.0 0.000 0.000 18.751 18.753 dbcsr_complete_redistribute 11 7.5 11.414 11.459 15.999 16.047 matrix_decluster 5 7.0 0.000 0.000 14.583 14.627 arnoldi_extremal 6 6.2 0.000 0.000 12.599 12.600 arnoldi_normal_ev 6 7.2 0.005 0.006 12.599 12.600 build_subspace 12 8.2 0.034 0.034 12.349 12.351 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.223 11.253 dbcsr_matrix_vector_mult 310 9.0 0.085 0.086 11.119 11.181 make_images_data 190 9.2 0.007 0.007 10.824 10.992 rebuild_ks_matrix 6 7.2 0.000 0.000 10.769 10.774 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.769 10.774 dbcsr_matrix_vector_mult_local 310 10.0 10.564 10.625 10.568 10.629 hybrid_alltoall_any 201 10.0 6.971 7.272 10.409 10.572 ls_scf_init_scf 1 4.0 0.000 0.000 10.452 10.453 build_dftb_coulomb 6 9.2 0.903 0.909 10.435 10.440 tb_ewald_overlap 6 10.2 9.166 9.349 9.166 9.349 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.473 8.474 calculate_norms 380 9.2 7.962 8.228 7.962 8.228 dbcsr_finalize 277 7.6 0.105 0.105 8.048 8.048 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.638 7.640 dbcsr_merge_all 247 8.6 1.607 1.623 7.376 7.376 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.265 7.265 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.675 6.678 build_neighbor_lists_sab_tbe 1 5.0 6.470 6.483 6.470 6.483 setup_rec_index_2d 190 8.2 5.464 5.473 5.464 5.473 dbcsr_copy 443 8.0 0.945 0.986 5.125 5.208 dbcsr_data_new 3509 9.3 4.355 5.021 4.355 5.021 dbcsr_special_finalize 285 9.2 0.005 0.006 5.001 5.003 dbcsr_sort_indices 643 10.1 4.850 4.859 4.850 4.859 dbcsr_add_d 130 6.0 0.001 0.001 4.629 4.652 dbcsr_add_anytype 130 7.0 1.946 1.949 4.629 4.651 dbcsr_mm_accdrv_process 8119 10.0 0.459 0.517 4.542 4.543 dbcsr_dot 66 6.3 4.058 4.059 4.456 4.473 mp_waitall_1 2666 10.6 3.976 4.467 3.976 4.467 dbcsr_copy_into_existing 5 8.0 4.167 4.209 4.167 4.210 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.413 4.027 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.413 4.026 dbcsr_mm_accdrv_process_sort 8119 11.0 4.025 4.026 4.025 4.026 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.382 3.995 dbcsr_mm_accdrv_init 95 11.2 0.282 0.336 3.382 3.995 tree_to_linear_d 11 10.5 3.686 3.704 3.686 3.704 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=173.782, 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=86.80600000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.87, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.414, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.564, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.166, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.962, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.008 52.494 52.495 lib_test 1 2.0 0.000 0.000 52.482 52.483 dbcsr_run_tests 3 3.0 0.000 0.001 52.481 52.482 test_multiplies_multiproc 3 4.0 0.001 0.001 40.486 40.519 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.411 31.414 multiply_cannon 9 6.0 0.393 0.408 20.624 21.321 multiply_cannon_loop 9 7.0 0.003 0.003 18.976 19.397 multiply_cannon_multrec 18 8.0 10.301 10.644 17.844 18.246 dbcsr_make_random_matrix 9 4.0 8.396 8.417 11.845 11.876 dbcsr_finalize 27 5.7 0.001 0.001 7.825 7.834 dbcsr_merge_all 18 6.5 3.877 3.898 7.695 7.706 dbcsr_mm_accdrv_process 8199 9.0 1.322 1.461 7.339 7.409 dbcsr_redistribute 9 5.0 3.799 3.810 6.357 6.359 make_m2s 18 6.0 0.001 0.001 5.407 5.416 make_images 18 7.0 0.394 0.400 5.367 5.376 dbcsr_mm_accdrv_process_sort 8199 10.0 5.051 5.053 5.051 5.053 make_images_data 18 8.0 0.001 0.001 3.157 3.164 hybrid_alltoall_any 18 9.0 2.591 2.593 3.104 3.108 mp_alltoall_d11v 27 6.0 2.262 2.264 2.262 2.264 tree_to_linear_d 9 7.0 1.967 1.974 1.967 1.974 dbcsr_data_copy_aa2 18 7.5 1.701 1.702 1.701 1.702 dbcsr_data_release 507 7.7 1.519 1.520 1.519 1.520 mp_sum_l 61 4.9 0.737 1.408 0.737 1.408 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.736 1.408 jit_kernel_multiply 6 10.0 0.966 1.177 0.966 1.177 dbcsr_data_new 354 7.4 1.039 1.162 1.039 1.162 dbcsr_checksum 6 5.0 1.101 1.103 1.115 1.115 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.494, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.07, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.301, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.396, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.051, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.877, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.799, 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 0.044 0.045 220.920 220.920 qs_mol_dyn_low 1 2.0 0.004 0.005 219.227 219.265 qs_forces 6 3.8 0.001 0.001 134.457 134.457 qs_energies 6 4.8 0.001 0.001 126.782 126.782 scf_env_do_scf 6 5.8 0.000 0.001 119.405 119.405 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.875 111.876 velocity_verlet 5 3.0 0.003 0.003 107.013 107.067 rebuild_ks_matrix 119 8.1 0.001 0.001 92.276 92.278 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 92.275 92.277 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.084 87.086 fft_wrap_pw1pw2 2059 12.4 0.048 0.049 72.552 72.584 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.527 69.589 qs_vxc_create 119 10.1 0.002 0.002 58.438 58.441 xc_vxc_pw_create 119 11.1 1.646 1.649 58.436 58.439 qmmm_el_coupling 6 3.8 0.000 0.000 46.285 46.289 qmmm_elec_with_gaussian 6 4.8 0.040 0.040 46.279 46.282 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 44.443 44.528 xc_pw_derive 714 13.1 0.011 0.011 40.580 40.622 qmmm_elec_gaussian_low_G 6 6.8 39.286 39.351 39.286 39.351 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.892 11.059 38.877 38.914 qmmm_forces 6 3.8 0.002 0.002 35.586 35.586 qmmm_forces_with_gaussian 6 4.8 0.050 0.050 34.851 34.870 pw_gpu_r3dc1d_3d_ps 964 14.0 9.941 10.064 33.613 33.683 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.282 33.286 xc_rho_set_and_dset_create 119 12.1 2.616 2.624 29.264 29.277 qmmm_forces_gaussian_low_G 6 6.8 27.675 27.729 27.675 27.729 xc_pw_divergence 119 12.1 0.006 0.006 27.096 27.121 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.375 24.619 calculate_rho_elec 119 8.3 1.205 1.208 24.374 24.618 mp_alltoall_z22v 2059 16.4 18.881 19.211 18.881 19.211 density_rs2pw 119 9.3 0.009 0.009 17.981 18.238 sum_up_and_integrate 119 10.1 0.005 0.005 16.727 16.731 integrate_v_rspace 119 11.1 0.024 0.024 16.522 16.527 x_to_yz 1095 15.8 2.443 2.465 12.709 12.912 dbcsr_multiply_generic 2598 12.3 0.108 0.109 11.749 11.936 potential_pw2rs 119 12.1 0.035 0.036 10.804 10.805 yz_to_x 964 15.0 1.827 1.830 10.443 10.595 multiply_cannon 2598 13.3 0.246 0.247 9.993 10.286 multiply_cannon_loop 2598 14.3 0.277 0.277 9.454 9.743 qs_ks_ddapc 119 10.1 0.003 0.003 9.683 9.697 pw_gpu_sf 1095 15.8 8.609 8.624 8.609 8.624 pw_gpu_fg 964 15.0 8.191 8.293 8.191 8.293 init_scf_loop 6 6.8 0.000 0.000 7.526 7.526 qs_scf_new_mos 113 7.2 0.001 0.001 7.380 7.380 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.379 7.379 ot_scf_mini 113 9.2 0.002 0.002 7.082 7.082 multiply_cannon_multrec 5196 15.3 3.217 3.257 6.987 7.021 pw_gpu_ffc 1095 15.8 6.650 6.665 6.650 6.665 grid_integrate_task_list 119 12.1 5.694 5.699 5.694 5.699 xc_functional_eval 238 13.1 0.003 0.003 5.688 5.694 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.606 5.665 qmmm_forces_with_gaussian_LG 6 7.8 5.606 5.665 5.606 5.665 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.226 5.227 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.156 5.177 qmmm_elec_with_gaussian_LG 6 7.8 5.156 5.177 5.156 5.177 grid_collocate_task_list 119 9.3 5.152 5.159 5.152 5.159 pw_gpu_cff 964 15.0 4.968 4.971 4.968 4.971 pw_poisson_solve 125 9.9 0.004 0.004 4.928 4.942 ot_mini 113 10.2 0.001 0.001 4.871 4.873 init_scf_run 6 5.8 0.000 0.000 4.852 4.852 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.852 4.852 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=220.92, 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=114.24499999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=39.286, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.675, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.881, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.892, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.941, yerr=0.0 Summary: Performance test took 60 minutes. Status: OK ---> Removed intermediate container 0404abcad65d ---> da3f9d342684 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1dc5ef24256d ---> Removed intermediate container 1dc5ef24256d ---> fa68dae724f9 Step 47/47 : ENTRYPOINT [] ---> Running in ab019bc5d9f9 ---> Removed intermediate container ab019bc5d9f9 ---> dbb5e831c9cb [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built dbb5e831c9cb 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: 2026-09-09 08:37:32+00:00