StartDate: 2026-08-23 07:13:07+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: ae513bac4f751e79b120bf8419509e980ad75ec8 CommitTime: 2026-08-22 16:16:01 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: KPOINTS: Add FFT-based transforms for complete regular k-point grids (#5823) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=ae513bac4f751e79b120bf8419509e980ad75ec8 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 425.7MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 433bd8f7368f 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 ---> fe54fc8e7ed0 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 91b4d707469f Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0df29e3b2248 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d7875c09f9ee Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1ab4d6d9c0e0 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> e737da9070e4 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 2bb61eeef4a1 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> ef3122eb6afd Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> f8647df2bd2d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 6c244d12e2fb Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 64d9012fe647 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d8ea1321e48a Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 673f70625ff5 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 84d8fb4e7e6e Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> faa52bd86e5a Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 042aa1478c67 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 4fe36d398853 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 6c8b09bc292e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> df3cf23083c0 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> bc2426d26119 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> a6591d9053d5 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 1e022a8d1212 Step 34/47 : COPY ./src ./src ---> d06a9ef39924 Step 35/47 : COPY ./data ./data ---> a4242b2ce787 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 0a53204524ff Step 37/47 : COPY ./cmake ./cmake ---> 4bec8a174e8f Step 38/47 : COPY ./CMakeLists.txt . ---> 0de6bed62fd0 Step 39/47 : COPY ./CMakePresets.json . ---> ea097ef7daf2 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> d58585b546b6 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in d634e8efbad3 ==================== 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 (15.2s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container d634e8efbad3 ---> 9f3cc1a18174 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 4a59c52f234f Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> fcfa617d6432 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 96a317e516f6 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 20d66b4aa6c2 ============== 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 83 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 0.031 105.703 105.703 qs_mol_dyn_low 1 2.0 0.005 0.005 105.234 105.237 qs_forces 11 3.9 0.002 0.002 105.180 105.180 qs_energies 11 4.9 0.001 0.001 93.189 93.190 scf_env_do_scf 11 5.9 0.001 0.001 76.811 76.811 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.352 65.352 velocity_verlet 10 3.0 0.002 0.002 65.158 65.177 rebuild_ks_matrix 119 8.3 0.001 0.001 27.888 27.889 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.887 27.888 dbcsr_multiply_generic 2286 12.5 0.162 0.163 26.785 26.827 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.870 25.871 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.502 22.526 calculate_rho_elec 119 8.7 0.935 0.943 22.501 22.525 qs_scf_new_mos 108 7.5 0.001 0.001 22.106 22.120 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.105 22.119 ot_scf_mini 108 9.5 0.003 0.003 20.084 20.091 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.164 17.219 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.728 14.769 sum_up_and_integrate 119 10.3 0.005 0.005 14.676 14.737 integrate_v_rspace 119 11.3 0.365 0.367 14.571 14.632 multiply_cannon 2286 13.5 0.368 0.371 13.466 13.475 multiply_cannon_loop 2286 14.5 0.288 0.289 12.255 12.275 ot_mini 108 10.5 0.001 0.001 11.594 11.596 make_m2s 4572 13.5 0.049 0.049 11.536 11.560 init_scf_loop 11 6.9 0.000 0.001 11.373 11.373 make_images 4572 14.5 1.210 1.214 11.344 11.366 density_rs2pw 119 9.7 0.009 0.009 11.194 11.296 grid_collocate_task_list 119 9.7 10.336 10.400 10.336 10.400 pw_gpu_r3dc1d_3d_ps 606 13.1 2.380 2.392 8.819 8.822 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.607 8.799 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.426 8.426 pw_gpu_c1dr3d_3d_ps 595 14.2 2.252 2.272 8.314 8.366 prepare_preconditioner 11 7.9 0.000 0.000 7.925 7.930 make_preconditioner 11 8.9 0.000 0.000 7.925 7.930 grid_integrate_task_list 119 12.3 7.571 7.637 7.571 7.637 init_scf_run 11 5.9 0.000 0.000 7.271 7.271 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.271 7.271 qs_ot_get_derivative 108 11.5 0.002 0.002 7.137 7.142 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.744 7.004 hybrid_alltoall_any 4725 16.4 5.005 5.028 6.909 6.915 multiply_cannon_multrec 4572 15.5 2.101 2.116 6.739 6.771 make_images_data 4572 15.5 0.062 0.062 6.766 6.768 potential_pw2rs 119 12.3 0.037 0.038 6.635 6.638 mp_alltoall_z22v 1201 15.6 4.484 4.519 4.484 4.519 build_core_ppl_forces 11 5.9 4.351 4.494 4.351 4.494 ot_diis_step 108 11.5 0.006 0.006 4.431 4.431 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.305 4.363 dbcsr_mm_accdrv_process 9594 16.2 1.599 2.529 4.250 4.261 wfi_extrapolate 11 7.9 0.001 0.002 4.169 4.169 mp_waitall_1 64495 16.9 3.882 3.937 3.882 3.937 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.819 3.823 apply_single 119 13.6 0.001 0.001 3.819 3.823 qs_ot_get_p 119 10.4 0.002 0.002 3.774 3.774 dbcsr_complete_redistribute 329 12.2 1.320 1.321 3.477 3.743 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.715 3.718 calculate_dm_sparse 119 9.5 0.001 0.001 3.544 3.552 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.182 3.182 multiply_cannon_sync_h2d 4572 15.5 2.991 3.006 2.991 3.006 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.955 2.956 jit_kernel_multiply 12 15.8 1.997 2.917 1.997 2.917 transfer_rs2pw 487 10.6 0.009 0.009 2.732 2.879 qs_create_task_list 11 7.9 0.000 0.000 2.814 2.876 generate_qs_task_list 11 8.9 1.273 1.282 2.813 2.876 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.783 2.785 yz_to_x 606 14.1 0.459 0.459 2.743 2.766 pw_poisson_solve 119 10.3 0.003 0.003 2.706 2.714 x_to_yz 595 15.2 0.483 0.484 2.683 2.695 calculate_first_density_matrix 1 7.0 0.000 0.000 2.616 2.616 cp_fm_cholesky_invert 11 10.9 2.543 2.543 2.543 2.543 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.477 2.478 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.455 2.457 transfer_rs2pw_140 130 11.5 1.606 1.613 2.282 2.433 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.407 2.408 pw_gpu_fg 606 14.1 2.254 2.257 2.254 2.257 build_core_ppl 11 7.9 2.202 2.250 2.202 2.250 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.169 2.170 dbcsr_special_finalize 6858 15.5 0.044 0.044 2.128 2.133 cp_dbcsr_syevd 50 12.0 0.006 0.006 2.121 2.121 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=105.703, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=73.956, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.336, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.571, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.005, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.484, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.351, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 96.566 96.566 qs_mol_dyn_low 1 2.0 0.005 0.005 96.094 96.097 qs_forces 11 3.9 0.002 0.002 96.043 96.043 qs_energies 11 4.9 0.001 0.001 84.094 84.094 scf_env_do_scf 11 5.9 0.001 0.001 67.050 67.051 velocity_verlet 10 3.0 0.002 0.002 61.052 61.070 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 55.486 55.486 rebuild_ks_matrix 107 8.3 0.001 0.001 25.318 25.319 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.317 25.318 dbcsr_multiply_generic 1966 12.4 0.139 0.140 24.002 24.006 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.197 23.199 qs_scf_new_mos 96 7.5 0.001 0.001 19.361 19.363 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.360 19.362 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.822 17.843 calculate_rho_elec 107 8.7 0.838 0.844 17.821 17.842 ot_scf_mini 96 9.5 0.003 0.003 17.578 17.578 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.338 15.362 sum_up_and_integrate 107 10.3 0.004 0.004 13.548 13.564 integrate_v_rspace 107 11.3 0.329 0.330 13.458 13.475 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.152 13.163 multiply_cannon 1966 13.4 0.322 0.329 12.210 12.221 init_scf_loop 11 6.9 0.000 0.000 11.479 11.479 multiply_cannon_loop 1966 14.4 0.244 0.246 11.217 11.236 make_m2s 3932 13.4 0.041 0.042 10.242 10.244 ot_mini 96 10.5 0.001 0.001 10.212 10.213 density_rs2pw 107 9.7 0.008 0.008 10.002 10.116 make_images 3932 14.4 1.097 1.104 10.074 10.076 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.401 9.401 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.637 8.768 prepare_preconditioner 11 7.9 0.000 0.000 8.079 8.080 make_preconditioner 11 8.9 0.000 0.000 8.079 8.080 pw_gpu_r3dc1d_3d_ps 546 13.1 2.142 2.152 7.873 7.878 pw_gpu_c1dr3d_3d_ps 535 14.2 2.016 2.035 7.437 7.467 grid_integrate_task_list 107 12.3 7.191 7.206 7.191 7.206 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.851 7.106 grid_collocate_task_list 107 9.7 6.952 7.032 6.952 7.032 init_scf_run 11 5.9 0.000 0.000 6.960 6.960 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.960 6.960 qs_ot_get_derivative 96 11.5 0.002 0.002 6.324 6.326 multiply_cannon_multrec 3932 15.4 1.833 1.850 6.248 6.301 hybrid_alltoall_any 4079 16.3 4.451 4.451 6.137 6.139 make_images_data 3932 15.4 0.053 0.054 5.996 6.013 potential_pw2rs 107 12.3 0.034 0.034 5.939 5.941 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.655 4.811 build_core_ppl_forces 11 5.9 4.388 4.487 4.388 4.487 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.297 4.342 dbcsr_mm_accdrv_process 8450 16.1 0.790 0.963 4.065 4.136 mp_alltoall_z22v 1081 15.6 4.017 4.060 4.017 4.060 dbcsr_complete_redistribute 317 12.2 1.344 1.355 3.655 3.925 wfi_extrapolate 11 7.9 0.001 0.001 3.911 3.911 qs_create_task_list 11 7.9 0.000 0.000 3.774 3.888 generate_qs_task_list 11 8.9 1.591 1.602 3.774 3.888 ot_diis_step 96 11.5 0.005 0.005 3.865 3.865 mp_waitall_1 55487 16.8 3.463 3.532 3.463 3.532 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.415 3.416 apply_single 107 13.6 0.001 0.001 3.414 3.415 calculate_dm_sparse 107 9.5 0.001 0.001 3.319 3.322 qs_ot_get_p 107 10.4 0.001 0.001 3.235 3.237 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.171 3.171 jit_kernel_multiply 12 15.7 2.691 2.930 2.691 2.930 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.898 2.924 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.872 2.873 multiply_cannon_sync_h2d 3932 15.4 2.721 2.742 2.721 2.742 transfer_rs2pw 439 10.6 0.008 0.008 2.474 2.620 calculate_first_density_matrix 1 7.0 0.000 0.000 2.595 2.596 cp_fm_cholesky_invert 11 10.9 2.511 2.511 2.511 2.511 yz_to_x 546 14.1 0.411 0.415 2.457 2.477 pw_poisson_solve 107 10.3 0.003 0.003 2.417 2.420 x_to_yz 535 15.2 0.431 0.434 2.402 2.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.330 2.331 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.294 2.316 build_core_ppl 11 7.9 2.208 2.241 2.208 2.241 transfer_rs2pw_140 118 11.5 1.447 1.469 2.063 2.219 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.134 2.135 build_kinetic_matrix_low 22 6.9 2.016 2.028 2.118 2.130 qs_ot_p2m_diag 44 11.0 0.083 0.085 2.125 2.126 build_overlap_matrix_low 22 6.9 1.973 1.983 2.068 2.078 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.804 2.061 pw_gpu_fg 546 14.1 1.976 1.979 1.976 1.979 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.566, 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=69.56700000000001, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.191, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.952, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.451, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.388, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.017, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.046 248.175 248.175 qs_mol_dyn_low 1 2.0 0.005 0.005 247.402 247.406 qs_forces 11 3.9 0.002 0.002 247.347 247.347 qs_energies 11 4.9 0.001 0.001 213.917 213.917 velocity_verlet 10 3.0 0.002 0.002 195.107 195.126 scf_env_do_scf 11 5.9 0.001 0.002 191.938 191.939 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 167.147 167.147 rebuild_ks_matrix 117 8.5 0.001 0.001 126.615 126.620 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 126.615 126.619 qs_ks_update_qs_env 120 7.8 0.001 0.001 112.536 112.539 fft_wrap_pw1pw2 2000 12.9 0.046 0.048 70.020 70.178 qs_vxc_create 117 10.5 0.003 0.003 67.497 67.526 xc_vxc_pw_create 117 11.5 1.551 1.569 67.494 67.523 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 66.307 66.403 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.873 61.884 calculate_rho_elec 117 8.9 1.319 1.319 61.872 61.883 sum_up_and_integrate 117 10.5 0.005 0.005 44.782 44.832 integrate_v_rspace 117 11.5 0.223 0.224 44.595 44.644 grid_collocate_task_list 117 9.9 41.930 42.078 41.930 42.078 xc_rho_set_and_dset_create 117 12.5 0.930 0.936 39.720 39.826 xc_pw_derive 702 13.5 0.010 0.010 38.768 38.927 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.563 10.592 37.416 37.462 grid_integrate_task_list 117 12.5 33.327 33.382 33.327 33.382 pw_gpu_r3dc1d_3d_ps 947 14.5 9.549 9.677 32.545 32.655 xc_pw_divergence 117 12.5 0.005 0.005 25.837 25.976 init_scf_loop 14 6.8 0.001 0.001 24.725 24.725 mp_alltoall_z22v 2000 16.9 19.252 19.618 19.252 19.618 xc_functional_eval 117 13.5 0.002 0.002 18.714 18.842 pbe_lda_eval 117 14.5 18.713 18.840 18.713 18.840 dbcsr_multiply_generic 2035 12.5 0.149 0.151 18.706 18.769 density_rs2pw 117 9.9 0.009 0.009 18.597 18.753 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.217 18.530 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.890 14.890 qs_scf_new_mos 106 7.8 0.001 0.001 13.874 13.884 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.873 13.883 x_to_yz 1053 16.2 2.390 2.394 12.520 12.604 ot_scf_mini 106 9.8 0.003 0.003 12.436 12.438 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.291 12.292 yz_to_x 947 15.5 1.738 1.741 10.858 11.134 potential_pw2rs 117 12.5 0.059 0.059 11.044 11.051 build_core_ppl_forces 11 5.9 9.269 9.544 9.269 9.544 multiply_cannon 2035 13.5 0.317 0.318 9.442 9.469 init_scf_run 11 5.9 0.000 0.000 9.185 9.185 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.184 9.184 prepare_preconditioner 14 7.8 0.000 0.000 9.023 9.026 make_preconditioner 14 8.8 0.000 0.000 9.023 9.026 pw_gpu_sf 1053 16.2 8.418 8.438 8.418 8.438 multiply_cannon_loop 2035 14.5 0.246 0.247 8.365 8.382 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.946 8.027 make_m2s 4070 13.5 0.046 0.046 7.712 7.723 make_images 4070 14.5 1.042 1.056 7.523 7.535 ot_mini 106 10.8 0.001 0.001 7.530 7.533 pw_gpu_fg 947 15.5 7.466 7.506 7.466 7.506 wfi_extrapolate 11 7.9 0.001 0.002 7.062 7.062 pw_gpu_ffc 1053 16.2 5.896 5.926 5.896 5.926 build_overlap_matrix_low 22 6.9 5.680 5.706 5.762 5.788 build_kinetic_matrix_low 22 6.9 5.650 5.674 5.740 5.764 qs_ot_get_derivative 106 11.8 0.002 0.002 4.673 4.676 transfer_rs2pw 479 10.8 0.009 0.010 4.429 4.673 pw_poisson_solve 117 10.5 0.003 0.003 4.641 4.645 pw_gpu_cff 947 15.5 4.607 4.611 4.607 4.611 make_full_single_inverse 14 9.8 0.002 0.002 4.474 4.475 multiply_cannon_multrec 4070 15.5 1.804 1.833 4.463 4.472 make_images_data 4070 15.5 0.055 0.056 4.039 4.045 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.961 4.037 hybrid_alltoall_any 4213 16.4 2.806 2.825 4.024 4.026 transfer_rs2pw_200 128 11.7 2.617 2.656 3.693 3.942 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.754 3.909 pw_derive 1053 13.8 3.891 3.903 3.891 3.903 build_core_ppl 11 7.9 3.615 3.682 3.615 3.682 mp_waitall_1 57459 16.9 3.537 3.556 3.537 3.556 transfer_pw2rs 479 13.4 0.006 0.006 3.169 3.171 ot_diis_step 106 11.8 0.005 0.005 2.836 2.836 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.800 2.800 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.039 2.761 2.762 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.690 2.752 qs_create_task_list 11 7.9 0.000 0.000 2.598 2.604 generate_qs_task_list 11 8.9 1.481 1.491 2.597 2.603 gev_build_subspace 23 11.5 0.011 0.012 2.576 2.576 pw_copy 1755 13.0 2.567 2.573 2.567 2.573 transfer_pw2rs_200 128 14.1 1.610 1.620 2.545 2.547 dbcsr_complete_redistribute 323 11.8 0.971 1.023 2.321 2.514 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.420 2.427 apply_single 120 13.8 0.001 0.001 2.420 2.426 dbcsr_mm_accdrv_process 9388 16.2 0.631 0.634 2.395 2.416 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.370 2.396 2.376 2.402 calculate_dm_sparse 117 9.7 0.001 0.001 2.206 2.214 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.064 2.068 pw_poisson_set 118 11.5 0.004 0.004 2.027 2.032 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.009 2.011 pw_integral_ab_c1d_c1d_gs 117 11.5 1.876 1.878 1.894 1.894 multiply_cannon_sync_h2d 4070 15.5 1.769 1.809 1.769 1.809 qs_ot_get_p 120 10.5 0.001 0.001 1.796 1.798 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.564 1.613 pw_axpy 1170 12.0 1.534 1.536 1.534 1.536 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.377 1.529 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.514 1.514 mp_sendrecv_dv 479 12.8 1.306 1.511 1.306 1.511 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.506 1.509 cp_fm_cholesky_invert 14 10.8 1.450 1.450 1.450 1.450 dbcsr_merge_single_wm 4070 16.5 0.136 0.138 1.398 1.399 calculate_rho_core 11 7.9 0.175 0.175 1.311 1.395 multiply_cannon_metrocomm1 4070 15.5 0.012 0.012 1.290 1.305 dbcsr_dot 1125 12.2 1.218 1.220 1.291 1.300 calculate_first_density_matrix 1 7.0 0.000 0.000 1.271 1.271 jit_kernel_multiply 12 15.0 1.225 1.240 1.225 1.240 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.056 1.100 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.012 1.013 dbcsr_finalize 4628 13.9 0.063 0.063 0.949 0.988 dbcsr_sort_data 4070 17.5 0.974 0.975 0.974 0.975 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.794 0.947 mp_sum_d 3821 11.6 0.561 0.891 0.561 0.891 dbcsr_merge_all 4098 15.1 0.183 0.184 0.836 0.875 qs_ot_p2m_diag 19 11.0 0.038 0.039 0.861 0.863 build_core_ppnl_forces 11 5.9 0.838 0.846 0.838 0.846 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.839 0.841 dbcsr_copy 7812 13.3 0.197 0.198 0.831 0.835 mp_alltoall_d11v 1899 13.8 0.798 0.813 0.798 0.813 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.809 0.812 calculate_ptrace_kp 234 9.5 0.001 0.001 0.809 0.811 cp_fm_cholesky_decompose 28 10.5 0.740 0.783 0.740 0.783 grid_create_task_list 11 9.9 0.760 0.770 0.760 0.770 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.732 0.732 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.705 0.705 cp_fm_uplo_to_full 47 13.4 0.540 0.699 0.540 0.699 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.697 0.697 cp_fm_diag_elpa_base 19 14.0 0.686 0.688 0.696 0.696 qs_init_subsys 1 2.0 0.001 0.001 0.682 0.682 calculate_ecore_overlap 22 5.9 0.001 0.002 0.360 0.681 qs_env_setup 1 3.0 0.000 0.000 0.673 0.674 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.673 0.674 pw_env_rebuild 1 5.0 0.000 0.000 0.673 0.674 make_images_pack 4070 15.5 0.650 0.651 0.664 0.666 pw_grid_setup 4 6.0 0.000 0.000 0.646 0.647 pw_grid_setup_internal 4 7.0 0.007 0.007 0.635 0.636 dbcsr_copy_into_existing 22 7.9 0.576 0.580 0.577 0.581 transfer_rs2pw_70 117 11.9 0.390 0.391 0.570 0.575 make_basis_sm 14 9.3 0.001 0.001 0.567 0.568 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.563 0.564 acc_transpose_blocks 4070 15.5 0.023 0.024 0.544 0.545 dbcsr_mm_accdrv_process_sort 9388 17.2 0.539 0.542 0.539 0.542 pw_grid_sort 4 8.0 0.378 0.378 0.513 0.514 pw_zero 585 13.0 0.509 0.512 0.509 0.512 transfer_pw2rs_70 117 14.5 0.311 0.312 0.484 0.484 dbcsr_sort_indices 10929 16.5 0.455 0.455 0.455 0.455 parallel_gemm_fm_cosma 96 8.9 0.417 0.420 0.417 0.420 compute_matrix_w 11 5.9 0.000 0.000 0.416 0.418 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.416 0.417 reorthogonalize_vectors 10 9.0 0.000 0.000 0.403 0.403 ot_scf_init 14 7.8 0.002 0.002 0.400 0.401 dbcsr_data_copy_aa2 2343 15.5 0.391 0.401 0.391 0.401 mp_sum_l 6134 13.5 0.349 0.392 0.349 0.392 mp_alltoall_i22 633 13.6 0.207 0.353 0.207 0.353 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.226 0.227 0.347 0.348 integrate_v_core_rspace 11 7.9 0.071 0.071 0.343 0.346 dbcsr_desymmetrize_deep 143 11.8 0.091 0.092 0.340 0.343 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.339 0.342 distribute_tasks 11 9.9 0.341 0.341 0.341 0.341 dbcsr_add_d 1795 13.1 0.003 0.003 0.331 0.331 dbcsr_add_anytype 1795 14.1 0.175 0.178 0.328 0.328 setup_rec_index_2d 4070 14.5 0.319 0.320 0.319 0.320 pw_scale 468 12.0 0.289 0.292 0.289 0.292 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.272 0.274 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.264 0.265 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.259 0.260 dbcsr_make_untransposed_blocks 2481 13.4 0.246 0.247 0.258 0.259 acc_transpose_blocks_kernels 4070 16.5 0.053 0.053 0.257 0.258 build_core_ppnl 11 7.9 0.250 0.251 0.250 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=248.175, 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=124.39000000000001, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.93, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.327, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.252, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.713, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.563, 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 0.198 0.198 1060.617 1060.617 qs_mol_dyn_low 1 2.0 0.004 0.004 1058.106 1058.109 qs_forces 11 3.9 0.002 0.002 1058.055 1058.055 qs_energies 11 4.9 0.001 0.001 951.395 951.395 scf_env_do_scf 11 5.9 0.001 0.002 911.767 911.768 velocity_verlet 10 3.0 0.002 0.002 843.532 843.550 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 817.889 817.889 rebuild_ks_matrix 117 8.5 0.001 0.001 772.739 772.742 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 772.738 772.741 qs_ks_update_qs_env 119 7.8 0.001 0.001 681.407 681.408 qs_vxc_create 117 10.5 0.003 0.003 529.563 529.607 xc_vxc_pw_create 117 11.5 4.814 4.835 529.560 529.604 fft_wrap_pw1pw2 3053 12.6 0.070 0.072 441.324 441.531 fft_wrap_pw1pw2_400 1649 13.9 0.010 0.011 423.493 423.795 xc_rho_set_and_dset_create 117 12.5 6.108 6.131 398.837 398.949 xc_functional_eval 234 13.5 0.003 0.003 294.596 294.740 libxc_spin_unpolarized_eval 234 14.5 294.587 294.730 294.593 294.737 qs_rho_update_rho_low 117 7.9 0.001 0.001 229.553 229.564 calculate_rho_elec 234 8.9 7.140 7.156 229.551 229.563 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.426 124.752 221.200 221.214 pw_gpu_r3dc1d_3d_ps 1532 14.1 126.033 126.315 220.034 220.230 xc_pw_derive 702 13.5 0.011 0.011 189.126 189.149 sum_up_and_integrate 117 10.5 0.007 0.007 188.903 189.117 integrate_v_rspace 234 11.5 0.437 0.438 188.080 188.295 density_rs2pw 234 9.9 0.021 0.021 167.835 168.247 xc_pw_divergence 117 12.5 0.006 0.006 124.536 124.589 potential_pw2rs 234 12.5 0.284 0.286 99.075 99.209 init_scf_loop 13 6.8 0.000 0.001 93.812 93.812 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 92.126 92.127 grid_integrate_task_list 234 12.5 88.567 88.916 88.567 88.916 mp_alltoall_z22v 3053 16.6 75.390 75.988 75.390 75.988 grid_collocate_task_list 234 9.9 54.438 54.802 54.438 54.802 yz_to_x 1532 15.1 7.414 7.442 46.143 46.306 x_to_yz 1521 16.1 8.681 8.693 45.341 45.793 transfer_rs2pw 947 10.9 0.020 0.020 36.455 36.830 transfer_rs2pw_400 245 11.8 25.970 26.426 31.931 32.270 pw_gpu_sf 1521 16.1 31.345 31.435 31.345 31.435 pw_gpu_fg 1532 15.1 30.519 30.574 30.519 30.574 transfer_pw2rs 947 13.5 0.016 0.016 30.011 30.019 transfer_pw2rs_400 245 14.3 21.042 21.544 26.700 26.743 init_scf_run 11 5.9 0.000 0.000 25.188 25.188 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.187 25.187 wfi_extrapolate 11 7.9 0.002 0.002 21.428 21.428 pw_gpu_ffc 1521 16.1 20.061 20.111 20.061 20.111 dbcsr_multiply_generic 2100 12.6 0.147 0.149 18.867 19.109 pw_poisson_solve 117 10.5 0.003 0.003 17.394 17.406 pw_gpu_cff 1532 15.1 17.184 17.204 17.184 17.204 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.364 14.518 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 13.979 14.046 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.945 13.945 qs_scf_new_mos 106 7.8 0.001 0.001 13.798 13.805 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.797 13.804 ot_scf_mini 106 9.8 0.003 0.003 12.380 12.383 pw_derive 1053 13.8 11.581 11.582 11.581 11.582 mp_waitall_1 59747 17.0 9.243 9.692 9.243 9.692 multiply_cannon 2100 13.6 0.311 0.314 9.374 9.376 pw_integral_ab_c1d_c1d_gs 117 11.5 8.363 8.631 8.760 8.785 pw_copy 2223 13.1 8.705 8.741 8.705 8.741 prepare_preconditioner 13 7.8 0.000 0.000 8.505 8.509 make_preconditioner 13 8.8 0.000 0.000 8.505 8.509 multiply_cannon_loop 2100 14.6 0.257 0.260 8.317 8.317 mp_sendrecv_dv 947 12.9 7.208 8.019 7.208 8.019 make_m2s 4200 13.6 0.044 0.045 7.532 7.535 ot_mini 106 10.8 0.001 0.001 7.502 7.504 make_images 4200 14.6 1.027 1.028 7.346 7.347 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.232 7.291 build_core_ppl_forces 11 5.9 6.675 6.838 6.675 6.838 pw_poisson_set 118 11.5 0.006 0.006 6.396 6.407 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.349 6.356 pw_axpy 1638 11.7 5.668 5.672 5.668 5.672 calculate_rho_core 11 7.9 0.459 0.461 5.086 5.094 build_kinetic_matrix_low 22 6.9 4.834 4.835 4.917 4.917 build_overlap_matrix_low 22 6.9 4.811 4.837 4.883 4.911 qs_ot_get_derivative 106 11.8 0.002 0.002 4.704 4.706 multiply_cannon_multrec 4200 15.6 1.799 1.815 4.415 4.436 make_full_single_inverse 13 9.8 0.002 0.002 4.110 4.110 hybrid_alltoall_any 4338 16.5 2.724 2.738 3.950 3.962 make_images_data 4200 15.6 0.055 0.055 3.940 3.941 transfer_rs2pw_140 234 11.9 2.794 2.815 3.796 3.848 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.628 3.766 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.878 2.910 ot_diis_step 106 11.8 0.005 0.005 2.776 2.776 build_core_ppl 11 7.9 2.673 2.709 2.673 2.709 transfer_pw2rs_140 234 14.5 1.665 1.678 2.669 2.706 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.573 2.573 dbcsr_sym_matrix_vector_mult 1206 12.5 0.035 0.036 2.535 2.537 dbcsr_complete_redistribute 312 11.8 1.000 1.023 2.300 2.457 gev_build_subspace 22 11.5 0.010 0.011 2.376 2.376 dbcsr_mm_accdrv_process 9484 16.3 0.790 0.935 2.355 2.358 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.342 2.346 apply_single 119 13.8 0.001 0.001 2.341 2.346 qs_init_subsys 1 2.0 0.001 0.001 2.218 2.218 qs_env_setup 1 3.0 0.000 0.000 2.209 2.210 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.208 2.209 pw_env_rebuild 1 5.0 0.000 0.000 2.208 2.209 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.191 2.202 2.196 2.208 calculate_dm_sparse 117 9.7 0.001 0.001 2.179 2.183 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.159 2.160 pw_grid_setup 4 6.0 0.000 0.000 2.142 2.143 pw_grid_setup_internal 4 7.0 0.022 0.022 2.108 2.109 pw_zero 702 12.6 2.049 2.065 2.049 2.065 qs_create_task_list 11 7.9 0.000 0.000 1.899 1.964 generate_qs_task_list 11 8.9 0.964 0.969 1.899 1.964 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.939 1.942 qs_ot_get_p 119 10.6 0.001 0.001 1.809 1.811 multiply_cannon_sync_h2d 4200 15.6 1.746 1.808 1.746 1.808 pw_grid_sort 4 8.0 1.274 1.295 1.726 1.755 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.689 1.715 mp_sum_d 3885 11.5 1.314 1.516 1.314 1.516 dbcsr_special_finalize 6300 15.6 0.035 0.036 1.466 1.470 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.326 1.465 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.454 1.454 integrate_v_core_rspace 11 7.9 0.155 0.155 1.360 1.362 dbcsr_merge_single_wm 4200 16.6 0.132 0.133 1.351 1.354 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.289 1.333 cp_fm_cholesky_invert 13 10.8 1.314 1.314 1.314 1.314 dbcsr_dot 1134 12.2 1.196 1.200 1.270 1.277 calculate_first_density_matrix 1 7.0 0.000 0.000 1.231 1.231 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.198 1.218 jit_kernel_multiply 12 15.1 1.025 1.170 1.025 1.170 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1060.617, 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=351.61400000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=294.587, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=126.033, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.426, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.567, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.39, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 105.168 105.168 qs_energies 1 2.0 0.000 0.000 104.813 104.815 mp2_main 1 3.0 0.000 0.000 97.913 97.914 mp2_gpw_main 1 4.0 0.000 0.000 96.093 96.095 rpa_ri_compute_en 1 5.0 0.000 0.000 88.547 88.548 rpa_num_int 1 6.0 0.001 0.001 88.538 88.540 compute_mat_P_omega 1 7.0 0.002 0.002 70.125 70.126 dbt_total 2336 9.6 0.020 0.021 69.877 69.877 compute_mat_P_omega_contract 10 8.0 5.507 5.536 69.802 69.805 dbt_contract 787 11.0 0.048 0.048 45.799 45.801 dbt_tas_total 1149 12.2 0.139 0.140 35.466 35.466 dbt_tas_multiply 807 12.1 0.003 0.003 34.752 34.752 dbt_tas_dbm 807 14.1 0.006 0.006 27.106 27.107 dbm_multiply 807 16.1 24.562 25.915 24.562 25.915 compute_mat_P_omega_calc_M_occ 250 9.0 5.554 5.589 24.478 24.478 dbt_copy 1107 10.7 0.065 0.066 24.364 24.415 dbt_tas_mm_1N 524 15.1 0.003 0.003 16.107 17.509 dbt_reshape 594 11.8 6.727 6.895 16.381 16.440 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.114 15.114 compute_QP_energies 1 7.0 0.000 0.000 12.218 12.219 compute_self_energy_cubic_gw 1 8.0 0.142 0.150 12.218 12.218 dbt_tas_reserve_blocks_index 3266 14.3 0.715 0.719 10.771 10.776 dbm_reserve_blocks 3634 15.3 10.345 10.354 10.345 10.354 dbt_crop 1042 12.0 6.773 6.811 9.061 9.140 dbt_reserve_blocks_index 2347 13.0 0.338 0.342 9.039 9.081 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.834 8.900 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.889 8.890 mp_waitall_2 2656 15.9 7.743 7.783 7.743 7.783 dbt_tas_mm_2 251 15.0 0.003 0.003 7.572 7.572 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.536 7.536 dbt_communicate_buffer 594 12.8 0.012 0.012 7.054 7.096 scf_env_do_scf 1 3.0 0.000 0.000 6.325 6.325 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.325 6.325 contract_cubic_gw 21 9.0 0.000 0.000 5.709 5.709 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.608 5.622 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.509 5.524 mp_sync 8688 11.6 3.810 5.129 3.810 5.129 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.769 4.836 multiply_cannon 30 9.1 0.012 0.015 4.575 4.641 multiply_cannon_loop 30 10.1 0.004 0.005 4.521 4.587 dbt_tas_copy 511 11.5 2.472 2.481 4.361 4.400 multiply_cannon_multrec 60 11.1 0.264 0.265 3.920 3.998 dbcsr_mm_accdrv_process 328 12.3 0.021 0.021 3.372 3.440 jit_kernel_multiply 17 11.6 3.344 3.412 3.344 3.412 qs_scf_new_mos 17 5.0 0.000 0.000 3.297 3.355 get_2c_integrals 1 6.0 0.000 0.000 2.911 2.912 trace_sigma_gw 21 9.0 0.387 0.395 2.765 2.765 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.239 0.243 2.406 2.582 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.504 2.505 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.488 2.488 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.457 2.457 rebuild_ks_matrix 17 6.0 0.000 0.000 2.449 2.449 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.375 2.397 build_3c_integrals 5 6.0 1.548 1.559 2.209 2.384 dbm_copy 1614 15.1 2.340 2.362 2.340 2.362 dbt_split_copyback 70 10.6 0.901 0.902 2.255 2.267 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.129 2.129 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.168, 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=49.018, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=24.562, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.345, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.743, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.773, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.727, 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 0.027 0.029 200.065 200.065 qs_forces 1 2.0 0.000 0.000 199.582 199.582 rebuild_ks_matrix 7 6.6 0.000 0.000 195.443 195.443 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.443 195.443 hfx_ks_matrix 7 8.6 0.000 0.000 191.484 191.484 dbt_total 849 11.0 0.009 0.009 141.727 141.727 hfx_ri_update_ks 7 9.6 0.000 0.000 107.452 107.452 hfx_ri_update_ks_Pmat 7 10.6 22.734 22.747 107.446 107.446 qs_energies 1 3.0 0.000 0.000 102.508 102.508 scf_env_do_scf 1 4.0 0.000 0.000 100.522 100.522 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.415 98.415 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.035 97.035 hfx_ri_update_forces 1 7.0 1.126 1.126 84.030 84.030 dbt_contract 207 12.4 0.049 0.049 81.487 81.488 dbt_tas_total 369 13.4 0.077 0.079 67.264 67.264 dbt_tas_multiply 216 13.5 0.001 0.001 64.326 64.326 dbt_copy 423 11.8 0.044 0.045 55.335 55.336 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 54.341 54.341 dbt_tas_dbm 216 15.5 0.002 0.002 50.260 50.260 hfx_ri_forces_Pmat_3c 1 8.0 3.708 3.715 49.342 49.466 dbm_multiply 216 17.5 47.247 47.328 47.247 47.328 init_scf_loop 2 5.0 0.000 0.000 46.179 46.179 dbt_reshape 175 13.2 18.523 18.753 42.483 42.973 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.251 30.251 precalc_derivatives 1 8.0 1.972 1.973 28.058 28.059 mp_waitall_2 1022 16.5 22.178 22.228 22.178 22.228 dbt_tas_mm_2 91 16.5 0.001 0.001 20.918 20.918 dbt_communicate_buffer 175 14.2 0.004 0.005 18.109 18.178 dbt_tas_reserve_blocks_index 1323 15.4 1.845 1.845 17.734 17.886 dbt_crop 372 13.7 13.222 13.256 17.096 17.214 dbm_reserve_blocks 1491 16.3 16.535 16.688 16.535 16.688 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.635 16.635 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.561 15.850 build_3c_derivatives 3 9.0 2.381 2.396 15.198 15.199 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.025 15.025 dbt_reserve_blocks_index 889 14.5 0.649 0.653 14.591 14.844 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.304 14.552 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.243 14.243 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.344 11.357 dbt_tas_copy 248 12.5 4.112 4.217 7.665 8.167 mp_sync 2901 12.8 6.629 6.747 6.629 6.747 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.515 5.515 dbt_tas_replicate 168 15.1 2.393 2.406 5.337 5.350 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.761 4.763 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.759 1.761 4.538 4.540 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.088 4.107 dbt_tas_reserve_blocks_templat 266 13.6 0.111 0.111 3.611 4.011 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=200.065, 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=72.848, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.247, 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=22.734, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.178, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.523, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.535, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 103.899 103.899 qs_energies 1 2.0 0.000 0.000 103.691 103.691 mp2_main 1 3.0 0.000 0.000 96.429 96.429 mp2_gpw_main 1 4.0 0.001 0.001 96.009 96.009 mp2_ri_gpw_compute_in 1 5.0 0.578 0.581 51.846 51.877 mp2_ri_gpw_compute_en 1 5.0 0.099 0.100 44.100 44.131 mp2_ri_gpw_compute_in_loop 1 6.0 0.013 0.013 43.523 43.558 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.833 12.844 41.387 41.388 dbcsr_multiply_generic 2666 8.0 0.164 0.166 22.794 23.076 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.863 22.144 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.188 16.472 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.735 0.736 16.283 16.358 local_gemm 1040 8.0 15.548 15.623 15.548 15.623 make_m2s 5332 9.0 0.058 0.060 12.843 12.906 make_images 5332 10.0 2.290 2.293 12.653 12.719 multiply_cannon 2666 9.0 0.415 0.417 9.264 9.609 hybrid_alltoall_any 6683 11.6 8.491 8.569 8.766 8.838 make_images_data 5332 11.0 0.071 0.071 8.682 8.759 multiply_cannon_loop 2666 10.0 0.203 0.206 8.032 8.319 fft_wrap_pw1pw2 26668 10.4 0.144 0.148 7.682 7.881 integrate_v_rspace 1338 8.0 1.041 1.048 7.764 7.769 get_2c_integrals 1 6.0 0.004 0.004 7.744 7.744 collocate_function 1328 8.0 5.320 5.364 7.353 7.644 compute_2c_integrals 1 7.0 0.006 0.007 7.181 7.181 compute_2c_integrals_loop_lm 1 8.0 0.013 0.023 6.960 7.005 mp2_eri_2c_integrate_gpw 1 9.0 2.154 2.163 6.946 7.001 scf_env_do_scf 1 3.0 0.000 0.000 6.369 6.370 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.369 6.370 mp2_ri_gpw_compute_en_comm 221 7.0 1.025 1.026 5.817 5.871 grid_integrate_task_list 1338 9.0 5.372 5.380 5.372 5.380 mp2_ri_gpw_compute_en_ener 1040 7.0 5.307 5.326 5.307 5.326 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.372 3.397 5.229 5.274 qs_scf_new_mos 10 5.0 0.000 0.000 4.698 4.705 multiply_cannon_multrec 2676 11.0 2.202 2.508 4.337 4.658 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.436 4.638 pw_gpu_r3dc1d_3d 13282 12.2 3.791 4.039 3.791 4.039 mp_sendrecv_dm3 442 8.0 3.774 3.838 3.774 3.838 eigensolver 11 5.8 0.002 0.002 3.374 3.376 potential_pw2rs 2666 10.0 0.103 0.106 2.708 2.763 pw_gpu_c1dr3d_3d 13280 12.7 2.644 2.689 2.644 2.689 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.669 2.669 cp_fm_diag_elpa_base 11 7.8 2.580 2.598 2.667 2.668 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.021 2.308 2.310 collocate_single_gaussian 1328 10.0 0.103 0.104 2.297 2.307 replicate_iaK_2intgroup 1 6.0 2.155 2.159 2.296 2.300 copy_dbcsr_to_fm 1351 8.0 0.034 0.035 2.285 2.297 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.165 2.211 fill_local_i_aL 884 7.5 2.165 2.166 2.165 2.166 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.899, 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=56.335, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.548, 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=12.833, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.491, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.372, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.32, 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 0.081 0.083 211.446 211.446 qs_energies 1 2.0 0.000 0.000 210.263 210.264 scf_env_do_scf 1 3.0 0.000 0.000 196.324 196.324 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 196.324 196.324 qs_ks_update_qs_env 15 5.0 0.000 0.000 105.884 105.901 rebuild_ks_matrix 15 6.0 0.000 0.000 105.673 105.689 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 105.673 105.689 qs_vxc_create 15 8.0 0.054 0.108 62.436 62.462 qs_scf_new_mos 15 5.0 0.000 0.000 58.318 58.338 fft_wrap_pw1pw2 1086 10.0 0.027 0.028 54.548 54.559 calculate_dispersion_nonloc 15 9.0 11.312 11.347 53.779 53.809 eigensolver 15 6.0 0.002 0.002 47.745 47.813 sum_up_and_integrate 15 8.0 0.001 0.001 41.716 41.757 integrate_v_rspace 15 9.0 0.047 0.048 41.692 41.733 grid_integrate_task_list 15 10.0 34.132 34.149 34.132 34.149 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.581 29.582 calculate_rho_elec 16 6.0 0.192 0.192 29.581 29.582 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.383 29.389 cp_fm_diag_elpa_base 15 8.0 27.535 28.094 29.378 29.378 pw_gpu_c1dr3d_3d_ps 585 12.1 5.670 5.673 28.354 28.417 fft_wrap_pw1pw2_150 765 11.0 0.004 0.005 28.178 28.194 pw_gpu_r3dc1d_3d_ps 501 11.9 5.260 5.455 26.161 26.235 grid_collocate_task_list 16 7.0 17.424 17.430 17.424 17.430 cp_fm_cholesky_restore 45 7.0 16.423 17.133 16.423 17.133 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.415 13.437 density_rs2pw 16 7.0 0.002 0.002 11.956 11.960 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.508 10.508 vdW_energy 15 10.0 10.045 10.070 10.045 10.070 mp_alltoall_z22v 1086 14.0 9.523 9.733 9.523 9.733 pw_gpu_ffc 585 13.1 9.446 9.477 9.446 9.477 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.123 9.201 pw_gpu_cff 501 12.9 8.847 8.881 8.847 8.881 xc_vxc_pw_create 15 9.0 0.187 0.189 8.603 8.605 potential_pw2rs 15 10.0 0.007 0.007 7.513 7.537 pw_gpu_sf 585 13.1 7.106 7.134 7.106 7.134 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.133 7.133 pw_gpu_fg 501 12.9 6.715 6.717 6.715 6.717 dbcsr_complete_redistribute 46 8.3 1.908 1.960 6.163 6.258 x_to_yz 585 13.1 1.013 1.021 6.099 6.163 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.815 5.815 yz_to_x 501 12.9 0.845 0.848 5.282 5.434 xc_rho_set_and_dset_create 15 10.0 0.132 0.132 5.103 5.152 build_core_ppnl 1 5.0 5.062 5.077 5.062 5.077 cp_fm_uplo_to_full 30 8.0 3.779 4.975 3.779 4.975 xc_pw_derive 90 11.0 0.001 0.001 4.931 4.965 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=211.446, 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=104.62, 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=27.535, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.424, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.423, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.312, 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 2.023 2.065 167.307 167.307 qs_energies 1 2.0 0.000 0.000 165.156 165.157 ls_scf 1 3.0 0.000 0.000 157.764 157.766 ls_scf_main 1 4.0 0.000 0.001 145.889 145.889 density_matrix_trs4 5 5.0 0.004 0.004 116.151 116.159 dbcsr_multiply_generic 95 6.2 0.167 0.167 100.463 100.483 multiply_cannon 95 7.2 2.299 2.614 70.686 70.702 multiply_cannon_loop 95 8.2 0.175 0.177 59.003 59.095 multiply_cannon_multrec 190 9.2 44.915 44.987 50.290 50.362 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.790 27.797 make_m2s 190 7.2 0.015 0.015 25.442 25.562 make_images 190 8.2 5.663 5.923 24.867 24.984 matrix_ls_to_qs 5 6.0 0.000 0.000 18.441 18.443 dbcsr_complete_redistribute 11 7.5 11.238 11.307 15.727 15.794 matrix_decluster 5 7.0 0.000 0.000 14.342 14.405 arnoldi_extremal 6 6.2 0.000 0.000 12.124 12.125 arnoldi_normal_ev 6 7.2 0.005 0.005 12.124 12.125 build_subspace 12 8.2 0.034 0.034 11.880 11.880 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.378 11.382 rebuild_ks_matrix 6 7.2 0.000 0.000 10.928 10.930 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.928 10.930 make_images_data 190 9.2 0.006 0.006 10.569 10.836 dbcsr_matrix_vector_mult 310 9.0 0.080 0.081 10.718 10.786 build_dftb_coulomb 6 9.2 0.856 0.862 10.604 10.606 hybrid_alltoall_any 201 10.0 6.867 7.159 10.169 10.437 dbcsr_matrix_vector_mult_local 310 10.0 10.184 10.252 10.188 10.256 ls_scf_init_scf 1 4.0 0.000 0.000 10.103 10.103 tb_ewald_overlap 6 10.2 9.346 9.381 9.346 9.381 calculate_norms 380 9.2 8.098 8.099 8.098 8.099 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.039 8.040 dbcsr_finalize 277 7.6 0.092 0.092 7.654 7.740 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.329 7.329 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.289 7.290 dbcsr_merge_all 247 8.6 1.409 1.492 7.023 7.120 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.699 6.725 build_neighbor_lists_sab_tbe 1 5.0 6.509 6.536 6.509 6.536 setup_rec_index_2d 190 8.2 5.290 5.295 5.290 5.295 dbcsr_copy 443 8.0 0.965 0.971 5.076 5.131 dbcsr_special_finalize 285 9.2 0.005 0.005 4.857 4.857 dbcsr_sort_indices 643 10.1 4.688 4.693 4.688 4.693 dbcsr_add_d 130 6.0 0.001 0.001 4.398 4.482 dbcsr_add_anytype 130 7.0 1.916 1.917 4.397 4.481 dbcsr_data_new 3509 9.3 4.066 4.372 4.066 4.372 dbcsr_mm_accdrv_process 8119 10.0 0.495 0.496 4.317 4.318 dbcsr_dot 66 6.3 3.961 3.980 4.250 4.304 mp_waitall_1 2666 10.6 3.687 4.229 3.687 4.229 dbcsr_copy_into_existing 5 8.0 4.098 4.159 4.098 4.159 dbcsr_mm_accdrv_process_sort 8119 11.0 3.822 3.822 3.822 3.822 tree_to_linear_d 11 10.5 3.622 3.635 3.622 3.635 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.163 3.440 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.163 3.440 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.132 3.409 dbcsr_mm_accdrv_init 95 11.2 0.316 0.346 3.131 3.408 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=167.307, 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=83.52599999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.915, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.238, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.184, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.346, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.098, 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 49.529 49.529 lib_test 1 2.0 0.000 0.000 49.509 49.520 dbcsr_run_tests 3 3.0 0.000 0.000 49.508 49.520 test_multiplies_multiproc 3 4.0 0.001 0.001 38.336 38.372 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.715 29.718 multiply_cannon 9 6.0 0.288 0.554 19.558 19.952 multiply_cannon_loop 9 7.0 0.003 0.003 18.100 18.381 multiply_cannon_multrec 18 8.0 9.561 9.799 16.749 17.031 dbcsr_make_random_matrix 9 4.0 7.768 7.790 11.050 11.086 dbcsr_finalize 27 5.7 0.001 0.001 7.524 7.546 dbcsr_merge_all 18 6.5 3.749 3.754 7.402 7.423 dbcsr_mm_accdrv_process 8199 9.0 1.363 1.505 6.989 7.030 dbcsr_redistribute 9 5.0 3.596 3.613 6.031 6.032 make_m2s 18 6.0 0.001 0.001 5.220 5.225 make_images 18 7.0 0.387 0.402 5.183 5.187 dbcsr_mm_accdrv_process_sort 8199 10.0 4.799 4.826 4.799 4.826 make_images_data 18 8.0 0.001 0.001 3.056 3.065 hybrid_alltoall_any 18 9.0 2.511 2.516 3.014 3.022 mp_alltoall_d11v 27 6.0 2.172 2.179 2.172 2.179 tree_to_linear_d 9 7.0 1.869 1.873 1.869 1.873 dbcsr_data_copy_aa2 18 7.5 1.645 1.654 1.645 1.654 dbcsr_data_release 507 7.7 1.423 1.433 1.423 1.433 dbcsr_checksum 6 5.0 1.033 1.045 1.045 1.045 jit_kernel_multiply 5 10.0 0.827 1.039 0.827 1.039 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=49.529, 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=20.056000000000004, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.561, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.768, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.799, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.749, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.596, 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 0.043 0.046 214.898 214.898 qs_mol_dyn_low 1 2.0 0.004 0.004 213.263 213.301 qs_forces 6 3.8 0.001 0.001 129.869 129.869 qs_energies 6 4.8 0.001 0.001 122.384 122.384 scf_env_do_scf 6 5.8 0.000 0.000 115.253 115.253 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 107.960 107.960 velocity_verlet 5 3.0 0.003 0.004 105.343 105.396 rebuild_ks_matrix 119 8.1 0.001 0.001 88.995 88.997 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.021 88.994 88.997 qs_ks_update_qs_env 119 7.3 0.001 0.001 83.935 83.937 fft_wrap_pw1pw2 2059 12.4 0.042 0.044 70.257 70.266 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.300 67.350 qs_vxc_create 119 10.1 0.002 0.002 56.240 56.240 xc_vxc_pw_create 119 11.1 1.567 1.572 56.238 56.238 qmmm_el_coupling 6 3.8 0.000 0.000 44.904 44.904 qmmm_elec_with_gaussian 6 4.8 0.038 0.038 44.898 44.898 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 43.105 43.360 xc_pw_derive 714 13.1 0.009 0.009 39.127 39.166 qmmm_elec_gaussian_low_G 6 6.8 38.019 38.262 38.019 38.262 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.393 10.409 37.641 37.700 qmmm_forces 6 3.8 0.001 0.001 35.384 35.384 qmmm_forces_with_gaussian 6 4.8 0.048 0.049 34.405 34.978 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.899 33.467 pw_gpu_r3dc1d_3d_ps 964 14.0 9.465 9.480 32.562 32.615 xc_rho_set_and_dset_create 119 12.1 2.481 2.487 28.105 28.110 qmmm_forces_gaussian_low_G 6 6.8 27.459 28.046 27.459 28.046 xc_pw_divergence 119 12.1 0.005 0.006 26.182 26.186 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.584 23.818 calculate_rho_elec 119 8.3 1.145 1.147 23.583 23.817 mp_alltoall_z22v 2059 16.4 18.234 18.424 18.234 18.424 density_rs2pw 119 9.3 0.008 0.008 17.274 17.509 sum_up_and_integrate 119 10.1 0.004 0.004 16.385 16.398 integrate_v_rspace 119 11.1 0.022 0.023 16.201 16.212 x_to_yz 1095 15.8 2.215 2.232 12.118 12.187 dbcsr_multiply_generic 2598 12.3 0.102 0.104 11.431 11.603 potential_pw2rs 119 12.1 0.033 0.033 10.446 10.450 yz_to_x 964 15.0 1.712 1.725 10.042 10.132 multiply_cannon 2598 13.3 0.230 0.231 9.738 9.999 multiply_cannon_loop 2598 14.3 0.261 0.265 9.228 9.484 qs_ks_ddapc 119 10.1 0.002 0.002 9.303 9.314 pw_gpu_sf 1095 15.8 8.529 8.535 8.529 8.535 pw_gpu_fg 964 15.0 8.080 8.233 8.080 8.233 init_scf_loop 6 6.8 0.000 0.000 7.290 7.290 qs_scf_new_mos 113 7.2 0.001 0.001 7.247 7.248 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.247 7.247 ot_scf_mini 113 9.2 0.002 0.002 6.957 6.959 multiply_cannon_multrec 5196 15.3 3.233 3.286 6.791 6.858 pw_gpu_ffc 1095 15.8 6.583 6.583 6.583 6.583 grid_integrate_task_list 119 12.1 5.732 5.747 5.732 5.747 xc_functional_eval 238 13.1 0.003 0.003 5.459 5.463 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.441 5.461 qmmm_forces_with_gaussian_LG 6 7.8 5.440 5.461 5.440 5.461 grid_collocate_task_list 119 9.3 5.126 5.128 5.126 5.128 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.086 5.097 qmmm_elec_with_gaussian_LG 6 7.8 5.086 5.097 5.086 5.097 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.091 5.092 pw_gpu_cff 964 15.0 4.907 4.933 4.907 4.933 ot_mini 113 10.2 0.001 0.001 4.799 4.801 init_scf_run 6 5.8 0.000 0.000 4.671 4.671 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.670 4.671 pw_poisson_solve 125 9.9 0.003 0.003 4.652 4.656 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=214.898, 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=111.328, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=38.019, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.459, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.234, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.393, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.465, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 20d66b4aa6c2 ---> 668e567c0c81 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f57d66d45fc1 ---> Removed intermediate container f57d66d45fc1 ---> e36d008484d9 Step 47/47 : ENTRYPOINT [] ---> Running in b25068cabc07 ---> Removed intermediate container b25068cabc07 ---> 45afce0d2671 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 45afce0d2671 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: 2026-08-23 08:19:26+00:00