StartDate: 2026-09-20 00:07:37+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 744416f6d693c4fac0709a6db9b708f57f1b335c CommitTime: 2026-09-19 22:01:13 +0200 CommitAuthor: shaneraphel CommitSubject: Fix FIST dipole and periodic electric-field signs (#6064) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=744416f6d693c4fac0709a6db9b708f57f1b335c 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 430.8MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 9c3d619183d2: Waiting 02cb0e091e33: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> 86bcd13b275b Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4b3f40595567 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 ---> 608e4e6feb30 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 1b07c6bd9e58 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 5bbe76dad3a0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 0ddbcb949fce Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 950b5cf15234 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 57ceb6f5d8ca Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e8f102e0077a Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5de9c1c7ddf7 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> fadce28ceee6 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 770a0a39cda4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> a79078017754 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 9c67038831af Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 204c109218cc Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0880df0dc1c0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 4cdd87b4cf6e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 299e04c5aa50 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fd4d77741611 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> bb3ef35aaacd Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 97b371597d5a Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> e7cf7f8ea57e Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> c26e5368e35a Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 981a27fa9376 Step 34/47 : COPY ./src ./src ---> f9dfcb12e474 Step 35/47 : COPY ./data ./data ---> 13b3110ac938 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 51551c5a4171 Step 37/47 : COPY ./cmake ./cmake ---> 8d9f70f4299e Step 38/47 : COPY ./CMakeLists.txt . ---> 762c71ba720f Step 39/47 : COPY ./CMakePresets.json . ---> c882ee9033b8 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> c36cd00cf649 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 9fd1358556ab ==================== 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 (13.9s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9fd1358556ab ---> a5d9af89e4e3 Step 42/47 : COPY ./benchmarks ./benchmarks ---> fc4391ee2c38 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 734c9e2679ea Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 51e4668cb904 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 4bfbfe28cd4d ============== 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 87 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 0.031 0.032 110.099 110.099 qs_mol_dyn_low 1 2.0 0.005 0.005 109.654 109.657 qs_forces 11 3.9 0.002 0.002 109.601 109.601 qs_energies 11 4.9 0.002 0.002 97.809 97.810 scf_env_do_scf 11 5.9 0.001 0.001 81.824 81.824 velocity_verlet 10 3.0 0.001 0.002 68.591 68.610 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 67.202 67.202 rebuild_ks_matrix 119 8.3 0.001 0.001 28.504 28.509 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 28.503 28.509 dbcsr_multiply_generic 2286 12.5 0.155 0.156 27.894 27.959 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.400 26.406 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.045 23.054 calculate_rho_elec 119 8.7 0.915 0.921 23.045 23.053 qs_scf_new_mos 108 7.5 0.001 0.001 23.011 23.014 qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.010 23.013 ot_scf_mini 108 9.5 0.003 0.003 20.918 20.923 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 17.939 17.993 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.408 15.446 sum_up_and_integrate 119 10.3 0.005 0.005 14.960 15.037 integrate_v_rspace 119 11.3 0.360 0.362 14.855 14.933 init_scf_loop 11 6.9 0.001 0.001 14.560 14.560 multiply_cannon 2286 13.5 0.361 0.369 14.377 14.447 multiply_cannon_loop 2286 14.5 0.281 0.282 13.188 13.210 ot_mini 108 10.5 0.001 0.001 12.031 12.034 make_m2s 4572 13.5 0.048 0.048 11.699 11.752 density_rs2pw 119 9.7 0.009 0.009 11.569 11.670 make_images 4572 14.5 1.225 1.273 11.513 11.566 prepare_preconditioner 11 7.9 0.000 0.000 11.054 11.058 make_preconditioner 11 8.9 0.000 0.000 11.054 11.058 grid_collocate_task_list 119 9.7 10.508 10.572 10.508 10.572 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.932 10.201 pw_gpu_r3dc1d_3d_ps 606 13.1 2.396 2.418 9.224 9.229 pw_gpu_c1dr3d_3d_ps 595 14.2 2.280 2.300 8.685 8.744 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.364 8.524 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.103 8.103 grid_integrate_task_list 119 12.3 7.645 7.724 7.645 7.724 qs_ot_get_derivative 108 11.5 0.002 0.002 7.330 7.332 init_scf_run 11 5.9 0.000 0.000 7.212 7.212 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.211 7.211 make_images_data 4572 15.5 0.061 0.061 6.875 6.916 potential_pw2rs 119 12.3 0.038 0.038 6.848 6.850 hybrid_alltoall_any 4572 16.5 5.008 5.111 6.638 6.680 multiply_cannon_multrec 4572 15.5 2.069 2.082 6.566 6.588 copy_dbcsr_to_fm 153 11.3 0.141 0.143 5.972 5.973 transfer_dbcsr_to_fm 11 10.9 0.027 0.032 5.554 5.556 dbcsr_to_fm_plan_create 11 12.9 4.658 4.742 5.202 5.207 ot_diis_step 108 11.5 0.006 0.006 4.674 4.674 mp_alltoall_z22v 1201 15.6 4.426 4.503 4.426 4.503 build_core_ppl_forces 11 5.9 4.258 4.374 4.258 4.374 mp_waitall_1 64495 16.9 4.041 4.203 4.041 4.203 wfi_extrapolate 11 7.9 0.001 0.001 4.189 4.189 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.118 4.164 dbcsr_mm_accdrv_process 9594 16.2 0.824 0.998 4.087 4.092 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.075 4.081 apply_single 119 13.6 0.001 0.001 4.075 4.081 multiply_cannon_sync_h2d 4572 15.5 4.042 4.064 4.042 4.064 qs_ot_get_p 119 10.4 0.001 0.002 3.754 3.762 calculate_dm_sparse 119 9.5 0.001 0.001 3.597 3.600 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.554 3.554 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.257 3.257 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.845 2.845 jit_kernel_multiply 12 15.7 2.641 2.811 2.641 2.811 transfer_rs2pw 487 10.6 0.009 0.009 2.689 2.807 yz_to_x 606 14.1 0.468 0.474 2.728 2.768 pw_poisson_solve 119 10.3 0.003 0.003 2.730 2.732 qs_create_task_list 11 7.9 0.000 0.000 2.656 2.704 generate_qs_task_list 11 8.9 1.228 1.249 2.655 2.704 x_to_yz 595 15.2 0.497 0.503 2.663 2.689 pw_gpu_fg 606 14.1 2.563 2.568 2.563 2.568 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.522 2.525 calculate_first_density_matrix 1 7.0 0.000 0.000 2.520 2.520 cp_fm_cholesky_invert 11 10.9 2.447 2.447 2.447 2.447 qs_ot_p2m_diag 50 11.0 0.089 0.091 2.408 2.410 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.382 2.384 transfer_rs2pw_140 130 11.5 1.601 1.607 2.235 2.358 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=110.099, 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=77.85400000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.508, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.645, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.008, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.658, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.426, 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 0.032 101.236 101.236 qs_mol_dyn_low 1 2.0 0.005 0.005 100.770 100.773 qs_forces 11 3.9 0.002 0.002 100.719 100.719 qs_energies 11 4.9 0.002 0.002 88.883 88.884 scf_env_do_scf 11 5.9 0.001 0.001 72.218 72.218 velocity_verlet 10 3.0 0.002 0.002 64.499 64.517 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.464 57.464 rebuild_ks_matrix 107 8.3 0.001 0.001 26.183 26.188 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 26.182 26.187 dbcsr_multiply_generic 1966 12.4 0.139 0.139 24.737 24.799 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.947 23.951 qs_scf_new_mos 96 7.5 0.001 0.001 20.036 20.037 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.035 20.036 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.515 18.522 calculate_rho_elec 107 8.7 0.822 0.827 18.514 18.521 ot_scf_mini 96 9.5 0.003 0.003 18.172 18.176 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 16.344 16.393 init_scf_loop 11 6.9 0.001 0.001 14.691 14.691 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 14.082 14.097 sum_up_and_integrate 107 10.3 0.004 0.004 13.974 14.029 integrate_v_rspace 107 11.3 0.328 0.329 13.878 13.932 multiply_cannon 1966 13.4 0.316 0.318 12.853 12.881 multiply_cannon_loop 1966 14.4 0.247 0.248 11.872 11.877 prepare_preconditioner 11 7.9 0.000 0.000 11.212 11.225 make_preconditioner 11 8.9 0.000 0.000 11.212 11.224 density_rs2pw 107 9.7 0.008 0.008 10.514 10.636 ot_mini 96 10.5 0.001 0.001 10.565 10.569 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.007 10.275 make_m2s 3932 13.4 0.043 0.043 10.255 10.260 make_images 3932 14.4 1.068 1.083 10.088 10.094 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.134 9.134 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.412 8.553 pw_gpu_r3dc1d_3d_ps 546 13.1 2.181 2.198 8.405 8.413 pw_gpu_c1dr3d_3d_ps 535 14.2 2.053 2.070 7.912 7.969 grid_integrate_task_list 107 12.3 7.355 7.410 7.355 7.410 grid_collocate_task_list 107 9.7 7.135 7.230 7.135 7.230 init_scf_run 11 5.9 0.000 0.000 6.855 6.855 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.854 6.854 qs_ot_get_derivative 96 11.5 0.002 0.002 6.526 6.527 potential_pw2rs 107 12.3 0.034 0.034 6.194 6.194 multiply_cannon_multrec 3932 15.4 1.830 1.832 6.104 6.110 make_images_data 3932 15.4 0.054 0.054 5.969 5.992 copy_dbcsr_to_fm 147 11.2 0.142 0.144 5.945 5.947 hybrid_alltoall_any 3932 16.4 4.442 4.453 5.758 5.781 transfer_dbcsr_to_fm 11 10.9 0.040 0.051 5.536 5.547 dbcsr_to_fm_plan_create 11 12.9 4.600 4.656 5.159 5.180 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.533 4.691 build_core_ppl_forces 11 5.9 4.290 4.412 4.290 4.412 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.172 4.252 mp_alltoall_z22v 1081 15.6 4.018 4.031 4.018 4.031 ot_diis_step 96 11.5 0.006 0.006 4.015 4.015 wfi_extrapolate 11 7.9 0.001 0.001 3.960 3.960 dbcsr_mm_accdrv_process 8450 16.1 0.955 0.957 3.914 3.914 qs_create_task_list 11 7.9 0.000 0.000 3.595 3.673 generate_qs_task_list 11 8.9 1.512 1.530 3.595 3.673 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.562 3.564 apply_single 107 13.6 0.001 0.001 3.561 3.563 multiply_cannon_sync_h2d 3932 15.4 3.502 3.536 3.502 3.536 mp_waitall_1 55487 16.8 3.443 3.472 3.443 3.472 calculate_dm_sparse 107 9.5 0.001 0.001 3.321 3.324 qs_ot_get_p 107 10.4 0.001 0.001 3.289 3.294 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.273 3.274 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.779 2.780 transfer_rs2pw 439 10.6 0.008 0.008 2.512 2.695 cp_fm_cholesky_invert 11 10.9 2.501 2.501 2.501 2.501 yz_to_x 546 14.1 0.422 0.425 2.473 2.485 pw_poisson_solve 107 10.3 0.003 0.003 2.464 2.465 calculate_first_density_matrix 1 7.0 0.000 0.000 2.441 2.441 x_to_yz 535 15.2 0.452 0.454 2.420 2.425 jit_kernel_multiply 10 15.6 2.395 2.398 2.395 2.398 pw_gpu_fg 546 14.1 2.367 2.391 2.367 2.391 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.306 2.307 transfer_rs2pw_140 118 11.5 1.464 1.476 2.109 2.301 dbcsr_complete_redistribute 306 12.1 0.747 0.796 2.007 2.274 build_core_ppl 11 7.9 2.142 2.198 2.142 2.198 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.168 2.169 qs_ot_p2m_diag 44 11.0 0.079 0.080 2.116 2.117 build_overlap_matrix_low 22 6.9 1.951 1.968 2.052 2.070 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.789 2.060 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=101.236, 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=73.414, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.355, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.135, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.6, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.442, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.29, 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 0.044 0.046 254.358 254.359 qs_mol_dyn_low 1 2.0 0.004 0.005 253.596 253.599 qs_forces 11 3.9 0.002 0.002 253.541 253.541 qs_energies 11 4.9 0.001 0.002 220.214 220.214 velocity_verlet 10 3.0 0.002 0.002 199.848 199.868 scf_env_do_scf 11 5.9 0.001 0.002 198.486 198.487 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 171.308 171.308 rebuild_ks_matrix 117 8.5 0.001 0.001 129.721 129.722 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 129.720 129.721 qs_ks_update_qs_env 120 7.8 0.001 0.001 115.415 115.416 fft_wrap_pw1pw2 2000 12.9 0.046 0.047 73.460 73.561 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 69.628 69.752 qs_vxc_create 117 10.5 0.003 0.003 69.237 69.271 xc_vxc_pw_create 117 11.5 1.520 1.521 69.234 69.268 qs_rho_update_rho_low 117 7.9 0.001 0.001 63.268 63.275 calculate_rho_elec 117 8.9 1.286 1.287 63.267 63.274 sum_up_and_integrate 117 10.5 0.005 0.006 45.622 45.687 integrate_v_rspace 117 11.5 0.227 0.228 45.430 45.494 grid_collocate_task_list 117 9.9 42.713 42.815 42.713 42.815 xc_pw_derive 702 13.5 0.011 0.011 40.671 40.807 xc_rho_set_and_dset_create 117 12.5 0.936 0.946 40.240 40.303 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.623 10.640 39.356 39.375 pw_gpu_r3dc1d_3d_ps 947 14.5 9.536 9.615 34.045 34.165 grid_integrate_task_list 117 12.5 33.797 33.867 33.797 33.867 xc_pw_divergence 117 12.5 0.006 0.006 27.080 27.164 init_scf_loop 14 6.8 0.001 0.001 27.128 27.129 dbcsr_multiply_generic 2035 12.5 0.149 0.151 19.431 19.510 density_rs2pw 117 9.9 0.010 0.010 19.221 19.328 mp_alltoall_z22v 2000 16.9 19.223 19.272 19.223 19.272 xc_functional_eval 117 13.5 0.002 0.002 18.238 18.316 pbe_lda_eval 117 14.5 18.236 18.314 18.236 18.314 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.895 18.215 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.102 15.102 qs_scf_new_mos 106 7.8 0.001 0.001 14.326 14.327 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.325 14.327 ot_scf_mini 106 9.8 0.003 0.003 12.868 12.871 x_to_yz 1053 16.2 2.463 2.466 12.715 12.732 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.947 11.947 potential_pw2rs 117 12.5 0.059 0.059 11.405 11.409 prepare_preconditioner 14 7.8 0.000 0.000 10.982 10.984 make_preconditioner 14 8.8 0.000 0.000 10.982 10.984 yz_to_x 947 15.5 1.794 1.797 10.764 10.790 multiply_cannon 2035 13.5 0.316 0.324 10.153 10.174 build_core_ppl_forces 11 5.9 9.110 9.397 9.110 9.397 init_scf_run 11 5.9 0.000 0.000 9.285 9.285 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.284 9.284 pw_gpu_sf 1053 16.2 9.143 9.150 9.143 9.150 multiply_cannon_loop 2035 14.5 0.253 0.254 9.115 9.123 pw_gpu_fg 947 15.5 8.750 8.765 8.750 8.765 ot_mini 106 10.8 0.001 0.001 7.796 7.797 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.708 7.750 make_m2s 4070 13.5 0.045 0.045 7.674 7.677 make_images 4070 14.5 1.016 1.019 7.488 7.493 wfi_extrapolate 11 7.9 0.002 0.002 7.196 7.196 pw_gpu_ffc 1053 16.2 6.855 6.902 6.855 6.902 make_full_inverse_cholesky 14 9.8 0.000 0.000 5.932 6.085 build_overlap_matrix_low 22 6.9 5.642 5.666 5.725 5.750 build_kinetic_matrix_low 22 6.9 5.436 5.449 5.527 5.540 pw_gpu_cff 947 15.5 4.931 4.932 4.931 4.932 qs_ot_get_derivative 106 11.8 0.002 0.002 4.819 4.820 pw_poisson_solve 117 10.5 0.003 0.003 4.678 4.684 transfer_rs2pw 479 10.8 0.009 0.010 4.383 4.532 multiply_cannon_multrec 4070 15.5 1.864 1.895 4.499 4.519 make_full_single_inverse 14 9.8 0.002 0.002 4.444 4.445 make_images_data 4070 15.5 0.057 0.058 4.016 4.023 pw_derive 1053 13.8 3.989 3.994 3.989 3.994 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.874 3.892 transfer_rs2pw_200 128 11.7 2.628 2.652 3.646 3.800 hybrid_alltoall_any 4070 16.5 2.791 2.796 3.783 3.789 copy_dbcsr_to_fm 143 10.8 0.089 0.090 3.774 3.782 mp_waitall_1 57459 16.9 3.529 3.576 3.529 3.576 build_core_ppl 11 7.9 3.488 3.543 3.488 3.543 transfer_dbcsr_to_fm 14 10.8 0.004 0.005 3.402 3.404 dbcsr_to_fm_plan_create 14 12.8 2.863 2.914 3.212 3.214 transfer_pw2rs 479 13.4 0.006 0.006 3.151 3.155 ot_diis_step 106 11.8 0.005 0.005 2.954 2.954 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.787 2.840 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.742 2.743 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.704 2.705 pw_copy 1755 13.0 2.616 2.626 2.616 2.626 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.562 2.566 apply_single 120 13.8 0.001 0.001 2.562 2.566 multiply_cannon_sync_h2d 4070 15.5 2.444 2.559 2.444 2.559 qs_create_task_list 11 7.9 0.000 0.000 2.533 2.555 generate_qs_task_list 11 8.9 1.415 1.426 2.533 2.555 gev_build_subspace 23 11.5 0.011 0.011 2.530 2.530 transfer_pw2rs_200 128 14.1 1.606 1.627 2.525 2.529 dbcsr_mm_accdrv_process 9388 16.2 0.492 0.650 2.355 2.362 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.329 2.351 2.335 2.357 calculate_dm_sparse 117 9.7 0.001 0.001 2.212 2.217 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.133 2.135 pw_poisson_set 118 11.5 0.005 0.005 2.074 2.081 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.992 1.994 pw_integral_ab_c1d_c1d_gs 117 11.5 1.857 1.858 1.871 1.873 qs_ot_get_p 120 10.5 0.001 0.001 1.818 1.822 pw_axpy 1170 12.0 1.568 1.578 1.568 1.578 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.565 1.566 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.547 1.549 dbcsr_complete_redistribute 309 11.8 0.560 0.573 1.388 1.541 jit_kernel_multiply 13 15.1 1.336 1.490 1.336 1.490 dbcsr_merge_single_wm 4070 16.5 0.139 0.141 1.430 1.431 cp_fm_cholesky_invert 14 10.8 1.417 1.417 1.417 1.417 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.313 1.394 mp_sendrecv_dv 479 12.8 1.247 1.376 1.247 1.376 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.180 1.335 calculate_rho_core 11 7.9 0.172 0.172 1.288 1.329 dbcsr_dot 1125 12.2 1.197 1.201 1.269 1.278 calculate_first_density_matrix 1 7.0 0.000 0.000 1.255 1.255 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.998 0.999 dbcsr_sort_data 4070 17.5 0.994 0.997 0.994 0.997 mp_sum_d 3821 11.6 0.565 0.879 0.565 0.879 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.862 0.863 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.854 0.854 build_core_ppnl_forces 11 5.9 0.837 0.838 0.837 0.838 dbcsr_copy 7812 13.3 0.202 0.203 0.825 0.830 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.794 0.796 calculate_ptrace_kp 234 9.5 0.001 0.001 0.793 0.795 grid_create_task_list 11 9.9 0.774 0.776 0.774 0.776 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.607 0.757 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.728 0.745 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.725 0.725 cp_fm_cholesky_decompose 28 10.5 0.692 0.694 0.692 0.694 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.694 0.694 cp_fm_diag_elpa_base 19 14.0 0.683 0.686 0.693 0.693 calculate_ecore_overlap 22 5.9 0.002 0.002 0.347 0.691 qs_init_subsys 1 2.0 0.001 0.001 0.672 0.672 qs_env_setup 1 3.0 0.000 0.000 0.664 0.665 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.663 0.664 pw_env_rebuild 1 5.0 0.000 0.000 0.663 0.664 dbcsr_finalize 4471 13.9 0.062 0.062 0.653 0.661 make_images_pack 4070 15.5 0.638 0.640 0.653 0.655 pw_grid_setup 4 6.0 0.000 0.000 0.636 0.637 pw_grid_setup_internal 4 7.0 0.008 0.008 0.625 0.626 cp_fm_uplo_to_full 47 13.4 0.453 0.611 0.453 0.611 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.579 0.579 make_basis_sm 14 9.3 0.001 0.001 0.575 0.576 transfer_rs2pw_70 117 11.9 0.392 0.395 0.570 0.575 dbcsr_copy_into_existing 22 7.9 0.563 0.569 0.563 0.570 dbcsr_merge_all 4084 15.1 0.188 0.190 0.556 0.563 acc_transpose_blocks 4070 15.5 0.023 0.023 0.553 0.562 dbcsr_mm_accdrv_process_sort 9388 17.2 0.527 0.531 0.527 0.531 pw_zero 585 13.0 0.523 0.525 0.523 0.525 mp_alltoall_d11v 1442 13.8 0.494 0.506 0.494 0.506 pw_grid_sort 4 8.0 0.369 0.371 0.500 0.502 transfer_pw2rs_70 117 14.5 0.315 0.316 0.485 0.486 dbcsr_sort_indices 10772 16.5 0.447 0.447 0.447 0.447 mp_sum_l 6134 13.5 0.392 0.446 0.392 0.446 parallel_gemm_fm_cosma 96 8.9 0.434 0.436 0.434 0.436 ot_scf_init 14 7.8 0.002 0.002 0.416 0.419 reorthogonalize_vectors 10 9.0 0.000 0.000 0.408 0.408 compute_matrix_w 11 5.9 0.000 0.000 0.407 0.408 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.407 0.408 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.228 0.228 0.353 0.353 mp_alltoall_i22 476 13.8 0.197 0.347 0.197 0.347 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.338 0.338 dbcsr_add_d 1795 13.1 0.003 0.003 0.329 0.331 integrate_v_core_rspace 11 7.9 0.069 0.070 0.324 0.331 distribute_tasks 11 9.9 0.327 0.330 0.327 0.330 dbcsr_add_anytype 1795 14.1 0.173 0.176 0.325 0.327 setup_rec_index_2d 4070 14.5 0.293 0.300 0.293 0.300 pw_scale 468 12.0 0.294 0.295 0.294 0.295 mp_alltoall_i 14 13.8 0.247 0.292 0.247 0.292 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.271 0.283 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.279 0.283 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.023 0.274 0.278 acc_transpose_blocks_kernels 4070 16.5 0.054 0.055 0.261 0.273 dbcsr_make_untransposed_blocks 2481 13.4 0.243 0.244 0.254 0.255 dbcsr_mm_sched_finalize 2035 18.5 0.247 0.250 0.252 0.255 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=254.358, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=129.76600000000002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.713, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.797, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.223, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.236, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.623, 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 0.201 0.204 1053.052 1053.052 qs_mol_dyn_low 1 2.0 0.004 0.004 1050.637 1050.641 qs_forces 11 3.9 0.002 0.002 1050.585 1050.585 qs_energies 11 4.9 0.002 0.002 945.756 945.757 scf_env_do_scf 11 5.9 0.001 0.002 905.594 905.594 velocity_verlet 10 3.0 0.002 0.002 837.719 837.737 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 812.033 812.033 rebuild_ks_matrix 117 8.5 0.001 0.001 756.931 756.937 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 756.930 756.936 qs_ks_update_qs_env 119 7.8 0.002 0.002 667.299 667.304 qs_vxc_create 117 10.5 0.003 0.003 508.217 508.230 xc_vxc_pw_create 117 11.5 4.803 4.805 508.214 508.227 fft_wrap_pw1pw2 3053 12.6 0.073 0.075 455.286 457.286 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 436.459 438.361 xc_rho_set_and_dset_create 117 12.5 6.125 6.135 374.053 376.207 xc_functional_eval 234 13.5 0.004 0.004 266.579 268.718 libxc_spin_unpolarized_eval 234 14.5 266.569 268.708 266.575 268.714 qs_rho_update_rho_low 117 7.9 0.001 0.001 235.240 235.242 calculate_rho_elec 234 8.9 7.065 7.068 235.239 235.241 pw_gpu_r3dc1d_3d_ps 1532 14.1 125.928 126.166 226.909 228.847 pw_gpu_c1dr3d_3d_ps 1521 15.1 124.226 124.603 228.283 228.347 xc_pw_derive 702 13.5 0.013 0.013 194.974 196.907 sum_up_and_integrate 117 10.5 0.008 0.008 193.089 193.201 integrate_v_rspace 234 11.5 0.449 0.451 192.238 192.350 density_rs2pw 234 9.9 0.022 0.023 172.565 172.817 xc_pw_divergence 117 12.5 0.007 0.007 128.058 130.070 potential_pw2rs 234 12.5 0.290 0.292 101.540 101.597 init_scf_loop 13 6.8 0.001 0.001 93.508 93.508 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 90.424 90.424 grid_integrate_task_list 234 12.5 90.248 90.418 90.248 90.418 mp_alltoall_z22v 3053 16.6 76.104 78.749 76.104 78.749 grid_collocate_task_list 234 9.9 55.430 55.734 55.430 55.734 yz_to_x 1532 15.1 7.557 7.562 47.162 49.401 x_to_yz 1521 16.1 9.034 9.036 45.534 45.946 transfer_rs2pw 947 10.9 0.020 0.021 36.668 37.033 pw_gpu_fg 1532 15.1 35.218 35.299 35.218 35.299 pw_gpu_sf 1521 16.1 34.725 34.729 34.725 34.729 transfer_rs2pw_400 245 11.8 26.158 26.453 32.083 32.401 transfer_pw2rs 947 13.5 0.016 0.017 30.263 30.273 transfer_pw2rs_400 245 14.3 21.458 21.761 26.918 26.952 init_scf_run 11 5.9 0.000 0.000 25.542 25.542 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.542 25.542 pw_gpu_ffc 1521 16.1 23.771 23.796 23.771 23.796 wfi_extrapolate 11 7.9 0.001 0.002 21.831 21.831 dbcsr_multiply_generic 2100 12.6 0.153 0.156 19.959 20.083 pw_gpu_cff 1532 15.1 18.443 18.459 18.443 18.459 pw_poisson_solve 117 10.5 0.004 0.004 17.511 17.514 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.834 14.932 qs_scf_new_mos 106 7.8 0.001 0.001 14.550 14.558 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.549 14.557 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.237 14.394 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.117 14.118 ot_scf_mini 106 9.8 0.003 0.003 13.060 13.064 pw_derive 1053 13.8 11.946 11.957 11.946 11.957 prepare_preconditioner 13 7.8 0.000 0.000 10.369 10.380 make_preconditioner 13 8.8 0.000 0.000 10.369 10.380 multiply_cannon 2100 13.6 0.324 0.326 10.185 10.195 mp_waitall_1 59747 17.0 9.043 9.270 9.043 9.270 multiply_cannon_loop 2100 14.6 0.259 0.259 9.132 9.138 pw_copy 2223 13.1 8.962 8.962 8.962 8.962 pw_integral_ab_c1d_c1d_gs 117 11.5 8.382 8.479 8.646 8.646 ot_mini 106 10.8 0.001 0.001 7.897 7.902 mp_sendrecv_dv 947 12.9 7.182 7.828 7.182 7.828 make_m2s 4200 13.6 0.045 0.045 7.626 7.634 make_images 4200 14.6 1.028 1.038 7.441 7.451 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.330 7.389 build_core_ppl_forces 11 5.9 6.580 6.716 6.580 6.716 pw_poisson_set 118 11.5 0.007 0.007 6.571 6.573 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.408 6.473 pw_axpy 1638 11.7 5.803 5.814 5.803 5.814 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.545 5.686 calculate_rho_core 11 7.9 0.461 0.462 5.248 5.316 build_overlap_matrix_low 22 6.9 4.895 4.905 4.974 4.985 qs_ot_get_derivative 106 11.8 0.002 0.002 4.912 4.916 build_kinetic_matrix_low 22 6.9 4.702 4.709 4.789 4.795 multiply_cannon_multrec 4200 15.6 1.902 1.910 4.515 4.526 make_full_single_inverse 13 9.8 0.002 0.002 4.219 4.220 make_images_data 4200 15.6 0.059 0.059 3.964 3.976 transfer_rs2pw_140 234 11.9 2.853 2.870 3.868 3.926 hybrid_alltoall_any 4200 16.6 2.741 2.746 3.728 3.742 copy_dbcsr_to_fm 138 10.8 0.085 0.091 3.551 3.560 transfer_dbcsr_to_fm 13 10.8 0.010 0.018 3.190 3.193 dbcsr_to_fm_plan_create 13 12.8 2.581 2.645 2.984 2.990 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.975 2.977 ot_diis_step 106 11.8 0.006 0.006 2.963 2.963 build_core_ppl 11 7.9 2.721 2.784 2.721 2.784 transfer_pw2rs_140 234 14.5 1.707 1.711 2.699 2.722 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.650 2.653 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.036 2.607 2.608 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.530 2.532 apply_single 119 13.8 0.001 0.001 2.530 2.531 multiply_cannon_sync_h2d 4200 15.6 2.457 2.521 2.457 2.521 gev_build_subspace 22 11.5 0.011 0.011 2.442 2.442 dbcsr_mm_accdrv_process 9484 16.3 0.495 0.645 2.335 2.337 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.279 2.283 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.240 2.243 2.246 2.249 calculate_dm_sparse 117 9.7 0.001 0.001 2.222 2.226 qs_init_subsys 1 2.0 0.001 0.001 2.122 2.122 qs_env_setup 1 3.0 0.000 0.000 2.114 2.115 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.113 2.114 pw_env_rebuild 1 5.0 0.000 0.000 2.113 2.114 pw_zero 702 12.6 2.106 2.106 2.106 2.106 pw_grid_setup 4 6.0 0.000 0.000 2.046 2.047 pw_grid_setup_internal 4 7.0 0.020 0.020 2.012 2.013 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.945 1.945 qs_ot_get_p 119 10.6 0.001 0.001 1.876 1.877 qs_create_task_list 11 7.9 0.000 0.000 1.845 1.853 generate_qs_task_list 11 8.9 0.951 0.961 1.844 1.853 pw_grid_sort 4 8.0 1.222 1.228 1.662 1.671 mp_sum_d 3883 11.6 1.147 1.608 1.147 1.608 dbcsr_special_finalize 6300 15.6 0.036 0.038 1.527 1.528 dbcsr_complete_redistribute 299 11.7 0.565 0.585 1.391 1.525 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.517 1.519 jit_kernel_multiply 13 15.1 1.304 1.454 1.304 1.454 dbcsr_merge_single_wm 4200 16.6 0.135 0.137 1.406 1.407 integrate_v_core_rspace 11 7.9 0.160 0.160 1.370 1.373 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.300 1.357 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.183 1.322 cp_fm_cholesky_invert 13 10.8 1.318 1.318 1.318 1.318 dbcsr_dot 1134 12.2 1.197 1.204 1.275 1.282 calculate_first_density_matrix 1 7.0 0.000 0.000 1.211 1.211 pw_scale 585 11.9 1.070 1.070 1.070 1.070 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1053.052, 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=369.97699999999986, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=266.569, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=125.928, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=124.226, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=90.248, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.104, 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 0.027 0.029 91.576 91.576 qs_energies 1 2.0 0.001 0.001 90.123 90.123 scf_env_do_scf 1 3.0 0.000 0.000 89.065 89.065 scf_env_do_scf_inner_loop 10 4.0 0.004 0.005 89.065 89.065 qs_scf_new_mos_kp 10 5.0 0.000 0.000 86.468 86.537 do_general_diag_kp 10 6.0 34.429 34.488 86.468 86.537 cp_cfm_geeig_local 14984 7.0 32.197 32.328 32.197 32.328 kpoint_density_transform 10 7.0 0.014 0.014 17.781 17.811 kpoint_density_transform_group 10 8.0 0.156 0.162 17.733 17.733 kp_density_fft 10 9.0 2.109 2.119 14.103 14.104 k_grid_to_cell_fft 910 10.0 2.822 2.866 9.919 10.058 fft3d_s 28881 11.0 7.072 7.167 7.098 7.193 mp_alltoall_z11v 910 10.0 2.076 2.225 2.076 2.225 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.907 1.976 rebuild_ks_matrix 10 6.0 0.000 0.000 1.767 1.836 qs_ks_build_kohn_sham_matrix 10 7.0 0.008 0.008 1.767 1.836 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=91.576, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.946999999999989, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=34.429, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=32.197, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=7.072, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.822, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.109, 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 0.022 105.198 105.198 qs_energies 1 2.0 0.000 0.000 104.864 104.865 mp2_main 1 3.0 0.000 0.000 97.739 97.740 mp2_gpw_main 1 4.0 0.000 0.000 95.975 95.976 rpa_ri_compute_en 1 5.0 0.000 0.000 87.848 87.849 rpa_num_int 1 6.0 0.001 0.001 87.839 87.840 dbt_total 2336 9.6 0.021 0.021 70.247 70.247 compute_mat_P_omega 1 7.0 0.002 0.002 69.982 69.982 compute_mat_P_omega_contract 10 8.0 5.379 5.455 69.614 69.630 dbt_contract 787 11.0 0.048 0.048 46.525 46.527 dbt_tas_total 1149 12.2 0.143 0.144 36.332 36.332 dbt_tas_multiply 807 12.1 0.003 0.004 35.632 35.634 dbt_tas_dbm 807 14.1 0.006 0.006 28.008 28.008 dbm_multiply 807 16.1 26.694 26.953 26.694 26.953 compute_mat_P_omega_calc_M_occ 250 9.0 5.359 5.424 24.376 24.376 dbt_copy 1107 10.7 0.066 0.067 24.083 24.175 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.160 18.480 dbt_reshape 594 11.8 6.620 6.761 16.117 16.161 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.430 15.430 compute_QP_energies 1 7.0 0.000 0.000 12.190 12.190 compute_self_energy_cubic_gw 1 8.0 0.123 0.124 12.190 12.190 dbt_tas_reserve_blocks_index 3266 14.3 0.673 0.684 10.441 10.697 dbm_reserve_blocks 3634 15.3 10.058 10.304 10.058 10.304 dbt_crop 1042 12.0 6.637 6.691 8.911 8.986 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.930 8.930 dbt_reserve_blocks_index 2347 13.0 0.319 0.319 8.647 8.893 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.447 8.669 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.116 8.116 mp_waitall_2 2656 15.9 7.670 7.690 7.670 7.690 dbt_tas_mm_2 251 15.0 0.003 0.003 7.617 7.617 dbt_communicate_buffer 594 12.8 0.012 0.013 6.980 7.003 scf_env_do_scf 1 3.0 0.000 0.000 6.547 6.547 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.546 6.546 contract_cubic_gw 21 9.0 0.000 0.000 5.768 5.768 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.487 5.487 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.379 5.388 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.613 4.661 multiply_cannon 30 9.1 0.006 0.006 4.420 4.465 dbt_tas_copy 511 11.5 2.522 2.536 4.453 4.459 multiply_cannon_loop 30 10.1 0.004 0.004 4.365 4.411 multiply_cannon_multrec 60 11.1 0.246 0.249 3.805 3.826 get_2c_integrals 1 6.0 0.000 0.000 3.633 3.633 qs_scf_new_mos 17 5.0 0.001 0.001 3.526 3.566 dbcsr_mm_accdrv_process 328 12.3 0.392 0.761 3.275 3.290 jit_kernel_multiply 17 11.4 2.876 3.231 2.876 3.231 compute_2c_integrals 1 7.0 0.000 0.000 2.877 2.877 trace_sigma_gw 21 9.0 0.376 0.392 2.766 2.766 mp_sync 8688 11.6 2.447 2.586 2.447 2.586 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.519 2.525 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.492 2.493 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.461 2.461 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.221 0.222 2.312 2.458 rebuild_ks_matrix 17 6.0 0.000 0.000 2.454 2.454 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.377 2.379 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.347 2.359 dbm_copy 1614 15.1 2.342 2.342 2.342 2.342 build_3c_integrals 5 6.0 1.522 1.559 2.163 2.308 fill_fm_L_from_L_loc_non_block 1 9.0 2.251 2.262 2.251 2.262 dbt_split_copyback 70 10.6 0.871 0.874 2.185 2.201 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.198, 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=47.51899999999999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.694, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.058, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.67, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.637, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.62, 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 0.028 0.031 202.810 202.810 qs_forces 1 2.0 0.000 0.000 202.333 202.333 rebuild_ks_matrix 7 6.6 0.000 0.000 198.170 198.171 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 198.170 198.171 hfx_ks_matrix 7 8.6 0.000 0.000 194.133 194.135 dbt_total 849 11.0 0.009 0.009 143.962 143.962 hfx_ri_update_ks 7 9.6 0.000 0.000 108.973 108.973 hfx_ri_update_ks_Pmat 7 10.6 22.628 22.783 108.968 108.968 qs_energies 1 3.0 0.000 0.000 104.346 104.346 scf_env_do_scf 1 4.0 0.000 0.000 102.366 102.366 qs_ks_update_qs_env 8 6.0 0.000 0.000 100.228 100.228 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.950 97.950 hfx_ri_update_forces 1 7.0 1.081 1.083 85.158 85.160 dbt_contract 207 12.4 0.051 0.052 81.807 81.808 dbt_tas_total 369 13.4 0.080 0.082 67.659 67.659 dbt_tas_multiply 216 13.5 0.001 0.001 64.654 64.655 dbt_copy 423 11.8 0.044 0.045 57.148 57.247 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.239 55.239 dbt_tas_dbm 216 15.5 0.002 0.002 50.268 50.268 hfx_ri_forces_Pmat_3c 1 8.0 3.737 3.747 49.459 49.584 dbm_multiply 216 17.5 47.273 47.487 47.273 47.487 init_scf_loop 2 5.0 0.000 0.000 47.125 47.125 dbt_reshape 175 13.2 19.138 19.340 43.537 43.718 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.307 30.307 precalc_derivatives 1 8.0 1.991 1.992 29.064 29.065 mp_waitall_2 1022 16.5 22.825 23.078 22.825 23.078 dbt_tas_mm_2 91 16.5 0.001 0.001 20.741 20.741 dbt_communicate_buffer 175 14.2 0.005 0.005 18.682 18.908 dbt_tas_reserve_blocks_index 1323 15.4 1.738 1.739 18.162 18.246 dbm_reserve_blocks 1491 16.3 17.073 17.162 17.073 17.162 dbt_crop 372 13.7 13.242 13.286 17.038 17.161 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.826 16.826 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.777 16.104 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.682 15.682 build_3c_derivatives 3 9.0 2.383 2.417 15.299 15.299 dbt_reserve_blocks_index 889 14.5 0.623 0.626 14.671 14.691 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.504 14.504 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.388 14.415 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.157 11.258 dbt_tas_copy 248 12.5 4.272 4.281 8.139 8.210 mp_sync 2901 12.8 6.785 7.267 6.785 7.267 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.409 5.409 dbt_tas_replicate 168 15.1 2.456 2.488 5.369 5.379 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 4.666 4.668 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.721 1.743 4.503 4.525 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.163 4.190 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=202.81, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=73.87299999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.273, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.825, 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=22.628, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.138, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.073, 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 0.014 105.899 105.899 qs_energies 1 2.0 0.000 0.000 105.701 105.702 mp2_main 1 3.0 0.000 0.000 96.942 96.942 mp2_gpw_main 1 4.0 0.001 0.001 96.361 96.361 mp2_ri_gpw_compute_in 1 5.0 0.572 0.574 51.797 51.815 mp2_ri_gpw_compute_en 1 5.0 0.095 0.096 44.499 44.516 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.181 43.197 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.934 12.975 41.784 41.785 dbcsr_multiply_generic 2666 8.0 0.160 0.161 22.603 22.808 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.653 21.858 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.736 0.738 16.530 16.592 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.130 16.346 local_gemm 1040 8.0 15.794 15.857 15.794 15.857 make_m2s 5332 9.0 0.057 0.057 12.722 12.921 make_images 5332 10.0 2.185 2.195 12.536 12.734 multiply_cannon 2666 9.0 0.412 0.417 9.193 9.598 make_images_data 5332 11.0 0.074 0.074 8.629 8.812 hybrid_alltoall_any 5332 12.0 8.422 8.603 8.449 8.629 multiply_cannon_loop 2666 10.0 0.201 0.201 8.053 8.464 get_2c_integrals 1 6.0 0.005 0.005 8.042 8.043 integrate_v_rspace 1338 8.0 1.061 1.067 7.894 7.981 fft_wrap_pw1pw2 26668 10.4 0.148 0.152 7.841 7.904 scf_env_do_scf 1 3.0 0.000 0.000 7.791 7.792 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.791 7.792 compute_2c_integrals 1 7.0 0.008 0.008 7.428 7.429 compute_2c_integrals_loop_lm 1 8.0 0.022 0.023 7.233 7.251 mp2_eri_2c_integrate_gpw 1 9.0 2.138 2.151 7.210 7.229 collocate_function 1328 8.0 5.149 5.208 7.044 7.178 qs_scf_new_mos 10 5.0 0.000 0.000 6.097 6.102 mp2_ri_gpw_compute_en_comm 221 7.0 1.056 1.061 5.965 6.044 grid_integrate_task_list 1338 9.0 5.475 5.560 5.475 5.560 mp2_ri_gpw_compute_en_ener 1040 7.0 5.204 5.263 5.204 5.263 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.629 3.642 5.144 5.149 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.353 4.416 multiply_cannon_multrec 2676 11.0 1.938 2.120 4.086 4.247 mp_sendrecv_dm3 442 8.0 3.878 3.958 3.878 3.958 pw_gpu_r3dc1d_3d 13282 12.2 3.802 3.860 3.802 3.860 copy_dbcsr_to_fm 1351 8.0 0.089 0.090 3.496 3.507 eigensolver 11 5.8 0.001 0.002 3.424 3.427 potential_pw2rs 2666 10.0 0.104 0.104 2.860 2.880 pw_gpu_c1dr3d_3d 13280 12.7 2.775 2.783 2.775 2.783 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.711 2.712 cp_fm_diag_elpa_base 11 7.8 2.626 2.644 2.710 2.710 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.020 2.522 2.525 collocate_single_gaussian 1328 10.0 0.098 0.099 2.411 2.413 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.313 2.345 replicate_iaK_2intgroup 1 6.0 2.148 2.167 2.292 2.313 fill_local_i_aL 884 7.5 2.182 2.188 2.182 2.188 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.899, 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=58.07, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.794, 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=12.934, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.422, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.475, 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=5.204, 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 0.083 0.084 198.503 198.503 qs_energies 1 2.0 0.000 0.000 197.355 197.356 scf_env_do_scf 1 3.0 0.000 0.000 183.019 183.019 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 183.019 183.019 qs_ks_update_qs_env 15 5.0 0.000 0.000 85.001 85.045 rebuild_ks_matrix 15 6.0 0.000 0.000 84.795 84.840 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 84.795 84.840 qs_scf_new_mos 15 5.0 0.172 0.172 66.125 66.185 fft_wrap_pw1pw2 1056 10.6 0.028 0.028 53.326 53.369 eigensolver 15 6.0 0.002 0.002 47.153 47.233 sum_up_and_integrate 15 8.0 0.001 0.001 41.846 41.903 integrate_v_rspace 15 9.0 0.046 0.046 41.820 41.877 qs_vxc_create 15 8.0 0.099 0.112 41.449 41.464 grid_integrate_task_list 15 10.0 34.338 34.382 34.338 34.382 calculate_dispersion_nonloc 15 9.0 1.287 1.333 32.740 32.740 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.342 29.343 calculate_rho_elec 16 6.0 0.188 0.188 29.342 29.343 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.999 29.005 cp_fm_diag_elpa_base 15 8.0 27.211 27.784 28.994 28.994 fft_wrap_pw1pw2_150 735 11.8 0.005 0.005 27.399 27.448 pw_gpu_c1dr3d_3d_ps 555 12.6 5.491 5.535 27.320 27.363 pw_gpu_r3dc1d_3d_ps 501 12.5 5.307 5.353 25.972 26.058 grid_collocate_task_list 16 7.0 17.432 17.453 17.432 17.453 cp_fm_cholesky_restore 45 7.0 16.284 17.013 16.284 17.013 copy_dbcsr_to_fm 16 5.9 0.495 0.510 16.186 16.241 dbcsr_to_fm_plan_create 16 6.9 13.761 14.058 15.296 15.340 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.314 13.317 vdW_theta_forward 15 10.0 0.582 0.587 12.296 12.350 density_rs2pw 16 7.0 0.002 0.002 11.716 11.739 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.401 10.401 vdW_theta_inverse 15 10.0 0.421 0.422 9.886 9.889 pw_gpu_ffc 555 13.6 9.159 9.233 9.159 9.233 mp_alltoall_z22v 1056 14.6 9.026 9.214 9.026 9.214 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.067 9.114 pw_gpu_cff 501 13.5 8.675 8.692 8.675 8.692 xc_vxc_pw_create 15 9.0 0.188 0.189 8.610 8.612 potential_pw2rs 15 10.0 0.007 0.007 7.436 7.448 pw_gpu_fg 501 13.5 6.889 6.920 6.889 6.920 pw_gpu_sf 555 13.6 6.854 6.858 6.854 6.858 x_to_yz 555 13.6 0.949 0.950 5.783 5.853 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.689 5.692 yz_to_x 501 13.5 0.851 0.853 5.044 5.164 build_core_ppnl 1 5.0 5.028 5.053 5.028 5.053 xc_pw_derive 90 11.0 0.001 0.001 5.023 5.034 xc_rho_set_and_dset_create 15 10.0 0.130 0.134 5.011 5.020 cp_fm_uplo_to_full 30 8.0 3.649 4.865 3.649 4.865 gspace_mixing 14 5.0 0.133 0.133 4.164 4.164 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=198.503, 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=89.47699999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.338, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.211, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.432, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.284, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.761, 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 2.097 2.119 165.878 165.878 qs_energies 1 2.0 0.000 0.000 163.656 163.657 ls_scf 1 3.0 0.000 0.000 155.972 155.975 ls_scf_main 1 4.0 0.001 0.001 144.388 144.388 density_matrix_trs4 5 5.0 0.004 0.004 114.539 114.547 dbcsr_multiply_generic 95 6.2 0.166 0.168 98.883 98.926 multiply_cannon 95 7.2 1.998 2.127 69.793 69.884 multiply_cannon_loop 95 8.2 0.175 0.175 58.395 58.448 multiply_cannon_multrec 190 9.2 44.632 44.771 50.046 50.150 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.863 27.870 make_m2s 190 7.2 0.016 0.016 24.730 24.746 make_images 190 8.2 5.615 5.736 24.172 24.191 matrix_ls_to_qs 5 6.0 0.000 0.000 18.417 18.430 dbcsr_complete_redistribute 11 7.5 11.285 11.301 15.749 15.755 matrix_decluster 5 7.0 0.000 0.000 14.352 14.359 arnoldi_extremal 6 6.2 0.000 0.000 11.940 11.940 arnoldi_normal_ev 6 7.2 0.005 0.005 11.939 11.940 build_subspace 12 8.2 0.034 0.035 11.706 11.706 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.258 11.279 rebuild_ks_matrix 6 7.2 0.000 0.000 10.809 10.812 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.809 10.812 dbcsr_matrix_vector_mult 310 9.0 0.078 0.078 10.537 10.622 build_dftb_coulomb 6 9.2 0.840 0.844 10.496 10.499 dbcsr_matrix_vector_mult_local 310 10.0 9.997 10.081 10.002 10.086 make_images_data 190 9.2 0.007 0.007 9.821 9.909 ls_scf_init_scf 1 4.0 0.000 0.000 9.847 9.848 hybrid_alltoall_any 201 10.0 6.698 6.764 9.436 9.517 tb_ewald_overlap 6 10.2 9.318 9.475 9.318 9.475 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.001 8.003 dbcsr_finalize 277 7.6 0.111 0.115 7.829 7.910 calculate_norms 380 9.2 7.623 7.630 7.623 7.630 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.619 7.620 dbcsr_merge_all 247 8.6 1.566 1.707 7.163 7.256 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.233 7.233 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.922 7.018 build_neighbor_lists_sab_tbe 1 5.0 6.721 6.805 6.721 6.805 setup_rec_index_2d 190 8.2 5.041 5.051 5.041 5.051 dbcsr_copy 443 8.0 0.924 0.977 5.000 5.047 dbcsr_special_finalize 285 9.2 0.005 0.005 4.940 4.943 dbcsr_sort_indices 643 10.1 4.779 4.792 4.779 4.792 dbcsr_add_d 130 6.0 0.001 0.001 4.489 4.634 dbcsr_add_anytype 130 7.0 1.850 1.857 4.488 4.633 dbcsr_dot 66 6.3 3.936 3.959 4.329 4.456 dbcsr_mm_accdrv_process 8119 10.0 0.454 0.513 4.339 4.362 dbcsr_data_new 3509 9.3 4.244 4.315 4.244 4.315 dbcsr_copy_into_existing 5 8.0 4.064 4.070 4.064 4.070 dbcsr_mm_accdrv_process_sort 8119 11.0 3.826 3.849 3.826 3.849 tree_to_linear_d 11 10.5 3.609 3.633 3.609 3.633 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.394 3.535 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.393 3.535 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.364 3.505 dbcsr_mm_accdrv_init 95 11.2 0.358 0.428 3.364 3.505 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=165.878, 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=83.02299999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=44.632, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.285, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.997, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.318, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.623, 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 50.673 50.673 lib_test 1 2.0 0.000 0.000 50.665 50.666 dbcsr_run_tests 3 3.0 0.000 0.000 50.664 50.665 test_multiplies_multiproc 3 4.0 0.001 0.001 39.144 39.196 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.337 30.340 multiply_cannon 9 6.0 0.374 0.388 20.022 20.682 multiply_cannon_loop 9 7.0 0.003 0.003 18.478 18.886 multiply_cannon_multrec 18 8.0 9.769 10.141 17.104 17.488 dbcsr_make_random_matrix 9 4.0 8.053 8.105 11.381 11.435 dbcsr_finalize 27 5.7 0.001 0.001 7.541 7.552 dbcsr_merge_all 18 6.5 3.725 3.740 7.419 7.430 dbcsr_mm_accdrv_process 8199 9.0 1.345 1.458 7.104 7.117 dbcsr_redistribute 9 5.0 3.684 3.701 6.154 6.159 make_m2s 18 6.0 0.001 0.001 5.182 5.182 make_images 18 7.0 0.358 0.358 5.146 5.147 dbcsr_mm_accdrv_process_sort 8199 10.0 4.833 4.848 4.833 4.848 make_images_data 18 8.0 0.001 0.001 3.051 3.055 hybrid_alltoall_any 18 9.0 2.516 2.518 3.009 3.012 mp_alltoall_d11v 27 6.0 2.190 2.191 2.190 2.191 tree_to_linear_d 9 7.0 1.900 1.901 1.900 1.901 dbcsr_data_copy_aa2 18 7.5 1.652 1.656 1.652 1.656 dbcsr_data_release 507 7.7 1.426 1.427 1.426 1.427 mp_sum_l 61 4.9 0.661 1.307 0.661 1.307 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.660 1.307 dbcsr_data_new 354 7.4 1.075 1.283 1.075 1.283 dbcsr_checksum 6 5.0 1.101 1.106 1.107 1.107 jit_kernel_multiply 5 10.0 0.925 1.036 0.925 1.036 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.673, 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=20.609, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.769, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.053, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.833, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.725, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.684, 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 0.044 213.309 213.309 qs_mol_dyn_low 1 2.0 0.004 0.005 211.695 211.732 qs_forces 6 3.8 0.001 0.001 132.808 132.808 qs_energies 6 4.8 0.001 0.001 125.307 125.307 scf_env_do_scf 6 5.8 0.001 0.001 118.234 118.234 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 110.824 110.824 velocity_verlet 5 3.0 0.003 0.004 101.661 101.714 rebuild_ks_matrix 119 8.1 0.001 0.001 91.358 91.358 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 91.357 91.357 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.265 86.265 fft_wrap_pw1pw2 2059 12.4 0.041 0.043 72.929 72.971 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.958 69.998 qs_vxc_create 119 10.1 0.002 0.002 58.041 58.044 xc_vxc_pw_create 119 11.1 1.583 1.587 58.039 58.042 qmmm_el_coupling 6 3.8 0.000 0.000 41.330 41.332 qmmm_elec_with_gaussian 6 4.8 0.037 0.037 41.324 41.326 xc_pw_derive 714 13.1 0.010 0.010 40.616 40.619 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 39.669 39.706 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.621 10.621 39.127 39.169 qmmm_forces 6 3.8 0.002 0.002 34.843 34.843 qmmm_elec_gaussian_low_G 6 6.8 34.662 34.685 34.662 34.685 qmmm_forces_with_gaussian 6 4.8 0.049 0.049 33.954 34.204 pw_gpu_r3dc1d_3d_ps 964 14.0 9.674 9.689 33.749 33.749 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.478 32.733 xc_rho_set_and_dset_create 119 12.1 2.500 2.501 28.909 28.910 qmmm_forces_gaussian_low_G 6 6.8 27.155 27.459 27.155 27.459 xc_pw_divergence 119 12.1 0.005 0.006 27.160 27.167 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.091 24.310 calculate_rho_elec 119 8.3 1.155 1.155 24.090 24.309 mp_alltoall_z22v 2059 16.4 18.340 18.365 18.340 18.365 density_rs2pw 119 9.3 0.008 0.008 17.753 17.940 sum_up_and_integrate 119 10.1 0.005 0.005 16.618 16.622 integrate_v_rspace 119 11.1 0.023 0.023 16.436 16.441 x_to_yz 1095 15.8 2.191 2.197 12.185 12.191 dbcsr_multiply_generic 2598 12.3 0.105 0.106 11.498 11.673 potential_pw2rs 119 12.1 0.034 0.034 10.709 10.712 yz_to_x 964 15.0 1.730 1.732 10.075 10.101 multiply_cannon 2598 13.3 0.235 0.236 9.757 10.034 qs_ks_ddapc 119 10.1 0.002 0.002 9.576 9.579 multiply_cannon_loop 2598 14.3 0.267 0.267 9.247 9.519 pw_gpu_sf 1095 15.8 9.104 9.123 9.104 9.123 pw_gpu_fg 964 15.0 8.828 8.856 8.828 8.856 init_scf_loop 6 6.8 0.000 0.000 7.408 7.408 qs_scf_new_mos 113 7.2 0.001 0.001 7.315 7.316 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.315 7.316 pw_gpu_ffc 1095 15.8 7.200 7.230 7.200 7.230 ot_scf_mini 113 9.2 0.002 0.002 7.019 7.019 multiply_cannon_multrec 5196 15.3 3.267 3.287 6.838 6.863 grid_integrate_task_list 119 12.1 5.704 5.707 5.704 5.707 xc_functional_eval 238 13.1 0.003 0.003 5.491 5.498 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.323 5.371 qmmm_forces_with_gaussian_LG 6 7.8 5.323 5.371 5.323 5.371 grid_collocate_task_list 119 9.3 5.145 5.160 5.145 5.160 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.126 5.126 pw_gpu_cff 964 15.0 5.104 5.115 5.104 5.115 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.008 5.021 qmmm_elec_with_gaussian_LG 6 7.8 5.008 5.021 5.008 5.021 ot_mini 113 10.2 0.001 0.001 4.837 4.837 pw_poisson_solve 125 9.9 0.003 0.003 4.666 4.668 init_scf_run 6 5.8 0.000 0.000 4.630 4.630 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.630 4.630 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=213.309, 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=112.857, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=34.662, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.155, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.34, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.621, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.674, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 4bfbfe28cd4d ---> a45097f8375b Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 2f86ff8ed8ea ---> Removed intermediate container 2f86ff8ed8ea ---> 559e39edee74 Step 47/47 : ENTRYPOINT [] ---> Running in 3b906a885ee4 ---> Removed intermediate container 3b906a885ee4 ---> 0d4e0f7cd6c0 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0d4e0f7cd6c0 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: 2026-09-20 01:15:24+00:00