StartDate: 2026-08-04 07:13:14+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: c51e7577d1fe5d1434716c4526d491f753223d0d CommitTime: 2026-08-04 07:26:57 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix shared SIRIUS and tblite link interfaces (#5647) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=c51e7577d1fe5d1434716c4526d491f753223d0d 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 424.4MB 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 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 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 ---> 49999c876b23 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 ---> 0e84855041d7 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 7511592aadf5 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 47a8c9244a17 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d924091bbd1f Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 3daa2c67d372 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 735e8539abf8 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> ce67811fa729 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> eb9eae86c925 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> dbf035bfbafe Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7a2d3bd229b2 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 0a82d2ce1c8a Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2709fd5d831d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> df03e25206f8 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 39561f0f7ff0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6b05b40f3b62 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 9a3e506c4b30 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 772d3cc3b73f Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> a666c3eb8a4e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 830a2b1ec80d Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> c61ea4d2a10b Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 2dc7691a3809 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 82b854f176e5 Step 34/47 : COPY ./src ./src ---> b420b8c3a5f4 Step 35/47 : COPY ./data ./data ---> f915e9727fcd Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 0381e228a8d5 Step 37/47 : COPY ./cmake ./cmake ---> 5a0597d0dea2 Step 38/47 : COPY ./CMakeLists.txt . ---> 566c47d3c265 Step 39/47 : COPY ./CMakePresets.json . ---> 9f1d1341155c Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 55722054ca5e Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in da393bda402e ==================== 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 -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- 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 -- 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 -- 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 - 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) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.2s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container da393bda402e ---> d11d7a895b2d Step 42/47 : COPY ./benchmarks ./benchmarks ---> 6f90cf541af6 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 9dd0c6b93bf0 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 91cf844000e0 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 5057d1218b3d ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc 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 0.029 0.029 104.848 104.848 qs_mol_dyn_low 1 2.0 0.005 0.005 104.395 104.397 qs_forces 11 3.9 0.002 0.002 104.342 104.342 qs_energies 11 4.9 0.001 0.001 92.514 92.516 scf_env_do_scf 11 5.9 0.001 0.001 76.379 76.379 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.251 65.251 velocity_verlet 10 3.0 0.002 0.002 64.588 64.607 rebuild_ks_matrix 119 8.3 0.001 0.001 28.042 28.045 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 28.042 28.045 dbcsr_multiply_generic 2286 12.5 0.155 0.157 26.470 26.535 qs_ks_update_qs_env 119 7.6 0.001 0.001 26.003 26.006 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.708 22.727 calculate_rho_elec 119 8.7 0.930 0.941 22.707 22.726 qs_scf_new_mos 108 7.5 0.001 0.001 21.701 21.712 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.700 21.711 ot_scf_mini 108 9.5 0.003 0.003 19.666 19.669 fft_wrap_pw1pw2 1201 11.6 0.023 0.024 17.408 17.443 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.940 14.969 sum_up_and_integrate 119 10.3 0.003 0.003 14.824 14.906 integrate_v_rspace 119 11.3 0.362 0.365 14.726 14.808 multiply_cannon 2286 13.5 0.359 0.363 13.390 13.422 multiply_cannon_loop 2286 14.5 0.282 0.282 12.233 12.271 ot_mini 108 10.5 0.001 0.001 11.465 11.468 density_rs2pw 119 9.7 0.008 0.008 11.293 11.406 make_m2s 4572 13.5 0.047 0.048 11.332 11.343 make_images 4572 14.5 1.207 1.231 11.142 11.151 init_scf_loop 11 6.9 0.000 0.000 11.044 11.044 grid_collocate_task_list 119 9.7 10.439 10.507 10.439 10.507 pw_gpu_r3dc1d_3d_ps 606 13.1 2.396 2.415 8.948 8.954 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.514 8.626 pw_gpu_c1dr3d_3d_ps 595 14.2 2.270 2.286 8.429 8.471 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.266 8.266 grid_integrate_task_list 119 12.3 7.651 7.734 7.651 7.734 prepare_preconditioner 11 7.9 0.000 0.000 7.629 7.632 make_preconditioner 11 8.9 0.000 0.000 7.629 7.632 init_scf_run 11 5.9 0.000 0.000 7.180 7.180 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.179 7.179 qs_ot_get_derivative 108 11.5 0.002 0.002 7.030 7.032 hybrid_alltoall_any 4725 16.4 4.889 4.898 6.722 6.737 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.465 6.729 potential_pw2rs 119 12.3 0.038 0.038 6.711 6.714 multiply_cannon_multrec 4572 15.5 2.114 2.176 6.654 6.683 make_images_data 4572 15.5 0.061 0.062 6.580 6.598 mp_alltoall_z22v 1201 15.6 4.475 4.553 4.475 4.553 build_core_ppl_forces 11 5.9 4.332 4.434 4.332 4.434 ot_diis_step 108 11.5 0.006 0.007 4.410 4.410 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 4.251 4.295 dbcsr_mm_accdrv_process 9594 16.2 0.676 1.010 4.130 4.175 wfi_extrapolate 11 7.9 0.001 0.001 4.158 4.158 mp_waitall_1 64495 16.9 3.807 3.921 3.807 3.921 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.799 3.800 apply_single 119 13.6 0.001 0.001 3.799 3.799 dbcsr_complete_redistribute 329 12.2 1.254 1.300 3.417 3.688 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.624 3.661 calculate_dm_sparse 119 9.5 0.001 0.001 3.524 3.539 qs_ot_get_p 119 10.4 0.001 0.001 3.518 3.523 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.194 3.195 multiply_cannon_sync_h2d 4572 15.5 3.074 3.162 3.074 3.162 jit_kernel_multiply 13 15.8 2.804 3.098 2.804 3.098 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.887 2.889 transfer_rs2pw 487 10.6 0.009 0.009 2.711 2.841 qs_create_task_list 11 7.9 0.000 0.000 2.731 2.812 generate_qs_task_list 11 8.9 1.259 1.268 2.731 2.812 yz_to_x 606 14.1 0.452 0.458 2.749 2.794 pw_poisson_solve 119 10.3 0.003 0.003 2.686 2.690 x_to_yz 595 15.2 0.477 0.482 2.655 2.676 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.661 2.676 calculate_first_density_matrix 1 7.0 0.000 0.000 2.536 2.536 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.454 2.455 cp_fm_cholesky_invert 11 10.9 2.453 2.453 2.453 2.453 transfer_rs2pw_140 130 11.5 1.609 1.623 2.258 2.399 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.345 2.346 pw_gpu_fg 606 14.1 2.331 2.331 2.331 2.331 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.288 2.291 build_core_ppl 11 7.9 2.191 2.236 2.191 2.236 dbcsr_special_finalize 6858 15.5 0.043 0.043 2.121 2.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.848, 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=73.062, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.439, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.651, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.889, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.475, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.332, 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 0.029 0.030 96.751 96.752 qs_mol_dyn_low 1 2.0 0.005 0.005 96.280 96.283 qs_forces 11 3.9 0.002 0.002 96.224 96.224 qs_energies 11 4.9 0.001 0.001 84.312 84.313 scf_env_do_scf 11 5.9 0.001 0.001 67.426 67.426 velocity_verlet 10 3.0 0.002 0.002 61.047 61.068 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 56.022 56.022 rebuild_ks_matrix 107 8.3 0.001 0.001 25.643 25.645 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.643 25.644 dbcsr_multiply_generic 1966 12.4 0.138 0.139 24.165 24.177 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.497 23.499 qs_scf_new_mos 96 7.5 0.001 0.001 19.369 19.372 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.369 19.371 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.095 18.108 calculate_rho_elec 107 8.7 0.837 0.843 18.094 18.107 ot_scf_mini 96 9.5 0.003 0.003 17.569 17.571 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.725 15.749 sum_up_and_integrate 107 10.3 0.002 0.002 13.745 13.760 integrate_v_rspace 107 11.3 0.328 0.329 13.656 13.673 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.520 13.559 multiply_cannon 1966 13.4 0.309 0.310 12.384 12.393 multiply_cannon_loop 1966 14.4 0.248 0.250 11.378 11.390 init_scf_loop 11 6.9 0.000 0.000 11.320 11.321 density_rs2pw 107 9.7 0.008 0.008 10.178 10.302 ot_mini 96 10.5 0.001 0.001 10.258 10.258 make_m2s 3932 13.4 0.042 0.042 10.238 10.251 make_images 3932 14.4 1.084 1.100 10.068 10.079 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.221 9.221 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.555 8.704 pw_gpu_r3dc1d_3d_ps 546 13.1 2.175 2.189 8.105 8.110 prepare_preconditioner 11 7.9 0.000 0.000 7.882 7.887 make_preconditioner 11 8.9 0.000 0.000 7.882 7.887 pw_gpu_c1dr3d_3d_ps 535 14.2 2.049 2.074 7.592 7.612 grid_integrate_task_list 107 12.3 7.286 7.299 7.286 7.299 grid_collocate_task_list 107 9.7 7.040 7.127 7.040 7.127 init_scf_run 11 5.9 0.000 0.000 6.983 6.983 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.982 6.983 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.682 6.948 multiply_cannon_multrec 3932 15.4 1.853 1.884 6.287 6.352 qs_ot_get_derivative 96 11.5 0.002 0.002 6.333 6.335 hybrid_alltoall_any 4079 16.3 4.430 4.441 6.133 6.135 potential_pw2rs 107 12.3 0.035 0.036 6.041 6.044 make_images_data 3932 15.4 0.054 0.054 5.950 5.950 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.541 4.624 build_core_ppl_forces 11 5.9 4.301 4.424 4.301 4.424 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.271 4.307 mp_alltoall_z22v 1081 15.6 4.008 4.102 4.008 4.102 dbcsr_mm_accdrv_process 8450 16.1 0.794 0.958 4.068 4.099 wfi_extrapolate 11 7.9 0.001 0.002 3.924 3.924 ot_diis_step 96 11.5 0.005 0.005 3.902 3.902 dbcsr_complete_redistribute 317 12.2 1.332 1.334 3.594 3.875 qs_create_task_list 11 7.9 0.000 0.000 3.650 3.699 generate_qs_task_list 11 8.9 1.584 1.599 3.650 3.699 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.439 3.441 apply_single 107 13.6 0.001 0.001 3.439 3.440 mp_waitall_1 55487 16.8 3.417 3.426 3.417 3.426 calculate_dm_sparse 107 9.5 0.001 0.001 3.269 3.271 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.201 3.201 qs_ot_get_p 107 10.4 0.001 0.001 3.118 3.121 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.941 2.942 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.857 2.880 multiply_cannon_sync_h2d 3932 15.4 2.834 2.862 2.834 2.862 jit_kernel_multiply 12 15.7 2.685 2.813 2.685 2.813 calculate_first_density_matrix 1 7.0 0.000 0.000 2.607 2.607 transfer_rs2pw 439 10.6 0.008 0.008 2.467 2.605 yz_to_x 546 14.1 0.409 0.413 2.439 2.479 cp_fm_cholesky_invert 11 10.9 2.475 2.475 2.475 2.475 x_to_yz 535 15.2 0.427 0.431 2.405 2.449 pw_poisson_solve 107 10.3 0.003 0.003 2.410 2.417 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.399 2.399 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.258 2.281 build_core_ppl 11 7.9 2.180 2.211 2.180 2.211 transfer_rs2pw_140 118 11.5 1.459 1.476 2.059 2.207 pw_gpu_fg 546 14.1 2.154 2.167 2.154 2.167 build_kinetic_matrix_low 22 6.9 2.043 2.053 2.149 2.158 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.138 2.138 build_overlap_matrix_low 22 6.9 1.963 1.972 2.061 2.069 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.782 2.053 qs_ot_p2m_diag 44 11.0 0.083 0.085 2.044 2.046 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.751, 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=69.686, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.286, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.04, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.43, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.301, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.008, 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 0.047 249.301 249.301 qs_mol_dyn_low 1 2.0 0.005 0.005 248.523 248.526 qs_forces 11 3.9 0.002 0.002 248.468 248.468 qs_energies 11 4.9 0.001 0.001 215.190 215.191 velocity_verlet 10 3.0 0.002 0.002 195.773 195.793 scf_env_do_scf 11 5.9 0.001 0.002 193.148 193.148 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 168.461 168.461 rebuild_ks_matrix 117 8.5 0.001 0.001 127.404 127.410 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 127.403 127.409 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.380 113.385 fft_wrap_pw1pw2 2000 12.9 0.047 0.048 71.092 71.104 qs_vxc_create 117 10.5 0.004 0.004 68.064 68.067 xc_vxc_pw_create 117 11.5 1.539 1.544 68.061 68.064 fft_wrap_pw1pw2_200 1298 14.3 0.008 0.008 67.339 67.344 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.433 62.444 calculate_rho_elec 117 8.9 1.332 1.335 62.432 62.443 sum_up_and_integrate 117 10.5 0.003 0.003 44.895 45.017 integrate_v_rspace 117 11.5 0.227 0.229 44.706 44.829 grid_collocate_task_list 117 9.9 42.195 42.285 42.195 42.285 xc_rho_set_and_dset_create 117 12.5 0.937 0.947 39.974 39.987 xc_pw_derive 702 13.5 0.010 0.010 39.340 39.347 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.625 10.665 38.005 38.021 grid_integrate_task_list 117 12.5 33.401 33.519 33.401 33.519 pw_gpu_r3dc1d_3d_ps 947 14.5 9.553 9.573 33.028 33.032 xc_pw_divergence 117 12.5 0.006 0.006 26.143 26.158 init_scf_loop 14 6.8 0.001 0.001 24.612 24.612 mp_alltoall_z22v 2000 16.9 19.139 19.183 19.139 19.183 density_rs2pw 117 9.9 0.009 0.009 18.871 18.966 dbcsr_multiply_generic 2035 12.5 0.148 0.149 18.808 18.915 xc_functional_eval 117 13.5 0.002 0.002 18.643 18.646 pbe_lda_eval 117 14.5 18.641 18.644 18.641 18.644 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.243 18.411 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.845 14.846 qs_scf_new_mos 106 7.8 0.001 0.001 13.881 13.882 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.880 13.881 x_to_yz 1053 16.2 2.361 2.363 12.554 12.559 ot_scf_mini 106 9.8 0.003 0.003 12.429 12.433 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.298 12.298 potential_pw2rs 117 12.5 0.058 0.059 11.077 11.080 yz_to_x 947 15.5 1.747 1.751 10.694 10.735 multiply_cannon 2035 13.5 0.314 0.319 9.492 9.505 build_core_ppl_forces 11 5.9 9.240 9.449 9.240 9.449 init_scf_run 11 5.9 0.000 0.000 9.224 9.225 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.224 9.224 prepare_preconditioner 14 7.8 0.000 0.000 8.831 8.840 make_preconditioner 14 8.8 0.000 0.000 8.831 8.840 pw_gpu_sf 1053 16.2 8.654 8.662 8.654 8.662 multiply_cannon_loop 2035 14.5 0.252 0.253 8.427 8.451 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.908 7.972 pw_gpu_fg 947 15.5 7.935 7.963 7.935 7.963 make_m2s 4070 13.5 0.046 0.046 7.735 7.742 ot_mini 106 10.8 0.001 0.001 7.583 7.587 make_images 4070 14.5 1.051 1.061 7.545 7.553 wfi_extrapolate 11 7.9 0.001 0.001 7.116 7.116 pw_gpu_ffc 1053 16.2 6.155 6.176 6.155 6.176 build_kinetic_matrix_low 22 6.9 5.723 5.744 5.819 5.838 build_overlap_matrix_low 22 6.9 5.661 5.691 5.750 5.784 pw_gpu_cff 947 15.5 4.780 4.783 4.780 4.783 qs_ot_get_derivative 106 11.8 0.002 0.002 4.701 4.704 pw_poisson_solve 117 10.5 0.003 0.003 4.654 4.659 transfer_rs2pw 479 10.8 0.009 0.010 4.422 4.586 multiply_cannon_multrec 4070 15.5 1.771 1.772 4.427 4.443 make_full_single_inverse 14 9.8 0.002 0.002 4.413 4.414 make_images_data 4070 15.5 0.056 0.056 4.028 4.035 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.986 4.025 hybrid_alltoall_any 4213 16.4 2.802 2.822 4.013 4.019 pw_derive 1053 13.8 3.876 3.878 3.876 3.878 transfer_rs2pw_200 128 11.7 2.664 2.689 3.688 3.854 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.603 3.759 build_core_ppl 11 7.9 3.566 3.624 3.566 3.624 mp_waitall_1 57459 16.9 3.513 3.556 3.513 3.556 transfer_pw2rs 479 13.4 0.006 0.007 3.088 3.090 ot_diis_step 106 11.8 0.005 0.006 2.858 2.858 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.787 2.787 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.751 2.751 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.731 2.733 qs_create_task_list 11 7.9 0.000 0.000 2.632 2.659 generate_qs_task_list 11 8.9 1.477 1.488 2.632 2.659 gev_build_subspace 23 11.5 0.011 0.011 2.572 2.572 pw_copy 1755 13.0 2.557 2.562 2.557 2.562 dbcsr_complete_redistribute 323 11.8 0.956 0.960 2.272 2.469 transfer_pw2rs_200 128 14.1 1.582 1.585 2.464 2.466 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.439 2.443 apply_single 120 13.8 0.001 0.001 2.438 2.442 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.403 2.407 2.409 2.413 dbcsr_mm_accdrv_process 9388 16.2 0.533 0.565 2.380 2.394 calculate_dm_sparse 117 9.7 0.001 0.001 2.175 2.179 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.079 2.081 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.048 2.048 pw_poisson_set 118 11.5 0.005 0.005 2.013 2.018 pw_integral_ab_c1d_c1d_gs 117 11.5 1.899 1.899 1.927 1.927 multiply_cannon_sync_h2d 4070 15.5 1.816 1.840 1.816 1.840 qs_ot_get_p 120 10.5 0.001 0.001 1.726 1.732 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.403 1.557 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.546 1.547 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.491 1.543 pw_axpy 1170 12.0 1.535 1.539 1.535 1.539 dbcsr_special_finalize 6105 15.5 0.036 0.037 1.527 1.528 cp_fm_cholesky_invert 14 10.8 1.436 1.436 1.436 1.436 dbcsr_merge_single_wm 4070 16.5 0.137 0.138 1.410 1.412 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.328 1.401 mp_sendrecv_dv 479 12.8 1.251 1.391 1.251 1.391 calculate_rho_core 11 7.9 0.173 0.174 1.302 1.368 jit_kernel_multiply 11 15.2 1.301 1.345 1.301 1.345 dbcsr_dot 1125 12.2 1.231 1.232 1.309 1.311 calculate_first_density_matrix 1 7.0 0.000 0.000 1.265 1.265 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.973 1.020 dbcsr_finalize 4628 13.9 0.063 0.064 0.938 0.986 dbcsr_sort_data 4070 17.5 0.982 0.983 0.982 0.983 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.973 0.975 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.815 0.961 dbcsr_merge_all 4098 15.1 0.190 0.190 0.825 0.872 build_core_ppnl_forces 11 5.9 0.841 0.853 0.841 0.853 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.837 0.838 dbcsr_copy 7812 13.3 0.198 0.198 0.829 0.829 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.819 0.820 calculate_ptrace_kp 234 9.5 0.001 0.001 0.818 0.819 grid_create_task_list 11 9.9 0.807 0.814 0.807 0.814 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.809 0.809 mp_alltoall_d11v 1899 13.8 0.802 0.802 0.802 0.802 cp_fm_cholesky_decompose 28 10.5 0.740 0.787 0.740 0.787 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.707 0.717 qs_init_subsys 1 2.0 0.001 0.001 0.689 0.689 qs_env_setup 1 3.0 0.000 0.000 0.681 0.682 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.680 0.681 pw_env_rebuild 1 5.0 0.000 0.000 0.680 0.681 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.680 0.680 mp_sum_d 3821 11.6 0.478 0.679 0.478 0.679 make_images_pack 4070 15.5 0.655 0.663 0.669 0.677 pw_grid_setup 4 6.0 0.000 0.000 0.652 0.653 cp_fm_uplo_to_full 47 13.4 0.487 0.647 0.487 0.647 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.645 0.645 cp_fm_diag_elpa_base 19 14.0 0.634 0.636 0.644 0.644 pw_grid_setup_internal 4 7.0 0.007 0.007 0.641 0.642 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.578 0.581 dbcsr_copy_into_existing 22 7.9 0.574 0.574 0.574 0.575 make_basis_sm 14 9.3 0.001 0.001 0.569 0.570 transfer_rs2pw_70 117 11.9 0.391 0.392 0.568 0.569 acc_transpose_blocks 4070 15.5 0.024 0.025 0.550 0.556 dbcsr_mm_accdrv_process_sort 9388 17.2 0.546 0.548 0.546 0.548 pw_grid_sort 4 8.0 0.384 0.386 0.518 0.521 pw_zero 585 13.0 0.507 0.509 0.507 0.509 mp_sum_l 6134 13.5 0.363 0.488 0.363 0.488 transfer_pw2rs_70 117 14.5 0.314 0.315 0.483 0.486 dbcsr_sort_indices 10929 16.5 0.459 0.459 0.459 0.459 calculate_ecore_overlap 22 5.9 0.001 0.002 0.241 0.435 ot_scf_init 14 7.8 0.002 0.002 0.423 0.432 compute_matrix_w 11 5.9 0.000 0.000 0.431 0.432 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.431 0.432 parallel_gemm_fm_cosma 96 8.9 0.426 0.427 0.426 0.427 dbcsr_data_copy_aa2 2343 15.5 0.397 0.409 0.397 0.409 reorthogonalize_vectors 10 9.0 0.000 0.000 0.403 0.403 mp_alltoall_i22 633 13.6 0.221 0.377 0.221 0.377 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.244 0.245 0.365 0.367 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.346 0.348 dbcsr_desymmetrize_deep 143 11.8 0.089 0.089 0.341 0.341 dbcsr_add_d 1795 13.1 0.003 0.003 0.334 0.336 distribute_tasks 11 9.9 0.332 0.334 0.332 0.334 dbcsr_add_anytype 1795 14.1 0.176 0.179 0.331 0.333 setup_rec_index_2d 4070 14.5 0.320 0.321 0.320 0.321 pw_scale 468 12.0 0.287 0.287 0.287 0.287 integrate_v_core_rspace 11 7.9 0.072 0.072 0.284 0.285 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.277 0.278 dbcsr_mm_multrec_finalize 2035 17.5 0.022 0.022 0.272 0.273 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.268 0.273 dbcsr_make_untransposed_blocks 2481 13.4 0.249 0.250 0.261 0.262 acc_transpose_blocks_kernels 4070 16.5 0.053 0.053 0.252 0.257 build_core_ppnl 11 7.9 0.248 0.252 0.248 0.252 dbcsr_mm_sched_finalize 2035 18.5 0.246 0.247 0.251 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.301, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=125.29999999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.195, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.401, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.139, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.641, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.625, 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 0.207 0.210 1082.763 1082.763 qs_mol_dyn_low 1 2.0 0.004 0.004 1080.305 1080.308 qs_forces 11 3.9 0.002 0.002 1080.255 1080.255 qs_energies 11 4.9 0.001 0.001 971.708 971.709 scf_env_do_scf 11 5.9 0.001 0.002 931.068 931.069 velocity_verlet 10 3.0 0.001 0.002 862.325 862.344 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 835.230 835.230 rebuild_ks_matrix 117 8.5 0.001 0.001 788.210 788.216 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 788.209 788.215 qs_ks_update_qs_env 119 7.8 0.001 0.001 695.477 695.481 qs_vxc_create 117 10.5 0.004 0.004 541.632 541.645 xc_vxc_pw_create 117 11.5 4.936 4.941 541.628 541.641 fft_wrap_pw1pw2 3053 12.6 0.073 0.073 451.605 451.638 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 433.427 433.492 xc_rho_set_and_dset_create 117 12.5 6.199 6.199 408.135 408.374 xc_functional_eval 234 13.5 0.004 0.004 301.773 301.998 libxc_lda_eval 234 14.5 301.763 301.988 301.769 301.994 qs_rho_update_rho_low 117 7.9 0.001 0.001 234.538 234.540 calculate_rho_elec 234 8.9 7.370 7.375 234.536 234.538 pw_gpu_c1dr3d_3d_ps 1521 15.1 127.911 128.036 226.049 226.086 pw_gpu_r3dc1d_3d_ps 1532 14.1 129.163 129.275 225.465 225.468 xc_pw_derive 702 13.5 0.012 0.012 193.167 193.328 sum_up_and_integrate 117 10.5 0.005 0.005 191.384 191.931 integrate_v_rspace 234 11.5 0.453 0.455 190.546 191.093 density_rs2pw 234 9.9 0.021 0.022 172.124 172.455 xc_pw_divergence 117 12.5 0.007 0.007 127.180 127.361 potential_pw2rs 234 12.5 0.292 0.296 101.149 101.308 init_scf_loop 13 6.8 0.000 0.001 95.771 95.771 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.550 93.550 grid_integrate_task_list 234 12.5 88.943 89.646 88.943 89.646 mp_alltoall_z22v 3053 16.6 76.354 76.433 76.354 76.433 grid_collocate_task_list 234 9.9 54.885 55.198 54.885 55.198 yz_to_x 1532 15.1 7.546 7.556 47.281 47.407 x_to_yz 1521 16.1 8.690 8.711 45.309 45.483 transfer_rs2pw 947 10.9 0.021 0.021 37.391 37.768 transfer_rs2pw_400 245 11.8 26.768 26.832 32.738 33.116 pw_gpu_sf 1521 16.1 32.208 32.229 32.208 32.229 pw_gpu_fg 1532 15.1 31.623 31.636 31.623 31.636 transfer_pw2rs 947 13.5 0.017 0.017 30.543 30.544 transfer_pw2rs_400 245 14.3 21.770 21.797 27.191 27.194 init_scf_run 11 5.9 0.000 0.000 25.675 25.675 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.674 25.674 wfi_extrapolate 11 7.9 0.002 0.002 21.869 21.869 pw_gpu_ffc 1521 16.1 20.593 20.602 20.593 20.602 dbcsr_multiply_generic 2100 12.6 0.150 0.153 19.507 20.076 pw_poisson_solve 117 10.5 0.004 0.004 17.466 17.477 pw_gpu_cff 1532 15.1 17.241 17.243 17.241 17.243 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.786 14.991 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.449 14.449 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.233 14.251 qs_scf_new_mos 106 7.8 0.001 0.001 14.099 14.101 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.098 14.100 ot_scf_mini 106 9.8 0.003 0.003 12.633 12.637 pw_derive 1053 13.8 11.597 11.614 11.597 11.614 multiply_cannon 2100 13.6 0.314 0.320 9.622 9.670 mp_waitall_1 59747 17.0 9.045 9.076 9.045 9.076 pw_integral_ab_c1d_c1d_gs 117 11.5 8.534 8.571 8.828 8.832 prepare_preconditioner 13 7.8 0.000 0.000 8.820 8.822 make_preconditioner 13 8.8 0.000 0.000 8.820 8.822 pw_copy 2223 13.1 8.712 8.731 8.712 8.731 multiply_cannon_loop 2100 14.6 0.259 0.262 8.540 8.577 make_m2s 4200 13.6 0.045 0.045 7.746 7.749 ot_mini 106 10.8 0.001 0.001 7.693 7.697 mp_sendrecv_dv 947 12.9 7.244 7.678 7.244 7.678 make_images 4200 14.6 1.058 1.066 7.554 7.560 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.423 7.453 build_core_ppl_forces 11 5.9 6.888 7.080 6.888 7.080 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.631 6.688 pw_poisson_set 118 11.5 0.006 0.006 6.406 6.417 pw_axpy 1638 11.7 5.715 5.725 5.715 5.725 calculate_rho_core 11 7.9 0.469 0.470 5.256 5.314 build_kinetic_matrix_low 22 6.9 5.013 5.014 5.100 5.100 build_overlap_matrix_low 22 6.9 4.933 4.943 5.009 5.019 qs_ot_get_derivative 106 11.8 0.002 0.002 4.799 4.803 multiply_cannon_multrec 4200 15.6 1.837 1.853 4.579 4.591 make_full_single_inverse 13 9.8 0.002 0.002 4.284 4.286 hybrid_alltoall_any 4338 16.5 2.779 2.787 4.042 4.062 make_images_data 4200 15.6 0.056 0.057 4.021 4.035 transfer_rs2pw_140 234 11.9 2.896 2.901 3.919 3.928 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.711 3.855 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.946 2.987 ot_diis_step 106 11.8 0.006 0.006 2.872 2.872 build_core_ppl 11 7.9 2.815 2.860 2.815 2.860 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.737 2.739 transfer_pw2rs_140 234 14.5 1.708 1.709 2.701 2.705 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.037 2.701 2.701 dbcsr_complete_redistribute 312 11.8 1.059 1.079 2.403 2.559 gev_build_subspace 22 11.5 0.010 0.011 2.534 2.535 dbcsr_mm_accdrv_process 9484 16.3 0.906 1.150 2.470 2.476 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.422 2.432 apply_single 119 13.8 0.001 0.001 2.421 2.432 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.329 2.332 2.335 2.338 calculate_dm_sparse 117 9.7 0.001 0.001 2.226 2.228 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.199 2.200 qs_init_subsys 1 2.0 0.001 0.001 2.155 2.155 qs_env_setup 1 3.0 0.000 0.000 2.147 2.148 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.147 2.148 pw_env_rebuild 1 5.0 0.000 0.000 2.147 2.148 pw_grid_setup 4 6.0 0.000 0.000 2.081 2.082 pw_zero 702 12.6 2.049 2.051 2.049 2.051 pw_grid_setup_internal 4 7.0 0.021 0.021 2.047 2.048 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.027 2.027 qs_create_task_list 11 7.9 0.000 0.000 1.918 2.009 generate_qs_task_list 11 8.9 0.994 1.014 1.918 2.009 multiply_cannon_sync_h2d 4200 15.6 1.779 1.873 1.779 1.873 qs_ot_get_p 119 10.6 0.001 0.001 1.780 1.790 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.751 1.771 pw_grid_sort 4 8.0 1.254 1.258 1.693 1.699 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.408 1.551 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.529 1.531 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.526 1.528 mp_sum_d 3885 11.5 1.275 1.501 1.275 1.501 mp_sum_l 6329 13.5 0.925 1.448 0.925 1.448 integrate_v_core_rspace 11 7.9 0.161 0.162 1.415 1.416 dbcsr_merge_single_wm 4200 16.6 0.138 0.138 1.411 1.411 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.311 1.361 cp_fm_cholesky_invert 13 10.8 1.355 1.356 1.355 1.356 dbcsr_dot 1134 12.2 1.236 1.239 1.310 1.322 calculate_first_density_matrix 1 7.0 0.000 0.000 1.282 1.282 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.252 1.268 jit_kernel_multiply 12 15.0 1.006 1.245 1.006 1.245 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1082.763, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=358.6289999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=301.763, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=129.163, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=127.911, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.943, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.354, 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 0.021 108.781 108.782 qs_energies 1 2.0 0.000 0.000 108.414 108.416 mp2_main 1 3.0 0.000 0.000 101.383 101.385 mp2_gpw_main 1 4.0 0.000 0.000 99.580 99.582 rpa_ri_compute_en 1 5.0 0.000 0.000 90.930 90.932 rpa_num_int 1 6.0 0.001 0.001 90.920 90.923 compute_mat_P_omega 1 7.0 0.002 0.002 72.253 72.254 dbt_total 2336 9.6 0.021 0.021 72.216 72.217 compute_mat_P_omega_contract 10 8.0 5.612 5.707 71.913 71.930 dbt_contract 787 11.0 0.049 0.050 47.549 47.551 dbt_tas_total 1149 12.2 0.142 0.143 36.923 36.923 dbt_tas_multiply 807 12.1 0.003 0.003 36.176 36.176 dbt_tas_dbm 807 14.1 0.006 0.006 28.412 28.413 dbm_multiply 807 16.1 26.942 27.169 26.942 27.169 compute_mat_P_omega_calc_M_occ 250 9.0 5.603 5.662 25.243 25.243 dbt_copy 1107 10.7 0.068 0.068 24.743 25.240 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.345 18.663 dbt_reshape 594 11.8 6.876 7.068 16.745 16.836 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.810 15.810 compute_QP_energies 1 7.0 0.000 0.000 12.603 12.603 compute_self_energy_cubic_gw 1 8.0 0.133 0.136 12.603 12.603 dbt_tas_reserve_blocks_index 3266 14.3 0.709 0.713 10.749 10.994 dbm_reserve_blocks 3634 15.3 10.339 10.587 10.339 10.587 dbt_crop 1042 12.0 6.957 7.061 9.279 9.418 dbt_reserve_blocks_index 2347 13.0 0.325 0.329 9.097 9.135 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.002 9.002 dbt_reserve_blocks_index_array 2289 12.1 0.012 0.012 8.888 8.909 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.639 8.639 mp_waitall_2 2656 15.9 7.971 7.980 7.971 7.980 dbt_tas_mm_2 251 15.0 0.003 0.003 7.700 7.700 dbt_communicate_buffer 594 12.8 0.013 0.013 7.257 7.270 scf_env_do_scf 1 3.0 0.000 0.000 6.413 6.413 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.413 6.413 contract_cubic_gw 21 9.0 0.000 0.000 5.885 5.885 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.729 5.758 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.622 5.626 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.823 4.870 multiply_cannon 30 9.1 0.006 0.007 4.625 4.669 dbt_tas_copy 511 11.5 2.498 2.592 4.292 4.659 multiply_cannon_loop 30 10.1 0.004 0.004 4.567 4.612 multiply_cannon_multrec 60 11.1 0.264 0.266 3.984 3.994 get_2c_integrals 1 6.0 0.000 0.000 3.938 3.938 mp_sync 8688 11.6 3.006 3.707 3.006 3.707 dbcsr_mm_accdrv_process 328 12.3 0.449 0.875 3.422 3.425 jit_kernel_multiply 17 11.4 2.966 3.389 2.966 3.389 qs_scf_new_mos 17 5.0 0.000 0.000 3.294 3.335 compute_2c_integrals 1 7.0 0.000 0.000 3.111 3.111 trace_sigma_gw 21 9.0 0.392 0.396 2.848 2.848 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.616 2.631 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.238 0.244 2.414 2.579 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.568 2.571 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.537 2.540 rebuild_ks_matrix 17 6.0 0.000 0.000 2.530 2.532 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.499 2.507 build_3c_integrals 5 6.0 1.595 1.626 2.277 2.443 fill_fm_L_from_L_loc_non_block 1 9.0 2.391 2.402 2.391 2.402 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.383 2.391 dbm_copy 1614 15.1 2.347 2.355 2.347 2.355 dbt_split_copyback 70 10.6 0.931 0.931 2.328 2.348 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=108.781, 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=49.696000000000005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.942, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.339, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.971, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.957, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.876, 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 0.021 0.023 204.778 204.778 qs_forces 1 2.0 0.000 0.000 204.251 204.251 rebuild_ks_matrix 7 6.6 0.000 0.000 199.854 199.854 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 199.854 199.854 hfx_ks_matrix 7 8.6 0.000 0.000 195.786 195.786 dbt_total 849 11.0 0.009 0.009 144.200 144.200 hfx_ri_update_ks 7 9.6 0.000 0.000 110.205 110.205 hfx_ri_update_ks_Pmat 7 10.6 23.209 23.253 110.199 110.199 qs_energies 1 3.0 0.000 0.000 105.479 105.479 scf_env_do_scf 1 4.0 0.000 0.000 103.275 103.275 qs_ks_update_qs_env 8 6.0 0.000 0.000 101.130 101.130 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.732 98.732 hfx_ri_update_forces 1 7.0 1.142 1.152 85.579 85.579 dbt_contract 207 12.4 0.050 0.051 82.839 82.839 dbt_tas_total 369 13.4 0.078 0.080 68.302 68.302 dbt_tas_multiply 216 13.5 0.001 0.001 65.226 65.226 dbt_copy 423 11.8 0.044 0.044 56.361 56.451 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.552 55.552 dbt_tas_dbm 216 15.5 0.002 0.002 51.031 51.031 hfx_ri_forces_Pmat_3c 1 8.0 3.858 3.915 50.456 50.461 dbm_multiply 216 17.5 48.071 48.305 48.071 48.305 init_scf_loop 2 5.0 0.000 0.000 47.721 47.721 dbt_reshape 175 13.2 18.711 18.870 42.847 43.088 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.654 30.654 precalc_derivatives 1 8.0 1.988 2.001 28.982 28.983 mp_waitall_2 1022 16.5 22.698 22.791 22.698 22.791 dbt_tas_mm_2 91 16.5 0.001 0.001 20.937 20.937 dbt_communicate_buffer 175 14.2 0.004 0.004 18.497 18.572 dbt_tas_reserve_blocks_index 1323 15.4 1.802 1.807 18.353 18.392 dbt_crop 372 13.7 13.451 13.528 17.427 17.493 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.276 17.276 dbm_reserve_blocks 1491 16.3 17.208 17.242 17.208 17.242 dbt_tas_mm_3T 77 17.1 0.000 0.000 16.178 16.552 build_3c_derivatives 3 9.0 2.633 2.648 15.869 15.870 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.501 15.502 dbt_reserve_blocks_index 889 14.5 0.631 0.634 14.813 14.914 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.517 14.615 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.566 14.566 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.539 11.656 dbt_tas_copy 248 12.5 4.280 4.288 8.208 8.345 mp_sync 2901 12.8 6.704 6.981 6.704 6.981 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.741 5.741 dbt_tas_replicate 168 15.1 2.392 2.421 5.344 5.350 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.974 4.976 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.802 1.808 4.796 4.803 dbt_tas_communicate_buffer 336 16.2 0.005 0.006 4.219 4.237 dbt_tas_reserve_blocks_templat 266 13.6 0.111 0.111 3.985 4.133 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=204.778, 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=74.881, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.071, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=23.209, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.698, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.711, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.208, 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 0.011 0.013 108.952 108.953 qs_energies 1 2.0 0.000 0.000 108.737 108.737 mp2_main 1 3.0 0.000 0.000 101.274 101.274 mp2_gpw_main 1 4.0 0.001 0.001 100.854 100.854 mp2_ri_gpw_compute_in 1 5.0 0.598 0.601 54.327 54.348 mp2_ri_gpw_compute_en 1 5.0 0.107 0.109 46.461 46.482 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.015 45.428 45.451 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.083 13.130 43.624 43.632 dbcsr_multiply_generic 2666 8.0 0.171 0.172 24.275 24.457 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 23.256 23.438 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.812 0.812 17.364 17.394 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 16.490 16.763 local_gemm 1040 8.0 16.553 16.582 16.553 16.582 make_m2s 5332 9.0 0.059 0.060 13.551 13.686 make_images 5332 10.0 2.448 2.449 13.348 13.482 multiply_cannon 2666 9.0 0.437 0.441 10.011 10.334 hybrid_alltoall_any 6683 11.6 8.959 9.088 9.241 9.366 make_images_data 5332 11.0 0.077 0.078 9.157 9.283 multiply_cannon_loop 2666 10.0 0.216 0.221 8.694 8.947 fft_wrap_pw1pw2 26668 10.4 0.156 0.158 8.187 8.397 get_2c_integrals 1 6.0 0.004 0.005 8.300 8.302 integrate_v_rspace 1338 8.0 1.105 1.111 7.918 7.954 collocate_function 1328 8.0 5.416 5.428 7.486 7.726 compute_2c_integrals 1 7.0 0.008 0.008 7.692 7.693 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.480 7.501 mp2_eri_2c_integrate_gpw 1 9.0 2.224 2.226 7.456 7.477 scf_env_do_scf 1 3.0 0.000 0.000 6.502 6.504 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.502 6.504 mp2_ri_gpw_compute_en_comm 221 7.0 1.080 1.088 6.257 6.266 mp2_ri_gpw_compute_en_ener 1040 7.0 5.763 5.769 5.763 5.769 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.526 3.579 5.415 5.484 grid_integrate_task_list 1338 9.0 5.404 5.430 5.404 5.430 fft_wrap_pw1pw2_20 10647 11.4 0.024 0.025 4.631 4.842 qs_scf_new_mos 10 5.0 0.000 0.000 4.785 4.785 multiply_cannon_multrec 2676 11.0 2.021 2.277 4.291 4.551 pw_gpu_r3dc1d_3d 13282 12.2 4.038 4.223 4.038 4.223 mp_sendrecv_dm3 442 8.0 4.134 4.139 4.134 4.139 eigensolver 11 5.8 0.002 0.002 3.354 3.357 potential_pw2rs 2666 10.0 0.108 0.110 2.941 2.964 pw_gpu_c1dr3d_3d 13280 12.7 2.839 2.860 2.839 2.860 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.635 2.637 cp_fm_diag_elpa_base 11 7.8 2.539 2.561 2.634 2.635 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.559 2.563 collocate_single_gaussian 1328 10.0 0.103 0.105 2.485 2.522 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.381 2.405 replicate_iaK_2intgroup 1 6.0 2.255 2.260 2.397 2.402 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.332 2.342 fill_local_i_aL 884 7.5 2.201 2.210 2.201 2.210 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=108.952, 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=59.178, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.553, 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=13.083, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.959, 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=5.763, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.416, 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 0.083 213.019 213.019 qs_energies 1 2.0 0.000 0.000 211.835 211.836 scf_env_do_scf 1 3.0 0.000 0.000 197.466 197.468 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 197.466 197.468 qs_ks_update_qs_env 15 5.0 0.000 0.000 107.125 107.147 rebuild_ks_matrix 15 6.0 0.000 0.000 106.895 106.918 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.895 106.918 qs_vxc_create 15 8.0 0.064 0.070 63.610 63.610 qs_scf_new_mos 15 5.0 0.001 0.001 57.747 57.747 fft_wrap_pw1pw2 1086 10.0 0.029 0.030 55.879 55.919 calculate_dispersion_nonloc 15 9.0 11.550 11.587 54.687 54.696 eigensolver 15 6.0 0.002 0.002 47.196 47.377 sum_up_and_integrate 15 8.0 0.000 0.000 41.725 41.746 integrate_v_rspace 15 9.0 0.047 0.047 41.699 41.721 grid_integrate_task_list 15 10.0 34.007 34.031 34.007 34.031 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.851 29.851 calculate_rho_elec 16 6.0 0.197 0.199 29.850 29.851 pw_gpu_c1dr3d_3d_ps 585 12.1 5.692 5.750 29.235 29.251 cp_fm_diag_elpa 15 7.0 0.000 0.000 29.030 29.030 cp_fm_diag_elpa_base 15 8.0 27.090 27.721 29.024 29.028 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.756 28.780 pw_gpu_r3dc1d_3d_ps 501 11.9 4.966 5.186 26.608 26.633 grid_collocate_task_list 16 7.0 17.337 17.357 17.337 17.357 cp_fm_cholesky_restore 45 7.0 16.074 16.848 16.074 16.848 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.769 13.809 density_rs2pw 16 7.0 0.002 0.002 12.279 12.296 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.811 10.811 vdW_energy 15 10.0 10.160 10.179 10.160 10.179 mp_alltoall_z22v 1086 14.0 10.045 10.174 10.045 10.174 pw_gpu_ffc 585 13.1 9.649 9.677 9.649 9.677 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.371 9.463 pw_gpu_cff 501 12.9 9.148 9.180 9.148 9.180 xc_vxc_pw_create 15 9.0 0.193 0.195 8.858 8.861 potential_pw2rs 15 10.0 0.007 0.007 7.645 7.647 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.292 7.409 pw_gpu_sf 585 13.1 7.345 7.367 7.345 7.367 pw_gpu_fg 501 12.9 7.040 7.136 7.040 7.136 x_to_yz 585 13.1 1.009 1.012 6.515 6.538 dbcsr_complete_redistribute 46 8.3 1.919 2.042 6.339 6.484 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.005 6.009 yz_to_x 501 12.9 0.856 0.865 5.396 5.513 build_core_ppnl 1 5.0 5.283 5.395 5.283 5.395 cp_fm_uplo_to_full 30 8.0 4.023 5.241 4.023 5.241 xc_rho_set_and_dset_create 15 10.0 0.131 0.133 5.181 5.188 xc_pw_derive 90 11.0 0.001 0.001 5.153 5.163 gspace_mixing 14 5.0 0.146 0.146 4.400 4.400 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=213.019, 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=106.96100000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.007, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.09, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.337, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.074, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.55, 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 2.055 2.065 175.957 175.957 qs_energies 1 2.0 0.000 0.000 173.795 173.795 ls_scf 1 3.0 0.000 0.000 166.276 166.277 ls_scf_main 1 4.0 0.001 0.001 153.772 153.772 density_matrix_trs4 5 5.0 0.004 0.004 122.709 122.712 dbcsr_multiply_generic 95 6.2 0.184 0.187 106.303 106.336 multiply_cannon 95 7.2 1.846 2.029 75.256 75.295 multiply_cannon_loop 95 8.2 0.184 0.185 63.064 63.110 multiply_cannon_multrec 190 9.2 48.216 48.226 54.070 54.095 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.968 28.978 make_m2s 190 7.2 0.016 0.016 26.270 26.285 make_images 190 8.2 5.831 6.046 25.668 25.680 matrix_ls_to_qs 5 6.0 0.000 0.000 19.209 19.240 dbcsr_complete_redistribute 11 7.5 11.764 11.767 16.412 16.413 matrix_decluster 5 7.0 0.000 0.000 14.943 14.948 arnoldi_extremal 6 6.2 0.000 0.000 12.438 12.439 arnoldi_normal_ev 6 7.2 0.005 0.006 12.437 12.439 build_subspace 12 8.2 0.034 0.035 12.193 12.194 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.839 11.880 rebuild_ks_matrix 6 7.2 0.000 0.000 11.482 11.486 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.482 11.486 dbcsr_matrix_vector_mult 310 9.0 0.084 0.084 10.998 11.229 build_dftb_coulomb 6 9.2 0.889 0.900 11.152 11.156 make_images_data 190 9.2 0.007 0.007 10.765 10.932 dbcsr_matrix_vector_mult_local 310 10.0 10.456 10.689 10.460 10.693 ls_scf_init_scf 1 4.0 0.000 0.000 10.686 10.686 hybrid_alltoall_any 201 10.0 6.888 6.978 10.357 10.528 tb_ewald_overlap 6 10.2 9.910 9.915 9.910 9.915 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.563 8.568 calculate_norms 380 9.2 8.171 8.217 8.171 8.217 dbcsr_finalize 277 7.6 0.094 0.096 8.005 8.156 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.792 7.794 dbcsr_merge_all 247 8.6 1.550 1.715 7.359 7.493 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.455 7.456 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.818 6.836 build_neighbor_lists_sab_tbe 1 5.0 6.605 6.609 6.605 6.609 setup_rec_index_2d 190 8.2 5.616 5.639 5.616 5.639 dbcsr_copy 443 8.0 0.993 1.003 5.271 5.298 dbcsr_special_finalize 285 9.2 0.005 0.005 5.106 5.142 dbcsr_sort_indices 643 10.1 4.986 5.026 4.986 5.026 dbcsr_add_d 130 6.0 0.001 0.001 4.651 4.813 dbcsr_add_anytype 130 7.0 1.948 1.949 4.651 4.812 dbcsr_mm_accdrv_process 8119 10.0 0.485 0.566 4.743 4.783 dbcsr_data_new 3509 9.3 4.696 4.768 4.696 4.768 dbcsr_dot 66 6.3 4.183 4.219 4.493 4.550 dbcsr_copy_into_existing 5 8.0 4.266 4.302 4.266 4.302 dbcsr_mm_accdrv_process_sort 8119 11.0 4.194 4.217 4.194 4.217 mp_waitall_1 2666 10.6 4.047 4.182 4.047 4.182 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.671 3.784 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.671 3.784 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.638 3.751 dbcsr_mm_accdrv_init 95 11.2 0.214 0.241 3.638 3.750 tree_to_linear_d 11 10.5 3.711 3.726 3.711 3.726 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=175.957, 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=87.44, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.216, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.764, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.456, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.91, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.171, 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 0.004 0.005 52.259 52.259 lib_test 1 2.0 0.000 0.000 52.247 52.252 dbcsr_run_tests 3 3.0 0.000 0.000 52.246 52.252 test_multiplies_multiproc 3 4.0 0.001 0.001 40.269 40.345 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.196 31.205 multiply_cannon 9 6.0 0.392 0.393 20.480 21.174 multiply_cannon_loop 9 7.0 0.003 0.003 18.942 19.504 multiply_cannon_multrec 18 8.0 10.140 10.707 17.682 18.253 dbcsr_make_random_matrix 9 4.0 8.260 8.340 11.827 11.905 dbcsr_finalize 27 5.7 0.001 0.001 7.974 8.081 dbcsr_merge_all 18 6.5 3.918 3.969 7.859 7.968 dbcsr_mm_accdrv_process 8199 9.0 1.262 1.380 7.319 7.319 dbcsr_redistribute 9 5.0 3.768 3.774 6.301 6.305 make_m2s 18 6.0 0.001 0.001 5.327 5.328 make_images 18 7.0 0.409 0.414 5.292 5.294 dbcsr_mm_accdrv_process_sort 8199 10.0 4.966 4.968 4.966 4.968 make_images_data 18 8.0 0.001 0.001 3.125 3.134 hybrid_alltoall_any 18 9.0 2.576 2.581 3.083 3.091 mp_alltoall_d11v 27 6.0 2.250 2.251 2.250 2.251 dbcsr_data_copy_aa2 18 7.5 1.856 2.020 1.856 2.020 tree_to_linear_d 9 7.0 1.939 1.942 1.939 1.942 dbcsr_data_release 507 7.7 1.501 1.508 1.501 1.508 mp_sum_l 61 4.9 0.712 1.356 0.712 1.356 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.711 1.355 jit_kernel_multiply 6 10.0 1.091 1.211 1.091 1.211 dbcsr_data_new 354 7.4 1.042 1.172 1.042 1.172 dbcsr_checksum 6 5.0 1.072 1.084 1.084 1.085 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.259, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.207, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.14, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.26, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.966, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.918, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.768, 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 0.047 0.047 221.583 221.583 qs_mol_dyn_low 1 2.0 0.004 0.004 219.884 219.922 qs_forces 6 3.8 0.001 0.001 133.819 133.819 qs_energies 6 4.8 0.001 0.001 126.138 126.138 scf_env_do_scf 6 5.8 0.000 0.000 118.858 118.858 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 111.319 111.319 velocity_verlet 5 3.0 0.003 0.004 108.030 108.084 rebuild_ks_matrix 119 8.1 0.001 0.001 91.828 91.829 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.021 91.827 91.829 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.637 86.639 fft_wrap_pw1pw2 2059 12.4 0.044 0.046 72.762 72.834 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.721 69.825 qs_vxc_create 119 10.1 0.004 0.004 58.164 58.165 xc_vxc_pw_create 119 11.1 1.620 1.627 58.161 58.161 qmmm_el_coupling 6 3.8 0.000 0.000 46.543 46.544 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 46.537 46.538 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 44.838 44.983 xc_pw_derive 714 13.1 0.010 0.010 40.452 40.455 qmmm_elec_gaussian_low_G 6 6.8 39.570 39.771 39.570 39.771 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.695 10.765 39.088 39.171 qmmm_forces 6 3.8 0.002 0.002 36.576 36.576 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 35.554 36.187 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.038 34.696 pw_gpu_r3dc1d_3d_ps 964 14.0 9.648 9.711 33.617 33.626 xc_rho_set_and_dset_create 119 12.1 2.583 2.585 29.132 29.153 qmmm_forces_gaussian_low_G 6 6.8 28.242 29.020 28.242 29.020 xc_pw_divergence 119 12.1 0.006 0.006 26.999 27.001 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.306 24.552 calculate_rho_elec 119 8.3 1.203 1.203 24.306 24.551 mp_alltoall_z22v 2059 16.4 18.890 18.908 18.890 18.908 density_rs2pw 119 9.3 0.008 0.008 17.911 18.135 sum_up_and_integrate 119 10.1 0.002 0.003 16.638 16.664 integrate_v_rspace 119 11.1 0.021 0.021 16.455 16.481 x_to_yz 1095 15.8 2.229 2.242 12.549 12.560 dbcsr_multiply_generic 2598 12.3 0.106 0.107 11.936 12.099 potential_pw2rs 119 12.1 0.035 0.036 10.776 10.777 multiply_cannon 2598 13.3 0.242 0.242 10.162 10.392 yz_to_x 964 15.0 1.746 1.747 10.316 10.360 multiply_cannon_loop 2598 14.3 0.282 0.285 9.629 9.857 qs_ks_ddapc 119 10.1 0.003 0.003 9.766 9.790 pw_gpu_sf 1095 15.8 8.800 8.844 8.800 8.844 pw_gpu_fg 964 15.0 8.374 8.397 8.374 8.397 init_scf_loop 6 6.8 0.000 0.000 7.535 7.536 qs_scf_new_mos 113 7.2 0.001 0.001 7.424 7.425 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.423 7.424 multiply_cannon_multrec 5196 15.3 3.349 3.430 7.118 7.221 pw_gpu_ffc 1095 15.8 7.027 7.149 7.027 7.149 ot_scf_mini 113 9.2 0.002 0.002 7.123 7.124 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.796 5.916 qmmm_forces_with_gaussian_LG 6 7.8 5.796 5.916 5.796 5.916 xc_functional_eval 238 13.1 0.003 0.003 5.691 5.695 grid_integrate_task_list 119 12.1 5.658 5.685 5.658 5.685 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.268 5.325 qmmm_elec_with_gaussian_LG 6 7.8 5.268 5.325 5.268 5.325 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.223 5.223 pw_gpu_cff 964 15.0 5.208 5.219 5.208 5.219 grid_collocate_task_list 119 9.3 5.135 5.144 5.135 5.144 ot_mini 113 10.2 0.001 0.001 5.007 5.008 init_scf_run 6 5.8 0.000 0.000 4.929 4.929 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.928 4.928 pw_poisson_solve 125 9.9 0.003 0.003 4.773 4.777 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=221.583, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=114.538, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=39.57, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.242, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.89, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.695, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.648, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 5057d1218b3d ---> d79db2d4f682 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1ea03baa2a55 ---> Removed intermediate container 1ea03baa2a55 ---> e5180f680532 Step 47/47 : ENTRYPOINT [] ---> Running in 720bce2e47bc ---> Removed intermediate container 720bce2e47bc ---> 7e6fb75bcaa9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 7e6fb75bcaa9 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: 2026-08-04 08:19:04+00:00