StartDate: 2026-07-18 06:07:06+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 91110302175ac84db4f2acd14af165957a4d7544 CommitTime: 2026-07-17 23:04:52 +0200 CommitAuthor: dependabot[bot] CommitSubject: Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=91110302175ac84db4f2acd14af165957a4d7544 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 423.1MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: 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 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : 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 ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb Step 12/46 : 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 ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9af7ee0091f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9f81cd9ff682 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 50d2d0f800de Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 1c379957b923 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 0e847d68e766 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> f67f528b2829 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 746d6b0f3144 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7ca578a45d5a Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 49a445ce1674 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 6d32b4b6a8d5 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ad7983654864 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a15c4afb8dbd Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 83ef374241fa Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 4db346b603a5 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 3d1305556f87 Step 34/46 : COPY ./src ./src ---> 17763ad07e83 Step 35/46 : COPY ./data ./data ---> 966dbceee96c Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 8c05e4d43812 Step 37/46 : COPY ./cmake ./cmake ---> a4961f1228e5 Step 38/46 : COPY ./CMakeLists.txt . ---> b328ef4ff13e Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 051d251897ab Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in b7af817b293f ==================== 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 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/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 "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/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 -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- 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-7.0.0/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 "2.1.1") 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-0.3.33/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-0.6.0/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-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/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-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/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-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/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-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - 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 (13.9s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container b7af817b293f ---> 3da170cfbbdf Step 41/46 : COPY ./benchmarks ./benchmarks ---> 9dd9b046f192 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> c3b2137ebb14 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 948296a1a824 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 637e326743ff ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.031 107.250 107.250 qs_mol_dyn_low 1 2.0 0.005 0.005 106.777 106.780 qs_forces 11 3.9 0.002 0.002 106.724 106.724 qs_energies 11 4.9 0.001 0.001 95.232 95.234 scf_env_do_scf 11 5.9 0.001 0.001 79.305 79.305 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 67.751 67.751 velocity_verlet 10 3.0 0.002 0.002 65.810 65.829 rebuild_ks_matrix 119 8.3 0.001 0.001 29.262 29.265 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 29.261 29.264 dbcsr_multiply_generic 2286 12.5 0.157 0.157 28.416 28.519 qs_ks_update_qs_env 119 7.6 0.001 0.001 27.186 27.187 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.009 23.012 calculate_rho_elec 119 8.7 0.906 0.906 23.008 23.011 qs_scf_new_mos 108 7.5 0.001 0.001 22.776 22.781 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.775 22.780 ot_scf_mini 108 9.5 0.003 0.003 20.569 20.570 fft_wrap_pw1pw2 1201 11.6 0.025 0.026 18.017 18.050 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 15.486 15.550 sum_up_and_integrate 119 10.3 0.003 0.003 15.073 15.160 integrate_v_rspace 119 11.3 0.362 0.366 14.969 15.056 multiply_cannon 2286 13.5 0.373 0.379 13.768 13.831 make_m2s 4572 13.5 0.047 0.048 12.781 12.832 make_images 4572 14.5 1.251 1.279 12.594 12.643 multiply_cannon_loop 2286 14.5 0.279 0.285 12.471 12.480 density_rs2pw 119 9.7 0.009 0.009 11.837 11.993 ot_mini 108 10.5 0.001 0.001 11.632 11.636 init_scf_loop 11 6.9 0.000 0.000 11.463 11.463 grid_collocate_task_list 119 9.7 10.240 10.376 10.240 10.376 pw_gpu_r3dc1d_3d_ps 606 13.1 2.626 2.772 9.248 9.267 pw_gpu_c1dr3d_3d_ps 595 14.2 2.489 2.633 8.736 8.751 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.054 8.211 hybrid_alltoall_any 4725 16.4 5.550 5.906 7.948 8.081 make_images_data 4572 15.5 0.061 0.062 7.803 7.944 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.920 7.920 prepare_preconditioner 11 7.9 0.000 0.000 7.892 7.902 make_preconditioner 11 8.9 0.000 0.000 7.892 7.902 grid_integrate_task_list 119 12.3 7.543 7.632 7.543 7.632 init_scf_run 11 5.9 0.000 0.000 7.279 7.279 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.278 7.279 qs_ot_get_derivative 108 11.5 0.002 0.002 7.146 7.150 potential_pw2rs 119 12.3 0.041 0.041 7.063 7.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.641 6.924 multiply_cannon_multrec 4572 15.5 2.217 2.230 6.663 6.680 mp_alltoall_z22v 1201 15.6 5.133 5.463 5.133 5.463 mp_waitall_1 64495 16.9 4.385 4.941 4.385 4.941 ot_diis_step 108 11.5 0.006 0.006 4.456 4.456 wfi_extrapolate 11 7.9 0.002 0.002 4.405 4.405 build_core_ppl_forces 11 5.9 4.106 4.219 4.106 4.219 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.986 4.035 dbcsr_mm_accdrv_process 9594 16.2 1.263 1.558 3.938 3.939 dbcsr_complete_redistribute 329 12.2 1.338 1.360 3.599 3.893 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.855 3.862 apply_single 119 13.6 0.001 0.001 3.855 3.861 calculate_dm_sparse 119 9.5 0.001 0.001 3.656 3.665 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.561 3.569 qs_ot_get_p 119 10.4 0.002 0.002 3.495 3.500 multiply_cannon_sync_h2d 4572 15.5 3.345 3.375 3.345 3.375 yz_to_x 606 14.1 0.513 0.546 3.158 3.312 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.276 3.276 transfer_rs2pw 487 10.6 0.009 0.009 2.981 3.176 x_to_yz 595 15.2 0.518 0.555 3.005 3.111 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.017 3.018 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.792 2.806 pw_poisson_solve 119 10.3 0.003 0.004 2.751 2.761 transfer_rs2pw_140 130 11.5 1.782 1.895 2.462 2.712 qs_create_task_list 11 7.9 0.000 0.000 2.642 2.702 generate_qs_task_list 11 8.9 1.189 1.204 2.642 2.702 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.481 2.482 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.439 cp_fm_cholesky_invert 11 10.9 2.422 2.422 2.422 2.422 calculate_first_density_matrix 1 7.0 0.000 0.000 2.405 2.405 jit_kernel_multiply 10 15.3 2.040 2.335 2.040 2.335 dbcsr_special_finalize 6858 15.5 0.045 0.045 2.217 2.255 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.244 2.244 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.154 2.168 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.879 2.165 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=107.25, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=74.399, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.24, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.543, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.55, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=5.133, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_waitall_1", label="mp_waitall_1", y=4.385, 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 0.034 0.035 97.198 97.198 qs_mol_dyn_low 1 2.0 0.005 0.005 96.726 96.729 qs_forces 11 3.9 0.002 0.002 96.675 96.675 qs_energies 11 4.9 0.001 0.001 85.096 85.097 scf_env_do_scf 11 5.9 0.001 0.001 68.397 68.397 velocity_verlet 10 3.0 0.002 0.002 61.393 61.411 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 56.704 56.704 rebuild_ks_matrix 107 8.3 0.001 0.001 25.938 25.941 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.020 25.937 25.940 dbcsr_multiply_generic 1966 12.4 0.141 0.142 24.720 24.785 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.771 23.772 qs_scf_new_mos 96 7.5 0.001 0.001 19.747 19.747 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.746 19.746 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.144 18.148 calculate_rho_elec 107 8.7 0.812 0.814 18.144 18.148 ot_scf_mini 96 9.5 0.003 0.003 17.852 17.853 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.783 15.812 sum_up_and_integrate 107 10.3 0.003 0.003 13.757 13.801 integrate_v_rspace 107 11.3 0.330 0.330 13.667 13.711 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.503 13.545 multiply_cannon 1966 13.4 0.328 0.329 12.400 12.408 init_scf_loop 11 6.9 0.000 0.000 11.600 11.601 multiply_cannon_loop 1966 14.4 0.242 0.243 11.378 11.408 make_m2s 3932 13.4 0.042 0.043 10.689 10.721 make_images 3932 14.4 1.116 1.124 10.521 10.552 density_rs2pw 107 9.7 0.008 0.008 10.317 10.429 ot_mini 96 10.5 0.001 0.001 10.379 10.380 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.004 9.004 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.180 8.317 prepare_preconditioner 11 7.9 0.000 0.000 8.131 8.138 make_preconditioner 11 8.9 0.000 0.000 8.131 8.138 pw_gpu_r3dc1d_3d_ps 546 13.1 2.271 2.291 8.094 8.108 pw_gpu_c1dr3d_3d_ps 535 14.2 2.147 2.174 7.659 7.675 grid_integrate_task_list 107 12.3 7.178 7.221 7.178 7.221 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.842 7.132 grid_collocate_task_list 107 9.7 6.975 7.064 6.975 7.064 init_scf_run 11 5.9 0.000 0.000 6.959 6.959 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.958 6.958 hybrid_alltoall_any 4079 16.3 4.733 4.759 6.466 6.466 qs_ot_get_derivative 96 11.5 0.002 0.002 6.405 6.407 make_images_data 3932 15.4 0.052 0.053 6.316 6.326 potential_pw2rs 107 12.3 0.037 0.038 6.159 6.160 multiply_cannon_multrec 3932 15.4 1.870 1.921 6.141 6.142 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.520 4.679 mp_alltoall_z22v 1081 15.6 4.224 4.326 4.224 4.326 build_core_ppl_forces 11 5.9 4.168 4.266 4.168 4.266 dbcsr_complete_redistribute 317 12.2 1.401 1.404 3.900 4.211 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.039 4.095 wfi_extrapolate 11 7.9 0.002 0.002 4.075 4.075 ot_diis_step 96 11.5 0.005 0.006 3.949 3.949 dbcsr_mm_accdrv_process 8450 16.1 0.478 0.647 3.887 3.933 qs_create_task_list 11 7.9 0.000 0.000 3.603 3.710 generate_qs_task_list 11 8.9 1.518 1.537 3.603 3.710 mp_waitall_1 55487 16.8 3.448 3.505 3.448 3.505 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.485 3.494 apply_single 107 13.6 0.001 0.001 3.485 3.494 calculate_dm_sparse 107 9.5 0.001 0.001 3.342 3.343 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.257 3.258 multiply_cannon_sync_h2d 3932 15.4 3.043 3.112 3.043 3.112 copy_dbcsr_to_fm 147 11.2 0.004 0.004 3.060 3.088 qs_ot_get_p 107 10.4 0.001 0.001 3.066 3.068 jit_kernel_multiply 13 15.8 2.842 3.052 2.842 3.052 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.921 2.922 transfer_rs2pw 439 10.6 0.008 0.008 2.606 2.757 yz_to_x 546 14.1 0.441 0.450 2.587 2.633 x_to_yz 535 15.2 0.431 0.434 2.509 2.554 pw_poisson_solve 107 10.3 0.003 0.003 2.472 2.473 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.421 2.448 calculate_first_density_matrix 1 7.0 0.000 0.000 2.428 2.428 cp_fm_cholesky_invert 11 10.9 2.421 2.422 2.421 2.422 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.341 2.341 transfer_rs2pw_140 118 11.5 1.547 1.583 2.166 2.339 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.907 2.201 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.141 2.142 build_core_ppl 11 7.9 2.094 2.138 2.094 2.138 qs_ot_p2m_diag 44 11.0 0.078 0.079 1.982 1.983 dbcsr_special_finalize 5898 15.4 0.037 0.038 1.947 1.955 build_kinetic_matrix_low 22 6.9 1.833 1.838 1.944 1.948 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=97.198, 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=69.91999999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.178, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.975, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.733, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.224, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.168, 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 0.050 0.051 252.649 252.649 qs_mol_dyn_low 1 2.0 0.005 0.005 251.807 251.809 qs_forces 11 3.9 0.002 0.002 251.751 251.751 qs_energies 11 4.9 0.001 0.001 218.775 218.776 velocity_verlet 10 3.0 0.002 0.002 198.387 198.407 scf_env_do_scf 11 5.9 0.001 0.002 196.680 196.681 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 171.092 171.092 rebuild_ks_matrix 117 8.5 0.001 0.001 129.474 129.486 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 129.473 129.485 qs_ks_update_qs_env 120 7.8 0.002 0.002 115.279 115.287 fft_wrap_pw1pw2 2000 12.9 0.051 0.052 72.720 72.795 qs_vxc_create 117 10.5 0.004 0.004 69.091 69.091 xc_vxc_pw_create 117 11.5 1.552 1.558 69.087 69.087 fft_wrap_pw1pw2_200 1298 14.3 0.010 0.011 68.754 68.835 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.867 62.873 calculate_rho_elec 117 8.9 1.309 1.311 62.866 62.872 sum_up_and_integrate 117 10.5 0.003 0.003 45.316 45.376 integrate_v_rspace 117 11.5 0.230 0.230 45.120 45.177 grid_collocate_task_list 117 9.9 42.011 42.147 42.011 42.147 xc_rho_set_and_dset_create 117 12.5 1.027 1.038 40.456 40.477 xc_pw_derive 702 13.5 0.011 0.011 40.252 40.298 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.317 11.354 39.097 39.114 pw_gpu_r3dc1d_3d_ps 947 14.5 10.174 10.245 33.557 33.617 grid_integrate_task_list 117 12.5 33.278 33.337 33.278 33.337 xc_pw_divergence 117 12.5 0.007 0.007 26.639 26.679 init_scf_loop 14 6.8 0.001 0.001 25.514 25.514 mp_alltoall_z22v 2000 16.9 20.882 21.267 20.882 21.267 dbcsr_multiply_generic 2035 12.5 0.157 0.157 19.846 19.937 density_rs2pw 117 9.9 0.011 0.011 19.512 19.655 xc_functional_eval 117 13.5 0.002 0.002 18.400 18.430 pbe_lda_eval 117 14.5 18.398 18.428 18.398 18.428 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.683 17.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.046 15.048 qs_scf_new_mos 106 7.8 0.001 0.001 14.608 14.614 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.606 14.613 x_to_yz 1053 16.2 2.422 2.425 13.639 13.893 ot_scf_mini 106 9.8 0.003 0.003 13.095 13.102 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.162 12.162 yz_to_x 947 15.5 1.967 1.971 11.631 11.764 potential_pw2rs 117 12.5 0.066 0.066 11.611 11.612 multiply_cannon 2035 13.5 0.340 0.344 9.760 9.796 init_scf_run 11 5.9 0.000 0.000 9.388 9.389 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.388 9.388 prepare_preconditioner 14 7.8 0.000 0.000 9.287 9.289 make_preconditioner 14 8.8 0.000 0.000 9.287 9.289 build_core_ppl_forces 11 5.9 9.048 9.281 9.048 9.281 multiply_cannon_loop 2035 14.5 0.255 0.256 8.625 8.684 pw_gpu_sf 1053 16.2 8.446 8.651 8.446 8.651 make_m2s 4070 13.5 0.048 0.048 8.458 8.480 make_images 4070 14.5 1.080 1.088 8.265 8.285 ot_mini 106 10.8 0.001 0.001 7.982 7.990 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.706 7.791 wfi_extrapolate 11 7.9 0.002 0.002 7.305 7.305 pw_gpu_fg 947 15.5 6.994 7.043 6.994 7.043 pw_gpu_ffc 1053 16.2 5.674 5.703 5.674 5.703 build_kinetic_matrix_low 22 6.9 5.427 5.439 5.532 5.545 build_overlap_matrix_low 22 6.9 5.385 5.395 5.478 5.487 transfer_rs2pw 479 10.8 0.010 0.011 4.789 5.022 qs_ot_get_derivative 106 11.8 0.002 0.002 4.869 4.873 pw_poisson_solve 117 10.5 0.004 0.004 4.861 4.864 pw_gpu_cff 947 15.5 4.690 4.762 4.690 4.762 make_images_data 4070 15.5 0.058 0.058 4.573 4.603 hybrid_alltoall_any 4213 16.4 3.242 3.262 4.566 4.594 make_full_single_inverse 14 9.8 0.002 0.002 4.551 4.552 multiply_cannon_multrec 4070 15.5 1.760 1.786 4.408 4.409 transfer_rs2pw_200 128 11.7 2.883 2.931 3.980 4.224 pw_derive 1053 13.8 4.129 4.129 4.129 4.129 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.032 4.109 make_full_inverse_cholesky 14 9.8 0.001 0.001 3.882 4.051 mp_waitall_1 57459 16.9 3.708 3.732 3.708 3.732 build_core_ppl 11 7.9 3.512 3.574 3.512 3.574 transfer_pw2rs 479 13.4 0.007 0.007 3.337 3.342 ot_diis_step 106 11.8 0.006 0.006 3.089 3.089 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.911 2.922 arnoldi_generalized_ev 14 10.8 0.001 0.001 2.829 2.831 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.787 2.787 pw_copy 1755 13.0 2.680 2.690 2.680 2.690 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.671 2.686 apply_single 120 13.8 0.001 0.001 2.670 2.686 transfer_pw2rs_200 128 14.1 1.727 1.728 2.675 2.681 dbcsr_complete_redistribute 323 11.8 1.014 1.071 2.469 2.679 qs_create_task_list 11 7.9 0.000 0.000 2.605 2.620 generate_qs_task_list 11 8.9 1.446 1.456 2.605 2.620 gev_build_subspace 23 11.5 0.011 0.011 2.604 2.604 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.391 2.404 2.398 2.410 dbcsr_mm_accdrv_process 9388 16.2 0.334 0.334 2.350 2.369 calculate_dm_sparse 117 9.7 0.001 0.001 2.261 2.262 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.145 2.154 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.141 2.145 pw_poisson_set 118 11.5 0.005 0.005 2.126 2.128 multiply_cannon_sync_h2d 4070 15.5 1.998 2.084 1.998 2.084 pw_integral_ab_c1d_c1d_gs 117 11.5 1.957 1.959 1.987 1.988 qs_ot_get_p 120 10.5 0.001 0.001 1.775 1.788 copy_dbcsr_to_fm 143 10.8 0.004 0.005 1.666 1.723 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.482 1.649 dbcsr_special_finalize 6105 15.5 0.036 0.036 1.614 1.626 pw_axpy 1170 12.0 1.609 1.623 1.609 1.623 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.597 1.602 mp_sendrecv_dv 479 12.8 1.350 1.531 1.350 1.531 dbcsr_merge_single_wm 4070 16.5 0.145 0.148 1.494 1.506 jit_kernel_multiply 13 15.2 1.470 1.484 1.470 1.484 cp_fm_cholesky_invert 14 10.8 1.481 1.481 1.481 1.481 calculate_rho_core 11 7.9 0.173 0.173 1.368 1.461 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.351 1.374 dbcsr_dot 1125 12.2 1.261 1.276 1.352 1.373 calculate_first_density_matrix 1 7.0 0.000 0.000 1.240 1.240 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.110 1.161 dbcsr_finalize 4628 13.9 0.064 0.065 1.027 1.074 dbcsr_sort_data 4070 17.5 1.060 1.072 1.060 1.072 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.853 1.025 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.007 1.008 dbcsr_merge_all 4098 15.1 0.197 0.200 0.911 0.957 build_core_ppnl_forces 11 5.9 0.859 0.881 0.859 0.881 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.878 0.880 mp_alltoall_d11v 1899 13.8 0.861 0.872 0.861 0.872 dbcsr_copy 7812 13.3 0.216 0.216 0.859 0.862 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.850 0.851 calculate_ptrace_kp 234 9.5 0.001 0.001 0.849 0.850 qs_ot_p2m_diag 19 11.0 0.038 0.038 0.815 0.816 grid_create_task_list 11 9.9 0.805 0.808 0.805 0.808 cp_fm_cholesky_decompose 28 10.5 0.747 0.798 0.747 0.798 cp_fm_uplo_to_full 47 13.4 0.576 0.750 0.576 0.750 fft_wrap_pw1pw2_30 234 13.2 0.002 0.002 0.732 0.745 qs_init_subsys 1 2.0 0.001 0.001 0.744 0.744 qs_env_setup 1 3.0 0.000 0.000 0.736 0.737 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.736 0.736 pw_env_rebuild 1 5.0 0.000 0.000 0.735 0.736 mp_sum_d 3821 11.6 0.575 0.720 0.575 0.720 make_images_pack 4070 15.5 0.694 0.695 0.709 0.710 pw_grid_setup 4 6.0 0.000 0.000 0.707 0.707 pw_grid_setup_internal 4 7.0 0.007 0.007 0.695 0.695 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.687 0.687 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.649 0.649 cp_fm_diag_elpa_base 19 14.0 0.639 0.641 0.649 0.649 transfer_rs2pw_70 117 11.9 0.430 0.432 0.627 0.638 make_basis_sm 14 9.3 0.001 0.001 0.622 0.623 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.586 0.587 dbcsr_copy_into_existing 22 7.9 0.583 0.586 0.583 0.586 acc_transpose_blocks 4070 15.5 0.025 0.025 0.558 0.560 pw_grid_sort 4 8.0 0.399 0.419 0.536 0.560 calculate_ecore_overlap 22 5.9 0.002 0.002 0.307 0.557 dbcsr_mm_accdrv_process_sort 9388 17.2 0.546 0.552 0.546 0.552 pw_zero 585 13.0 0.534 0.536 0.534 0.536 transfer_pw2rs_70 117 14.5 0.335 0.338 0.512 0.513 dbcsr_data_copy_aa2 2343 15.5 0.449 0.463 0.449 0.463 dbcsr_sort_indices 10929 16.5 0.458 0.460 0.458 0.460 ot_scf_init 14 7.8 0.002 0.002 0.449 0.452 parallel_gemm_fm_cosma 96 8.9 0.446 0.450 0.446 0.450 compute_matrix_w 11 5.9 0.000 0.000 0.446 0.446 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.446 0.446 reorthogonalize_vectors 10 9.0 0.000 0.000 0.442 0.442 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.267 0.271 0.403 0.408 mp_sum_l 6134 13.5 0.355 0.389 0.355 0.389 mp_alltoall_i22 633 13.6 0.233 0.381 0.233 0.381 dbcsr_desymmetrize_deep 143 11.8 0.099 0.102 0.371 0.373 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.356 0.359 dbcsr_add_d 1795 13.1 0.003 0.004 0.342 0.343 distribute_tasks 11 9.9 0.338 0.340 0.338 0.340 dbcsr_add_anytype 1795 14.1 0.184 0.187 0.338 0.339 integrate_v_core_rspace 11 7.9 0.071 0.071 0.311 0.314 setup_rec_index_2d 4070 14.5 0.309 0.311 0.309 0.311 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.298 0.306 pw_scale 468 12.0 0.304 0.304 0.304 0.304 dbcsr_mm_multrec_finalize 2035 17.5 0.025 0.027 0.293 0.301 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.272 0.276 dbcsr_mm_sched_finalize 2035 18.5 0.262 0.269 0.268 0.274 dbcsr_make_untransposed_blocks 2481 13.4 0.251 0.251 0.263 0.263 acc_transpose_blocks_kernels 4070 16.5 0.054 0.055 0.257 0.258 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=252.649, 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=126.763, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.011, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.278, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.882, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.398, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.317, 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 0.228 0.229 991.047 991.047 qs_mol_dyn_low 1 2.0 0.004 0.004 988.542 988.545 qs_forces 11 3.9 0.002 0.003 988.488 988.488 qs_energies 11 4.9 0.001 0.001 890.288 890.289 scf_env_do_scf 11 5.9 0.001 0.002 848.373 848.375 velocity_verlet 10 3.0 0.002 0.002 785.392 785.411 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 763.703 763.703 rebuild_ks_matrix 117 8.5 0.001 0.001 681.418 681.419 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 681.417 681.418 qs_ks_update_qs_env 119 7.8 0.002 0.002 598.312 598.315 fft_wrap_pw1pw2 3053 12.6 0.078 0.080 481.056 481.241 fft_wrap_pw1pw2_400 1649 13.9 0.013 0.013 461.195 461.304 qs_vxc_create 117 10.5 0.004 0.005 422.347 422.394 xc_vxc_pw_create 117 11.5 5.092 5.108 422.343 422.389 xc_rho_set_and_dset_create 117 12.5 7.084 7.094 280.444 280.480 qs_rho_update_rho_low 117 7.9 0.002 0.002 247.846 247.847 calculate_rho_elec 234 8.9 7.097 7.099 247.845 247.845 pw_gpu_c1dr3d_3d_ps 1521 15.1 137.473 137.538 240.734 240.862 pw_gpu_r3dc1d_3d_ps 1532 14.1 139.258 139.269 240.221 240.277 xc_pw_derive 702 13.5 0.013 0.013 205.373 205.436 sum_up_and_integrate 117 10.5 0.006 0.006 199.625 199.906 integrate_v_rspace 234 11.5 0.458 0.458 198.591 198.858 density_rs2pw 234 9.9 0.024 0.024 186.061 186.507 xc_functional_eval 234 13.5 0.004 0.004 166.585 166.601 libxc_lda_eval 234 14.5 166.574 166.591 166.581 166.598 xc_pw_divergence 117 12.5 0.008 0.008 135.213 135.224 potential_pw2rs 234 12.5 0.317 0.319 109.426 109.560 grid_integrate_task_list 234 12.5 88.706 89.107 88.706 89.107 init_scf_loop 13 6.8 0.001 0.001 84.594 84.594 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 83.958 83.959 mp_alltoall_z22v 3053 16.6 81.886 81.904 81.886 81.904 grid_collocate_task_list 234 9.9 54.491 54.880 54.491 54.880 yz_to_x 1532 15.1 8.918 8.973 50.376 50.458 x_to_yz 1521 16.1 9.570 9.591 49.998 50.138 transfer_rs2pw 947 10.9 0.023 0.023 41.802 42.211 transfer_rs2pw_400 245 11.8 30.072 30.215 36.497 36.881 transfer_pw2rs 947 13.5 0.018 0.018 33.782 33.785 pw_gpu_sf 1521 16.1 33.113 33.203 33.113 33.203 transfer_pw2rs_400 245 14.3 23.955 24.204 30.007 30.029 pw_gpu_fg 1532 15.1 28.802 28.815 28.802 28.815 init_scf_run 11 5.9 0.000 0.000 26.956 26.956 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.955 26.955 wfi_extrapolate 11 7.9 0.002 0.002 23.148 23.148 dbcsr_multiply_generic 2100 12.6 0.157 0.159 21.796 22.113 pw_gpu_cff 1532 15.1 21.615 21.666 21.615 21.666 pw_gpu_ffc 1521 16.1 20.120 20.234 20.120 20.234 pw_poisson_solve 117 10.5 0.004 0.004 18.981 18.988 qs_scf_new_mos 106 7.8 0.001 0.001 15.797 15.803 qs_scf_loop_do_ot 106 8.8 0.001 0.001 15.796 15.802 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 15.662 15.722 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.388 14.388 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 14.082 14.233 ot_scf_mini 106 9.8 0.003 0.003 14.189 14.195 pw_derive 1053 13.8 12.894 12.903 12.894 12.903 multiply_cannon 2100 13.6 0.356 0.367 10.422 10.458 mp_waitall_1 59747 17.0 10.045 10.210 10.045 10.210 pw_copy 2223 13.1 9.964 9.977 9.964 9.977 pw_integral_ab_c1d_c1d_gs 117 11.5 8.912 8.968 9.280 9.294 prepare_preconditioner 13 7.8 0.000 0.000 9.256 9.263 make_preconditioner 13 8.8 0.000 0.000 9.256 9.263 make_m2s 4200 13.6 0.046 0.047 9.232 9.249 multiply_cannon_loop 2100 14.6 0.262 0.263 9.206 9.207 make_images 4200 14.6 1.127 1.132 9.038 9.057 ot_mini 106 10.8 0.001 0.001 8.641 8.643 mp_sendrecv_dv 947 12.9 7.830 8.403 7.830 8.403 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.763 7.789 pw_poisson_set 118 11.5 0.007 0.007 7.233 7.239 build_core_ppl_forces 11 5.9 6.585 6.731 6.585 6.731 pw_axpy 1638 11.7 6.472 6.477 6.472 6.477 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.234 6.244 calculate_rho_core 11 7.9 0.457 0.457 5.591 5.604 hybrid_alltoall_any 4338 16.5 3.700 3.785 5.173 5.219 qs_ot_get_derivative 106 11.8 0.002 0.002 5.196 5.198 make_images_data 4200 15.6 0.057 0.057 5.140 5.182 build_kinetic_matrix_low 22 6.9 4.658 4.702 4.757 4.800 build_overlap_matrix_low 22 6.9 4.628 4.632 4.710 4.714 multiply_cannon_multrec 4200 15.6 1.902 1.904 4.608 4.625 transfer_rs2pw_140 234 11.9 3.356 3.358 4.483 4.539 make_full_single_inverse 13 9.8 0.002 0.002 4.407 4.410 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.932 4.100 ot_diis_step 106 11.8 0.006 0.006 3.420 3.420 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.178 3.186 transfer_pw2rs_140 234 14.5 1.952 1.961 3.074 3.089 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.992 2.999 apply_single 119 13.8 0.001 0.001 2.991 2.999 dbcsr_complete_redistribute 312 11.8 1.120 1.135 2.653 2.832 arnoldi_generalized_ev 13 10.8 0.000 0.001 2.730 2.731 build_core_ppl 11 7.9 2.651 2.688 2.651 2.688 dbcsr_sym_matrix_vector_mult 1206 12.5 0.037 0.037 2.685 2.686 gev_build_subspace 22 11.5 0.010 0.010 2.514 2.514 multiply_cannon_sync_h2d 4200 15.6 2.372 2.497 2.372 2.497 dbcsr_mm_accdrv_process 9484 16.3 0.602 0.870 2.371 2.389 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.381 2.387 pw_zero 702 12.6 2.363 2.366 2.363 2.366 calculate_dm_sparse 117 9.7 0.001 0.001 2.362 2.364 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.285 2.306 2.291 2.312 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.234 2.239 qs_init_subsys 1 2.0 0.001 0.001 2.179 2.179 qs_env_setup 1 3.0 0.000 0.000 2.168 2.169 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.168 2.168 pw_env_rebuild 1 5.0 0.000 0.000 2.167 2.168 pw_grid_setup 4 6.0 0.000 0.000 2.100 2.101 pw_grid_setup_internal 4 7.0 0.022 0.023 2.067 2.068 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.965 1.988 qs_create_task_list 11 7.9 0.000 0.000 1.882 1.924 generate_qs_task_list 11 8.9 0.945 0.957 1.882 1.924 qs_ot_get_p 119 10.6 0.001 0.001 1.874 1.874 dbcsr_special_finalize 6300 15.6 0.037 0.037 1.721 1.744 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.543 1.715 pw_grid_sort 4 8.0 1.249 1.253 1.683 1.689 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.682 1.683 dbcsr_merge_single_wm 4200 16.6 0.145 0.148 1.600 1.622 integrate_v_core_rspace 11 7.9 0.158 0.158 1.520 1.521 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.353 1.498 mp_sum_d 3885 11.5 1.336 1.484 1.336 1.484 jit_kernel_multiply 13 15.1 1.212 1.465 1.212 1.465 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.410 1.425 dbcsr_dot 1134 12.2 1.277 1.278 1.371 1.387 pw_scale 585 11.9 1.332 1.346 1.332 1.346 cp_fm_cholesky_invert 13 10.8 1.334 1.334 1.334 1.334 calculate_first_density_matrix 1 7.0 0.000 0.000 1.235 1.235 dbcsr_sort_data 4200 17.6 1.169 1.192 1.169 1.192 dbcsr_finalize 4788 14.0 0.067 0.067 1.118 1.145 mp_sum_l 6329 13.5 0.842 1.120 0.842 1.120 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.916 1.080 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.033 1.036 dbcsr_merge_all 4261 15.2 0.218 0.224 0.999 1.025 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=991.047, 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=377.15, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=166.574, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=139.258, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=137.473, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.706, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=81.886, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 120.140 120.140 qs_energies 1 2.0 0.000 0.000 119.781 119.783 mp2_main 1 3.0 0.000 0.000 112.834 112.836 mp2_gpw_main 1 4.0 0.000 0.000 111.038 111.039 rpa_ri_compute_en 1 5.0 0.000 0.000 102.302 102.304 rpa_num_int 1 6.0 0.001 0.001 102.292 102.294 dbt_total 2336 9.6 0.024 0.024 81.791 81.791 compute_mat_P_omega 1 7.0 0.002 0.002 80.278 80.280 compute_mat_P_omega_contract 10 8.0 5.854 5.916 79.936 79.948 dbt_contract 787 11.0 0.053 0.053 53.511 53.513 dbt_tas_total 1149 12.2 0.166 0.167 41.544 41.544 dbt_tas_multiply 807 12.1 0.003 0.004 40.780 40.780 dbt_tas_dbm 807 14.1 0.007 0.007 30.791 30.792 dbt_copy 1107 10.7 0.091 0.099 29.053 29.326 dbm_multiply 807 16.1 29.004 29.219 29.004 29.219 compute_mat_P_omega_calc_M_occ 250 9.0 5.838 5.902 27.994 27.994 dbt_tas_mm_1N 524 15.1 0.003 0.003 19.342 19.627 dbt_reshape 594 11.8 7.552 7.581 18.748 18.841 compute_mat_P_omega_calc_M_vir 250 9.0 0.002 0.002 17.349 17.350 dbt_tas_reserve_blocks_index 3266 14.3 0.718 0.718 15.047 15.428 compute_QP_energies 1 7.0 0.000 0.000 15.328 15.328 compute_self_energy_cubic_gw 1 8.0 0.128 0.130 15.328 15.328 dbm_reserve_blocks 3634 15.3 14.652 15.036 14.652 15.036 dbt_reserve_blocks_index 2347 13.0 0.359 0.363 12.719 12.895 dbt_reserve_blocks_index_array 2289 12.1 0.013 0.013 12.494 12.700 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 10.601 10.601 dbt_crop 1042 12.0 7.082 7.190 10.117 10.287 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 8.723 8.724 dbt_tas_mm_2 251 15.0 0.003 0.003 8.670 8.670 mp_waitall_2 2656 15.9 8.470 8.493 8.470 8.493 dbt_communicate_buffer 594 12.8 0.014 0.014 7.697 7.720 contract_cubic_gw 21 9.0 0.000 0.000 7.019 7.019 scf_env_do_scf 1 3.0 0.000 0.000 6.364 6.364 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.364 6.364 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 6.276 6.276 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 6.011 6.014 dbt_tas_copy 511 11.5 2.774 2.897 5.263 5.589 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.796 4.859 multiply_cannon 30 9.1 0.010 0.016 4.556 4.616 multiply_cannon_loop 30 10.1 0.005 0.005 4.489 4.550 mp_sync 8688 11.6 3.296 3.973 3.296 3.973 multiply_cannon_multrec 60 11.1 0.257 0.258 3.876 3.944 get_2c_integrals 1 6.0 0.000 0.000 3.837 3.837 convert_to_new_pgrid 2421 14.1 0.041 0.042 3.654 3.770 dbm_copy 1614 15.1 3.613 3.730 3.613 3.730 dbt_split_copyback 70 10.6 1.041 1.047 3.575 3.588 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.306 3.365 jit_kernel_multiply 17 11.6 3.276 3.335 3.276 3.335 qs_scf_new_mos 17 5.0 0.000 0.000 3.202 3.257 trace_sigma_gw 21 9.0 0.418 0.423 3.128 3.128 compute_2c_integrals 1 7.0 0.000 0.000 3.027 3.027 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.239 0.246 2.666 2.844 dbt_tas_reserve_blocks_templat 551 12.6 0.070 0.070 2.550 2.751 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.590 2.602 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.590 2.594 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.558 2.561 rebuild_ks_matrix 17 6.0 0.000 0.000 2.550 2.553 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.414 2.422 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=120.14, 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=53.379999999999995, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=29.004, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=14.652, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.47, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.552, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.082, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.029 222.735 222.735 qs_forces 1 2.0 0.000 0.000 222.195 222.195 rebuild_ks_matrix 7 6.6 0.000 0.000 217.826 217.826 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 217.826 217.826 hfx_ks_matrix 7 8.6 0.000 0.000 213.583 213.598 dbt_total 849 11.0 0.011 0.011 158.620 158.620 hfx_ri_update_ks 7 9.6 0.000 0.000 121.509 121.509 hfx_ri_update_ks_Pmat 7 10.6 24.842 24.880 121.503 121.504 qs_energies 1 3.0 0.000 0.000 115.588 115.588 scf_env_do_scf 1 4.0 0.000 0.000 113.476 113.476 qs_ks_update_qs_env 8 6.0 0.000 0.000 111.267 111.267 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 106.568 106.568 hfx_ri_update_forces 1 7.0 1.156 1.172 92.071 92.087 dbt_contract 207 12.4 0.065 0.066 90.274 90.274 dbt_tas_total 369 13.4 0.095 0.095 74.025 74.025 dbt_tas_multiply 216 13.5 0.001 0.001 70.939 70.940 dbt_copy 423 11.8 0.062 0.066 63.133 63.772 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 60.832 60.832 dbt_tas_dbm 216 15.5 0.002 0.002 54.969 54.969 hfx_ri_forces_Pmat_3c 1 8.0 4.067 4.194 54.031 54.142 init_scf_loop 2 5.0 0.000 0.000 52.642 52.642 dbm_multiply 216 17.5 51.787 52.003 51.787 52.003 dbt_reshape 175 13.2 20.967 21.146 47.407 47.751 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.362 33.362 precalc_derivatives 1 8.0 2.083 2.153 31.153 31.156 mp_waitall_2 1022 16.5 24.339 24.605 24.339 24.605 dbt_tas_mm_2 91 16.5 0.001 0.001 22.600 22.600 dbt_tas_reserve_blocks_index 1323 15.4 1.870 1.880 21.969 22.229 dbm_reserve_blocks 1491 16.3 20.771 21.039 20.771 21.039 dbt_communicate_buffer 175 14.2 0.005 0.005 19.850 20.078 dbt_crop 372 13.7 14.288 14.454 19.087 19.403 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.374 18.374 dbt_tas_mm_3T 77 17.1 0.001 0.001 17.400 17.943 dbt_reserve_blocks_index 889 14.5 0.684 0.687 17.884 17.912 dbt_reserve_blocks_index_array 859 13.5 0.009 0.009 17.555 17.573 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.489 17.489 build_3c_derivatives 3 9.0 2.370 2.406 16.606 16.609 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.366 16.366 dbt_tas_mm_3N 37 15.4 0.000 0.000 12.465 12.518 dbt_tas_copy 248 12.5 5.088 5.175 9.599 9.910 mp_sync 2901 12.8 7.649 8.177 7.649 8.177 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.939 5.939 dbt_tas_replicate 168 15.1 2.614 2.655 5.837 5.860 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 5.070 5.073 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.847 1.858 4.913 4.924 dbt_tas_reserve_blocks_templat 266 13.6 0.113 0.114 4.574 4.802 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.510 4.548 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.438 4.467 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=222.735, 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=80.02900000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=51.787, 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=24.842, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=24.339, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.967, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=20.771, 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 0.014 110.553 110.553 qs_energies 1 2.0 0.000 0.000 110.342 110.343 mp2_main 1 3.0 0.000 0.000 103.338 103.339 mp2_gpw_main 1 4.0 0.001 0.001 102.942 102.942 mp2_ri_gpw_compute_in 1 5.0 0.624 0.626 53.584 53.612 mp2_ri_gpw_compute_en 1 5.0 0.114 0.117 49.294 49.323 mp2_ri_gpw_compute_en_RI_loop 1 6.0 15.861 15.973 46.395 46.397 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.016 45.051 45.078 dbcsr_multiply_generic 2666 8.0 0.178 0.181 23.095 23.239 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.167 22.312 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.864 0.876 17.230 17.406 local_gemm 1040 8.0 16.367 16.529 16.367 16.529 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.021 16.266 16.458 make_m2s 5332 9.0 0.058 0.059 13.142 13.216 make_images 5332 10.0 2.462 2.478 12.942 13.014 multiply_cannon 2666 9.0 0.448 0.456 9.219 9.285 hybrid_alltoall_any 6683 11.6 8.540 8.582 8.862 8.904 make_images_data 5332 11.0 0.074 0.075 8.739 8.782 multiply_cannon_loop 2666 10.0 0.213 0.218 7.971 8.029 get_2c_integrals 1 6.0 0.007 0.007 7.907 7.907 integrate_v_rspace 1338 8.0 1.082 1.084 7.833 7.883 fft_wrap_pw1pw2 26668 10.4 0.152 0.156 7.793 7.865 collocate_function 1328 8.0 5.195 5.218 7.253 7.345 compute_2c_integrals 1 7.0 0.007 0.009 7.296 7.296 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 7.061 7.102 mp2_eri_2c_integrate_gpw 1 9.0 2.161 2.178 7.046 7.079 mp2_ri_gpw_compute_en_comm 221 7.0 1.229 1.248 6.474 6.614 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.268 4.311 6.368 6.447 scf_env_do_scf 1 3.0 0.000 0.000 6.075 6.077 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.075 6.077 mp2_ri_gpw_compute_en_ener 1040 7.0 5.592 5.672 5.592 5.672 grid_integrate_task_list 1338 9.0 5.397 5.445 5.397 5.445 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.521 4.597 qs_scf_new_mos 10 5.0 0.000 0.000 4.375 4.381 mp_sendrecv_dm3 442 8.0 4.173 4.298 4.173 4.298 multiply_cannon_multrec 2676 11.0 2.041 2.080 4.171 4.225 pw_gpu_r3dc1d_3d 13282 12.2 3.839 3.901 3.839 3.901 eigensolver 11 5.8 0.002 0.002 3.019 3.020 potential_pw2rs 2666 10.0 0.110 0.111 2.785 2.820 pw_gpu_c1dr3d_3d 13280 12.7 2.667 2.671 2.667 2.671 copy_dbcsr_to_fm 1351 8.0 0.039 0.040 2.556 2.598 replicate_iaK_2intgroup 1 6.0 2.324 2.327 2.449 2.452 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.339 2.340 cp_fm_diag_elpa_base 11 7.8 2.248 2.268 2.338 2.338 fill_local_i_aL 884 7.5 2.309 2.311 2.309 2.311 collocate_single_gaussian 1328 10.0 0.101 0.103 2.280 2.309 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.258 2.309 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.297 2.309 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=110.553, 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=58.796, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.367, 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=15.861, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.54, 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=5.592, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.397, 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 0.094 0.095 210.971 210.971 qs_energies 1 2.0 0.000 0.000 209.713 209.715 scf_env_do_scf 1 3.0 0.000 0.000 195.798 195.799 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 195.798 195.798 qs_ks_update_qs_env 15 5.0 0.000 0.000 106.277 106.383 rebuild_ks_matrix 15 6.0 0.000 0.000 106.049 106.155 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 106.049 106.155 qs_vxc_create 15 8.0 0.063 0.125 62.766 62.829 qs_scf_new_mos 15 5.0 0.001 0.001 57.102 57.256 fft_wrap_pw1pw2 1086 10.0 0.030 0.030 54.999 55.083 calculate_dispersion_nonloc 15 9.0 11.284 11.300 53.749 53.751 eigensolver 15 6.0 0.002 0.003 47.087 47.166 sum_up_and_integrate 15 8.0 0.000 0.001 41.666 41.837 integrate_v_rspace 15 9.0 0.047 0.048 41.639 41.810 grid_integrate_task_list 15 10.0 34.052 34.157 34.052 34.157 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.452 29.452 calculate_rho_elec 16 6.0 0.187 0.187 29.452 29.452 pw_gpu_c1dr3d_3d_ps 585 12.1 5.938 5.940 28.553 28.570 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 28.210 28.255 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.147 28.152 cp_fm_diag_elpa_base 15 8.0 26.061 26.725 28.140 28.141 pw_gpu_r3dc1d_3d_ps 501 11.9 5.484 5.990 26.409 26.475 cp_fm_cholesky_restore 45 7.0 16.746 17.572 16.746 17.572 grid_collocate_task_list 16 7.0 17.302 17.346 17.302 17.346 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.245 14.281 density_rs2pw 16 7.0 0.002 0.002 11.947 12.000 mp_alltoall_z22v 1086 14.0 10.449 11.064 10.449 11.064 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.465 10.465 vdW_energy 15 10.0 10.079 10.126 10.079 10.126 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.113 9.144 pw_gpu_ffc 585 13.1 8.974 8.975 8.974 8.975 xc_vxc_pw_create 15 9.0 0.191 0.191 8.954 8.954 pw_gpu_cff 501 12.9 8.664 8.679 8.664 8.679 potential_pw2rs 15 10.0 0.007 0.008 7.539 7.604 pw_gpu_sf 585 13.1 7.028 7.033 7.028 7.033 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.915 7.030 x_to_yz 585 13.1 1.045 1.045 6.579 6.600 yz_to_x 501 12.9 0.929 0.938 5.844 6.446 pw_gpu_fg 501 12.9 6.358 6.374 6.358 6.374 dbcsr_complete_redistribute 46 8.3 1.851 1.876 6.170 6.286 cp_fm_uplo_to_full 30 8.0 4.269 5.673 4.269 5.673 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.649 5.654 xc_pw_derive 90 11.0 0.001 0.001 5.285 5.285 build_core_ppnl 1 5.0 5.191 5.227 5.191 5.227 xc_rho_set_and_dset_create 15 10.0 0.142 0.143 5.130 5.135 gspace_mixing 14 5.0 0.139 0.139 4.526 4.526 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=210.971, 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=105.52600000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.052, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.061, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.302, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.746, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.284, 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 2.618 2.650 176.560 176.560 qs_energies 1 2.0 0.000 0.000 173.819 173.821 ls_scf 1 3.0 0.000 0.000 165.466 165.468 ls_scf_main 1 4.0 0.001 0.001 153.141 153.142 density_matrix_trs4 5 5.0 0.004 0.004 121.770 121.774 dbcsr_multiply_generic 95 6.2 0.180 0.181 105.390 105.426 multiply_cannon 95 7.2 2.597 2.662 73.900 73.911 multiply_cannon_loop 95 8.2 0.186 0.186 62.084 62.132 multiply_cannon_multrec 190 9.2 47.821 47.910 53.497 53.572 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.350 29.356 make_m2s 190 7.2 0.016 0.016 26.544 26.565 make_images 190 8.2 5.857 6.005 25.950 25.972 matrix_ls_to_qs 5 6.0 0.000 0.000 18.835 19.100 dbcsr_complete_redistribute 11 7.5 11.330 11.538 16.233 16.429 matrix_decluster 5 7.0 0.000 0.000 14.790 14.982 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.715 12.975 arnoldi_extremal 6 6.2 0.000 0.000 12.213 12.216 arnoldi_normal_ev 6 7.2 0.005 0.005 12.213 12.215 rebuild_ks_matrix 6 7.2 0.000 0.000 12.054 12.057 build_dftb_ks_matrix 6 8.2 0.001 0.001 12.054 12.057 build_subspace 12 8.2 0.034 0.035 11.956 11.956 build_dftb_coulomb 6 9.2 0.837 0.847 11.736 11.738 dbcsr_matrix_vector_mult 310 9.0 0.080 0.081 10.881 11.094 make_images_data 190 9.2 0.007 0.007 10.954 11.002 dbcsr_matrix_vector_mult_local 310 10.0 10.372 10.586 10.377 10.590 hybrid_alltoall_any 201 10.0 6.911 7.162 10.532 10.582 tb_ewald_overlap 6 10.2 10.504 10.530 10.504 10.530 ls_scf_init_scf 1 4.0 0.000 0.000 10.513 10.514 dbcsr_finalize 277 7.6 0.103 0.108 8.274 8.450 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 8.288 8.288 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.266 8.275 calculate_norms 380 9.2 7.823 7.882 7.823 7.882 dbcsr_merge_all 247 8.6 1.514 1.616 7.638 7.801 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.207 7.706 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.511 7.512 build_neighbor_lists_sab_tbe 1 5.0 6.999 7.492 6.999 7.492 setup_rec_index_2d 190 8.2 5.203 5.217 5.203 5.217 dbcsr_copy 443 8.0 1.016 1.017 5.074 5.147 dbcsr_special_finalize 285 9.2 0.005 0.006 5.050 5.057 dbcsr_dot 66 6.3 4.123 4.136 4.676 5.039 dbcsr_sort_indices 643 10.1 4.776 4.788 4.776 4.788 dbcsr_add_d 130 6.0 0.001 0.001 4.688 4.781 dbcsr_add_anytype 130 7.0 2.030 2.040 4.687 4.780 dbcsr_mm_accdrv_process 8119 10.0 0.521 0.528 4.551 4.580 mp_waitall_1 2666 10.6 4.125 4.394 4.125 4.394 dbcsr_copy_into_existing 5 8.0 4.045 4.117 4.045 4.117 dbcsr_mm_accdrv_process_sort 8119 11.0 4.030 4.052 4.030 4.052 dbcsr_data_new 3509 9.3 3.994 4.017 3.994 4.017 tree_to_linear_d 11 10.5 3.970 3.990 3.970 3.990 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=176.56, 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=88.71000000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.821, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.33, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.504, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.372, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.823, 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 52.806 52.806 lib_test 1 2.0 0.000 0.000 52.799 52.799 dbcsr_run_tests 3 3.0 0.000 0.001 52.798 52.799 test_multiplies_multiproc 3 4.0 0.001 0.001 41.005 41.006 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.656 31.656 multiply_cannon 9 6.0 0.256 0.491 20.753 21.240 multiply_cannon_loop 9 7.0 0.003 0.003 19.093 19.283 multiply_cannon_multrec 18 8.0 10.246 10.465 17.660 17.823 dbcsr_make_random_matrix 9 4.0 7.973 7.975 11.617 11.617 dbcsr_finalize 27 5.7 0.001 0.001 8.263 8.287 dbcsr_merge_all 18 6.5 4.163 4.181 8.129 8.148 dbcsr_mm_accdrv_process 8199 9.0 1.410 1.458 7.185 7.252 dbcsr_redistribute 9 5.0 3.873 3.891 6.556 6.561 make_m2s 18 6.0 0.001 0.001 5.537 5.546 make_images 18 7.0 0.406 0.407 5.496 5.505 dbcsr_mm_accdrv_process_sort 8199 10.0 4.973 4.984 4.973 4.984 make_images_data 18 8.0 0.001 0.001 3.246 3.248 hybrid_alltoall_any 18 9.0 2.686 2.699 3.197 3.199 mp_alltoall_d11v 27 6.0 2.365 2.365 2.365 2.365 tree_to_linear_d 9 7.0 2.100 2.106 2.100 2.106 dbcsr_data_copy_aa2 18 7.5 1.721 1.728 1.721 1.728 dbcsr_data_release 507 7.7 1.715 1.718 1.715 1.718 dbcsr_data_new 354 7.4 1.113 1.344 1.113 1.344 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=52.806, 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=21.577999999999996, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.246, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.973, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.973, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=4.163, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.873, 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 0.055 0.056 219.889 219.889 qs_mol_dyn_low 1 2.0 0.005 0.005 218.206 218.242 qs_forces 6 3.8 0.001 0.001 135.442 135.442 qs_energies 6 4.8 0.001 0.001 127.837 127.838 scf_env_do_scf 6 5.8 0.000 0.000 120.675 120.675 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 113.135 113.135 velocity_verlet 5 3.0 0.003 0.003 105.551 105.603 rebuild_ks_matrix 119 8.1 0.001 0.001 93.320 93.323 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.023 93.320 93.322 qs_ks_update_qs_env 119 7.3 0.001 0.002 88.135 88.136 fft_wrap_pw1pw2 2059 12.4 0.052 0.054 73.816 73.824 fft_wrap_pw1pw2_150 1321 13.9 0.011 0.011 70.783 70.874 qs_vxc_create 119 10.1 0.004 0.004 59.125 59.128 xc_vxc_pw_create 119 11.1 1.639 1.643 59.121 59.124 qmmm_el_coupling 6 3.8 0.000 0.000 43.613 43.649 qmmm_elec_with_gaussian 6 4.8 0.026 0.026 43.607 43.642 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.485 41.816 xc_pw_derive 714 13.1 0.012 0.012 41.188 41.203 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.498 11.528 39.728 39.758 qmmm_elec_gaussian_low_G 6 6.8 36.261 36.383 36.261 36.383 qmmm_forces 6 3.8 0.002 0.002 35.907 35.907 qmmm_forces_with_gaussian 6 4.8 0.025 0.025 35.390 35.495 pw_gpu_r3dc1d_3d_ps 964 14.0 10.346 10.393 34.022 34.063 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.960 34.062 xc_rho_set_and_dset_create 119 12.1 2.649 2.658 29.585 29.605 qmmm_forces_gaussian_low_G 6 6.8 28.448 28.571 28.448 28.571 xc_pw_divergence 119 12.1 0.007 0.007 27.471 27.495 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.758 24.997 calculate_rho_elec 119 8.3 1.173 1.174 24.757 24.996 mp_alltoall_z22v 2059 16.4 19.734 20.026 19.734 20.026 density_rs2pw 119 9.3 0.009 0.009 18.385 18.646 sum_up_and_integrate 119 10.1 0.003 0.003 16.956 16.975 integrate_v_rspace 119 11.1 0.023 0.023 16.757 16.777 x_to_yz 1095 15.8 2.289 2.289 13.027 13.178 dbcsr_multiply_generic 2598 12.3 0.109 0.111 11.735 11.906 yz_to_x 964 15.0 1.916 1.930 10.912 11.066 potential_pw2rs 119 12.1 0.039 0.039 11.061 11.062 multiply_cannon 2598 13.3 0.247 0.251 9.982 10.262 qs_ks_ddapc 119 10.1 0.003 0.003 9.860 9.870 multiply_cannon_loop 2598 14.3 0.278 0.283 9.441 9.719 pw_gpu_sf 1095 15.8 8.684 8.703 8.684 8.703 pw_gpu_fg 964 15.0 7.678 7.860 7.678 7.860 init_scf_loop 6 6.8 0.000 0.000 7.537 7.537 qs_scf_new_mos 113 7.2 0.001 0.001 7.318 7.321 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.317 7.320 ot_scf_mini 113 9.2 0.002 0.002 7.013 7.015 multiply_cannon_multrec 5196 15.3 3.243 3.269 6.956 7.000 pw_gpu_ffc 1095 15.8 6.499 6.571 6.499 6.571 grid_integrate_task_list 119 12.1 5.673 5.693 5.673 5.693 xc_functional_eval 238 13.1 0.003 0.004 5.650 5.651 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.512 5.533 qmmm_forces_with_gaussian_LG 6 7.8 5.512 5.533 5.512 5.533 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.224 5.433 qmmm_elec_with_gaussian_LG 6 7.8 5.224 5.433 5.224 5.433 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.219 5.219 grid_collocate_task_list 119 9.3 5.151 5.152 5.151 5.152 pw_gpu_cff 964 15.0 5.016 5.049 5.016 5.049 ot_mini 113 10.2 0.001 0.001 4.900 4.902 pw_poisson_solve 125 9.9 0.004 0.004 4.879 4.890 init_scf_run 6 5.8 0.000 0.000 4.862 4.862 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.862 4.862 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=219.889, 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=113.602, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.261, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.448, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.734, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.498, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=10.346, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 637e326743ff ---> ff58fc6eb3ff Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in a3ebf38d1738 ---> Removed intermediate container a3ebf38d1738 ---> af75bef9bec9 Step 46/46 : ENTRYPOINT [] ---> Running in 9063d964d7f9 ---> Removed intermediate container 9063d964d7f9 ---> 00b5c4106017 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 00b5c4106017 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: 2026-07-18 07:11:59+00:00