StartDate: 2026-08-09 06:42:37+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: d3d49ac9009b7ce17123365155b47c68c882e46e CommitTime: 2026-08-08 16:42:59 +0200 CommitAuthor: Ole Schütt CommitSubject: Write cube values with (1X,ES12.4E3) while continue to read with (E13.5) (#5698) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=d3d49ac9009b7ce17123365155b47c68c882e46e 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 424.9MB 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 6cb9b761b877: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: 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 ---> f21ce759fca0 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> e2b160c1736e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> ac5b8c19e1c4 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 3a211d6dceb9 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 09d4aec99c87 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 43b61cd52f52 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 597abe219f62 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 76f5f496d9e4 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 7579ab448957 Step 34/47 : COPY ./src ./src ---> 7fe1d19e0b62 Step 35/47 : COPY ./data ./data ---> 5252a8583c85 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> a2304b748ea4 Step 37/47 : COPY ./cmake ./cmake ---> 1b204a332613 Step 38/47 : COPY ./CMakeLists.txt . ---> 05328c4c8970 Step 39/47 : COPY ./CMakePresets.json . ---> 9575151dd868 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> de09a42e8862 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 8b105626c31d ==================== 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 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (13.2s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 8b105626c31d ---> 446447859616 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 2b12e26b5462 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> b2abebea81aa Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> d09450f0a7ef Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 65abb2dd290a ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 101.561 101.561 qs_mol_dyn_low 1 2.0 0.004 0.005 101.135 101.137 qs_forces 11 3.9 0.002 0.002 101.084 101.084 qs_energies 11 4.9 0.001 0.001 89.953 89.954 scf_env_do_scf 11 5.9 0.001 0.001 74.626 74.627 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 63.915 63.915 velocity_verlet 10 3.0 0.002 0.002 62.386 62.404 rebuild_ks_matrix 119 8.3 0.001 0.001 27.665 27.666 qs_ks_build_kohn_sham_matrix 119 9.3 0.022 0.022 27.664 27.665 dbcsr_multiply_generic 2286 12.5 0.150 0.150 25.799 25.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.628 25.628 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.230 22.250 calculate_rho_elec 119 8.7 0.879 0.885 22.229 22.249 qs_scf_new_mos 108 7.5 0.001 0.001 21.119 21.122 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.118 21.121 ot_scf_mini 108 9.5 0.003 0.003 19.146 19.147 fft_wrap_pw1pw2 1201 11.6 0.023 0.023 16.976 17.007 sum_up_and_integrate 119 10.3 0.004 0.005 14.593 14.653 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.602 14.621 integrate_v_rspace 119 11.3 0.356 0.359 14.497 14.557 multiply_cannon 2286 13.5 0.343 0.349 12.979 13.003 multiply_cannon_loop 2286 14.5 0.276 0.277 11.870 11.876 ot_mini 108 10.5 0.001 0.001 11.149 11.149 make_m2s 4572 13.5 0.046 0.047 11.119 11.130 density_rs2pw 119 9.7 0.008 0.008 10.972 11.086 make_images 4572 14.5 1.193 1.194 10.937 10.949 init_scf_loop 11 6.9 0.000 0.000 10.628 10.628 grid_collocate_task_list 119 9.7 10.349 10.426 10.349 10.426 pw_gpu_r3dc1d_3d_ps 606 13.1 2.394 2.411 8.722 8.728 pw_gpu_c1dr3d_3d_ps 595 14.2 2.276 2.294 8.225 8.262 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.874 7.992 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.737 7.737 grid_integrate_task_list 119 12.3 7.595 7.657 7.595 7.657 prepare_preconditioner 11 7.9 0.000 0.000 7.269 7.271 make_preconditioner 11 8.9 0.000 0.000 7.269 7.270 init_scf_run 11 5.9 0.000 0.000 6.931 6.931 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.930 6.930 qs_ot_get_derivative 108 11.5 0.002 0.002 6.814 6.814 hybrid_alltoall_any 4725 16.4 4.853 4.853 6.588 6.596 potential_pw2rs 119 12.3 0.037 0.037 6.545 6.547 make_images_data 4572 15.5 0.057 0.058 6.463 6.463 multiply_cannon_multrec 4572 15.5 2.073 2.079 6.403 6.438 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.146 6.404 ot_diis_step 108 11.5 0.006 0.006 4.311 4.311 mp_alltoall_z22v 1201 15.6 4.259 4.304 4.259 4.304 build_core_ppl_forces 11 5.9 3.995 4.091 3.995 4.091 wfi_extrapolate 11 7.9 0.001 0.001 4.067 4.067 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 3.942 3.982 dbcsr_mm_accdrv_process 9594 16.2 0.655 0.971 3.935 3.964 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.757 3.761 apply_single 119 13.6 0.001 0.001 3.757 3.761 mp_waitall_1 64495 16.9 3.615 3.666 3.615 3.666 dbcsr_complete_redistribute 329 12.2 1.256 1.261 3.280 3.547 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.419 3.459 calculate_dm_sparse 119 9.5 0.001 0.001 3.413 3.414 qs_ot_get_p 119 10.4 0.001 0.001 3.399 3.400 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.134 3.134 multiply_cannon_sync_h2d 4572 15.5 3.073 3.108 3.073 3.108 jit_kernel_multiply 13 15.8 2.673 2.957 2.673 2.957 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.746 2.746 pw_poisson_solve 119 10.3 0.003 0.003 2.731 2.731 transfer_rs2pw 487 10.6 0.009 0.009 2.581 2.719 yz_to_x 606 14.1 0.475 0.477 2.653 2.685 qs_create_task_list 11 7.9 0.000 0.000 2.558 2.638 generate_qs_task_list 11 8.9 1.166 1.181 2.558 2.638 x_to_yz 595 15.2 0.519 0.521 2.601 2.609 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.557 2.567 calculate_first_density_matrix 1 7.0 0.000 0.000 2.392 2.392 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.389 2.389 cp_fm_cholesky_invert 11 10.9 2.287 2.287 2.287 2.287 transfer_rs2pw_140 130 11.5 1.524 1.538 2.137 2.282 pw_gpu_fg 606 14.1 2.252 2.253 2.252 2.253 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.223 2.224 qs_ot_p2m_diag 50 11.0 0.086 0.088 2.206 2.209 dbcsr_special_finalize 6858 15.5 0.041 0.041 2.072 2.083 build_core_ppl 11 7.9 2.030 2.065 2.030 2.065 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=101.561, 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=70.51, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.349, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.595, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.853, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.259, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.995, 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 0.026 0.028 94.008 94.008 qs_mol_dyn_low 1 2.0 0.006 0.006 93.569 93.572 qs_forces 11 3.9 0.002 0.002 93.518 93.518 qs_energies 11 4.9 0.001 0.001 82.321 82.323 scf_env_do_scf 11 5.9 0.001 0.001 66.415 66.416 velocity_verlet 10 3.0 0.001 0.002 59.410 59.428 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 55.421 55.421 rebuild_ks_matrix 107 8.3 0.001 0.001 25.516 25.519 qs_ks_build_kohn_sham_matrix 107 9.3 0.020 0.021 25.515 25.518 dbcsr_multiply_generic 1966 12.4 0.132 0.134 23.709 23.730 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.351 23.355 qs_scf_new_mos 96 7.5 0.001 0.001 19.046 19.051 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.045 19.050 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.890 17.910 calculate_rho_elec 107 8.7 0.792 0.801 17.890 17.910 ot_scf_mini 96 9.5 0.003 0.003 17.295 17.299 fft_wrap_pw1pw2 1081 11.6 0.021 0.021 15.649 15.690 sum_up_and_integrate 107 10.3 0.004 0.004 13.642 13.671 integrate_v_rspace 107 11.3 0.322 0.323 13.556 13.585 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.482 13.557 multiply_cannon 1966 13.4 0.303 0.304 11.904 12.027 init_scf_loop 11 6.9 0.000 0.000 10.909 10.909 multiply_cannon_loop 1966 14.4 0.239 0.241 10.835 10.855 make_m2s 3932 13.4 0.040 0.040 10.303 10.423 make_images 3932 14.4 1.084 1.125 10.142 10.260 density_rs2pw 107 9.7 0.008 0.008 10.100 10.207 ot_mini 96 10.5 0.001 0.001 10.065 10.067 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.586 8.586 pw_gpu_r3dc1d_3d_ps 546 13.1 2.213 2.277 8.092 8.111 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.934 8.010 pw_gpu_c1dr3d_3d_ps 535 14.2 2.050 2.081 7.530 7.552 prepare_preconditioner 11 7.9 0.000 0.000 7.490 7.503 make_preconditioner 11 8.9 0.000 0.000 7.490 7.503 grid_integrate_task_list 107 12.3 7.233 7.260 7.233 7.260 grid_collocate_task_list 107 9.7 6.967 7.041 6.967 7.041 init_scf_run 11 5.9 0.000 0.000 6.647 6.647 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.646 6.646 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.382 6.639 hybrid_alltoall_any 4079 16.3 4.448 4.552 6.189 6.193 qs_ot_get_derivative 96 11.5 0.001 0.001 6.101 6.101 make_images_data 3932 15.4 0.050 0.051 6.040 6.057 potential_pw2rs 107 12.3 0.033 0.034 6.000 6.001 multiply_cannon_multrec 3932 15.4 1.826 1.864 5.939 5.967 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.274 4.371 mp_alltoall_z22v 1081 15.6 4.028 4.157 4.028 4.157 build_core_ppl_forces 11 5.9 4.054 4.110 4.054 4.110 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.927 3.967 ot_diis_step 96 11.5 0.005 0.005 3.943 3.943 wfi_extrapolate 11 7.9 0.001 0.001 3.852 3.852 dbcsr_mm_accdrv_process 8450 16.1 1.059 1.196 3.758 3.765 dbcsr_complete_redistribute 317 12.2 1.218 1.256 3.419 3.690 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.547 3.550 apply_single 107 13.6 0.001 0.001 3.547 3.550 mp_waitall_1 55487 16.8 3.377 3.497 3.377 3.497 qs_create_task_list 11 7.9 0.000 0.000 3.406 3.463 generate_qs_task_list 11 8.9 1.454 1.457 3.405 3.463 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.182 3.182 calculate_dm_sparse 107 9.5 0.001 0.001 3.148 3.157 qs_ot_get_p 107 10.4 0.001 0.001 3.006 3.006 multiply_cannon_sync_h2d 3932 15.4 2.771 2.807 2.771 2.807 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.743 2.746 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.688 2.719 yz_to_x 546 14.1 0.426 0.432 2.504 2.588 transfer_rs2pw 439 10.6 0.007 0.008 2.383 2.514 pw_poisson_solve 107 10.3 0.003 0.003 2.485 2.487 x_to_yz 535 15.2 0.467 0.469 2.416 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.363 2.363 cp_fm_cholesky_invert 11 10.9 2.346 2.346 2.346 2.346 jit_kernel_multiply 10 15.4 2.150 2.289 2.150 2.289 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.210 2.210 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.104 2.134 transfer_rs2pw_140 118 11.5 1.395 1.416 1.976 2.117 pw_gpu_fg 546 14.1 2.083 2.114 2.083 2.114 build_core_ppl 11 7.9 2.035 2.075 2.035 2.075 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.045 2.047 qs_ot_p2m_diag 44 11.0 0.076 0.078 1.962 1.964 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.679 1.942 build_kinetic_matrix_low 22 6.9 1.819 1.832 1.916 1.928 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=94.008, 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=67.27799999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.233, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.967, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.448, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.054, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.028, 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 0.043 0.044 243.581 243.582 qs_mol_dyn_low 1 2.0 0.005 0.006 242.856 242.859 qs_forces 11 3.9 0.002 0.002 242.800 242.800 qs_energies 11 4.9 0.001 0.001 211.138 211.140 velocity_verlet 10 3.0 0.002 0.002 191.323 191.344 scf_env_do_scf 11 5.9 0.001 0.002 190.304 190.305 scf_env_do_scf_inner_loop 106 6.8 0.007 0.011 166.166 166.166 rebuild_ks_matrix 117 8.5 0.001 0.001 125.713 125.715 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 125.713 125.714 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.809 111.811 fft_wrap_pw1pw2 2000 12.9 0.046 0.046 70.049 70.156 qs_vxc_create 117 10.5 0.003 0.003 66.481 66.483 xc_vxc_pw_create 117 11.5 1.453 1.464 66.479 66.480 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.357 66.460 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.951 61.957 calculate_rho_elec 117 8.9 1.226 1.231 61.950 61.956 sum_up_and_integrate 117 10.5 0.005 0.005 44.727 44.765 integrate_v_rspace 117 11.5 0.220 0.221 44.540 44.578 grid_collocate_task_list 117 9.9 42.165 42.315 42.165 42.315 xc_pw_derive 702 13.5 0.011 0.011 39.059 39.179 xc_rho_set_and_dset_create 117 12.5 0.940 0.953 38.720 38.857 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.626 10.631 37.574 37.601 grid_integrate_task_list 117 12.5 33.361 33.398 33.361 33.398 pw_gpu_r3dc1d_3d_ps 947 14.5 9.501 9.520 32.417 32.551 xc_pw_divergence 117 12.5 0.006 0.006 25.869 25.971 init_scf_loop 14 6.8 0.001 0.001 24.074 24.074 mp_alltoall_z22v 2000 16.9 18.661 18.831 18.661 18.831 density_rs2pw 117 9.9 0.009 0.009 18.525 18.697 dbcsr_multiply_generic 2035 12.5 0.144 0.146 18.121 18.159 xc_functional_eval 117 13.5 0.002 0.002 17.413 17.534 pbe_lda_eval 117 14.5 17.412 17.533 17.412 17.533 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.818 16.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.680 14.681 qs_scf_new_mos 106 7.8 0.001 0.001 13.456 13.459 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.455 13.458 x_to_yz 1053 16.2 2.599 2.610 12.500 12.532 ot_scf_mini 106 9.8 0.003 0.003 12.060 12.064 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.354 11.354 potential_pw2rs 117 12.5 0.059 0.060 10.959 10.960 yz_to_x 947 15.5 1.844 1.849 10.603 10.726 multiply_cannon 2035 13.5 0.309 0.309 9.110 9.113 init_scf_run 11 5.9 0.000 0.000 8.992 8.992 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.991 8.992 build_core_ppl_forces 11 5.9 8.588 8.704 8.588 8.704 prepare_preconditioner 14 7.8 0.000 0.000 8.424 8.429 make_preconditioner 14 8.8 0.000 0.000 8.424 8.429 pw_gpu_sf 1053 16.2 8.385 8.388 8.385 8.388 multiply_cannon_loop 2035 14.5 0.249 0.253 8.083 8.084 pw_gpu_fg 947 15.5 7.697 7.721 7.697 7.721 make_m2s 4070 13.5 0.044 0.045 7.522 7.532 make_images 4070 14.5 0.996 1.005 7.341 7.350 ot_mini 106 10.8 0.001 0.001 7.328 7.329 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.190 7.221 wfi_extrapolate 11 7.9 0.001 0.002 7.011 7.011 pw_gpu_ffc 1053 16.2 6.044 6.094 6.044 6.094 build_kinetic_matrix_low 22 6.9 5.203 5.213 5.297 5.305 build_overlap_matrix_low 22 6.9 5.128 5.152 5.209 5.233 pw_poisson_solve 117 10.5 0.003 0.003 4.833 4.838 pw_gpu_cff 947 15.5 4.553 4.561 4.553 4.561 qs_ot_get_derivative 106 11.8 0.002 0.002 4.533 4.536 transfer_rs2pw 479 10.8 0.009 0.010 4.262 4.464 multiply_cannon_multrec 4070 15.5 1.743 1.751 4.245 4.258 make_full_single_inverse 14 9.8 0.002 0.002 4.197 4.199 pw_derive 1053 13.8 4.164 4.170 4.164 4.170 make_images_data 4070 15.5 0.053 0.054 3.962 3.981 hybrid_alltoall_any 4213 16.4 2.775 2.777 3.955 3.969 transfer_rs2pw_200 128 11.7 2.534 2.577 3.534 3.746 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.735 3.746 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.467 3.611 mp_waitall_1 57459 16.9 3.350 3.393 3.350 3.393 build_core_ppl 11 7.9 3.236 3.262 3.236 3.262 transfer_pw2rs 479 13.4 0.006 0.006 3.075 3.078 pw_copy 1755 13.0 2.795 2.797 2.795 2.797 ot_diis_step 106 11.8 0.005 0.006 2.774 2.774 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.673 2.684 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.640 2.640 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.605 2.605 qs_create_task_list 11 7.9 0.000 0.000 2.428 2.463 generate_qs_task_list 11 8.9 1.350 1.351 2.428 2.463 transfer_pw2rs_200 128 14.1 1.594 1.598 2.457 2.457 gev_build_subspace 23 11.5 0.010 0.010 2.434 2.434 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.384 2.386 apply_single 120 13.8 0.001 0.001 2.384 2.385 dbcsr_complete_redistribute 323 11.8 0.908 0.940 2.164 2.359 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.250 2.257 2.256 2.263 dbcsr_mm_accdrv_process 9388 16.2 0.549 0.610 2.226 2.228 pw_poisson_set 118 11.5 0.005 0.005 2.210 2.215 calculate_dm_sparse 117 9.7 0.001 0.001 2.099 2.101 qs_ot_get_derivative_taylor 89 12.9 0.003 0.004 2.013 2.017 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.908 1.911 pw_integral_ab_c1d_c1d_gs 117 11.5 1.807 1.818 1.834 1.835 multiply_cannon_sync_h2d 4070 15.5 1.790 1.825 1.790 1.825 qs_ot_get_p 120 10.5 0.001 0.001 1.688 1.691 pw_axpy 1170 12.0 1.611 1.625 1.611 1.625 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.454 1.517 dbcsr_special_finalize 6105 15.5 0.035 0.035 1.467 1.474 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.317 1.461 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.425 1.426 mp_sendrecv_dv 479 12.8 1.225 1.382 1.225 1.382 dbcsr_merge_single_wm 4070 16.5 0.134 0.134 1.354 1.361 cp_fm_cholesky_invert 14 10.8 1.336 1.337 1.336 1.337 calculate_rho_core 11 7.9 0.165 0.165 1.256 1.301 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.226 1.283 dbcsr_dot 1125 12.2 1.160 1.172 1.234 1.241 jit_kernel_multiply 12 15.1 1.168 1.224 1.168 1.224 calculate_first_density_matrix 1 7.0 0.000 0.000 1.145 1.145 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 0.961 1.019 dbcsr_finalize 4628 13.9 0.060 0.060 0.909 0.965 dbcsr_sort_data 4070 17.5 0.951 0.957 0.951 0.957 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.936 0.938 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.759 0.900 dbcsr_merge_all 4098 15.1 0.190 0.193 0.801 0.856 dbcsr_copy 7812 13.3 0.202 0.203 0.819 0.834 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.821 0.823 qs_ot_p2m_diag 19 11.0 0.036 0.036 0.795 0.795 grid_create_task_list 11 9.9 0.764 0.792 0.764 0.792 mp_alltoall_d11v 1899 13.8 0.772 0.787 0.772 0.787 build_core_ppnl_forces 11 5.9 0.777 0.786 0.777 0.786 cp_fm_cholesky_decompose 28 10.5 0.722 0.780 0.722 0.780 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.775 0.776 calculate_ptrace_kp 234 9.5 0.001 0.001 0.774 0.775 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.704 0.710 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.669 0.669 make_images_pack 4070 15.5 0.637 0.638 0.651 0.652 qs_init_subsys 1 2.0 0.001 0.001 0.639 0.639 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.635 0.636 cp_fm_diag_elpa_base 19 14.0 0.625 0.627 0.635 0.635 qs_env_setup 1 3.0 0.000 0.000 0.631 0.632 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.631 0.632 pw_env_rebuild 1 5.0 0.000 0.000 0.631 0.632 cp_fm_uplo_to_full 47 13.4 0.478 0.627 0.478 0.627 pw_grid_setup 4 6.0 0.000 0.000 0.606 0.607 pw_grid_setup_internal 4 7.0 0.007 0.007 0.595 0.596 dbcsr_copy_into_existing 22 7.9 0.561 0.575 0.562 0.575 transfer_rs2pw_70 117 11.9 0.388 0.389 0.563 0.572 mp_sum_d 3821 11.6 0.485 0.559 0.485 0.559 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.553 0.555 make_basis_sm 14 9.3 0.001 0.001 0.553 0.554 pw_zero 585 13.0 0.552 0.552 0.552 0.552 acc_transpose_blocks 4070 15.5 0.023 0.024 0.523 0.526 dbcsr_mm_accdrv_process_sort 9388 17.2 0.509 0.516 0.509 0.516 transfer_pw2rs_70 117 14.5 0.315 0.317 0.479 0.481 pw_grid_sort 4 8.0 0.351 0.354 0.475 0.480 dbcsr_sort_indices 10929 16.5 0.425 0.427 0.425 0.427 ot_scf_init 14 7.8 0.002 0.002 0.417 0.420 parallel_gemm_fm_cosma 96 8.9 0.414 0.417 0.414 0.417 compute_matrix_w 11 5.9 0.000 0.000 0.403 0.404 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.403 0.404 calculate_ecore_overlap 22 5.9 0.001 0.001 0.233 0.404 dbcsr_data_copy_aa2 2343 15.5 0.386 0.402 0.386 0.402 reorthogonalize_vectors 10 9.0 0.000 0.000 0.390 0.390 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.352 0.368 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.232 0.233 0.351 0.352 mp_sum_l 6134 13.5 0.319 0.338 0.319 0.338 dbcsr_desymmetrize_deep 143 11.8 0.091 0.095 0.337 0.338 mp_alltoall_i22 633 13.6 0.198 0.335 0.198 0.335 dbcsr_add_d 1795 13.1 0.003 0.003 0.321 0.324 dbcsr_add_anytype 1795 14.1 0.171 0.174 0.318 0.321 setup_rec_index_2d 4070 14.5 0.298 0.300 0.298 0.300 pw_scale 468 12.0 0.298 0.300 0.298 0.300 distribute_tasks 11 9.9 0.298 0.298 0.298 0.298 integrate_v_core_rspace 11 7.9 0.070 0.071 0.285 0.286 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.270 0.279 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.275 0.279 dbcsr_mm_multrec_finalize 2035 17.5 0.021 0.022 0.270 0.274 pw_multiply_with 117 11.5 0.263 0.263 0.263 0.263 dbcsr_mm_sched_finalize 2035 18.5 0.244 0.247 0.249 0.251 dbcsr_make_untransposed_blocks 2481 13.4 0.234 0.236 0.245 0.248 acc_transpose_blocks_sync 12210 16.5 0.242 0.244 0.242 0.244 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=243.581, 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=121.356, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.165, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.361, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.661, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.412, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.626, 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 0.183 0.185 1032.500 1032.501 qs_mol_dyn_low 1 2.0 0.004 0.004 1030.232 1030.235 qs_forces 11 3.9 0.002 0.002 1030.182 1030.182 qs_energies 11 4.9 0.001 0.001 926.736 926.737 scf_env_do_scf 11 5.9 0.001 0.002 888.345 888.346 velocity_verlet 10 3.0 0.002 0.002 820.733 820.751 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 797.173 797.173 rebuild_ks_matrix 117 8.5 0.001 0.001 749.987 749.988 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.024 749.986 749.988 qs_ks_update_qs_env 119 7.8 0.001 0.001 660.898 660.900 qs_vxc_create 117 10.5 0.003 0.003 508.569 508.581 xc_vxc_pw_create 117 11.5 4.616 4.627 508.567 508.578 fft_wrap_pw1pw2 3053 12.6 0.072 0.072 433.607 434.142 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 415.641 416.184 xc_rho_set_and_dset_create 117 12.5 5.973 6.000 379.865 380.128 xc_functional_eval 234 13.5 0.004 0.004 277.102 277.334 libxc_spin_unpolarized_eval 234 14.5 277.092 277.324 277.098 277.330 qs_rho_update_rho_low 117 7.9 0.001 0.001 226.707 226.716 calculate_rho_elec 234 8.9 6.805 6.809 226.705 226.715 pw_gpu_c1dr3d_3d_ps 1521 15.1 120.589 120.706 217.150 217.229 pw_gpu_r3dc1d_3d_ps 1532 14.1 122.189 122.190 216.365 216.821 sum_up_and_integrate 117 10.5 0.008 0.008 187.344 187.796 integrate_v_rspace 234 11.5 0.433 0.435 186.467 186.921 xc_pw_derive 702 13.5 0.012 0.012 186.297 186.563 density_rs2pw 234 9.9 0.022 0.022 165.212 165.560 xc_pw_divergence 117 12.5 0.007 0.007 122.790 123.078 potential_pw2rs 234 12.5 0.286 0.290 97.214 97.429 init_scf_loop 13 6.8 0.000 0.000 91.108 91.108 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.862 89.863 grid_integrate_task_list 234 12.5 88.819 89.490 88.819 89.490 mp_alltoall_z22v 3053 16.6 72.774 73.120 72.774 73.120 grid_collocate_task_list 234 9.9 54.504 54.840 54.504 54.840 yz_to_x 1532 15.1 7.764 7.803 45.459 45.921 x_to_yz 1521 16.1 9.497 9.507 44.575 44.642 transfer_rs2pw 947 10.9 0.021 0.021 35.250 35.623 pw_gpu_sf 1521 16.1 31.424 31.437 31.424 31.437 pw_gpu_fg 1532 15.1 31.349 31.388 31.349 31.388 transfer_rs2pw_400 245 11.8 24.968 25.485 30.805 31.122 transfer_pw2rs 947 13.5 0.017 0.017 29.194 29.199 transfer_pw2rs_400 245 14.3 20.549 20.906 25.881 25.903 init_scf_run 11 5.9 0.000 0.000 24.610 24.610 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.610 24.610 wfi_extrapolate 11 7.9 0.002 0.002 20.990 20.990 pw_gpu_ffc 1521 16.1 20.534 20.551 20.534 20.551 dbcsr_multiply_generic 2100 12.6 0.144 0.146 18.682 19.147 pw_poisson_solve 117 10.5 0.004 0.004 17.660 17.692 pw_gpu_cff 1532 15.1 17.217 17.247 17.217 17.247 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.102 14.158 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.438 13.576 qs_scf_new_mos 106 7.8 0.001 0.001 13.537 13.538 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.536 13.537 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.297 13.297 pw_derive 1053 13.8 12.532 12.555 12.532 12.555 ot_scf_mini 106 9.8 0.003 0.003 12.138 12.138 pw_copy 2223 13.1 9.465 9.479 9.465 9.479 multiply_cannon 2100 13.6 0.308 0.311 9.231 9.239 mp_waitall_1 59747 17.0 8.797 9.179 8.797 9.179 pw_integral_ab_c1d_c1d_gs 117 11.5 7.779 8.050 8.242 8.263 multiply_cannon_loop 2100 14.6 0.251 0.251 8.202 8.210 prepare_preconditioner 13 7.8 0.000 0.000 8.189 8.192 make_preconditioner 13 8.8 0.000 0.000 8.189 8.192 mp_sendrecv_dv 947 12.9 7.062 7.946 7.062 7.946 make_m2s 4200 13.6 0.043 0.044 7.445 7.456 ot_mini 106 10.8 0.001 0.001 7.382 7.383 make_images 4200 14.6 1.010 1.021 7.264 7.276 pw_poisson_set 118 11.5 0.006 0.007 6.979 7.010 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.958 6.972 build_core_ppl_forces 11 5.9 6.269 6.412 6.269 6.412 pw_axpy 1638 11.7 6.057 6.076 6.057 6.076 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.949 5.961 calculate_rho_core 11 7.9 0.445 0.447 4.939 4.967 qs_ot_get_derivative 106 11.8 0.002 0.002 4.622 4.622 build_kinetic_matrix_low 22 6.9 4.490 4.518 4.574 4.604 build_overlap_matrix_low 22 6.9 4.441 4.443 4.512 4.513 multiply_cannon_multrec 4200 15.6 1.797 1.806 4.314 4.319 make_full_single_inverse 13 9.8 0.002 0.002 3.952 3.952 hybrid_alltoall_any 4338 16.5 2.722 2.727 3.931 3.938 make_images_data 4200 15.6 0.053 0.054 3.904 3.912 transfer_rs2pw_140 234 11.9 2.743 2.746 3.731 3.795 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.500 3.639 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.899 2.972 ot_diis_step 106 11.8 0.005 0.006 2.739 2.739 transfer_pw2rs_140 234 14.5 1.708 1.708 2.673 2.699 build_core_ppl 11 7.9 2.519 2.546 2.519 2.546 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.471 2.471 dbcsr_sym_matrix_vector_mult 1206 12.5 0.034 0.034 2.437 2.438 dbcsr_complete_redistribute 312 11.8 0.972 0.977 2.217 2.373 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.332 2.333 apply_single 119 13.8 0.001 0.001 2.332 2.333 gev_build_subspace 22 11.5 0.009 0.010 2.276 2.276 dbcsr_mm_accdrv_process 9484 16.3 0.470 0.613 2.246 2.249 pw_zero 702 12.6 2.210 2.211 2.210 2.211 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.135 2.135 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.109 2.118 2.115 2.124 calculate_dm_sparse 117 9.7 0.001 0.001 2.102 2.104 qs_init_subsys 1 2.0 0.001 0.001 2.005 2.005 qs_env_setup 1 3.0 0.000 0.000 1.996 1.998 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 1.996 1.997 pw_env_rebuild 1 5.0 0.000 0.000 1.996 1.997 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.934 1.936 pw_grid_setup 4 6.0 0.000 0.000 1.928 1.929 pw_grid_setup_internal 4 7.0 0.020 0.020 1.896 1.897 qs_create_task_list 11 7.9 0.000 0.000 1.792 1.836 generate_qs_task_list 11 8.9 0.912 0.920 1.792 1.835 multiply_cannon_sync_h2d 4200 15.6 1.810 1.823 1.810 1.823 qs_ot_get_p 119 10.6 0.001 0.001 1.723 1.723 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.668 1.692 mp_sum_d 3885 11.5 1.296 1.675 1.296 1.675 pw_grid_sort 4 8.0 1.155 1.158 1.559 1.561 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.463 1.464 dbcsr_special_finalize 6300 15.6 0.035 0.035 1.444 1.447 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.277 1.414 jit_kernel_multiply 13 15.1 1.261 1.411 1.261 1.411 dbcsr_merge_single_wm 4200 16.6 0.130 0.133 1.331 1.334 integrate_v_core_rspace 11 7.9 0.156 0.157 1.329 1.331 mp_sum_l 6329 13.5 0.842 1.307 0.842 1.307 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.241 1.251 cp_fm_cholesky_invert 13 10.8 1.241 1.241 1.241 1.241 dbcsr_dot 1134 12.2 1.157 1.158 1.226 1.228 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.193 1.209 calculate_first_density_matrix 1 7.0 0.000 0.000 1.154 1.154 pw_scale 585 11.9 1.096 1.098 1.096 1.098 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1032.5, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=351.03700000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=277.092, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=122.189, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=120.589, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.819, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=72.774, 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 0.017 0.019 103.085 103.085 qs_energies 1 2.0 0.000 0.000 102.776 102.777 mp2_main 1 3.0 0.000 0.000 96.291 96.292 mp2_gpw_main 1 4.0 0.000 0.000 94.635 94.636 rpa_ri_compute_en 1 5.0 0.000 0.000 86.417 86.418 rpa_num_int 1 6.0 0.001 0.001 86.408 86.409 dbt_total 2336 9.6 0.020 0.021 69.003 69.004 compute_mat_P_omega 1 7.0 0.001 0.002 68.167 68.170 compute_mat_P_omega_contract 10 8.0 5.130 5.166 67.861 67.864 dbt_contract 787 11.0 0.047 0.047 45.954 45.956 dbt_tas_total 1149 12.2 0.135 0.137 36.132 36.132 dbt_tas_multiply 807 12.1 0.003 0.003 35.435 35.435 dbt_tas_dbm 807 14.1 0.005 0.006 27.503 27.503 dbm_multiply 807 16.1 26.260 26.618 26.260 26.618 compute_mat_P_omega_calc_M_occ 250 9.0 5.129 5.152 23.716 23.716 dbt_copy 1107 10.7 0.065 0.066 23.350 23.389 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.934 18.335 dbt_reshape 594 11.8 6.411 6.611 15.686 15.779 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 14.989 14.989 compute_QP_energies 1 7.0 0.000 0.000 12.394 12.394 compute_self_energy_cubic_gw 1 8.0 0.117 0.121 12.393 12.393 dbt_tas_reserve_blocks_index 3266 14.3 0.636 0.640 10.210 10.231 dbm_reserve_blocks 3634 15.3 9.855 9.870 9.855 9.870 dbt_crop 1042 12.0 6.424 6.505 8.602 8.739 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.738 8.738 dbt_reserve_blocks_index 2347 13.0 0.313 0.313 8.534 8.612 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.339 8.432 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.207 8.207 mp_waitall_2 2656 15.9 7.730 7.768 7.730 7.768 dbt_tas_mm_2 251 15.0 0.003 0.003 7.461 7.461 dbt_communicate_buffer 594 12.8 0.011 0.012 6.811 6.834 contract_cubic_gw 21 9.0 0.000 0.000 6.222 6.222 scf_env_do_scf 1 3.0 0.000 0.000 5.958 5.958 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 5.958 5.958 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.393 5.417 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.244 5.250 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.387 4.430 dbt_tas_copy 511 11.5 2.447 2.476 4.261 4.337 multiply_cannon 30 9.1 0.007 0.009 4.198 4.239 multiply_cannon_loop 30 10.1 0.004 0.004 4.145 4.185 get_2c_integrals 1 6.0 0.000 0.000 3.852 3.852 multiply_cannon_multrec 60 11.1 0.229 0.231 3.616 3.625 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.120 3.125 jit_kernel_multiply 17 11.6 3.091 3.096 3.091 3.096 compute_2c_integrals 1 7.0 0.000 0.000 3.096 3.096 qs_scf_new_mos 17 5.0 0.000 0.000 3.025 3.063 mp_sync 8688 11.6 2.451 2.945 2.451 2.945 trace_sigma_gw 21 9.0 0.358 0.359 2.638 2.638 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.458 2.546 fill_fm_L_from_L_loc_non_block 1 9.0 2.358 2.444 2.358 2.444 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.223 0.229 2.272 2.412 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.410 2.411 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.408 2.409 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.379 2.381 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.375 2.378 rebuild_ks_matrix 17 6.0 0.000 0.000 2.372 2.374 dbm_copy 1614 15.1 2.339 2.342 2.339 2.342 build_3c_integrals 5 6.0 1.443 1.481 2.074 2.214 dbt_split_copyback 70 10.6 0.865 0.867 2.136 2.136 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=103.085, 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=46.404999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.26, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.855, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.73, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.424, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.411, 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 0.022 0.023 194.211 194.211 qs_forces 1 2.0 0.000 0.000 193.766 193.766 rebuild_ks_matrix 7 6.6 0.000 0.000 189.838 189.838 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 189.838 189.838 hfx_ks_matrix 7 8.6 0.000 0.000 185.943 185.944 dbt_total 849 11.0 0.009 0.009 138.887 138.888 hfx_ri_update_ks 7 9.6 0.000 0.000 104.800 104.800 hfx_ri_update_ks_Pmat 7 10.6 21.746 21.792 104.795 104.795 qs_energies 1 3.0 0.000 0.000 99.896 99.896 scf_env_do_scf 1 4.0 0.000 0.000 98.035 98.035 qs_ks_update_qs_env 8 6.0 0.000 0.000 96.013 96.013 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 93.832 93.832 hfx_ri_update_forces 1 7.0 1.078 1.085 81.141 81.141 dbt_contract 207 12.4 0.050 0.051 78.667 78.668 dbt_tas_total 369 13.4 0.077 0.077 64.942 64.942 dbt_tas_multiply 216 13.5 0.001 0.001 62.148 62.148 dbt_copy 423 11.8 0.045 0.046 55.377 56.029 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.334 53.334 dbt_tas_dbm 216 15.5 0.002 0.002 48.328 48.328 hfx_ri_forces_Pmat_3c 1 8.0 3.136 3.160 46.260 46.290 dbm_multiply 216 17.5 45.526 45.570 45.526 45.570 init_scf_loop 2 5.0 0.000 0.000 44.699 44.699 dbt_reshape 175 13.2 18.622 18.722 42.294 42.465 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.529 29.529 precalc_derivatives 1 8.0 1.956 1.999 28.781 28.782 mp_waitall_2 1022 16.5 21.790 21.793 21.790 21.793 dbt_tas_mm_2 91 16.5 0.001 0.001 20.253 20.253 dbt_communicate_buffer 175 14.2 0.004 0.004 17.943 17.987 dbt_tas_reserve_blocks_index 1323 15.4 1.648 1.650 17.496 17.833 dbm_reserve_blocks 1491 16.3 16.486 16.818 16.486 16.818 dbt_crop 372 13.7 12.612 12.663 16.340 16.495 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.955 15.955 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.352 15.535 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.849 14.849 build_3c_derivatives 3 9.0 2.296 2.322 14.789 14.794 dbt_reserve_blocks_index 889 14.5 0.614 0.616 14.437 14.467 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.174 14.174 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 14.149 14.173 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.488 10.547 dbt_tas_copy 248 12.5 4.095 4.219 7.524 7.962 mp_sync 2901 12.8 6.525 7.063 6.525 7.063 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.235 5.235 dbt_tas_replicate 168 15.1 2.280 2.290 5.042 5.110 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.496 4.496 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.650 1.653 4.361 4.364 dbt_tas_communicate_buffer 336 16.2 0.005 0.005 3.865 3.905 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=194.211, 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=70.04100000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=45.526, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.79, 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=21.746, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.622, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.486, 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 0.010 0.011 103.361 103.361 qs_energies 1 2.0 0.000 0.000 103.181 103.181 mp2_main 1 3.0 0.000 0.000 96.338 96.338 mp2_gpw_main 1 4.0 0.002 0.002 95.966 95.966 mp2_ri_gpw_compute_in 1 5.0 0.556 0.559 51.369 51.374 mp2_ri_gpw_compute_en 1 5.0 0.096 0.097 44.537 44.542 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.001 43.002 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.025 13.115 41.884 41.887 dbcsr_multiply_generic 2666 8.0 0.162 0.162 22.404 22.487 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.501 21.584 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.742 0.753 16.759 16.958 local_gemm 1040 8.0 16.016 16.205 16.016 16.205 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 15.882 15.934 make_m2s 5332 9.0 0.055 0.055 12.660 12.689 make_images 5332 10.0 2.256 2.258 12.477 12.506 multiply_cannon 2666 9.0 0.412 0.422 9.061 9.174 hybrid_alltoall_any 6683 11.6 8.392 8.398 8.663 8.673 make_images_data 5332 11.0 0.069 0.071 8.574 8.585 fft_wrap_pw1pw2 26668 10.4 0.145 0.147 8.002 8.015 multiply_cannon_loop 2666 10.0 0.205 0.209 7.866 7.936 integrate_v_rspace 1338 8.0 1.061 1.066 7.795 7.812 get_2c_integrals 1 6.0 0.004 0.005 7.806 7.811 compute_2c_integrals 1 7.0 0.006 0.008 7.239 7.239 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 7.044 7.059 collocate_function 1328 8.0 4.934 4.986 7.020 7.055 mp2_eri_2c_integrate_gpw 1 9.0 2.036 2.057 7.030 7.053 mp2_ri_gpw_compute_en_comm 221 7.0 1.042 1.047 5.842 6.114 scf_env_do_scf 1 3.0 0.000 0.000 5.943 5.944 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 5.942 5.944 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.521 3.537 5.377 5.411 grid_integrate_task_list 1338 9.0 5.391 5.401 5.391 5.401 mp2_ri_gpw_compute_en_ener 1040 7.0 5.097 5.121 5.097 5.121 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.570 4.607 qs_scf_new_mos 10 5.0 0.000 0.000 4.245 4.247 multiply_cannon_multrec 2676 11.0 1.987 2.001 4.075 4.129 mp_sendrecv_dm3 442 8.0 3.764 4.034 3.764 4.034 pw_gpu_r3dc1d_3d 13282 12.2 3.968 3.972 3.968 3.972 eigensolver 11 5.8 0.002 0.002 2.930 2.932 potential_pw2rs 2666 10.0 0.101 0.101 2.820 2.863 pw_gpu_c1dr3d_3d 13280 12.7 2.800 2.821 2.800 2.821 fft_wrap_pw1pw2_10 15957 11.5 0.020 0.021 2.493 2.511 collocate_single_gaussian 1328 10.0 0.094 0.095 2.392 2.448 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.278 2.335 copy_dbcsr_to_fm 1351 8.0 0.035 0.035 2.283 2.297 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.284 2.285 cp_fm_diag_elpa_base 11 7.8 2.199 2.217 2.283 2.283 replicate_iaK_2intgroup 1 6.0 2.114 2.131 2.257 2.274 fill_local_i_aL 884 7.5 2.198 2.206 2.198 2.206 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.361, 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=55.440000000000005, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.016, 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=13.025, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.392, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.391, 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=5.097, 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 0.076 0.078 204.861 204.861 qs_energies 1 2.0 0.000 0.000 203.752 203.753 scf_env_do_scf 1 3.0 0.000 0.000 190.623 190.623 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 190.623 190.623 qs_ks_update_qs_env 15 5.0 0.000 0.000 103.882 103.923 rebuild_ks_matrix 15 6.0 0.000 0.000 103.679 103.721 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 103.679 103.720 qs_vxc_create 15 8.0 0.119 0.123 61.046 61.053 qs_scf_new_mos 15 5.0 0.000 0.000 55.180 55.234 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 53.689 53.731 calculate_dispersion_nonloc 15 9.0 11.048 11.077 52.403 52.406 eigensolver 15 6.0 0.002 0.002 45.799 45.810 sum_up_and_integrate 15 8.0 0.001 0.001 41.083 41.133 integrate_v_rspace 15 9.0 0.049 0.050 41.057 41.106 grid_integrate_task_list 15 10.0 33.579 33.622 33.579 33.622 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.038 29.038 calculate_rho_elec 16 6.0 0.182 0.182 29.038 29.038 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.182 28.187 cp_fm_diag_elpa_base 15 8.0 26.328 26.901 28.176 28.177 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.785 27.825 pw_gpu_c1dr3d_3d_ps 585 12.1 5.583 5.590 27.684 27.684 pw_gpu_r3dc1d_3d_ps 501 11.9 5.657 5.685 25.970 26.011 grid_collocate_task_list 16 7.0 17.218 17.236 17.218 17.236 cp_fm_cholesky_restore 45 7.0 15.642 16.360 15.642 16.360 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.696 13.715 density_rs2pw 16 7.0 0.002 0.002 11.626 11.642 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.845 9.845 vdW_energy 15 10.0 9.542 9.563 9.542 9.563 mp_alltoall_z22v 1086 14.0 9.341 9.428 9.341 9.428 pw_gpu_ffc 585 13.1 9.040 9.074 9.040 9.074 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.513 8.623 xc_vxc_pw_create 15 9.0 0.184 0.184 8.524 8.525 pw_gpu_cff 501 12.9 8.390 8.395 8.390 8.395 potential_pw2rs 15 10.0 0.007 0.007 7.429 7.436 pw_gpu_sf 585 13.1 6.930 6.939 6.930 6.939 pw_gpu_fg 501 12.9 6.724 6.733 6.724 6.733 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.364 6.497 x_to_yz 585 13.1 1.021 1.027 6.098 6.148 dbcsr_complete_redistribute 46 8.3 1.712 1.747 5.774 5.817 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.505 5.510 yz_to_x 501 12.9 0.880 0.885 5.143 5.170 cp_fm_uplo_to_full 30 8.0 3.820 5.116 3.820 5.116 xc_pw_derive 90 11.0 0.001 0.001 5.020 5.037 xc_rho_set_and_dset_create 15 10.0 0.133 0.136 4.953 4.959 build_core_ppnl 1 5.0 4.758 4.772 4.758 4.772 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=204.861, 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=101.04599999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.579, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=26.328, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.218, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.642, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.048, 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 2.150 2.267 161.117 161.117 qs_energies 1 2.0 0.000 0.000 158.766 158.768 ls_scf 1 3.0 0.000 0.000 151.695 151.699 ls_scf_main 1 4.0 0.000 0.001 139.827 139.828 density_matrix_trs4 5 5.0 0.004 0.004 111.617 111.680 dbcsr_multiply_generic 95 6.2 0.159 0.159 96.422 96.536 multiply_cannon 95 7.2 2.136 2.657 67.356 67.596 multiply_cannon_loop 95 8.2 0.168 0.169 56.134 56.390 multiply_cannon_multrec 190 9.2 42.762 42.795 47.901 47.960 ls_scf_dm_to_ks 5 5.0 0.000 0.000 26.330 26.386 make_m2s 190 7.2 0.015 0.015 24.715 24.728 make_images 190 8.2 5.487 5.719 24.167 24.187 matrix_ls_to_qs 5 6.0 0.000 0.000 17.364 17.538 dbcsr_complete_redistribute 11 7.5 10.403 10.478 14.778 14.952 matrix_decluster 5 7.0 0.000 0.000 13.441 13.602 arnoldi_extremal 6 6.2 0.000 0.000 11.650 11.653 arnoldi_normal_ev 6 7.2 0.005 0.005 11.649 11.652 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.378 11.497 build_subspace 12 8.2 0.032 0.033 11.404 11.405 rebuild_ks_matrix 6 7.2 0.000 0.000 10.985 10.990 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.985 10.990 build_dftb_coulomb 6 9.2 0.830 0.831 10.688 10.692 make_images_data 190 9.2 0.006 0.007 10.331 10.632 dbcsr_matrix_vector_mult 310 9.0 0.074 0.075 10.319 10.323 hybrid_alltoall_any 201 10.0 6.755 6.846 9.929 10.215 ls_scf_init_scf 1 4.0 0.000 0.000 10.186 10.188 dbcsr_matrix_vector_mult_local 310 10.0 9.822 9.827 9.826 9.831 tb_ewald_overlap 6 10.2 9.287 9.487 9.287 9.487 calculate_norms 380 9.2 7.722 7.958 7.722 7.958 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.738 7.741 dbcsr_finalize 277 7.6 0.091 0.095 7.516 7.547 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.009 7.009 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 6.992 6.994 dbcsr_merge_all 247 8.6 1.415 1.453 6.917 6.959 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.411 6.460 build_neighbor_lists_sab_tbe 1 5.0 6.223 6.278 6.223 6.278 setup_rec_index_2d 190 8.2 5.006 5.032 5.006 5.032 dbcsr_copy 443 8.0 0.946 0.954 4.880 4.901 dbcsr_special_finalize 285 9.2 0.005 0.005 4.713 4.716 dbcsr_data_new 3509 9.3 3.985 4.586 3.985 4.586 dbcsr_sort_indices 643 10.1 4.427 4.438 4.427 4.438 dbcsr_add_d 130 6.0 0.001 0.001 4.304 4.340 dbcsr_add_anytype 130 7.0 1.864 1.864 4.303 4.340 dbcsr_dot 66 6.3 3.823 3.826 4.059 4.160 dbcsr_mm_accdrv_process 8119 10.0 0.428 0.484 4.087 4.100 dbcsr_copy_into_existing 5 8.0 3.923 3.935 3.923 3.935 mp_waitall_1 2666 10.6 3.475 3.648 3.475 3.648 dbcsr_mm_accdrv_process_sort 8119 11.0 3.605 3.616 3.605 3.616 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.060 3.555 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.060 3.555 tree_to_linear_d 11 10.5 3.533 3.550 3.533 3.550 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.030 3.524 dbcsr_mm_accdrv_init 95 11.2 0.255 0.359 3.029 3.524 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=161.117, 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=81.121, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.762, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.403, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.822, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.287, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.722, 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 48.960 48.960 lib_test 1 2.0 0.000 0.000 48.942 48.954 dbcsr_run_tests 3 3.0 0.000 0.000 48.941 48.953 test_multiplies_multiproc 3 4.0 0.001 0.001 38.004 38.004 dbcsr_multiply_generic 9 5.0 0.002 0.002 29.393 29.398 multiply_cannon 9 6.0 0.106 0.192 19.410 19.902 multiply_cannon_loop 9 7.0 0.003 0.003 17.990 18.335 multiply_cannon_multrec 18 8.0 9.467 9.679 16.522 16.829 dbcsr_make_random_matrix 9 4.0 7.580 7.581 10.815 10.815 dbcsr_finalize 27 5.7 0.001 0.001 7.391 7.414 dbcsr_merge_all 18 6.5 3.672 3.694 7.278 7.297 dbcsr_mm_accdrv_process 8199 9.0 1.081 1.187 6.839 6.934 dbcsr_redistribute 9 5.0 3.612 3.615 6.056 6.059 make_m2s 18 6.0 0.001 0.001 5.100 5.111 make_images 18 7.0 0.340 0.342 5.066 5.078 dbcsr_mm_accdrv_process_sort 8199 10.0 4.677 4.692 4.677 4.692 make_images_data 18 8.0 0.001 0.001 3.029 3.037 hybrid_alltoall_any 18 9.0 2.506 2.519 2.988 2.996 mp_alltoall_d11v 27 6.0 2.165 2.167 2.165 2.167 tree_to_linear_d 9 7.0 1.855 1.858 1.855 1.858 dbcsr_data_copy_aa2 18 7.5 1.614 1.615 1.614 1.615 dbcsr_data_release 507 7.7 1.382 1.391 1.382 1.391 jit_kernel_multiply 6 10.0 1.081 1.107 1.081 1.107 dbcsr_data_new 354 7.4 0.967 1.088 0.967 1.088 dbcsr_checksum 6 5.0 0.993 1.004 1.006 1.006 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.96, 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=19.952, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.467, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.58, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.677, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.672, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.612, 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 0.045 0.045 206.961 206.961 qs_mol_dyn_low 1 2.0 0.004 0.004 205.394 205.430 qs_forces 6 3.8 0.001 0.001 129.703 129.703 qs_energies 6 4.8 0.000 0.000 122.369 122.369 scf_env_do_scf 6 5.8 0.000 0.000 115.663 115.663 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.490 108.490 velocity_verlet 5 3.0 0.003 0.003 98.161 98.211 rebuild_ks_matrix 119 8.1 0.000 0.001 89.498 89.498 qs_ks_build_kohn_sham_matrix 119 9.1 0.022 0.022 89.497 89.498 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.436 84.437 fft_wrap_pw1pw2 2059 12.4 0.043 0.044 70.258 70.378 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.348 67.591 qs_vxc_create 119 10.1 0.002 0.002 56.479 56.480 xc_vxc_pw_create 119 11.1 1.549 1.555 56.477 56.478 xc_pw_derive 714 13.1 0.010 0.010 39.405 39.562 qmmm_el_coupling 6 3.8 0.000 0.000 39.547 39.547 qmmm_elec_with_gaussian 6 4.8 0.021 0.022 39.541 39.541 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 38.080 38.226 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.523 10.539 37.732 37.777 qmmm_elec_gaussian_low_G 6 6.8 33.298 33.445 33.298 33.445 qmmm_forces 6 3.8 0.001 0.001 33.066 33.066 pw_gpu_r3dc1d_3d_ps 964 14.0 9.478 9.493 32.470 32.636 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 32.479 32.530 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 31.110 31.167 xc_rho_set_and_dset_create 119 12.1 2.488 2.505 28.222 28.257 xc_pw_divergence 119 12.1 0.006 0.006 26.297 26.355 qmmm_forces_gaussian_low_G 6 6.8 25.946 26.022 25.946 26.022 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.611 23.834 calculate_rho_elec 119 8.3 1.112 1.112 23.610 23.833 mp_alltoall_z22v 2059 16.4 18.039 18.243 18.039 18.243 density_rs2pw 119 9.3 0.008 0.008 17.351 17.517 sum_up_and_integrate 119 10.1 0.004 0.005 16.453 16.473 integrate_v_rspace 119 11.1 0.022 0.022 16.268 16.289 x_to_yz 1095 15.8 2.396 2.401 12.166 12.284 dbcsr_multiply_generic 2598 12.3 0.101 0.102 11.302 11.466 potential_pw2rs 119 12.1 0.034 0.035 10.544 10.544 yz_to_x 964 15.0 1.827 1.839 10.097 10.199 multiply_cannon 2598 13.3 0.231 0.235 9.642 9.917 multiply_cannon_loop 2598 14.3 0.271 0.271 9.137 9.409 qs_ks_ddapc 119 10.1 0.002 0.002 9.294 9.298 pw_gpu_sf 1095 15.8 8.509 8.513 8.509 8.513 pw_gpu_fg 964 15.0 7.975 8.255 7.975 8.255 init_scf_loop 6 6.8 0.000 0.000 7.171 7.171 qs_scf_new_mos 113 7.2 0.001 0.001 7.167 7.167 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.166 7.167 ot_scf_mini 113 9.2 0.002 0.002 6.870 6.872 multiply_cannon_multrec 5196 15.3 3.222 3.258 6.709 6.751 pw_gpu_ffc 1095 15.8 6.516 6.571 6.516 6.571 grid_integrate_task_list 119 12.1 5.702 5.724 5.702 5.724 xc_functional_eval 238 13.1 0.003 0.003 5.319 5.359 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.164 5.183 qmmm_forces_with_gaussian_LG 6 7.8 5.164 5.183 5.164 5.183 grid_collocate_task_list 119 9.3 5.114 5.143 5.114 5.143 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.093 5.093 pw_gpu_cff 964 15.0 4.854 4.881 4.854 4.881 pw_poisson_solve 125 9.9 0.003 0.003 4.866 4.867 ot_mini 113 10.2 0.001 0.001 4.790 4.790 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.782 4.783 qmmm_elec_with_gaussian_LG 6 7.8 4.782 4.783 4.782 4.783 init_scf_run 6 5.8 0.000 0.000 4.516 4.516 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.516 4.516 pw_derive 1089 13.4 4.222 4.249 4.222 4.249 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=206.961, 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=109.677, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.298, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.946, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.039, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.523, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.478, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 65abb2dd290a ---> 1ba464024a27 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in c8aa2e880941 ---> Removed intermediate container c8aa2e880941 ---> a8787d786278 Step 47/47 : ENTRYPOINT [] ---> Running in 7d2ff26f3992 ---> Removed intermediate container 7d2ff26f3992 ---> 8f056676ab52 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 8f056676ab52 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: 2026-08-09 07:45:05+00:00