StartDate: 2026-06-30 07:13:11+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 9aade48c2594dbd2c2f587aae942cd3903ec1d6d CommitTime: 2026-06-29 17:15:06 +0200 CommitAuthor: Ole Schütt CommitSubject: Tests: Rerun tests that only barely clear the slowness threshold (#5484) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=9aade48c2594dbd2c2f587aae942cd3903ec1d6d 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 420.9MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : 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/parse_if.py ./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 ./tools/build_utils/fypp ./scripts/ ---> Using cache ---> f0caf6fbc4ae Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> cc9288039445 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 9dccd3fdd246 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 2d0ceec22e70 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 12677ea44ea4 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 40359a46f237 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> d18178dd8dab Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> b803b9884d53 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 9efdaa647616 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5d101777f380 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 3921f8a71127 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1a906ea02e09 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 76fa3fa78bae Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> fa762faf54a7 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 4657e7e2d133 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 046e988fb9ae Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> c3a1fd4b624d Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 5de380c5f43f Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> d8553f239f33 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> fda65a25f584 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> cdb5b4c570bd Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> b209a21ca043 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 2851b35a160e Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 98e2fc99df11 Step 34/46 : COPY ./src ./src ---> Using cache ---> c8bdadd3a014 Step 35/46 : COPY ./data ./data ---> Using cache ---> 3837f345c7ba Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> fa65c1bb7134 Step 37/46 : COPY ./cmake ./cmake ---> Using cache ---> 4d2115f92c04 Step 38/46 : COPY ./CMakeLists.txt . ---> 4a1075cf53c9 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4b71eabc5838 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in db678daf3975 ==================== 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-2026.02.001/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 -- 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-2026.02.001/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: - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/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 - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (15.6s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container db678daf3975 ---> 2275e0cab7a0 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 6d53f4374226 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 85841ecaeb11 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 442663566aba Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in f554170a1bba ============== 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 ========== 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 0.029 104.574 104.574 qs_mol_dyn_low 1 2.0 0.005 0.005 104.133 104.136 qs_forces 11 3.9 0.002 0.002 104.081 104.082 qs_energies 11 4.9 0.001 0.001 92.276 92.277 scf_env_do_scf 11 5.9 0.001 0.001 76.162 76.162 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 64.897 64.897 velocity_verlet 10 3.0 0.002 0.002 64.543 64.561 rebuild_ks_matrix 119 8.3 0.001 0.001 27.749 27.749 qs_ks_build_kohn_sham_matrix 119 9.3 0.021 0.021 27.748 27.748 dbcsr_multiply_generic 2286 12.5 0.161 0.162 26.638 26.727 qs_ks_update_qs_env 119 7.6 0.001 0.002 25.762 25.763 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.396 22.397 calculate_rho_elec 119 8.7 0.922 0.923 22.395 22.396 qs_scf_new_mos 108 7.5 0.001 0.001 21.839 21.855 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.838 21.854 ot_scf_mini 108 9.5 0.003 0.003 19.799 19.800 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 16.990 17.027 sum_up_and_integrate 119 10.3 0.003 0.003 14.633 14.700 integrate_v_rspace 119 11.3 0.361 0.363 14.532 14.599 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.563 14.592 multiply_cannon 2286 13.5 0.373 0.376 13.334 13.347 multiply_cannon_loop 2286 14.5 0.291 0.292 12.151 12.176 make_m2s 4572 13.5 0.048 0.048 11.548 11.563 ot_mini 108 10.5 0.001 0.001 11.524 11.525 make_images 4572 14.5 1.207 1.223 11.358 11.373 init_scf_loop 11 6.9 0.000 0.000 11.180 11.180 density_rs2pw 119 9.7 0.009 0.009 11.080 11.168 grid_collocate_task_list 119 9.7 10.366 10.434 10.366 10.434 pw_gpu_r3dc1d_3d_ps 606 13.1 2.374 2.385 8.741 8.746 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.458 8.657 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.260 8.260 pw_gpu_c1dr3d_3d_ps 595 14.2 2.250 2.264 8.217 8.248 prepare_preconditioner 11 7.9 0.000 0.000 7.748 7.752 make_preconditioner 11 8.9 0.000 0.000 7.748 7.752 grid_integrate_task_list 119 12.3 7.576 7.643 7.576 7.643 init_scf_run 11 5.9 0.000 0.000 7.169 7.169 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.168 7.168 qs_ot_get_derivative 108 11.5 0.002 0.002 7.061 7.062 hybrid_alltoall_any 4725 16.4 4.992 5.017 6.860 6.892 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.557 6.819 make_images_data 4572 15.5 0.062 0.062 6.742 6.757 multiply_cannon_multrec 4572 15.5 2.106 2.135 6.647 6.665 potential_pw2rs 119 12.3 0.038 0.038 6.594 6.595 ot_diis_step 108 11.5 0.006 0.006 4.437 4.437 build_core_ppl_forces 11 5.9 4.269 4.410 4.269 4.410 mp_alltoall_z22v 1201 15.6 4.366 4.402 4.366 4.402 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.212 4.291 dbcsr_mm_accdrv_process 9594 16.2 0.870 1.035 4.149 4.165 wfi_extrapolate 11 7.9 0.001 0.001 4.133 4.133 mp_waitall_1 64495 16.9 3.821 3.852 3.821 3.852 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.841 3.842 apply_single 119 13.6 0.001 0.001 3.840 3.842 dbcsr_complete_redistribute 329 12.2 1.306 1.316 3.421 3.680 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.653 3.662 calculate_dm_sparse 119 9.5 0.001 0.001 3.541 3.561 qs_ot_get_p 119 10.4 0.002 0.002 3.515 3.517 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.144 3.144 multiply_cannon_sync_h2d 4572 15.5 2.995 2.996 2.995 2.996 transfer_rs2pw 487 10.6 0.010 0.010 2.732 2.888 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.884 2.884 qs_create_task_list 11 7.9 0.000 0.000 2.732 2.805 generate_qs_task_list 11 8.9 1.234 1.249 2.732 2.805 jit_kernel_multiply 11 15.7 2.646 2.797 2.646 2.797 pw_poisson_solve 119 10.3 0.003 0.003 2.713 2.724 yz_to_x 606 14.1 0.464 0.467 2.700 2.720 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.687 2.687 x_to_yz 595 15.2 0.498 0.501 2.627 2.636 calculate_first_density_matrix 1 7.0 0.000 0.000 2.551 2.552 cp_fm_cholesky_invert 11 10.9 2.486 2.486 2.486 2.486 transfer_rs2pw_140 130 11.5 1.615 1.627 2.281 2.445 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.440 2.442 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.344 2.346 qs_ot_p2m_diag 50 11.0 0.092 0.094 2.286 2.288 pw_gpu_fg 606 14.1 2.220 2.232 2.220 2.232 build_core_ppl 11 7.9 2.165 2.221 2.165 2.221 dbcsr_special_finalize 6858 15.5 0.044 0.045 2.150 2.157 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=104.574, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=73.005, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.366, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.576, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.992, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.366, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.269, 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 0.028 0.029 96.591 96.591 qs_mol_dyn_low 1 2.0 0.005 0.005 96.125 96.128 qs_forces 11 3.9 0.002 0.002 96.074 96.074 qs_energies 11 4.9 0.001 0.001 84.156 84.158 scf_env_do_scf 11 5.9 0.001 0.001 67.193 67.193 velocity_verlet 10 3.0 0.002 0.002 61.108 61.126 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 55.740 55.740 rebuild_ks_matrix 107 8.3 0.001 0.001 25.451 25.453 qs_ks_build_kohn_sham_matrix 107 9.3 0.019 0.020 25.451 25.453 dbcsr_multiply_generic 1966 12.4 0.145 0.145 24.112 24.136 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.314 23.316 qs_scf_new_mos 96 7.5 0.001 0.001 19.378 19.383 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.377 19.382 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.935 17.947 calculate_rho_elec 107 8.7 0.837 0.840 17.935 17.946 ot_scf_mini 96 9.5 0.003 0.003 17.556 17.556 fft_wrap_pw1pw2 1081 11.6 0.023 0.023 15.459 15.479 sum_up_and_integrate 107 10.3 0.003 0.003 13.566 13.587 integrate_v_rspace 107 11.3 0.331 0.331 13.471 13.493 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.288 13.319 multiply_cannon 1966 13.4 0.333 0.341 12.165 12.167 init_scf_loop 11 6.9 0.000 0.000 11.368 11.368 multiply_cannon_loop 1966 14.4 0.255 0.257 11.165 11.173 make_m2s 3932 13.4 0.044 0.044 10.364 10.372 ot_mini 96 10.5 0.001 0.001 10.293 10.294 density_rs2pw 107 9.7 0.008 0.008 10.125 10.226 make_images 3932 14.4 1.079 1.082 10.195 10.202 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.355 9.355 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 8.548 8.717 pw_gpu_r3dc1d_3d_ps 546 13.1 2.172 2.188 7.959 7.964 prepare_preconditioner 11 7.9 0.000 0.000 7.961 7.963 make_preconditioner 11 8.9 0.000 0.000 7.961 7.963 pw_gpu_c1dr3d_3d_ps 535 14.2 2.033 2.054 7.471 7.487 grid_integrate_task_list 107 12.3 7.180 7.200 7.180 7.200 grid_collocate_task_list 107 9.7 6.944 7.018 6.944 7.018 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.749 7.010 init_scf_run 11 5.9 0.000 0.000 6.913 6.913 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.912 6.912 qs_ot_get_derivative 96 11.5 0.002 0.002 6.401 6.402 multiply_cannon_multrec 3932 15.4 1.843 1.846 6.238 6.244 hybrid_alltoall_any 4079 16.3 4.499 4.510 6.165 6.175 make_images_data 3932 15.4 0.055 0.056 6.026 6.032 potential_pw2rs 107 12.3 0.034 0.034 5.960 5.962 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.638 4.791 build_core_ppl_forces 11 5.9 4.323 4.453 4.323 4.453 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.231 4.294 dbcsr_mm_accdrv_process 8450 16.1 0.677 0.681 4.044 4.055 mp_alltoall_z22v 1081 15.6 3.969 4.032 3.969 4.032 wfi_extrapolate 11 7.9 0.001 0.001 3.919 3.919 ot_diis_step 96 11.5 0.006 0.006 3.871 3.871 dbcsr_complete_redistribute 317 12.2 1.314 1.327 3.605 3.869 qs_create_task_list 11 7.9 0.000 0.000 3.731 3.822 generate_qs_task_list 11 8.9 1.570 1.575 3.731 3.822 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.411 3.412 apply_single 107 13.6 0.001 0.001 3.410 3.412 mp_waitall_1 55487 16.8 3.362 3.398 3.362 3.398 calculate_dm_sparse 107 9.5 0.001 0.001 3.314 3.321 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.196 3.197 qs_ot_get_p 107 10.4 0.001 0.001 3.096 3.098 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.877 2.879 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.863 2.875 jit_kernel_multiply 11 15.7 2.796 2.806 2.796 2.806 multiply_cannon_sync_h2d 3932 15.4 2.710 2.717 2.710 2.717 transfer_rs2pw 439 10.6 0.009 0.009 2.537 2.686 calculate_first_density_matrix 1 7.0 0.000 0.000 2.548 2.548 yz_to_x 546 14.1 0.426 0.430 2.452 2.480 pw_poisson_solve 107 10.3 0.003 0.003 2.476 2.479 cp_fm_cholesky_invert 11 10.9 2.467 2.467 2.467 2.467 x_to_yz 535 15.2 0.442 0.446 2.385 2.412 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.325 2.326 transfer_rs2pw_140 118 11.5 1.489 1.505 2.122 2.281 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.256 2.266 build_core_ppl 11 7.9 2.162 2.200 2.162 2.200 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.150 2.153 build_kinetic_matrix_low 22 6.9 1.977 1.987 2.083 2.092 build_overlap_matrix_low 22 6.9 1.958 1.963 2.061 2.065 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.795 2.060 pw_gpu_fg 546 14.1 2.028 2.039 2.028 2.039 qs_ot_p2m_diag 44 11.0 0.080 0.081 2.017 2.019 dbcsr_special_finalize 5898 15.4 0.039 0.040 1.973 1.983 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=96.591, 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=69.67599999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.18, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.944, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.499, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.323, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.969, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.047 249.077 249.078 qs_mol_dyn_low 1 2.0 0.005 0.005 248.323 248.326 qs_forces 11 3.9 0.002 0.002 248.270 248.270 qs_energies 11 4.9 0.001 0.002 214.716 214.716 velocity_verlet 10 3.0 0.002 0.002 196.161 196.180 scf_env_do_scf 11 5.9 0.001 0.002 192.873 192.874 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 168.119 168.119 rebuild_ks_matrix 117 8.5 0.001 0.001 127.311 127.320 qs_ks_build_kohn_sham_matrix 117 9.5 0.021 0.021 127.310 127.319 qs_ks_update_qs_env 120 7.8 0.001 0.001 113.126 113.135 fft_wrap_pw1pw2 2000 12.9 0.051 0.051 70.678 70.785 qs_vxc_create 117 10.5 0.004 0.004 67.875 67.929 xc_vxc_pw_create 117 11.5 1.553 1.556 67.871 67.926 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.935 67.057 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.197 62.209 calculate_rho_elec 117 8.9 1.310 1.315 62.196 62.208 sum_up_and_integrate 117 10.5 0.003 0.003 44.918 44.968 integrate_v_rspace 117 11.5 0.224 0.226 44.721 44.771 grid_collocate_task_list 117 9.9 42.120 42.212 42.120 42.212 xc_rho_set_and_dset_create 117 12.5 0.941 0.947 39.866 39.922 xc_pw_derive 702 13.5 0.011 0.011 39.166 39.291 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.597 10.700 37.749 37.762 grid_integrate_task_list 117 12.5 33.293 33.342 33.293 33.342 pw_gpu_r3dc1d_3d_ps 947 14.5 9.667 9.699 32.866 32.985 xc_pw_divergence 117 12.5 0.007 0.007 26.054 26.135 init_scf_loop 14 6.8 0.001 0.001 24.687 24.687 mp_alltoall_z22v 2000 16.9 19.440 19.747 19.440 19.747 dbcsr_multiply_generic 2035 12.5 0.154 0.156 18.879 18.939 density_rs2pw 117 9.9 0.010 0.011 18.737 18.845 xc_functional_eval 117 13.5 0.002 0.002 18.588 18.670 pbe_lda_eval 117 14.5 18.586 18.668 18.586 18.668 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.255 18.537 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.998 14.999 qs_scf_new_mos 106 7.8 0.001 0.001 14.019 14.033 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.018 14.032 x_to_yz 1053 16.2 2.451 2.464 12.737 12.886 ot_scf_mini 106 9.8 0.003 0.003 12.542 12.551 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.150 12.150 potential_pw2rs 117 12.5 0.059 0.060 11.203 11.203 yz_to_x 947 15.5 1.788 1.791 10.942 11.084 build_core_ppl_forces 11 5.9 9.331 9.619 9.331 9.619 multiply_cannon 2035 13.5 0.333 0.340 9.434 9.443 init_scf_run 11 5.9 0.000 0.000 9.176 9.176 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.175 9.175 prepare_preconditioner 14 7.8 0.000 0.000 8.898 8.902 make_preconditioner 14 8.8 0.000 0.000 8.898 8.902 pw_gpu_sf 1053 16.2 8.427 8.431 8.427 8.431 multiply_cannon_loop 2035 14.5 0.259 0.260 8.349 8.377 make_m2s 4070 13.5 0.048 0.048 7.870 7.888 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.828 7.853 make_images 4070 14.5 1.038 1.043 7.678 7.696 ot_mini 106 10.8 0.001 0.001 7.620 7.630 pw_gpu_fg 947 15.5 7.535 7.544 7.535 7.544 wfi_extrapolate 11 7.9 0.002 0.002 7.136 7.136 pw_gpu_ffc 1053 16.2 5.969 6.024 5.969 6.024 build_kinetic_matrix_low 22 6.9 5.657 5.661 5.750 5.754 build_overlap_matrix_low 22 6.9 5.592 5.617 5.680 5.705 pw_poisson_solve 117 10.5 0.003 0.004 4.726 4.744 qs_ot_get_derivative 106 11.8 0.002 0.002 4.725 4.734 pw_gpu_cff 947 15.5 4.657 4.657 4.657 4.657 transfer_rs2pw 479 10.8 0.010 0.011 4.444 4.568 make_full_single_inverse 14 9.8 0.002 0.002 4.492 4.493 multiply_cannon_multrec 4070 15.5 1.792 1.839 4.431 4.468 make_images_data 4070 15.5 0.058 0.058 4.110 4.140 hybrid_alltoall_any 4213 16.4 2.866 2.884 4.096 4.125 pw_derive 1053 13.8 3.975 3.994 3.975 3.994 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.945 3.957 transfer_rs2pw_200 128 11.7 2.685 2.720 3.696 3.827 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.639 3.798 build_core_ppl 11 7.9 3.564 3.600 3.564 3.600 mp_waitall_1 57459 16.9 3.554 3.573 3.554 3.573 transfer_pw2rs 479 13.4 0.007 0.007 3.191 3.198 ot_diis_step 106 11.8 0.005 0.005 2.874 2.874 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.816 2.816 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.039 2.782 2.782 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.720 2.759 pw_copy 1755 13.0 2.639 2.656 2.639 2.656 qs_create_task_list 11 7.9 0.000 0.000 2.598 2.611 generate_qs_task_list 11 8.9 1.457 1.457 2.598 2.611 gev_build_subspace 23 11.5 0.011 0.011 2.602 2.602 transfer_pw2rs_200 128 14.1 1.628 1.659 2.562 2.571 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.450 2.459 apply_single 120 13.8 0.001 0.001 2.450 2.458 dbcsr_complete_redistribute 323 11.8 0.932 0.950 2.243 2.417 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.400 2.408 2.407 2.416 dbcsr_mm_accdrv_process 9388 16.2 0.826 1.076 2.367 2.373 calculate_dm_sparse 117 9.7 0.001 0.001 2.217 2.224 pw_poisson_set 118 11.5 0.005 0.006 2.084 2.103 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.092 2.099 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.012 2.013 pw_integral_ab_c1d_c1d_gs 117 11.5 1.879 1.886 1.905 1.910 multiply_cannon_sync_h2d 4070 15.5 1.745 1.839 1.745 1.839 qs_ot_get_p 120 10.5 0.001 0.001 1.761 1.765 dbcsr_special_finalize 6105 15.5 0.038 0.039 1.581 1.589 pw_axpy 1170 12.0 1.579 1.588 1.579 1.588 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.516 1.541 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.360 1.518 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.501 1.504 dbcsr_merge_single_wm 4070 16.5 0.143 0.144 1.457 1.465 cp_fm_cholesky_invert 14 10.8 1.437 1.437 1.437 1.437 mp_sendrecv_dv 479 12.8 1.243 1.332 1.243 1.332 multiply_cannon_metrocomm1 4070 15.5 0.013 0.014 1.302 1.331 calculate_rho_core 11 7.9 0.173 0.174 1.294 1.318 dbcsr_dot 1125 12.2 1.223 1.233 1.295 1.308 jit_kernel_multiply 11 15.1 1.004 1.253 1.004 1.253 calculate_first_density_matrix 1 7.0 0.000 0.000 1.210 1.210 transfer_dbcsr_to_fm 14 10.8 0.001 0.002 0.999 1.022 dbcsr_sort_data 4070 17.5 1.014 1.021 1.014 1.021 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.989 0.990 dbcsr_finalize 4628 13.9 0.066 0.067 0.952 0.977 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.766 0.921 dbcsr_merge_all 4098 15.1 0.185 0.185 0.833 0.858 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.855 0.857 build_core_ppnl_forces 11 5.9 0.837 0.842 0.837 0.842 dbcsr_copy 7812 13.3 0.206 0.207 0.831 0.834 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.822 0.822 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.811 0.813 calculate_ptrace_kp 234 9.5 0.001 0.001 0.811 0.812 mp_alltoall_d11v 1899 13.8 0.793 0.805 0.793 0.805 grid_create_task_list 11 9.9 0.797 0.800 0.797 0.800 mp_sum_d 3821 11.6 0.542 0.755 0.542 0.755 cp_fm_cholesky_decompose 28 10.5 0.729 0.752 0.729 0.752 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.707 0.722 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.693 0.693 cp_fm_uplo_to_full 47 13.4 0.507 0.671 0.507 0.671 make_images_pack 4070 15.5 0.650 0.653 0.665 0.667 qs_init_subsys 1 2.0 0.001 0.001 0.662 0.662 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.656 0.657 cp_fm_diag_elpa_base 19 14.0 0.645 0.648 0.656 0.656 qs_env_setup 1 3.0 0.000 0.000 0.654 0.655 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.653 0.654 pw_env_rebuild 1 5.0 0.000 0.000 0.653 0.654 pw_grid_setup 4 6.0 0.000 0.000 0.627 0.628 calculate_ecore_overlap 22 5.9 0.001 0.002 0.328 0.621 pw_grid_setup_internal 4 7.0 0.007 0.007 0.615 0.616 transfer_rs2pw_70 117 11.9 0.398 0.398 0.578 0.585 make_basis_sm 14 9.3 0.001 0.001 0.579 0.580 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.569 0.570 dbcsr_copy_into_existing 22 7.9 0.565 0.566 0.566 0.566 acc_transpose_blocks 4070 15.5 0.025 0.026 0.557 0.558 dbcsr_mm_accdrv_process_sort 9388 17.2 0.537 0.544 0.537 0.544 pw_zero 585 13.0 0.524 0.524 0.524 0.524 pw_grid_sort 4 8.0 0.366 0.366 0.496 0.497 transfer_pw2rs_70 117 14.5 0.314 0.315 0.486 0.488 dbcsr_sort_indices 10929 16.5 0.467 0.471 0.467 0.471 parallel_gemm_fm_cosma 96 8.9 0.432 0.434 0.432 0.434 compute_matrix_w 11 5.9 0.000 0.000 0.428 0.429 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.428 0.429 dbcsr_data_copy_aa2 2343 15.5 0.405 0.414 0.405 0.414 reorthogonalize_vectors 10 9.0 0.000 0.000 0.411 0.411 ot_scf_init 14 7.8 0.002 0.002 0.404 0.408 integrate_v_core_rspace 11 7.9 0.072 0.073 0.360 0.372 mp_alltoall_i22 633 13.6 0.214 0.363 0.214 0.363 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.236 0.238 0.360 0.361 mp_sum_l 6134 13.5 0.337 0.359 0.337 0.359 dbcsr_desymmetrize_deep 143 11.8 0.096 0.098 0.355 0.358 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.344 0.346 dbcsr_add_d 1795 13.1 0.003 0.003 0.336 0.338 dbcsr_add_anytype 1795 14.1 0.176 0.179 0.333 0.335 distribute_tasks 11 9.9 0.329 0.331 0.329 0.331 setup_rec_index_2d 4070 14.5 0.300 0.300 0.300 0.300 pw_scale 468 12.0 0.290 0.293 0.290 0.293 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.272 0.275 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.266 0.273 dbcsr_mm_multrec_finalize 2035 17.5 0.023 0.024 0.267 0.270 dbcsr_make_untransposed_blocks 2481 13.4 0.254 0.256 0.267 0.269 acc_transpose_blocks_kernels 4070 16.5 0.055 0.055 0.255 0.256 acc_transpose_blocks_sync 12210 16.5 0.250 0.253 0.250 0.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=249.077, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=125.041, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.12, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.293, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.44, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.586, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.597, 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 0.194 0.194 936.045 936.046 qs_mol_dyn_low 1 2.0 0.004 0.004 933.590 933.593 qs_forces 11 3.9 0.002 0.002 933.538 933.538 qs_energies 11 4.9 0.001 0.001 839.252 839.253 scf_env_do_scf 11 5.9 0.001 0.002 799.649 799.650 velocity_verlet 10 3.0 0.002 0.002 742.708 742.727 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 719.733 719.733 rebuild_ks_matrix 117 8.5 0.001 0.001 646.671 646.674 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.023 646.670 646.674 qs_ks_update_qs_env 119 7.8 0.001 0.001 567.452 567.453 fft_wrap_pw1pw2 3053 12.6 0.076 0.078 443.459 443.631 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 425.581 425.753 qs_vxc_create 117 10.5 0.004 0.004 402.654 402.673 xc_vxc_pw_create 117 11.5 4.830 4.844 402.650 402.669 xc_rho_set_and_dset_create 117 12.5 6.196 6.198 271.483 271.645 qs_rho_update_rho_low 117 7.9 0.002 0.002 231.061 231.064 calculate_rho_elec 234 8.9 7.159 7.168 231.060 231.062 pw_gpu_c1dr3d_3d_ps 1521 15.1 125.670 126.278 222.486 222.503 pw_gpu_r3dc1d_3d_ps 1532 14.1 127.277 127.673 220.879 221.070 xc_pw_derive 702 13.5 0.012 0.013 189.988 190.008 sum_up_and_integrate 117 10.5 0.005 0.006 189.467 189.797 integrate_v_rspace 234 11.5 0.438 0.440 188.626 188.959 density_rs2pw 234 9.9 0.023 0.023 169.347 169.793 xc_functional_eval 234 13.5 0.004 0.004 166.502 166.716 libxc_lda_eval 234 14.5 166.492 166.706 166.498 166.712 xc_pw_divergence 117 12.5 0.007 0.007 124.948 124.984 potential_pw2rs 234 12.5 0.288 0.290 99.485 99.663 grid_integrate_task_list 234 12.5 88.701 89.213 88.701 89.213 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 80.016 80.017 init_scf_loop 13 6.8 0.001 0.001 79.850 79.850 mp_alltoall_z22v 3053 16.6 73.998 75.049 73.998 75.049 grid_collocate_task_list 234 9.9 54.421 54.844 54.421 54.844 x_to_yz 1521 16.1 8.786 8.789 45.115 45.841 yz_to_x 1532 15.1 7.520 7.545 45.190 45.487 transfer_rs2pw 947 10.9 0.022 0.022 36.943 37.417 transfer_rs2pw_400 245 11.8 26.650 26.735 32.348 32.826 pw_gpu_sf 1521 16.1 31.547 31.607 31.547 31.607 pw_gpu_fg 1532 15.1 30.884 30.961 30.884 30.961 transfer_pw2rs 947 13.5 0.017 0.018 30.206 30.215 transfer_pw2rs_400 245 14.3 21.652 21.694 26.890 26.893 init_scf_run 11 5.9 0.000 0.000 25.171 25.171 scf_env_initial_rho_setup 11 6.9 0.001 0.001 25.170 25.170 wfi_extrapolate 11 7.9 0.002 0.002 21.458 21.458 pw_gpu_ffc 1521 16.1 20.127 20.167 20.127 20.167 dbcsr_multiply_generic 2100 12.6 0.154 0.156 19.131 19.465 pw_poisson_solve 117 10.5 0.004 0.004 17.562 17.581 pw_gpu_cff 1532 15.1 17.371 17.384 17.371 17.384 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.109 14.264 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.010 14.062 qs_scf_new_mos 106 7.8 0.001 0.001 13.993 13.999 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.992 13.998 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.916 13.916 ot_scf_mini 106 9.8 0.003 0.003 12.527 12.529 pw_derive 1053 13.8 11.745 11.766 11.745 11.766 multiply_cannon 2100 13.6 0.327 0.330 9.468 9.482 pw_copy 2223 13.1 8.814 8.841 8.814 8.841 mp_waitall_1 59747 17.0 8.772 8.819 8.772 8.819 pw_integral_ab_c1d_c1d_gs 117 11.5 8.500 8.531 8.790 8.809 prepare_preconditioner 13 7.8 0.000 0.000 8.590 8.595 make_preconditioner 13 8.8 0.000 0.000 8.590 8.595 multiply_cannon_loop 2100 14.6 0.262 0.262 8.396 8.401 make_m2s 4200 13.6 0.045 0.046 7.668 7.676 ot_mini 106 10.8 0.001 0.001 7.594 7.596 make_images 4200 14.6 1.024 1.025 7.481 7.490 mp_sendrecv_dv 947 12.9 6.933 7.297 6.933 7.297 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.178 7.185 build_core_ppl_forces 11 5.9 6.520 6.683 6.520 6.683 pw_poisson_set 118 11.5 0.006 0.007 6.501 6.520 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.347 6.399 pw_axpy 1638 11.7 5.761 5.788 5.761 5.788 calculate_rho_core 11 7.9 0.458 0.461 5.113 5.169 build_kinetic_matrix_low 22 6.9 4.794 4.797 4.881 4.884 build_overlap_matrix_low 22 6.9 4.748 4.765 4.827 4.845 qs_ot_get_derivative 106 11.8 0.002 0.002 4.765 4.766 multiply_cannon_multrec 4200 15.6 1.843 1.855 4.490 4.506 make_full_single_inverse 13 9.8 0.002 0.002 4.192 4.192 hybrid_alltoall_any 4338 16.5 2.781 2.789 4.010 4.020 make_images_data 4200 15.6 0.056 0.056 3.991 4.005 transfer_rs2pw_140 234 11.9 2.871 2.897 3.858 3.871 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.596 3.738 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.872 2.911 ot_diis_step 106 11.8 0.005 0.006 2.809 2.809 build_core_ppl 11 7.9 2.684 2.741 2.684 2.741 transfer_pw2rs_140 234 14.5 1.687 1.689 2.667 2.673 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.658 2.658 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.622 2.622 dbcsr_complete_redistribute 312 11.8 1.020 1.026 2.344 2.499 gev_build_subspace 22 11.5 0.010 0.010 2.458 2.459 dbcsr_mm_accdrv_process 9484 16.3 0.791 0.927 2.383 2.387 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.372 2.374 apply_single 119 13.8 0.001 0.001 2.372 2.373 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.266 2.293 2.272 2.299 calculate_dm_sparse 117 9.7 0.001 0.001 2.194 2.198 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.183 2.183 qs_init_subsys 1 2.0 0.001 0.001 2.179 2.179 qs_env_setup 1 3.0 0.000 0.000 2.171 2.172 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.170 2.171 pw_env_rebuild 1 5.0 0.000 0.000 2.170 2.171 pw_grid_setup 4 6.0 0.000 0.000 2.101 2.102 pw_zero 702 12.6 2.074 2.077 2.074 2.077 pw_grid_setup_internal 4 7.0 0.021 0.022 2.067 2.068 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.986 1.989 qs_create_task_list 11 7.9 0.000 0.000 1.827 1.892 generate_qs_task_list 11 8.9 0.938 0.948 1.827 1.892 qs_ot_get_p 119 10.6 0.001 0.001 1.803 1.803 multiply_cannon_sync_h2d 4200 15.6 1.763 1.786 1.763 1.786 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.715 1.737 pw_grid_sort 4 8.0 1.229 1.247 1.679 1.706 dbcsr_special_finalize 6300 15.6 0.038 0.039 1.529 1.533 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.372 1.514 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.492 1.494 dbcsr_merge_single_wm 4200 16.6 0.139 0.143 1.407 1.411 integrate_v_core_rspace 11 7.9 0.155 0.156 1.374 1.375 mp_sum_d 3885 11.5 1.182 1.314 1.182 1.314 cp_fm_cholesky_invert 13 10.8 1.303 1.303 1.303 1.303 dbcsr_dot 1134 12.2 1.200 1.207 1.268 1.274 multiply_cannon_metrocomm1 4200 15.6 0.013 0.013 1.270 1.270 calculate_first_density_matrix 1 7.0 0.000 0.000 1.235 1.235 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.217 1.234 jit_kernel_multiply 12 15.1 1.056 1.188 1.056 1.188 mp_sum_l 6329 13.5 0.777 1.103 0.777 1.103 pw_scale 585 11.9 1.089 1.090 1.089 1.090 dbcsr_finalize 4788 14.0 0.066 0.068 0.971 0.987 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.977 0.977 dbcsr_sort_data 4200 17.6 0.973 0.973 0.973 0.973 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.802 0.939 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=936.045, 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=353.9069999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=166.492, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=127.277, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=125.67, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.701, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=73.998, 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 0.018 0.020 105.881 105.881 qs_energies 1 2.0 0.000 0.000 105.550 105.553 mp2_main 1 3.0 0.000 0.000 98.952 98.956 mp2_gpw_main 1 4.0 0.000 0.000 97.260 97.263 rpa_ri_compute_en 1 5.0 0.000 0.000 88.994 88.997 rpa_num_int 1 6.0 0.001 0.001 88.984 88.988 dbt_total 2336 9.6 0.021 0.022 70.701 70.703 compute_mat_P_omega 1 7.0 0.002 0.002 69.965 69.965 compute_mat_P_omega_contract 10 8.0 5.347 5.393 69.636 69.656 dbt_contract 787 11.0 0.048 0.048 46.844 46.847 dbt_tas_total 1149 12.2 0.142 0.146 36.706 36.707 dbt_tas_multiply 807 12.1 0.003 0.003 35.996 35.997 dbt_tas_dbm 807 14.1 0.006 0.006 27.864 27.865 dbm_multiply 807 16.1 26.585 26.961 26.585 26.961 compute_mat_P_omega_calc_M_occ 250 9.0 5.345 5.388 24.503 24.503 dbt_copy 1107 10.7 0.067 0.067 24.158 24.378 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.228 18.664 dbt_reshape 594 11.8 6.593 6.793 16.129 16.228 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.321 15.321 compute_QP_energies 1 7.0 0.000 0.000 12.856 12.856 compute_self_energy_cubic_gw 1 8.0 0.122 0.123 12.855 12.855 dbt_tas_reserve_blocks_index 3266 14.3 0.670 0.671 10.731 10.832 dbm_reserve_blocks 3634 15.3 10.350 10.453 10.350 10.453 dbt_crop 1042 12.0 6.631 6.740 8.880 9.046 dbt_reserve_blocks_index 2347 13.0 0.315 0.315 8.870 8.920 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.751 8.751 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.674 8.744 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 8.256 8.256 mp_waitall_2 2656 15.9 7.966 8.018 7.966 8.018 dbt_tas_mm_2 251 15.0 0.003 0.003 7.458 7.458 dbt_communicate_buffer 594 12.8 0.012 0.012 7.013 7.024 contract_cubic_gw 21 9.0 0.000 0.000 6.428 6.428 scf_env_do_scf 1 3.0 0.000 0.000 6.047 6.047 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.047 6.047 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.521 5.536 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.413 5.428 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.566 4.617 dbt_tas_copy 511 11.5 2.502 2.533 4.500 4.578 multiply_cannon 30 9.1 0.017 0.018 4.374 4.422 multiply_cannon_loop 30 10.1 0.004 0.005 4.319 4.368 multiply_cannon_multrec 60 11.1 0.257 0.263 3.763 3.789 get_2c_integrals 1 6.0 0.000 0.000 3.761 3.761 mp_sync 8688 11.6 2.582 3.260 2.582 3.260 dbcsr_mm_accdrv_process 328 12.3 0.022 0.022 3.223 3.235 jit_kernel_multiply 17 11.6 3.195 3.206 3.195 3.206 qs_scf_new_mos 17 5.0 0.000 0.000 3.100 3.133 compute_2c_integrals 1 7.0 0.000 0.000 2.990 2.990 trace_sigma_gw 21 9.0 0.374 0.379 2.749 2.749 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.448 2.459 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.220 0.221 2.323 2.442 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.435 2.436 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.418 2.434 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.405 2.406 rebuild_ks_matrix 17 6.0 0.000 0.000 2.398 2.399 convert_to_new_pgrid 2421 14.1 0.037 0.038 2.384 2.388 dbm_copy 1614 15.1 2.347 2.350 2.347 2.350 fill_fm_L_from_L_loc_non_block 1 9.0 2.322 2.338 2.322 2.338 build_3c_integrals 5 6.0 1.510 1.564 2.161 2.280 dbt_split_copyback 70 10.6 0.879 0.882 2.196 2.213 rpa_num_int_RPA_matrix_operati 10 7.0 0.000 0.000 2.148 2.148 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.881, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=47.756, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.585, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.35, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.966, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.631, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.593, 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 0.022 199.999 200.000 qs_forces 1 2.0 0.000 0.000 199.558 199.558 rebuild_ks_matrix 7 6.6 0.000 0.000 195.454 195.454 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 195.454 195.454 hfx_ks_matrix 7 8.6 0.000 0.000 191.476 191.476 dbt_total 849 11.0 0.009 0.010 141.904 141.904 hfx_ri_update_ks 7 9.6 0.000 0.000 107.132 107.132 hfx_ri_update_ks_Pmat 7 10.6 22.185 22.249 107.126 107.127 qs_energies 1 3.0 0.000 0.000 102.061 102.061 scf_env_do_scf 1 4.0 0.000 0.000 100.106 100.106 qs_ks_update_qs_env 8 6.0 0.000 0.000 98.002 98.002 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 97.459 97.459 hfx_ri_update_forces 1 7.0 1.109 1.121 84.342 84.342 dbt_contract 207 12.4 0.050 0.050 80.646 80.647 dbt_tas_total 369 13.4 0.079 0.080 66.545 66.545 dbt_tas_multiply 216 13.5 0.001 0.001 63.646 63.646 dbt_copy 423 11.8 0.045 0.045 56.251 57.331 scf_env_do_scf_inner_loop 6 5.0 0.000 0.000 54.029 54.029 dbt_tas_dbm 216 15.5 0.002 0.002 49.877 49.877 hfx_ri_forces_Pmat_3c 1 8.0 3.724 3.757 48.212 48.244 dbm_multiply 216 17.5 47.075 47.094 47.075 47.094 init_scf_loop 2 5.0 0.000 0.000 46.076 46.076 dbt_reshape 175 13.2 19.079 19.493 43.481 43.934 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.334 30.334 precalc_derivatives 1 8.0 1.923 1.961 29.983 29.985 mp_waitall_2 1022 16.5 22.436 22.541 22.436 22.541 dbt_tas_mm_2 91 16.5 0.001 0.001 20.982 20.982 dbt_communicate_buffer 175 14.2 0.005 0.005 18.516 18.615 dbt_tas_reserve_blocks_index 1323 15.4 1.709 1.722 17.803 18.275 dbm_reserve_blocks 1491 16.3 16.732 17.192 16.732 17.192 dbt_crop 372 13.7 13.076 13.357 16.922 17.148 build_3c_derivatives 3 9.0 2.535 2.539 16.898 16.904 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.639 16.639 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.603 15.802 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.159 15.159 dbt_reserve_blocks_index 889 14.5 0.612 0.614 14.713 14.829 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.425 14.533 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.317 14.317 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.075 11.155 dbt_tas_copy 248 12.5 4.089 4.300 7.551 8.104 mp_sync 2901 12.8 6.703 7.862 6.703 7.862 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.526 5.526 dbt_tas_replicate 168 15.1 2.325 2.328 5.095 5.137 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.777 4.777 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.725 1.733 4.504 4.512 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=199.999, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=72.49199999999999, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.075, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.436, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=22.185, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.079, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.732, 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 0.012 105.824 105.824 qs_energies 1 2.0 0.000 0.000 105.630 105.630 mp2_main 1 3.0 0.000 0.000 98.533 98.533 mp2_gpw_main 1 4.0 0.001 0.001 98.123 98.124 mp2_ri_gpw_compute_in 1 5.0 0.581 0.582 52.989 53.013 mp2_ri_gpw_compute_en 1 5.0 0.095 0.096 45.071 45.095 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.321 44.344 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.023 13.133 42.318 42.321 dbcsr_multiply_generic 2666 8.0 0.175 0.179 23.051 23.287 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.108 22.345 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.777 0.780 16.773 16.857 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.020 16.374 16.643 local_gemm 1040 8.0 15.995 16.077 15.995 16.077 make_m2s 5332 9.0 0.059 0.060 13.224 13.315 make_images 5332 10.0 2.255 2.280 13.031 13.123 multiply_cannon 2666 9.0 0.434 0.438 9.111 9.431 hybrid_alltoall_any 6683 11.6 8.844 8.938 9.128 9.223 make_images_data 5332 11.0 0.074 0.079 9.041 9.129 multiply_cannon_loop 2666 10.0 0.211 0.213 7.923 8.232 get_2c_integrals 1 6.0 0.005 0.005 8.084 8.087 integrate_v_rspace 1338 8.0 1.045 1.051 7.753 7.763 fft_wrap_pw1pw2 26668 10.4 0.150 0.153 7.616 7.731 collocate_function 1328 8.0 5.519 5.639 7.428 7.704 compute_2c_integrals 1 7.0 0.007 0.008 7.474 7.474 compute_2c_integrals_loop_lm 1 8.0 0.014 0.023 7.189 7.297 mp2_eri_2c_integrate_gpw 1 9.0 2.228 2.301 7.176 7.274 scf_env_do_scf 1 3.0 0.000 0.000 6.217 6.219 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.217 6.219 mp2_ri_gpw_compute_en_comm 221 7.0 1.059 1.073 5.954 6.121 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.693 3.713 5.592 5.640 mp2_ri_gpw_compute_en_ener 1040 7.0 5.423 5.458 5.423 5.458 grid_integrate_task_list 1338 9.0 5.371 5.386 5.371 5.386 multiply_cannon_multrec 2676 11.0 1.982 2.371 4.140 4.550 qs_scf_new_mos 10 5.0 0.000 0.000 4.541 4.542 fft_wrap_pw1pw2_20 10647 11.4 0.023 0.023 4.341 4.476 mp_sendrecv_dm3 442 8.0 3.829 3.984 3.829 3.984 pw_gpu_r3dc1d_3d 13282 12.2 3.671 3.850 3.671 3.850 eigensolver 11 5.8 0.002 0.002 3.194 3.198 potential_pw2rs 2666 10.0 0.107 0.109 2.744 2.813 pw_gpu_c1dr3d_3d 13280 12.7 2.698 2.758 2.698 2.758 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.515 2.516 cp_fm_diag_elpa_base 11 7.8 2.424 2.443 2.514 2.514 collocate_single_gaussian 1328 10.0 0.106 0.106 2.347 2.386 copy_dbcsr_to_fm 1351 8.0 0.036 0.038 2.333 2.362 replicate_iaK_2intgroup 1 6.0 2.190 2.197 2.331 2.339 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.022 2.319 2.334 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.262 2.331 fill_local_i_aL 884 7.5 2.210 2.216 2.210 2.216 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=105.824, 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=57.019999999999996, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.995, 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=13.023, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.844, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.519, 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=5.423, 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 0.075 0.076 205.974 205.974 qs_energies 1 2.0 0.000 0.000 204.852 204.852 scf_env_do_scf 1 3.0 0.000 0.000 191.250 191.250 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 191.250 191.250 qs_ks_update_qs_env 15 5.0 0.000 0.000 104.743 104.743 rebuild_ks_matrix 15 6.0 0.000 0.000 104.536 104.537 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 104.536 104.537 qs_vxc_create 15 8.0 0.052 0.103 61.301 61.377 qs_scf_new_mos 15 5.0 0.000 0.001 54.534 54.578 fft_wrap_pw1pw2 1086 10.0 0.029 0.029 53.910 53.928 calculate_dispersion_nonloc 15 9.0 11.072 11.107 52.565 52.592 eigensolver 15 6.0 0.002 0.002 45.173 45.214 sum_up_and_integrate 15 8.0 0.000 0.000 41.705 41.784 integrate_v_rspace 15 9.0 0.046 0.046 41.681 41.760 grid_integrate_task_list 15 10.0 34.142 34.142 34.142 34.142 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.334 29.336 calculate_rho_elec 16 6.0 0.189 0.190 29.334 29.336 pw_gpu_c1dr3d_3d_ps 585 12.1 5.586 5.766 27.882 27.885 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.660 27.737 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.330 27.334 cp_fm_diag_elpa_base 15 8.0 25.443 26.053 27.324 27.325 pw_gpu_r3dc1d_3d_ps 501 11.9 5.204 5.817 25.993 26.008 grid_collocate_task_list 16 7.0 17.383 17.387 17.383 17.387 cp_fm_cholesky_restore 45 7.0 15.859 16.621 15.859 16.621 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.747 13.795 density_rs2pw 16 7.0 0.002 0.002 11.750 11.751 mp_alltoall_z22v 1086 14.0 9.895 10.629 9.895 10.629 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.260 10.260 vdW_energy 15 10.0 9.825 9.877 9.825 9.877 pw_gpu_ffc 585 13.1 9.085 9.095 9.085 9.095 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.899 9.009 xc_vxc_pw_create 15 9.0 0.185 0.186 8.683 8.685 pw_gpu_cff 501 12.9 8.592 8.614 8.592 8.614 potential_pw2rs 15 10.0 0.007 0.007 7.493 7.572 pw_gpu_sf 585 13.1 6.992 7.021 6.992 7.021 pw_gpu_fg 501 12.9 6.563 6.580 6.563 6.580 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.381 6.428 x_to_yz 585 13.1 1.018 1.031 6.186 6.344 yz_to_x 501 12.9 0.851 0.856 5.578 6.137 dbcsr_complete_redistribute 46 8.3 1.697 1.698 5.670 5.692 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.646 5.653 cp_fm_uplo_to_full 30 8.0 3.862 5.188 3.862 5.188 xc_pw_derive 90 11.0 0.001 0.001 5.112 5.120 build_core_ppnl 1 5.0 5.063 5.104 5.063 5.104 xc_rho_set_and_dset_create 15 10.0 0.132 0.132 5.002 5.018 gspace_mixing 14 5.0 0.130 0.131 4.220 4.220 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=205.974, 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=102.07499999999999, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.142, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.443, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.383, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.859, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.072, 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 2.524 2.538 168.077 168.077 qs_energies 1 2.0 0.000 0.000 165.450 165.450 ls_scf 1 3.0 0.000 0.000 157.847 157.848 ls_scf_main 1 4.0 0.001 0.001 146.104 146.104 density_matrix_trs4 5 5.0 0.004 0.004 115.216 115.217 dbcsr_multiply_generic 95 6.2 0.181 0.194 99.823 99.868 multiply_cannon 95 7.2 2.263 2.677 70.359 70.363 multiply_cannon_loop 95 8.2 0.174 0.174 59.088 59.170 multiply_cannon_multrec 190 9.2 45.367 45.503 50.780 50.888 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.965 28.967 make_m2s 190 7.2 0.016 0.016 24.777 24.839 make_images 190 8.2 5.343 5.467 24.222 24.282 matrix_ls_to_qs 5 6.0 0.000 0.000 18.034 18.043 dbcsr_complete_redistribute 11 7.5 10.864 10.865 15.283 15.290 matrix_decluster 5 7.0 0.000 0.000 13.922 13.929 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.864 12.870 rebuild_ks_matrix 6 7.2 0.000 0.000 12.584 12.585 build_dftb_ks_matrix 6 8.2 0.001 0.001 12.584 12.585 build_dftb_coulomb 6 9.2 0.826 0.827 12.275 12.276 arnoldi_extremal 6 6.2 0.000 0.000 11.835 11.837 arnoldi_normal_ev 6 7.2 0.005 0.005 11.835 11.837 build_subspace 12 8.2 0.033 0.033 11.592 11.592 tb_ewald_overlap 6 10.2 10.191 11.191 10.191 11.191 dbcsr_matrix_vector_mult 310 9.0 0.077 0.078 10.528 10.560 make_images_data 190 9.2 0.007 0.007 10.451 10.503 hybrid_alltoall_any 201 10.0 6.778 6.873 10.047 10.098 dbcsr_matrix_vector_mult_local 310 10.0 10.021 10.055 10.026 10.059 ls_scf_init_scf 1 4.0 0.000 0.000 9.887 9.888 calculate_norms 380 9.2 7.750 8.013 7.750 8.013 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.916 7.921 dbcsr_finalize 277 7.6 0.105 0.108 7.697 7.833 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.541 7.541 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.173 7.176 dbcsr_merge_all 247 8.6 1.480 1.603 7.043 7.173 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.888 6.972 build_neighbor_lists_sab_tbe 1 5.0 6.688 6.762 6.688 6.762 dbcsr_copy 443 8.0 0.895 0.924 5.019 5.063 setup_rec_index_2d 190 8.2 4.938 4.955 4.938 4.955 dbcsr_special_finalize 285 9.2 0.005 0.006 4.923 4.927 dbcsr_sort_indices 643 10.1 4.719 4.726 4.719 4.726 dbcsr_add_d 130 6.0 0.001 0.001 4.404 4.517 dbcsr_add_anytype 130 7.0 1.855 1.860 4.403 4.516 dbcsr_data_new 3509 9.3 4.058 4.513 4.058 4.513 dbcsr_mm_accdrv_process 8119 10.0 0.504 0.514 4.324 4.333 dbcsr_dot 66 6.3 3.953 3.963 4.142 4.185 dbcsr_copy_into_existing 5 8.0 4.112 4.127 4.112 4.127 dbcsr_mm_accdrv_process_sort 8119 11.0 3.819 3.819 3.819 3.819 mp_waitall_1 2666 10.6 3.599 3.818 3.599 3.818 tree_to_linear_d 11 10.5 3.562 3.564 3.562 3.564 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.081 3.542 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.080 3.542 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.051 3.512 dbcsr_mm_accdrv_init 95 11.2 0.216 0.217 3.050 3.512 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=168.077, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=83.884, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.367, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=10.864, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.191, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.021, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.75, 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 51.123 51.123 lib_test 1 2.0 0.000 0.000 51.117 51.118 dbcsr_run_tests 3 3.0 0.000 0.001 51.116 51.116 test_multiplies_multiproc 3 4.0 0.001 0.001 39.581 39.664 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.652 30.652 multiply_cannon 9 6.0 0.207 0.208 20.129 20.757 multiply_cannon_loop 9 7.0 0.003 0.003 18.635 19.151 multiply_cannon_multrec 18 8.0 9.871 10.369 17.295 17.813 dbcsr_make_random_matrix 9 4.0 8.039 8.098 11.398 11.481 dbcsr_finalize 27 5.7 0.001 0.001 7.683 7.710 dbcsr_merge_all 18 6.5 3.831 3.836 7.566 7.586 dbcsr_mm_accdrv_process 8199 9.0 1.136 1.222 7.200 7.208 dbcsr_redistribute 9 5.0 3.738 3.767 6.234 6.243 make_m2s 18 6.0 0.001 0.001 5.278 5.295 make_images 18 7.0 0.378 0.380 5.242 5.257 dbcsr_mm_accdrv_process_sort 8199 10.0 4.898 4.916 4.898 4.916 make_images_data 18 8.0 0.001 0.001 3.087 3.094 hybrid_alltoall_any 18 9.0 2.552 2.562 3.045 3.052 mp_alltoall_d11v 27 6.0 2.204 2.210 2.204 2.210 tree_to_linear_d 9 7.0 1.916 1.933 1.916 1.933 dbcsr_data_copy_aa2 18 7.5 1.674 1.681 1.674 1.681 dbcsr_data_release 507 7.7 1.460 1.460 1.460 1.460 mp_sum_l 61 4.9 0.659 1.306 0.659 1.306 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.658 1.306 jit_kernel_multiply 6 10.0 1.166 1.241 1.166 1.241 dbcsr_data_new 354 7.4 1.030 1.158 1.030 1.158 dbcsr_checksum 6 5.0 1.091 1.101 1.104 1.104 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=51.123, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.746, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.871, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.039, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.898, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.831, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.738, 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 0.049 0.052 216.014 216.014 qs_mol_dyn_low 1 2.0 0.004 0.005 214.373 214.414 qs_forces 6 3.8 0.001 0.001 131.056 131.056 qs_energies 6 4.8 0.001 0.001 123.616 123.617 scf_env_do_scf 6 5.8 0.000 0.000 116.414 116.414 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 108.936 108.936 velocity_verlet 5 3.0 0.004 0.004 104.786 104.838 rebuild_ks_matrix 119 8.1 0.001 0.001 89.769 89.770 qs_ks_build_kohn_sham_matrix 119 9.1 0.021 0.022 89.769 89.770 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.724 84.726 fft_wrap_pw1pw2 2059 12.4 0.047 0.048 70.364 70.411 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 67.357 67.389 qs_vxc_create 119 10.1 0.004 0.004 56.746 56.746 xc_vxc_pw_create 119 11.1 1.605 1.609 56.742 56.743 qmmm_el_coupling 6 3.8 0.000 0.000 45.369 45.381 qmmm_elec_with_gaussian 6 4.8 0.024 0.024 45.363 45.374 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 43.616 43.666 xc_pw_derive 714 13.1 0.011 0.011 39.380 39.384 qmmm_elec_gaussian_low_G 6 6.8 38.518 38.613 38.518 38.613 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.514 10.519 37.888 37.923 qmmm_forces 6 3.8 0.001 0.001 35.018 35.018 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 34.359 34.524 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.881 33.055 pw_gpu_r3dc1d_3d_ps 964 14.0 9.473 9.482 32.416 32.426 xc_rho_set_and_dset_create 119 12.1 2.545 2.550 28.469 28.496 qmmm_forces_gaussian_low_G 6 6.8 27.447 27.619 27.447 27.619 xc_pw_divergence 119 12.1 0.006 0.007 26.275 26.313 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.862 24.106 calculate_rho_elec 119 8.3 1.178 1.179 23.862 24.105 mp_alltoall_z22v 2059 16.4 18.263 18.327 18.263 18.327 density_rs2pw 119 9.3 0.009 0.009 17.526 17.797 sum_up_and_integrate 119 10.1 0.003 0.003 16.343 16.379 integrate_v_rspace 119 11.1 0.022 0.022 16.147 16.182 x_to_yz 1095 15.8 2.285 2.292 12.243 12.248 dbcsr_multiply_generic 2598 12.3 0.106 0.108 11.833 11.987 potential_pw2rs 119 12.1 0.035 0.035 10.470 10.472 multiply_cannon 2598 13.3 0.241 0.242 10.089 10.377 yz_to_x 964 15.0 1.764 1.764 10.070 10.121 multiply_cannon_loop 2598 14.3 0.271 0.271 9.561 9.846 qs_ks_ddapc 119 10.1 0.003 0.003 9.411 9.419 pw_gpu_sf 1095 15.8 8.566 8.575 8.566 8.575 pw_gpu_fg 964 15.0 7.773 7.828 7.773 7.828 init_scf_loop 6 6.8 0.000 0.000 7.474 7.474 qs_scf_new_mos 113 7.2 0.001 0.001 7.293 7.295 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.292 7.294 multiply_cannon_multrec 5196 15.3 3.295 3.356 7.067 7.121 ot_scf_mini 113 9.2 0.002 0.002 6.992 6.994 pw_gpu_ffc 1095 15.8 6.547 6.573 6.547 6.573 grid_integrate_task_list 119 12.1 5.654 5.691 5.654 5.691 xc_functional_eval 238 13.1 0.003 0.003 5.535 5.553 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.434 5.436 qmmm_forces_with_gaussian_LG 6 7.8 5.434 5.436 5.434 5.436 grid_collocate_task_list 119 9.3 5.124 5.147 5.124 5.147 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.097 5.142 qmmm_elec_with_gaussian_LG 6 7.8 5.097 5.142 5.097 5.142 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.077 5.078 pw_gpu_cff 964 15.0 5.030 5.034 5.030 5.034 init_scf_run 6 5.8 0.000 0.000 4.893 4.894 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.893 4.893 ot_mini 113 10.2 0.001 0.001 4.880 4.881 pw_poisson_solve 125 9.9 0.004 0.004 4.805 4.810 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=216.014, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=111.799, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=38.518, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.447, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.263, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.514, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.473, yerr=0.0 Summary: Performance test took 40 minutes. Status: OK ---> Removed intermediate container f554170a1bba ---> f04d63d78be7 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in e021e7393078 ---> Removed intermediate container e021e7393078 ---> 2e25e90e1ce9 Step 46/46 : ENTRYPOINT [] ---> Running in e284e9395dba ---> Removed intermediate container e284e9395dba ---> e5c4e18a4473 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e5c4e18a4473 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: 2026-06-30 08:16:52+00:00