StartDate: 2026-08-24 07:13:30+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 7d24c81c2c5a753d2f62878836458700dda48a08 CommitTime: 2026-08-23 21:39:03 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: OT: Extend L-BFGS to orbital rotations (#5833) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=7d24c81c2c5a753d2f62878836458700dda48a08 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 425.8MB Step 1/47 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 6cb9b761b877: Waiting 5a2aba542b08: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 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 ---> 433bd8f7368f 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 ---> fe54fc8e7ed0 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 91b4d707469f Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0df29e3b2248 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> d7875c09f9ee Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1ab4d6d9c0e0 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> e737da9070e4 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 2bb61eeef4a1 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> ef3122eb6afd Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> f8647df2bd2d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 6c244d12e2fb Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 64d9012fe647 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d8ea1321e48a Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 673f70625ff5 Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 84d8fb4e7e6e Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> faa52bd86e5a Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 042aa1478c67 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 4fe36d398853 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 6c8b09bc292e Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> df3cf23083c0 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> bc2426d26119 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> a6591d9053d5 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 1e022a8d1212 Step 34/47 : COPY ./src ./src ---> 4d1e02023443 Step 35/47 : COPY ./data ./data ---> c7c3bb76b940 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 574db279c40b Step 37/47 : COPY ./cmake ./cmake ---> 3adeff409f29 Step 38/47 : COPY ./CMakeLists.txt . ---> c44dd33301e8 Step 39/47 : COPY ./CMakePresets.json . ---> a45212daab29 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 4c19d4606f08 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in f53f56312a32 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (15.0s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container f53f56312a32 ---> 4f9790d2fe6b Step 42/47 : COPY ./benchmarks ./benchmarks ---> d47e3544b1a5 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> f742ba32a809 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 1fb204e6691b Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in c7f01c947dc8 ============== 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 0.031 0.032 107.664 107.664 qs_mol_dyn_low 1 2.0 0.005 0.005 107.192 107.198 qs_forces 11 3.9 0.003 0.003 107.133 107.133 qs_energies 11 4.9 0.001 0.001 94.893 94.894 scf_env_do_scf 11 5.9 0.001 0.001 78.255 78.255 scf_env_do_scf_inner_loop 108 6.5 0.007 0.011 66.666 66.666 velocity_verlet 10 3.0 0.002 0.002 66.318 66.338 rebuild_ks_matrix 119 8.3 0.001 0.001 28.542 28.543 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 28.542 28.543 dbcsr_multiply_generic 2286 12.5 0.164 0.165 27.282 27.384 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.493 26.493 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.912 22.929 calculate_rho_elec 119 8.7 0.944 0.946 22.911 22.928 qs_scf_new_mos 108 7.5 0.001 0.001 22.493 22.498 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.492 22.497 ot_scf_mini 108 9.5 0.003 0.003 20.432 20.434 fft_wrap_pw1pw2 1201 11.6 0.025 0.025 17.700 17.741 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.222 15.257 sum_up_and_integrate 119 10.3 0.005 0.005 14.936 15.041 integrate_v_rspace 119 11.3 0.369 0.371 14.822 14.927 multiply_cannon 2286 13.5 0.378 0.391 13.606 13.645 multiply_cannon_loop 2286 14.5 0.291 0.295 12.390 12.398 make_m2s 4572 13.5 0.051 0.052 11.845 11.877 ot_mini 108 10.5 0.001 0.001 11.810 11.812 density_rs2pw 119 9.7 0.009 0.009 11.553 11.682 make_images 4572 14.5 1.244 1.255 11.649 11.680 init_scf_loop 11 6.9 0.000 0.000 11.501 11.501 grid_collocate_task_list 119 9.7 10.380 10.477 10.380 10.477 pw_gpu_r3dc1d_3d_ps 606 13.1 2.448 2.457 9.107 9.110 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.780 8.984 pw_gpu_c1dr3d_3d_ps 595 14.2 2.313 2.327 8.562 8.600 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.576 8.576 prepare_preconditioner 11 7.9 0.000 0.000 7.969 7.976 make_preconditioner 11 8.9 0.000 0.000 7.969 7.976 grid_integrate_task_list 119 12.3 7.632 7.739 7.632 7.739 init_scf_run 11 5.9 0.000 0.000 7.362 7.363 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.361 7.362 qs_ot_get_derivative 108 11.5 0.002 0.002 7.278 7.280 hybrid_alltoall_any 4725 16.4 5.154 5.184 7.056 7.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.788 7.046 make_images_data 4572 15.5 0.062 0.064 6.933 6.938 potential_pw2rs 119 12.3 0.038 0.038 6.821 6.821 multiply_cannon_multrec 4572 15.5 2.090 2.104 6.776 6.810 build_core_ppl_forces 11 5.9 4.477 4.630 4.477 4.630 mp_alltoall_z22v 1201 15.6 4.548 4.554 4.548 4.554 ot_diis_step 108 11.5 0.006 0.007 4.508 4.508 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.400 4.494 dbcsr_mm_accdrv_process 9594 16.2 1.178 1.674 4.277 4.292 wfi_extrapolate 11 7.9 0.001 0.002 4.246 4.246 mp_waitall_1 64495 16.9 3.928 3.991 3.928 3.991 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.896 3.901 apply_single 119 13.6 0.001 0.001 3.896 3.901 qs_ot_get_p 119 10.4 0.001 0.002 3.809 3.810 dbcsr_complete_redistribute 329 12.2 1.366 1.366 3.525 3.795 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.716 3.754 calculate_dm_sparse 119 9.5 0.001 0.001 3.616 3.616 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.245 3.245 transfer_rs2pw 487 10.6 0.009 0.010 2.864 3.076 multiply_cannon_sync_h2d 4572 15.5 3.047 3.068 3.047 3.068 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.956 2.957 jit_kernel_multiply 12 15.5 2.445 2.930 2.445 2.930 qs_create_task_list 11 7.9 0.000 0.000 2.752 2.886 generate_qs_task_list 11 8.9 1.309 1.321 2.751 2.886 pw_poisson_solve 119 10.3 0.003 0.003 2.821 2.830 yz_to_x 606 14.1 0.486 0.490 2.803 2.816 copy_dbcsr_to_fm 153 11.3 0.004 0.005 2.769 2.775 x_to_yz 595 15.2 0.518 0.520 2.748 2.760 transfer_rs2pw_140 130 11.5 1.661 1.673 2.405 2.623 calculate_first_density_matrix 1 7.0 0.000 0.000 2.620 2.621 cp_fm_cholesky_invert 11 10.9 2.570 2.570 2.570 2.570 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.539 2.540 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.487 2.489 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.403 2.404 pw_gpu_fg 606 14.1 2.386 2.390 2.386 2.390 build_core_ppl 11 7.9 2.254 2.323 2.254 2.323 dbcsr_special_finalize 6858 15.5 0.043 0.044 2.199 2.214 build_kinetic_matrix_low 22 6.9 2.040 2.062 2.147 2.169 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=107.664, 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=75.473, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.38, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.632, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.154, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.548, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.477, 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 0.030 0.031 98.906 98.906 qs_mol_dyn_low 1 2.0 0.005 0.005 98.420 98.423 qs_forces 11 3.9 0.002 0.002 98.367 98.367 qs_energies 11 4.9 0.001 0.001 86.211 86.211 scf_env_do_scf 11 5.9 0.001 0.001 68.898 68.898 velocity_verlet 10 3.0 0.002 0.002 62.311 62.329 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 57.104 57.104 rebuild_ks_matrix 107 8.3 0.001 0.001 26.009 26.009 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 26.008 26.008 dbcsr_multiply_generic 1966 12.4 0.145 0.147 24.679 24.695 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.834 23.835 qs_scf_new_mos 96 7.5 0.001 0.001 19.999 20.000 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.998 19.999 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.244 18.261 calculate_rho_elec 107 8.7 0.849 0.855 18.243 18.260 ot_scf_mini 96 9.5 0.003 0.003 18.157 18.159 fft_wrap_pw1pw2 1081 11.6 0.023 0.024 15.936 15.951 sum_up_and_integrate 107 10.3 0.005 0.005 13.823 13.837 integrate_v_rspace 107 11.3 0.335 0.336 13.721 13.735 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.686 13.690 multiply_cannon 1966 13.4 0.341 0.348 12.424 12.430 init_scf_loop 11 6.9 0.000 0.000 11.707 11.708 multiply_cannon_loop 1966 14.4 0.254 0.256 11.392 11.414 make_m2s 3932 13.4 0.045 0.045 10.625 10.640 ot_mini 96 10.5 0.001 0.001 10.525 10.526 density_rs2pw 107 9.7 0.008 0.008 10.373 10.483 make_images 3932 14.4 1.115 1.124 10.451 10.465 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.528 9.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.748 8.905 prepare_preconditioner 11 7.9 0.000 0.000 8.247 8.248 make_preconditioner 11 8.9 0.000 0.000 8.247 8.248 pw_gpu_r3dc1d_3d_ps 546 13.1 2.215 2.225 8.218 8.222 pw_gpu_c1dr3d_3d_ps 535 14.2 2.080 2.095 7.688 7.707 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.013 7.274 grid_integrate_task_list 107 12.3 7.242 7.256 7.242 7.256 init_scf_run 11 5.9 0.000 0.000 7.077 7.078 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.077 7.077 grid_collocate_task_list 107 9.7 6.990 7.074 6.990 7.074 qs_ot_get_derivative 96 11.5 0.002 0.002 6.532 6.533 multiply_cannon_multrec 3932 15.4 1.866 1.887 6.392 6.392 hybrid_alltoall_any 4079 16.3 4.626 4.633 6.335 6.349 make_images_data 3932 15.4 0.056 0.057 6.197 6.219 potential_pw2rs 107 12.3 0.034 0.034 6.144 6.146 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.739 4.888 build_core_ppl_forces 11 5.9 4.434 4.561 4.434 4.561 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.323 4.391 dbcsr_mm_accdrv_process 8450 16.1 0.652 0.989 4.157 4.173 mp_alltoall_z22v 1081 15.6 4.077 4.106 4.077 4.106 wfi_extrapolate 11 7.9 0.002 0.002 3.985 3.985 ot_diis_step 96 11.5 0.006 0.006 3.971 3.971 dbcsr_complete_redistribute 317 12.2 1.384 1.405 3.711 3.969 qs_create_task_list 11 7.9 0.000 0.000 3.802 3.879 generate_qs_task_list 11 8.9 1.624 1.637 3.802 3.879 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.505 3.507 apply_single 107 13.6 0.001 0.001 3.504 3.506 mp_waitall_1 55487 16.8 3.451 3.454 3.451 3.454 calculate_dm_sparse 107 9.5 0.001 0.001 3.386 3.388 qs_ot_get_p 107 10.4 0.001 0.001 3.354 3.360 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.243 3.243 jit_kernel_multiply 13 15.8 2.913 3.234 2.913 3.234 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.952 2.959 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.936 2.937 multiply_cannon_sync_h2d 3932 15.4 2.748 2.777 2.748 2.777 transfer_rs2pw 439 10.6 0.008 0.009 2.584 2.755 calculate_first_density_matrix 1 7.0 0.000 0.000 2.628 2.628 cp_fm_cholesky_invert 11 10.9 2.607 2.607 2.607 2.607 yz_to_x 546 14.1 0.439 0.444 2.528 2.543 pw_poisson_solve 107 10.3 0.003 0.003 2.538 2.540 x_to_yz 535 15.2 0.464 0.468 2.451 2.456 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.372 2.375 transfer_rs2pw_140 118 11.5 1.509 1.519 2.167 2.345 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.325 2.332 build_core_ppl 11 7.9 2.213 2.262 2.213 2.262 qs_ot_p2m_diag 44 11.0 0.082 0.084 2.205 2.206 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.181 2.182 pw_gpu_fg 546 14.1 2.134 2.146 2.134 2.146 build_kinetic_matrix_low 22 6.9 2.031 2.038 2.137 2.145 build_overlap_matrix_low 22 6.9 2.011 2.013 2.116 2.118 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.833 2.096 dbcsr_special_finalize 5898 15.4 0.040 0.040 1.998 2.001 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=98.906, 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=71.537, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.242, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.99, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.626, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.434, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.077, 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 0.048 0.049 255.063 255.063 qs_mol_dyn_low 1 2.0 0.005 0.005 254.257 254.260 qs_forces 11 3.9 0.002 0.002 254.203 254.203 qs_energies 11 4.9 0.001 0.001 219.888 219.888 velocity_verlet 10 3.0 0.002 0.002 200.253 200.273 scf_env_do_scf 11 5.9 0.001 0.002 197.172 197.173 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 171.307 171.307 rebuild_ks_matrix 117 8.5 0.001 0.001 130.078 130.082 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.024 130.077 130.081 qs_ks_update_qs_env 120 7.8 0.001 0.001 115.778 115.780 fft_wrap_pw1pw2 2000 12.9 0.049 0.051 72.778 72.928 qs_vxc_create 117 10.5 0.003 0.003 69.782 69.803 xc_vxc_pw_create 117 11.5 1.576 1.580 69.779 69.800 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.910 69.054 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.918 62.928 calculate_rho_elec 117 8.9 1.353 1.359 62.917 62.928 sum_up_and_integrate 117 10.5 0.005 0.005 45.508 45.559 integrate_v_rspace 117 11.5 0.234 0.234 45.304 45.356 grid_collocate_task_list 117 9.9 42.258 42.341 42.258 42.341 xc_rho_set_and_dset_create 117 12.5 0.964 0.975 40.926 41.072 xc_pw_derive 702 13.5 0.011 0.011 40.426 40.558 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.819 10.864 38.868 38.895 pw_gpu_r3dc1d_3d_ps 947 14.5 9.761 9.838 33.849 33.970 grid_integrate_task_list 117 12.5 33.566 33.629 33.566 33.629 xc_pw_divergence 117 12.5 0.006 0.006 26.866 27.013 init_scf_loop 14 6.8 0.001 0.001 25.796 25.797 mp_alltoall_z22v 2000 16.9 19.940 20.147 19.940 20.147 density_rs2pw 117 9.9 0.010 0.010 19.279 19.371 dbcsr_multiply_generic 2035 12.5 0.156 0.157 19.297 19.366 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 18.980 19.169 xc_functional_eval 117 13.5 0.002 0.002 18.991 19.126 pbe_lda_eval 117 14.5 18.989 19.125 18.989 19.125 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.127 15.128 qs_scf_new_mos 106 7.8 0.001 0.001 14.282 14.289 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.281 14.289 x_to_yz 1053 16.2 2.543 2.552 13.084 13.199 ot_scf_mini 106 9.8 0.003 0.003 12.810 12.813 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.789 12.789 potential_pw2rs 117 12.5 0.060 0.061 11.504 11.515 yz_to_x 947 15.5 1.827 1.835 11.226 11.302 build_core_ppl_forces 11 5.9 9.688 9.876 9.688 9.876 prepare_preconditioner 14 7.8 0.000 0.000 9.634 9.636 make_preconditioner 14 8.8 0.000 0.000 9.634 9.636 multiply_cannon 2035 13.5 0.335 0.340 9.603 9.623 init_scf_run 11 5.9 0.000 0.000 9.400 9.401 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.400 9.400 pw_gpu_sf 1053 16.2 8.700 8.735 8.700 8.735 multiply_cannon_loop 2035 14.5 0.257 0.260 8.494 8.523 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.168 8.183 make_m2s 4070 13.5 0.049 0.049 8.075 8.082 pw_gpu_fg 947 15.5 8.036 8.081 8.036 8.081 make_images 4070 14.5 1.063 1.069 7.878 7.884 ot_mini 106 10.8 0.001 0.001 7.772 7.774 wfi_extrapolate 11 7.9 0.002 0.002 7.247 7.247 pw_gpu_ffc 1053 16.2 6.245 6.255 6.245 6.255 build_overlap_matrix_low 22 6.9 5.905 5.928 5.997 6.020 build_kinetic_matrix_low 22 6.9 5.876 5.894 5.970 5.988 qs_ot_get_derivative 106 11.8 0.002 0.002 4.839 4.839 make_full_single_inverse 14 9.8 0.002 0.002 4.828 4.829 pw_poisson_solve 117 10.5 0.003 0.003 4.807 4.812 pw_gpu_cff 947 15.5 4.759 4.772 4.759 4.772 transfer_rs2pw 479 10.8 0.010 0.010 4.596 4.704 multiply_cannon_multrec 4070 15.5 1.799 1.845 4.546 4.582 make_images_data 4070 15.5 0.057 0.058 4.254 4.277 hybrid_alltoall_any 4213 16.4 2.972 2.974 4.241 4.260 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.161 4.179 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.962 4.121 pw_derive 1053 13.8 4.094 4.111 4.094 4.111 transfer_rs2pw_200 128 11.7 2.758 2.777 3.824 3.938 build_core_ppl 11 7.9 3.690 3.742 3.690 3.742 mp_waitall_1 57459 16.9 3.608 3.637 3.608 3.637 transfer_pw2rs 479 13.4 0.007 0.007 3.211 3.213 arnoldi_generalized_ev 14 10.8 0.000 0.000 3.093 3.094 dbcsr_sym_matrix_vector_mult 1269 12.5 0.041 0.042 3.041 3.044 ot_diis_step 106 11.8 0.005 0.005 2.911 2.911 gev_build_subspace 23 11.5 0.013 0.013 2.858 2.859 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.814 2.820 qs_create_task_list 11 7.9 0.000 0.000 2.771 2.774 generate_qs_task_list 11 8.9 1.537 1.538 2.771 2.774 pw_copy 1755 13.0 2.706 2.717 2.706 2.717 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.553 2.656 2.559 2.662 dbcsr_complete_redistribute 323 11.8 1.006 1.063 2.420 2.635 transfer_pw2rs_200 128 14.1 1.629 1.633 2.560 2.561 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.496 2.502 apply_single 120 13.8 0.001 0.001 2.496 2.502 dbcsr_mm_accdrv_process 9388 16.2 1.202 1.295 2.455 2.465 calculate_dm_sparse 117 9.7 0.001 0.001 2.245 2.249 pw_poisson_set 118 11.5 0.005 0.005 2.129 2.135 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.130 2.132 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.087 2.090 pw_integral_ab_c1d_c1d_gs 117 11.5 1.910 1.915 1.929 1.933 multiply_cannon_sync_h2d 4070 15.5 1.760 1.862 1.760 1.862 qs_ot_get_p 120 10.5 0.001 0.001 1.843 1.854 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.615 1.688 dbcsr_special_finalize 6105 15.5 0.037 0.038 1.605 1.610 pw_axpy 1170 12.0 1.609 1.610 1.609 1.610 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.452 1.610 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.560 1.562 cp_fm_cholesky_invert 14 10.8 1.559 1.559 1.559 1.559 dbcsr_merge_single_wm 4070 16.5 0.142 0.143 1.485 1.489 mp_sendrecv_dv 479 12.8 1.308 1.398 1.308 1.398 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.316 1.361 calculate_rho_core 11 7.9 0.179 0.180 1.334 1.352 dbcsr_dot 1125 12.2 1.235 1.241 1.312 1.325 calculate_first_density_matrix 1 7.0 0.000 0.000 1.289 1.289 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.082 1.148 dbcsr_sort_data 4070 17.5 1.052 1.056 1.052 1.056 dbcsr_finalize 4628 13.9 0.065 0.066 0.992 1.051 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.023 1.023 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.844 1.003 dbcsr_merge_all 4098 15.1 0.192 0.193 0.875 0.932 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.888 0.889 mp_alltoall_d11v 1899 13.8 0.866 0.886 0.866 0.886 grid_create_task_list 11 9.9 0.876 0.886 0.876 0.886 build_core_ppnl_forces 11 5.9 0.862 0.874 0.862 0.874 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.866 0.867 cp_fm_cholesky_decompose 28 10.5 0.796 0.861 0.796 0.861 dbcsr_copy 7812 13.3 0.209 0.212 0.848 0.860 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.826 0.828 calculate_ptrace_kp 234 9.5 0.001 0.001 0.825 0.828 jit_kernel_multiply 8 15.0 0.705 0.795 0.705 0.795 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.754 0.754 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.735 0.741 cp_fm_uplo_to_full 47 13.4 0.558 0.722 0.558 0.722 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.717 0.717 cp_fm_diag_elpa_base 19 14.0 0.705 0.708 0.716 0.716 qs_init_subsys 1 2.0 0.001 0.001 0.713 0.713 qs_env_setup 1 3.0 0.000 0.000 0.704 0.705 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.704 0.705 pw_env_rebuild 1 5.0 0.000 0.000 0.703 0.705 make_images_pack 4070 15.5 0.673 0.677 0.688 0.692 pw_grid_setup 4 6.0 0.000 0.000 0.674 0.676 pw_grid_setup_internal 4 7.0 0.008 0.008 0.663 0.664 mp_sum_d 3821 11.6 0.508 0.638 0.508 0.638 transfer_rs2pw_70 117 11.9 0.411 0.412 0.600 0.605 make_basis_sm 14 9.3 0.001 0.001 0.598 0.599 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.591 0.592 dbcsr_copy_into_existing 22 7.9 0.578 0.586 0.579 0.587 acc_transpose_blocks 4070 15.5 0.026 0.026 0.559 0.563 dbcsr_mm_accdrv_process_sort 9388 17.2 0.548 0.554 0.548 0.554 pw_grid_sort 4 8.0 0.397 0.397 0.537 0.537 pw_zero 585 13.0 0.534 0.536 0.534 0.536 transfer_pw2rs_70 117 14.5 0.323 0.324 0.504 0.507 calculate_ecore_overlap 22 5.9 0.002 0.002 0.286 0.472 dbcsr_sort_indices 10929 16.5 0.460 0.462 0.460 0.462 parallel_gemm_fm_cosma 96 8.9 0.443 0.445 0.443 0.445 compute_matrix_w 11 5.9 0.000 0.000 0.434 0.435 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.434 0.435 dbcsr_data_copy_aa2 2343 15.5 0.420 0.435 0.420 0.435 ot_scf_init 14 7.8 0.002 0.002 0.432 0.432 reorthogonalize_vectors 10 9.0 0.000 0.000 0.420 0.421 mp_sum_l 6134 13.5 0.365 0.398 0.365 0.398 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.373 0.375 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.245 0.247 0.369 0.372 dbcsr_desymmetrize_deep 143 11.8 0.094 0.096 0.356 0.358 mp_alltoall_i22 633 13.6 0.211 0.354 0.211 0.354 dbcsr_add_d 1795 13.1 0.003 0.003 0.342 0.347 dbcsr_add_anytype 1795 14.1 0.182 0.186 0.339 0.343 distribute_tasks 11 9.9 0.342 0.343 0.342 0.343 mp_sum_dv 7068 14.3 0.231 0.338 0.231 0.338 setup_rec_index_2d 4070 14.5 0.322 0.323 0.322 0.323 pw_scale 468 12.0 0.300 0.301 0.300 0.301 integrate_v_core_rspace 11 7.9 0.074 0.075 0.293 0.294 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.291 0.291 dbcsr_mm_multrec_finalize 2035 17.5 0.024 0.025 0.286 0.286 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.270 0.275 dbcsr_make_untransposed_blocks 2481 13.4 0.250 0.253 0.263 0.265 acc_transpose_blocks_kernels 4070 16.5 0.056 0.056 0.262 0.264 dbcsr_mm_sched_finalize 2035 18.5 0.256 0.257 0.261 0.262 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=255.063, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=129.49099999999999, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.258, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.566, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.94, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.989, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.819, 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 0.209 0.216 1104.230 1104.230 qs_mol_dyn_low 1 2.0 0.004 0.004 1101.684 1101.687 qs_forces 11 3.9 0.002 0.003 1101.631 1101.631 qs_energies 11 4.9 0.001 0.001 990.964 990.964 scf_env_do_scf 11 5.9 0.001 0.002 949.688 949.689 velocity_verlet 10 3.0 0.002 0.002 878.804 878.823 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 851.380 851.380 rebuild_ks_matrix 117 8.5 0.001 0.001 805.461 805.465 qs_ks_build_kohn_sham_matrix 117 9.5 0.025 0.025 805.460 805.464 qs_ks_update_qs_env 119 7.8 0.001 0.002 711.006 711.011 qs_vxc_create 117 10.5 0.003 0.003 555.718 555.729 xc_vxc_pw_create 117 11.5 5.060 5.064 555.715 555.726 fft_wrap_pw1pw2 3053 12.6 0.077 0.078 460.401 461.294 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 441.789 442.684 xc_rho_set_and_dset_create 117 12.5 6.361 6.366 419.238 419.680 xc_functional_eval 234 13.5 0.004 0.004 310.546 310.983 libxc_spin_unpolarized_eval 234 14.5 310.536 310.973 310.542 310.980 qs_rho_update_rho_low 117 7.9 0.001 0.001 237.435 237.440 calculate_rho_elec 234 8.9 7.493 7.495 237.433 237.439 pw_gpu_c1dr3d_3d_ps 1521 15.1 130.137 130.281 230.682 230.684 pw_gpu_r3dc1d_3d_ps 1532 14.1 131.673 131.934 229.622 230.518 xc_pw_derive 702 13.5 0.012 0.012 197.282 197.820 sum_up_and_integrate 117 10.5 0.008 0.008 193.190 193.831 integrate_v_rspace 234 11.5 0.455 0.455 192.310 192.952 density_rs2pw 234 9.9 0.023 0.023 175.389 175.870 xc_pw_divergence 117 12.5 0.007 0.007 130.072 130.598 potential_pw2rs 234 12.5 0.292 0.295 103.404 103.742 init_scf_loop 13 6.8 0.001 0.001 98.238 98.239 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 95.276 95.276 grid_integrate_task_list 234 12.5 88.449 89.429 88.449 89.429 mp_alltoall_z22v 3053 16.6 76.900 77.307 76.900 77.307 grid_collocate_task_list 234 9.9 54.419 54.890 54.419 54.890 yz_to_x 1532 15.1 7.707 7.721 47.684 48.199 x_to_yz 1521 16.1 9.289 9.298 46.213 46.327 transfer_rs2pw 947 10.9 0.022 0.022 38.338 38.865 transfer_rs2pw_400 245 11.8 27.425 27.494 33.554 34.073 pw_gpu_sf 1521 16.1 33.295 33.308 33.295 33.308 pw_gpu_fg 1532 15.1 32.500 32.588 32.500 32.588 transfer_pw2rs 947 13.5 0.018 0.018 31.223 31.223 transfer_pw2rs_400 245 14.3 22.452 22.487 27.820 27.825 init_scf_run 11 5.9 0.000 0.000 26.035 26.035 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.034 26.034 wfi_extrapolate 11 7.9 0.002 0.002 22.198 22.198 pw_gpu_ffc 1521 16.1 21.009 21.029 21.009 21.029 dbcsr_multiply_generic 2100 12.6 0.158 0.162 19.887 20.528 pw_poisson_solve 117 10.5 0.004 0.004 18.123 18.138 pw_gpu_cff 1532 15.1 17.600 17.632 17.600 17.632 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.230 15.382 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.713 14.713 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.614 14.688 qs_scf_new_mos 106 7.8 0.001 0.001 14.461 14.463 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.460 14.462 ot_scf_mini 106 9.8 0.003 0.003 12.973 12.978 pw_derive 1053 13.8 12.206 12.206 12.206 12.206 multiply_cannon 2100 13.6 0.334 0.335 9.658 9.662 pw_copy 2223 13.1 9.174 9.190 9.174 9.190 mp_waitall_1 59747 17.0 9.029 9.037 9.029 9.037 prepare_preconditioner 13 7.8 0.000 0.000 8.972 8.978 make_preconditioner 13 8.8 0.000 0.000 8.972 8.978 pw_integral_ab_c1d_c1d_gs 117 11.5 8.733 8.748 8.970 8.971 multiply_cannon_loop 2100 14.6 0.266 0.267 8.526 8.536 mp_sendrecv_dv 947 12.9 7.439 8.021 7.439 8.021 make_m2s 4200 13.6 0.047 0.048 7.990 7.999 ot_mini 106 10.8 0.001 0.001 7.858 7.863 make_images 4200 14.6 1.068 1.075 7.795 7.806 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.575 7.606 build_core_ppl_forces 11 5.9 7.085 7.249 7.085 7.249 pw_poisson_set 118 11.5 0.007 0.007 6.820 6.835 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.718 6.767 pw_axpy 1638 11.7 5.937 5.954 5.937 5.954 calculate_rho_core 11 7.9 0.482 0.482 5.347 5.396 build_kinetic_matrix_low 22 6.9 5.101 5.104 5.188 5.191 build_overlap_matrix_low 22 6.9 5.080 5.105 5.165 5.190 qs_ot_get_derivative 106 11.8 0.002 0.002 4.929 4.935 multiply_cannon_multrec 4200 15.6 1.827 1.828 4.575 4.585 make_full_single_inverse 13 9.8 0.002 0.002 4.308 4.310 hybrid_alltoall_any 4338 16.5 2.921 2.935 4.207 4.209 make_images_data 4200 15.6 0.057 0.058 4.180 4.183 transfer_rs2pw_140 234 11.9 2.976 2.991 4.035 4.056 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.851 3.996 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.967 3.029 ot_diis_step 106 11.8 0.006 0.006 2.907 2.907 build_core_ppl 11 7.9 2.836 2.876 2.836 2.876 transfer_pw2rs_140 234 14.5 1.732 1.735 2.746 2.750 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.725 2.726 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.678 2.680 dbcsr_complete_redistribute 312 11.8 1.052 1.060 2.421 2.575 gev_build_subspace 22 11.5 0.012 0.012 2.511 2.511 dbcsr_mm_accdrv_process 9484 16.3 0.768 0.866 2.472 2.479 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.447 2.448 apply_single 119 13.8 0.001 0.001 2.447 2.448 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.316 2.321 2.322 2.327 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.277 2.281 calculate_dm_sparse 117 9.7 0.001 0.001 2.246 2.249 qs_init_subsys 1 2.0 0.001 0.001 2.241 2.241 qs_env_setup 1 3.0 0.000 0.000 2.233 2.234 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.232 2.233 pw_env_rebuild 1 5.0 0.000 0.000 2.232 2.233 pw_grid_setup 4 6.0 0.000 0.000 2.159 2.160 pw_zero 702 12.6 2.146 2.154 2.146 2.154 pw_grid_setup_internal 4 7.0 0.022 0.022 2.124 2.124 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.054 2.056 qs_create_task_list 11 7.9 0.000 0.000 1.977 1.994 generate_qs_task_list 11 8.9 1.015 1.022 1.977 1.994 qs_ot_get_p 119 10.6 0.001 0.001 1.886 1.886 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.812 1.835 multiply_cannon_sync_h2d 4200 15.6 1.739 1.776 1.739 1.776 pw_grid_sort 4 8.0 1.304 1.306 1.764 1.765 mp_sum_l 6329 13.5 0.981 1.620 0.981 1.620 dbcsr_special_finalize 6300 15.6 0.040 0.040 1.591 1.592 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.545 1.547 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.395 1.538 dbcsr_merge_single_wm 4200 16.6 0.140 0.141 1.467 1.469 integrate_v_core_rspace 11 7.9 0.161 0.163 1.443 1.447 cp_fm_cholesky_invert 13 10.8 1.396 1.396 1.396 1.396 multiply_cannon_metrocomm1 4200 15.6 0.013 0.014 1.315 1.372 dbcsr_dot 1134 12.2 1.240 1.240 1.317 1.322 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.294 1.308 calculate_first_density_matrix 1 7.0 0.000 0.000 1.284 1.284 jit_kernel_multiply 12 15.0 1.142 1.234 1.142 1.234 mp_sum_d 3885 11.5 1.085 1.202 1.085 1.202 pw_scale 585 11.9 1.096 1.106 1.096 1.106 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1104.23, 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=366.53499999999997, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=310.536, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=131.673, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=130.137, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.449, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.9, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 110.472 110.472 qs_energies 1 2.0 0.000 0.000 110.105 110.107 mp2_main 1 3.0 0.000 0.000 102.844 102.845 mp2_gpw_main 1 4.0 0.000 0.000 100.986 100.987 rpa_ri_compute_en 1 5.0 0.000 0.000 92.097 92.099 rpa_num_int 1 6.0 0.001 0.001 92.087 92.089 dbt_total 2336 9.6 0.022 0.022 73.466 73.466 compute_mat_P_omega 1 7.0 0.002 0.002 73.183 73.184 compute_mat_P_omega_contract 10 8.0 5.669 5.716 72.840 72.853 dbt_contract 787 11.0 0.050 0.050 48.281 48.283 dbt_tas_total 1149 12.2 0.146 0.146 37.431 37.432 dbt_tas_multiply 807 12.1 0.003 0.003 36.685 36.685 dbt_tas_dbm 807 14.1 0.006 0.007 28.716 28.716 dbm_multiply 807 16.1 27.209 27.329 27.209 27.329 dbt_copy 1107 10.7 0.069 0.070 25.642 25.687 compute_mat_P_omega_calc_M_occ 250 9.0 5.672 5.716 25.562 25.562 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.573 18.749 dbt_reshape 594 11.8 7.186 7.271 17.154 17.309 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 16.128 16.128 compute_QP_energies 1 7.0 0.000 0.000 12.780 12.780 compute_self_energy_cubic_gw 1 8.0 0.133 0.139 12.779 12.779 dbt_tas_reserve_blocks_index 3266 14.3 0.732 0.752 10.912 11.064 dbm_reserve_blocks 3634 15.3 10.480 10.613 10.480 10.613 dbt_crop 1042 12.0 7.099 7.200 9.462 9.624 dbt_reserve_blocks_index 2347 13.0 0.347 0.353 9.011 9.217 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.093 9.094 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.802 8.986 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 8.877 8.878 mp_waitall_2 2656 15.9 8.038 8.049 8.038 8.049 dbt_tas_mm_2 251 15.0 0.003 0.003 7.729 7.729 dbt_communicate_buffer 594 12.8 0.013 0.013 7.303 7.306 scf_env_do_scf 1 3.0 0.000 0.000 6.667 6.667 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.667 6.667 contract_cubic_gw 21 9.0 0.000 0.000 5.930 5.930 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.815 5.828 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.680 5.685 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.953 5.020 multiply_cannon 30 9.1 0.011 0.013 4.750 4.814 dbt_tas_copy 511 11.5 2.639 2.672 4.708 4.790 multiply_cannon_loop 30 10.1 0.005 0.005 4.691 4.755 get_2c_integrals 1 6.0 0.000 0.000 4.133 4.133 multiply_cannon_multrec 60 11.1 0.268 0.270 4.086 4.110 qs_scf_new_mos 17 5.0 0.000 0.001 3.494 3.545 dbcsr_mm_accdrv_process 328 12.3 0.467 0.912 3.521 3.534 jit_kernel_multiply 17 11.4 3.047 3.479 3.047 3.479 compute_2c_integrals 1 7.0 0.000 0.000 3.290 3.290 trace_sigma_gw 21 9.0 0.402 0.402 2.959 2.959 mp_sync 8688 11.6 2.641 2.864 2.641 2.864 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.658 2.675 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.635 2.638 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.240 0.240 2.451 2.612 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.604 2.607 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.570 2.574 fill_fm_L_from_L_loc_non_block 1 9.0 2.552 2.569 2.552 2.569 rebuild_ks_matrix 17 6.0 0.000 0.000 2.563 2.566 convert_to_new_pgrid 2421 14.1 0.038 0.038 2.461 2.485 dbm_copy 1614 15.1 2.423 2.447 2.423 2.447 build_3c_integrals 5 6.0 1.608 1.640 2.284 2.444 dbt_split_copyback 70 10.6 0.952 0.958 2.351 2.362 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=110.472, 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=50.459999999999994, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.209, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.48, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.038, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.186, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.099, 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 0.024 0.026 209.900 209.900 qs_forces 1 2.0 0.000 0.000 209.405 209.405 rebuild_ks_matrix 7 6.6 0.000 0.000 205.012 205.013 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 205.012 205.013 hfx_ks_matrix 7 8.6 0.000 0.000 200.829 200.830 dbt_total 849 11.0 0.010 0.010 147.815 147.816 hfx_ri_update_ks 7 9.6 0.000 0.000 114.177 114.177 hfx_ri_update_ks_Pmat 7 10.6 24.344 24.372 114.172 114.172 qs_energies 1 3.0 0.000 0.000 108.942 108.942 scf_env_do_scf 1 4.0 0.000 0.000 106.809 106.809 qs_ks_update_qs_env 8 6.0 0.000 0.000 104.605 104.606 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 100.414 100.415 hfx_ri_update_forces 1 7.0 1.193 1.225 86.650 86.650 dbt_contract 207 12.4 0.052 0.052 82.494 82.494 dbt_tas_total 369 13.4 0.082 0.083 67.692 67.692 dbt_tas_multiply 216 13.5 0.001 0.001 64.765 64.765 dbt_copy 423 11.8 0.047 0.048 59.890 60.613 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 57.172 57.172 dbt_tas_dbm 216 15.5 0.002 0.002 50.873 50.873 init_scf_loop 2 5.0 0.000 0.000 49.636 49.636 dbm_multiply 216 17.5 47.848 47.953 47.848 47.953 hfx_ri_forces_Pmat_3c 1 8.0 3.479 3.520 47.202 47.211 dbt_reshape 175 13.2 20.224 20.238 46.286 46.503 precalc_derivatives 1 8.0 2.159 2.177 33.026 33.026 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 31.596 31.596 mp_waitall_2 1022 16.5 23.891 23.951 23.891 23.951 dbt_tas_mm_2 91 16.5 0.001 0.001 21.462 21.462 dbt_communicate_buffer 175 14.2 0.005 0.005 19.922 19.958 dbt_tas_reserve_blocks_index 1323 15.4 1.916 1.923 18.615 19.019 build_3c_derivatives 3 9.0 2.686 2.756 18.210 18.215 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.140 18.140 dbm_reserve_blocks 1491 16.3 17.340 17.743 17.340 17.743 dbt_crop 372 13.7 13.604 13.648 17.468 17.485 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.172 16.349 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.895 15.895 dbt_reserve_blocks_index 889 14.5 0.677 0.679 15.404 15.502 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 15.095 15.185 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 15.040 15.040 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.885 10.975 dbt_tas_copy 248 12.5 4.301 4.466 7.946 8.410 mp_sync 2901 12.8 7.346 8.221 7.346 8.221 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 6.175 6.175 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 5.200 5.201 dbt_tas_replicate 168 15.1 2.277 2.294 5.083 5.100 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.867 1.868 4.844 4.846 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.209 4.244 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=209.9, 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=76.25300000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.848, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=24.344, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.891, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.224, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.34, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.014 110.189 110.189 qs_energies 1 2.0 0.000 0.000 109.979 109.979 mp2_main 1 3.0 0.000 0.000 102.213 102.213 mp2_gpw_main 1 4.0 0.001 0.001 101.752 101.753 mp2_ri_gpw_compute_in 1 5.0 0.617 0.621 54.862 54.898 mp2_ri_gpw_compute_en 1 5.0 0.106 0.106 46.823 46.859 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 45.974 46.006 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.329 13.365 43.931 43.932 dbcsr_multiply_generic 2666 8.0 0.181 0.183 24.857 24.901 ao_to_mo_and_store_B_mult_1 1328 7.0 0.017 0.017 23.833 23.878 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.825 0.836 17.443 17.458 local_gemm 1040 8.0 16.619 16.622 16.619 16.622 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.020 16.449 16.450 make_m2s 5332 9.0 0.064 0.064 13.966 13.988 make_images 5332 10.0 2.378 2.460 13.764 13.786 multiply_cannon 2666 9.0 0.443 0.445 10.149 10.169 hybrid_alltoall_any 6683 11.6 9.389 9.416 9.681 9.710 make_images_data 5332 11.0 0.075 0.077 9.594 9.621 multiply_cannon_loop 2666 10.0 0.213 0.214 8.776 8.826 get_2c_integrals 1 6.0 0.005 0.005 8.255 8.271 integrate_v_rspace 1338 8.0 1.093 1.095 8.017 8.017 fft_wrap_pw1pw2 26668 10.4 0.154 0.154 7.760 7.769 compute_2c_integrals 1 7.0 0.010 0.011 7.641 7.641 compute_2c_integrals_loop_lm 1 8.0 0.015 0.023 7.373 7.453 mp2_eri_2c_integrate_gpw 1 9.0 2.255 2.302 7.358 7.446 collocate_function 1328 8.0 5.498 5.502 7.339 7.343 scf_env_do_scf 1 3.0 0.000 0.000 6.834 6.836 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.834 6.836 mp2_ri_gpw_compute_en_comm 221 7.0 1.176 1.180 6.294 6.343 mp2_ri_gpw_compute_en_ener 1040 7.0 5.704 5.766 5.704 5.766 grid_integrate_task_list 1338 9.0 5.488 5.498 5.488 5.498 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.499 3.510 5.421 5.432 qs_scf_new_mos 10 5.0 0.000 0.000 5.113 5.115 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.391 4.422 multiply_cannon_multrec 2676 11.0 1.986 2.026 4.351 4.411 mp_sendrecv_dm3 442 8.0 4.019 4.084 4.019 4.084 pw_gpu_r3dc1d_3d 13282 12.2 3.680 3.693 3.680 3.693 eigensolver 11 5.8 0.002 0.002 3.682 3.685 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.917 2.918 cp_fm_diag_elpa_base 11 7.8 2.821 2.843 2.915 2.916 potential_pw2rs 2666 10.0 0.110 0.111 2.845 2.883 pw_gpu_c1dr3d_3d 13280 12.7 2.766 2.788 2.766 2.788 replicate_iaK_2intgroup 1 6.0 2.294 2.299 2.437 2.441 collocate_single_gaussian 1328 10.0 0.110 0.115 2.418 2.439 fft_wrap_pw1pw2_10 15957 11.5 0.023 0.023 2.369 2.391 copy_dbcsr_to_fm 1351 8.0 0.036 0.036 2.383 2.384 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.322 2.379 fill_local_i_aL 884 7.5 2.259 2.282 2.259 2.282 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=110.189, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=59.64999999999999, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.619, 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=13.329, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.389, 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=5.704, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="collocate_function", label="collocate_function", y=5.498, 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 0.085 0.086 218.239 218.239 qs_energies 1 2.0 0.000 0.000 217.014 217.014 scf_env_do_scf 1 3.0 0.000 0.000 202.570 202.570 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 202.570 202.570 qs_ks_update_qs_env 15 5.0 0.000 0.000 108.396 108.414 rebuild_ks_matrix 15 6.0 0.000 0.000 108.181 108.199 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 108.181 108.199 qs_vxc_create 15 8.0 0.053 0.106 64.599 64.623 qs_scf_new_mos 15 5.0 0.000 0.001 61.495 61.503 fft_wrap_pw1pw2 1086 10.0 0.030 0.030 56.987 57.058 calculate_dispersion_nonloc 15 9.0 11.539 11.597 55.639 55.669 eigensolver 15 6.0 0.002 0.002 50.729 50.808 sum_up_and_integrate 15 8.0 0.001 0.001 42.010 42.014 integrate_v_rspace 15 9.0 0.049 0.049 41.983 41.988 grid_integrate_task_list 15 10.0 34.001 34.020 34.001 34.020 cp_fm_diag_elpa 15 7.0 0.000 0.000 31.304 31.309 cp_fm_diag_elpa_base 15 8.0 29.323 29.941 31.297 31.298 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.960 29.960 calculate_rho_elec 16 6.0 0.199 0.199 29.960 29.960 pw_gpu_c1dr3d_3d_ps 585 12.1 5.913 5.930 29.764 29.850 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 29.381 29.499 pw_gpu_r3dc1d_3d_ps 501 11.9 5.334 5.618 27.187 27.344 cp_fm_cholesky_restore 45 7.0 17.367 18.136 17.367 18.136 grid_collocate_task_list 16 7.0 17.321 17.333 17.321 17.333 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 13.974 14.022 density_rs2pw 16 7.0 0.002 0.002 12.422 12.440 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.888 10.888 mp_alltoall_z22v 1086 14.0 10.334 10.555 10.334 10.555 vdW_energy 15 10.0 10.287 10.292 10.287 10.292 pw_gpu_ffc 585 13.1 9.784 9.797 9.784 9.797 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.495 9.513 pw_gpu_cff 501 12.9 9.083 9.115 9.083 9.115 xc_vxc_pw_create 15 9.0 0.195 0.195 8.907 8.908 potential_pw2rs 15 10.0 0.007 0.007 7.933 7.956 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.410 7.438 pw_gpu_sf 585 13.1 7.412 7.413 7.412 7.413 pw_gpu_fg 501 12.9 7.008 7.075 7.008 7.075 x_to_yz 585 13.1 1.112 1.115 6.620 6.675 dbcsr_complete_redistribute 46 8.3 1.813 1.818 6.163 6.274 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.190 6.190 yz_to_x 501 12.9 0.876 0.881 5.702 5.866 build_core_ppnl 1 5.0 5.331 5.340 5.331 5.340 cp_fm_uplo_to_full 30 8.0 4.031 5.334 4.031 5.334 xc_pw_derive 90 11.0 0.001 0.001 5.215 5.234 xc_rho_set_and_dset_create 15 10.0 0.136 0.138 5.195 5.199 gspace_mixing 14 5.0 0.139 0.140 4.368 4.368 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=218.239, 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=108.688, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=29.323, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.367, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.321, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.539, 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 2.202 2.301 173.603 173.603 qs_energies 1 2.0 0.000 0.000 171.210 171.210 ls_scf 1 3.0 0.000 0.000 163.465 163.465 ls_scf_main 1 4.0 0.001 0.001 151.250 151.252 density_matrix_trs4 5 5.0 0.004 0.004 120.365 120.375 dbcsr_multiply_generic 95 6.2 0.174 0.175 103.760 103.774 multiply_cannon 95 7.2 2.108 2.436 73.272 73.351 multiply_cannon_loop 95 8.2 0.180 0.181 61.148 61.212 multiply_cannon_multrec 190 9.2 46.609 46.627 52.287 52.297 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.835 28.839 make_m2s 190 7.2 0.016 0.016 25.980 26.002 make_images 190 8.2 5.776 5.898 25.378 25.401 matrix_ls_to_qs 5 6.0 0.000 0.000 19.049 19.122 dbcsr_complete_redistribute 11 7.5 11.687 11.688 16.314 16.322 matrix_decluster 5 7.0 0.000 0.000 14.846 14.846 arnoldi_extremal 6 6.2 0.000 0.000 12.663 12.666 arnoldi_normal_ev 6 7.2 0.006 0.006 12.663 12.666 build_subspace 12 8.2 0.034 0.034 12.400 12.400 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.823 11.888 rebuild_ks_matrix 6 7.2 0.000 0.000 11.401 11.409 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.401 11.408 dbcsr_matrix_vector_mult 310 9.0 0.082 0.083 11.134 11.380 build_dftb_coulomb 6 9.2 0.907 0.916 11.070 11.077 dbcsr_matrix_vector_mult_local 310 10.0 10.575 10.823 10.579 10.828 make_images_data 190 9.2 0.007 0.007 10.743 10.825 hybrid_alltoall_any 201 10.0 7.047 7.099 10.312 10.387 ls_scf_init_scf 1 4.0 0.000 0.000 10.369 10.372 tb_ewald_overlap 6 10.2 9.779 9.884 9.779 9.884 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.289 8.295 calculate_norms 380 9.2 8.234 8.262 8.234 8.262 dbcsr_finalize 277 7.6 0.093 0.096 8.029 8.240 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.679 7.679 dbcsr_merge_all 247 8.6 1.575 1.778 7.373 7.578 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.001 7.529 7.529 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.030 7.057 build_neighbor_lists_sab_tbe 1 5.0 6.822 6.850 6.822 6.850 setup_rec_index_2d 190 8.2 5.519 5.535 5.519 5.535 dbcsr_copy 443 8.0 1.003 1.012 5.218 5.282 dbcsr_special_finalize 285 9.2 0.005 0.005 5.102 5.110 dbcsr_sort_indices 643 10.1 4.905 4.914 4.905 4.914 dbcsr_data_new 3509 9.3 4.526 4.881 4.526 4.881 dbcsr_add_d 130 6.0 0.001 0.001 4.620 4.827 dbcsr_add_anytype 130 7.0 1.965 1.966 4.620 4.826 dbcsr_mm_accdrv_process 8119 10.0 0.531 0.539 4.524 4.555 dbcsr_dot 66 6.3 4.142 4.147 4.494 4.542 dbcsr_copy_into_existing 5 8.0 4.202 4.275 4.202 4.275 dbcsr_mm_accdrv_process_sort 8119 11.0 3.993 4.016 3.993 4.016 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.560 3.878 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.560 3.877 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.529 3.846 dbcsr_mm_accdrv_init 95 11.2 0.308 0.346 3.529 3.846 tree_to_linear_d 11 10.5 3.742 3.761 3.742 3.761 mp_waitall_1 2666 10.6 3.670 3.722 3.670 3.722 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=173.603, 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=86.71900000000001, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=46.609, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.687, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.575, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.779, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.234, 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 0.006 0.006 53.374 53.374 lib_test 1 2.0 0.000 0.001 53.355 53.366 dbcsr_run_tests 3 3.0 0.000 0.001 53.354 53.365 test_multiplies_multiproc 3 4.0 0.001 0.001 41.048 41.218 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.543 31.544 multiply_cannon 9 6.0 0.203 0.205 20.843 21.342 multiply_cannon_loop 9 7.0 0.003 0.003 19.312 19.681 multiply_cannon_multrec 18 8.0 10.262 10.610 17.992 18.326 dbcsr_make_random_matrix 9 4.0 8.460 8.486 12.143 12.313 dbcsr_finalize 27 5.7 0.001 0.001 8.143 8.373 dbcsr_merge_all 18 6.5 3.961 3.991 8.023 8.251 dbcsr_mm_accdrv_process 8199 9.0 1.284 1.521 7.505 7.516 dbcsr_redistribute 9 5.0 3.954 4.005 6.608 6.635 make_m2s 18 6.0 0.001 0.001 5.475 5.491 make_images 18 7.0 0.375 0.383 5.437 5.455 dbcsr_mm_accdrv_process_sort 8199 10.0 5.078 5.092 5.078 5.092 make_images_data 18 8.0 0.001 0.001 3.250 3.271 hybrid_alltoall_any 18 9.0 2.672 2.697 3.203 3.224 mp_alltoall_d11v 27 6.0 2.329 2.349 2.329 2.349 dbcsr_data_copy_aa2 18 7.5 1.916 2.098 1.916 2.098 tree_to_linear_d 9 7.0 1.998 2.012 1.998 2.012 dbcsr_data_release 507 7.7 1.571 1.586 1.571 1.586 jit_kernel_multiply 6 10.0 1.143 1.384 1.143 1.384 dbcsr_data_new 354 7.4 1.060 1.180 1.060 1.180 dbcsr_checksum 6 5.0 1.093 1.102 1.110 1.110 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.374, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.659, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.262, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.46, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.078, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.961, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.954, 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 0.050 221.050 221.050 qs_mol_dyn_low 1 2.0 0.004 0.004 219.285 219.323 qs_forces 6 3.8 0.001 0.001 135.188 135.188 qs_energies 6 4.8 0.001 0.001 127.474 127.474 scf_env_do_scf 6 5.8 0.000 0.000 119.848 119.848 scf_env_do_scf_inner_loop 113 6.2 0.006 0.008 112.251 112.251 velocity_verlet 5 3.0 0.003 0.003 106.755 106.809 rebuild_ks_matrix 119 8.1 0.001 0.001 92.561 92.563 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 92.560 92.563 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.383 87.386 fft_wrap_pw1pw2 2059 12.4 0.046 0.047 72.982 72.994 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 69.890 69.930 qs_vxc_create 119 10.1 0.002 0.002 58.635 58.635 xc_vxc_pw_create 119 11.1 1.655 1.662 58.633 58.633 qmmm_el_coupling 6 3.8 0.000 0.000 44.112 44.113 qmmm_elec_with_gaussian 6 4.8 0.040 0.040 44.106 44.107 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.159 42.506 xc_pw_derive 714 13.1 0.011 0.011 40.731 40.732 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.788 10.924 39.010 39.011 qmmm_elec_gaussian_low_G 6 6.8 36.936 37.272 36.936 37.272 qmmm_forces 6 3.8 0.001 0.001 36.804 36.804 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 36.193 36.355 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.638 34.800 pw_gpu_r3dc1d_3d_ps 964 14.0 9.868 9.989 33.913 33.926 xc_rho_set_and_dset_create 119 12.1 2.624 2.630 29.292 29.303 qmmm_forces_gaussian_low_G 6 6.8 29.124 29.257 29.124 29.257 xc_pw_divergence 119 12.1 0.006 0.006 27.280 27.281 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.483 24.741 calculate_rho_elec 119 8.3 1.212 1.214 24.482 24.740 mp_alltoall_z22v 2059 16.4 18.896 19.325 18.896 19.325 density_rs2pw 119 9.3 0.009 0.009 18.063 18.327 sum_up_and_integrate 119 10.1 0.005 0.005 16.828 16.843 integrate_v_rspace 119 11.1 0.022 0.022 16.627 16.642 x_to_yz 1095 15.8 2.354 2.373 12.614 12.818 dbcsr_multiply_generic 2598 12.3 0.113 0.113 12.033 12.232 potential_pw2rs 119 12.1 0.035 0.036 10.868 10.870 yz_to_x 964 15.0 1.791 1.815 10.427 10.610 multiply_cannon 2598 13.3 0.251 0.252 10.228 10.536 multiply_cannon_loop 2598 14.3 0.279 0.283 9.680 9.982 qs_ks_ddapc 119 10.1 0.003 0.003 9.703 9.724 pw_gpu_sf 1095 15.8 8.829 8.842 8.829 8.842 pw_gpu_fg 964 15.0 8.391 8.468 8.391 8.468 init_scf_loop 6 6.8 0.000 0.000 7.593 7.593 qs_scf_new_mos 113 7.2 0.001 0.001 7.456 7.458 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.455 7.457 multiply_cannon_multrec 5196 15.3 3.271 3.322 7.152 7.240 ot_scf_mini 113 9.2 0.002 0.002 7.152 7.154 pw_gpu_ffc 1095 15.8 6.762 6.815 6.762 6.815 grid_integrate_task_list 119 12.1 5.737 5.754 5.737 5.754 xc_functional_eval 238 13.1 0.003 0.003 5.712 5.728 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.514 5.543 qmmm_forces_with_gaussian_LG 6 7.8 5.514 5.543 5.514 5.543 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.223 5.234 qmmm_elec_with_gaussian_LG 6 7.8 5.223 5.234 5.223 5.234 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.212 5.212 grid_collocate_task_list 119 9.3 5.167 5.184 5.167 5.184 pw_gpu_cff 964 15.0 5.154 5.156 5.154 5.156 init_scf_run 6 5.8 0.000 0.000 5.090 5.090 scf_env_initial_rho_setup 6 6.8 0.000 0.000 5.090 5.090 ot_mini 113 10.2 0.001 0.001 4.920 4.922 pw_poisson_solve 125 9.9 0.004 0.004 4.880 4.890 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=221.05, 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=115.43800000000002, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.936, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=29.124, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.896, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.788, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.868, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container c7f01c947dc8 ---> 0a0f519a5949 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1509fc8e5044 ---> Removed intermediate container 1509fc8e5044 ---> a977f9035f69 Step 47/47 : ENTRYPOINT [] ---> Running in 9d329706341d ---> Removed intermediate container 9d329706341d ---> 514befe942fd [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 514befe942fd 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: 2026-08-24 08:22:02+00:00