StartDate: 2026-07-14 12:26:50+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: c92cc08b45378b85150447011b5a4bb552f5b797 CommitTime: 2026-07-14 13:37:50 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Fix TBLITE forces and stress for periodic k-point calculations (#5582) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=c92cc08b45378b85150447011b5a4bb552f5b797 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 423.1MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 6cb9b761b877: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6e8af4fd0a07: Waiting 2cd52cbb1ebe: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 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/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9af7ee0091f7 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9f81cd9ff682 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 50d2d0f800de Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 1c379957b923 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 0e847d68e766 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> f67f528b2829 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 0c46e00e303c Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 0c4be4d22e54 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 3524a54c9553 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 3b8dd5f45ab6 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> b5edd4a373de Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> f60b8146a25b Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 01a8b66729ae Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> f1f19af2be20 Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 41d67a55330f Step 34/46 : COPY ./src ./src ---> 159bc83e3dd6 Step 35/46 : COPY ./data ./data ---> e99bc6222465 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 313928c5a9f8 Step 37/46 : COPY ./cmake ./cmake ---> 605be637b3ff Step 38/46 : COPY ./CMakeLists.txt . ---> 77795d4af66e Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> c860de68ef02 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in deb378062928 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.0s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container deb378062928 ---> 8ed6af6ba5fa Step 41/46 : COPY ./benchmarks ./benchmarks ---> 8e1b6d566a69 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> aba74101a5d4 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> b6c7c76012a8 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in cdcc81e41392 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.032 109.426 109.426 qs_mol_dyn_low 1 2.0 0.005 0.005 108.972 108.975 qs_forces 11 3.9 0.002 0.002 108.918 108.918 qs_energies 11 4.9 0.002 0.002 97.118 97.118 scf_env_do_scf 11 5.9 0.001 0.001 80.510 80.511 scf_env_do_scf_inner_loop 108 6.5 0.007 0.009 68.432 68.432 velocity_verlet 10 3.0 0.002 0.002 67.509 67.529 rebuild_ks_matrix 119 8.3 0.001 0.001 29.429 29.436 qs_ks_build_kohn_sham_matrix 119 9.3 0.023 0.023 29.428 29.435 dbcsr_multiply_generic 2286 12.5 0.171 0.171 28.967 29.004 qs_ks_update_qs_env 119 7.6 0.002 0.002 27.348 27.354 qs_scf_new_mos 108 7.5 0.001 0.001 23.354 23.358 qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.353 23.357 qs_rho_update_rho_low 119 7.7 0.001 0.001 23.069 23.074 calculate_rho_elec 119 8.7 0.930 0.936 23.068 23.073 ot_scf_mini 108 9.5 0.003 0.003 21.093 21.096 fft_wrap_pw1pw2 1201 11.6 0.026 0.026 17.979 17.985 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 15.372 15.378 sum_up_and_integrate 119 10.3 0.003 0.003 15.012 15.033 integrate_v_rspace 119 11.3 0.378 0.380 14.894 14.915 multiply_cannon 2286 13.5 0.407 0.409 14.107 14.146 make_m2s 4572 13.5 0.053 0.053 12.927 12.935 multiply_cannon_loop 2286 14.5 0.290 0.291 12.782 12.813 make_images 4572 14.5 1.320 1.327 12.729 12.736 ot_mini 108 10.5 0.001 0.001 12.019 12.025 init_scf_loop 11 6.9 0.001 0.001 11.981 11.981 density_rs2pw 119 9.7 0.009 0.009 11.886 11.971 grid_collocate_task_list 119 9.7 10.224 10.297 10.224 10.297 pw_gpu_r3dc1d_3d_ps 606 13.1 2.660 2.671 9.181 9.184 pw_gpu_c1dr3d_3d_ps 595 14.2 2.516 2.525 8.764 8.766 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.352 8.478 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.334 8.334 prepare_preconditioner 11 7.9 0.000 0.000 8.309 8.311 make_preconditioner 11 8.9 0.000 0.000 8.309 8.311 hybrid_alltoall_any 4725 16.4 5.807 5.817 7.860 7.871 make_images_data 4572 15.5 0.064 0.064 7.726 7.729 init_scf_run 11 5.9 0.000 0.000 7.510 7.510 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.509 7.509 grid_integrate_task_list 119 12.3 7.458 7.480 7.458 7.480 qs_ot_get_derivative 108 11.5 0.002 0.002 7.392 7.396 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.018 7.316 potential_pw2rs 119 12.3 0.042 0.042 7.058 7.058 multiply_cannon_multrec 4572 15.5 2.244 2.261 6.768 6.809 mp_alltoall_z22v 1201 15.6 4.862 4.910 4.862 4.910 ot_diis_step 108 11.5 0.007 0.007 4.598 4.598 wfi_extrapolate 11 7.9 0.002 0.002 4.498 4.498 build_core_ppl_forces 11 5.9 4.247 4.353 4.247 4.353 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.197 4.252 mp_waitall_1 64495 16.9 4.107 4.156 4.107 4.156 dbcsr_complete_redistribute 329 12.2 1.398 1.435 3.816 4.118 dbcsr_mm_accdrv_process 9594 16.2 0.944 1.243 4.050 4.050 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.953 3.958 apply_single 119 13.6 0.001 0.001 3.953 3.958 calculate_dm_sparse 119 9.5 0.001 0.001 3.770 3.777 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.674 3.718 qs_ot_get_p 119 10.4 0.002 0.002 3.609 3.612 multiply_cannon_sync_h2d 4572 15.5 3.436 3.468 3.436 3.468 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.314 3.315 transfer_rs2pw 487 10.6 0.010 0.010 3.012 3.147 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.132 3.132 yz_to_x 606 14.1 0.543 0.557 3.000 3.025 copy_dbcsr_to_fm 153 11.3 0.005 0.005 3.009 3.021 pw_poisson_solve 119 10.3 0.004 0.004 2.931 2.937 x_to_yz 595 15.2 0.512 0.516 2.916 2.922 jit_kernel_multiply 12 15.6 2.455 2.750 2.455 2.750 qs_create_task_list 11 7.9 0.000 0.000 2.736 2.745 generate_qs_task_list 11 8.9 1.256 1.271 2.736 2.745 transfer_rs2pw_140 130 11.5 1.828 1.870 2.509 2.676 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.550 2.553 cp_fm_cholesky_invert 11 10.9 2.541 2.541 2.541 2.541 calculate_first_density_matrix 1 7.0 0.000 0.000 2.531 2.531 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.524 2.526 transfer_dbcsr_to_fm 11 10.9 0.001 0.002 2.329 2.338 qs_ot_p2m_diag 50 11.0 0.090 0.092 2.309 2.312 dbcsr_special_finalize 6858 15.5 0.047 0.048 2.302 2.305 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.939 2.237 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=109.426, 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=76.828, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.224, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.458, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.807, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.862, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.247, 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 0.031 0.031 99.991 99.992 qs_mol_dyn_low 1 2.0 0.005 0.005 99.523 99.526 qs_forces 11 3.9 0.002 0.002 99.468 99.468 qs_energies 11 4.9 0.002 0.002 87.561 87.562 scf_env_do_scf 11 5.9 0.001 0.001 70.347 70.347 velocity_verlet 10 3.0 0.002 0.002 63.482 63.502 scf_env_do_scf_inner_loop 96 6.5 0.007 0.010 58.125 58.125 rebuild_ks_matrix 107 8.3 0.001 0.001 26.664 26.675 qs_ks_build_kohn_sham_matrix 107 9.3 0.021 0.021 26.663 26.674 dbcsr_multiply_generic 1966 12.4 0.149 0.151 25.663 25.680 qs_ks_update_qs_env 107 7.6 0.001 0.002 24.437 24.448 qs_scf_new_mos 96 7.5 0.001 0.001 20.352 20.354 qs_scf_loop_do_ot 96 8.5 0.001 0.001 20.351 20.353 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.422 18.429 calculate_rho_elec 107 8.7 0.838 0.841 18.421 18.429 ot_scf_mini 96 9.5 0.003 0.003 18.379 18.390 fft_wrap_pw1pw2 1081 11.6 0.023 0.024 16.001 16.050 sum_up_and_integrate 107 10.3 0.003 0.003 13.950 13.981 integrate_v_rspace 107 11.3 0.346 0.348 13.849 13.880 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.732 13.783 multiply_cannon 1966 13.4 0.356 0.363 12.671 12.709 init_scf_loop 11 6.9 0.000 0.000 12.124 12.124 multiply_cannon_loop 1966 14.4 0.251 0.252 11.624 11.677 make_m2s 3932 13.4 0.046 0.047 11.291 11.298 make_images 3932 14.4 1.166 1.184 11.115 11.121 density_rs2pw 107 9.7 0.008 0.008 10.535 10.640 ot_mini 96 10.5 0.001 0.001 10.575 10.585 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.335 9.335 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.424 8.538 prepare_preconditioner 11 7.9 0.000 0.000 8.514 8.518 make_preconditioner 11 8.9 0.000 0.000 8.514 8.517 pw_gpu_r3dc1d_3d_ps 546 13.1 2.347 2.361 8.199 8.200 pw_gpu_c1dr3d_3d_ps 535 14.2 2.211 2.240 7.772 7.819 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.142 7.428 grid_integrate_task_list 107 12.3 7.248 7.279 7.248 7.279 init_scf_run 11 5.9 0.000 0.000 7.115 7.115 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.114 7.114 grid_collocate_task_list 107 9.7 7.020 7.101 7.020 7.101 hybrid_alltoall_any 4079 16.3 5.026 5.078 6.837 6.861 make_images_data 3932 15.4 0.056 0.056 6.683 6.695 qs_ot_get_derivative 96 11.5 0.002 0.002 6.518 6.531 potential_pw2rs 107 12.3 0.039 0.039 6.254 6.256 multiply_cannon_multrec 3932 15.4 1.876 1.886 6.122 6.147 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.676 4.873 dbcsr_complete_redistribute 317 12.2 1.452 1.458 4.092 4.388 build_core_ppl_forces 11 5.9 4.270 4.359 4.270 4.359 mp_alltoall_z22v 1081 15.6 4.232 4.276 4.232 4.276 wfi_extrapolate 11 7.9 0.002 0.002 4.214 4.214 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.159 4.205 ot_diis_step 96 11.5 0.006 0.006 4.035 4.035 qs_create_task_list 11 7.9 0.000 0.000 3.754 3.905 generate_qs_task_list 11 8.9 1.545 1.563 3.754 3.905 dbcsr_mm_accdrv_process 8450 16.1 0.762 1.221 3.877 3.881 mp_waitall_1 55487 16.8 3.545 3.691 3.545 3.691 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.548 3.552 apply_single 107 13.6 0.001 0.001 3.548 3.551 calculate_dm_sparse 107 9.5 0.001 0.001 3.416 3.425 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.326 3.326 multiply_cannon_sync_h2d 3932 15.4 3.261 3.320 3.261 3.320 copy_dbcsr_to_fm 147 11.2 0.005 0.005 3.208 3.237 qs_ot_get_p 107 10.4 0.002 0.002 3.121 3.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.049 3.049 jit_kernel_multiply 13 15.6 2.532 2.999 2.532 2.999 transfer_rs2pw 439 10.6 0.008 0.008 2.673 2.811 yz_to_x 546 14.1 0.468 0.477 2.623 2.636 pw_poisson_solve 107 10.3 0.003 0.003 2.615 2.616 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.543 2.565 x_to_yz 535 15.2 0.446 0.451 2.524 2.541 cp_fm_cholesky_invert 11 10.9 2.503 2.504 2.503 2.504 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.451 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.454 2.454 transfer_rs2pw_140 118 11.5 1.613 1.645 2.229 2.389 copy_fm_to_dbcsr 170 11.1 0.002 0.002 2.002 2.290 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.184 2.192 build_core_ppl 11 7.9 2.142 2.177 2.142 2.177 dbcsr_special_finalize 5898 15.4 0.040 0.040 2.073 2.078 build_kinetic_matrix_low 22 6.9 1.924 1.930 2.044 2.051 qs_ot_p2m_diag 44 11.0 0.080 0.081 2.007 2.008 build_overlap_matrix_low 22 6.9 1.887 1.894 2.000 2.006 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=99.991, 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=72.195, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.248, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=7.02, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.026, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.27, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.232, 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 0.051 0.052 255.781 255.781 qs_mol_dyn_low 1 2.0 0.005 0.005 255.006 255.010 qs_forces 11 3.9 0.002 0.002 254.953 254.953 qs_energies 11 4.9 0.001 0.002 221.644 221.644 velocity_verlet 10 3.0 0.002 0.002 201.296 201.315 scf_env_do_scf 11 5.9 0.001 0.002 199.305 199.306 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 173.497 173.497 rebuild_ks_matrix 117 8.5 0.001 0.001 131.589 131.594 qs_ks_build_kohn_sham_matrix 117 9.5 0.023 0.023 131.588 131.593 qs_ks_update_qs_env 120 7.8 0.002 0.002 117.197 117.202 fft_wrap_pw1pw2 2000 12.9 0.054 0.054 74.082 74.102 qs_vxc_create 117 10.5 0.005 0.005 70.443 70.470 xc_vxc_pw_create 117 11.5 1.574 1.587 70.438 70.465 fft_wrap_pw1pw2_200 1298 14.3 0.011 0.011 70.174 70.176 qs_rho_update_rho_low 117 7.9 0.001 0.001 63.192 63.199 calculate_rho_elec 117 8.9 1.303 1.304 63.191 63.199 sum_up_and_integrate 117 10.5 0.003 0.004 45.564 45.598 integrate_v_rspace 117 11.5 0.232 0.234 45.356 45.392 grid_collocate_task_list 117 9.9 41.923 42.098 41.923 42.098 xc_pw_derive 702 13.5 0.011 0.012 41.283 41.296 xc_rho_set_and_dset_create 117 12.5 1.104 1.105 40.981 41.004 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.770 11.872 39.727 39.740 pw_gpu_r3dc1d_3d_ps 947 14.5 10.624 10.649 34.286 34.294 grid_integrate_task_list 117 12.5 33.325 33.352 33.325 33.352 xc_pw_divergence 117 12.5 0.006 0.006 27.434 27.459 init_scf_loop 14 6.8 0.001 0.001 25.732 25.732 mp_alltoall_z22v 2000 16.9 20.977 21.008 20.977 21.008 dbcsr_multiply_generic 2035 12.5 0.160 0.160 20.419 20.451 density_rs2pw 117 9.9 0.010 0.011 19.937 20.121 xc_functional_eval 117 13.5 0.002 0.002 18.392 18.406 pbe_lda_eval 117 14.5 18.390 18.404 18.390 18.404 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 17.741 18.044 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.257 15.258 qs_scf_new_mos 106 7.8 0.001 0.001 14.973 14.974 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.972 14.973 x_to_yz 1053 16.2 2.656 2.657 13.728 13.818 ot_scf_mini 106 9.8 0.004 0.004 13.433 13.437 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.294 12.294 yz_to_x 947 15.5 2.122 2.123 12.027 12.083 potential_pw2rs 117 12.5 0.067 0.068 11.798 11.809 multiply_cannon 2035 13.5 0.356 0.361 9.984 10.016 init_scf_run 11 5.9 0.000 0.000 9.485 9.485 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.484 9.485 prepare_preconditioner 14 7.8 0.000 0.000 9.305 9.310 make_preconditioner 14 8.8 0.000 0.000 9.305 9.310 build_core_ppl_forces 11 5.9 9.020 9.261 9.020 9.261 multiply_cannon_loop 2035 14.5 0.260 0.260 8.840 8.861 make_m2s 4070 13.5 0.050 0.050 8.793 8.804 pw_gpu_sf 1053 16.2 8.682 8.683 8.682 8.683 make_images 4070 14.5 1.098 1.104 8.596 8.607 ot_mini 106 10.8 0.001 0.001 8.177 8.181 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 7.758 7.856 wfi_extrapolate 11 7.9 0.002 0.002 7.391 7.391 pw_gpu_fg 947 15.5 6.775 6.802 6.775 6.802 build_kinetic_matrix_low 22 6.9 5.503 5.543 5.614 5.654 build_overlap_matrix_low 22 6.9 5.479 5.516 5.578 5.615 pw_gpu_ffc 1053 16.2 5.525 5.527 5.525 5.527 transfer_rs2pw 479 10.8 0.011 0.011 5.008 5.293 pw_poisson_solve 117 10.5 0.004 0.004 5.091 5.095 qs_ot_get_derivative 106 11.8 0.002 0.002 4.894 4.899 make_images_data 4070 15.5 0.057 0.058 4.853 4.869 hybrid_alltoall_any 4213 16.4 3.491 3.503 4.854 4.867 pw_gpu_cff 947 15.5 4.792 4.798 4.792 4.798 make_full_single_inverse 14 9.8 0.002 0.002 4.541 4.542 transfer_rs2pw_200 128 11.7 3.032 3.082 4.201 4.490 multiply_cannon_multrec 4070 15.5 1.838 1.859 4.458 4.480 pw_derive 1053 13.8 4.385 4.387 4.385 4.387 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.128 4.187 make_full_inverse_cholesky 14 9.8 0.000 0.001 3.886 4.059 mp_waitall_1 57459 16.9 3.725 3.749 3.725 3.749 build_core_ppl 11 7.9 3.536 3.600 3.536 3.600 transfer_pw2rs 479 13.4 0.007 0.007 3.445 3.451 ot_diis_step 106 11.8 0.006 0.006 3.260 3.260 pw_copy 1755 13.0 2.881 2.895 2.881 2.895 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.862 2.863 apply_single 120 13.8 0.001 0.001 2.861 2.863 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.838 2.848 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.813 2.813 transfer_pw2rs_200 128 14.1 1.789 1.803 2.768 2.772 dbcsr_sym_matrix_vector_mult 1269 12.5 0.039 0.039 2.768 2.768 dbcsr_complete_redistribute 323 11.8 1.033 1.073 2.535 2.759 qs_create_task_list 11 7.9 0.000 0.000 2.648 2.692 generate_qs_task_list 11 8.9 1.442 1.464 2.648 2.692 gev_build_subspace 23 11.5 0.012 0.012 2.595 2.595 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.394 2.397 2.401 2.404 dbcsr_mm_accdrv_process 9388 16.2 0.711 0.790 2.323 2.323 calculate_dm_sparse 117 9.7 0.001 0.001 2.279 2.282 pw_poisson_set 118 11.5 0.005 0.006 2.274 2.278 multiply_cannon_sync_h2d 4070 15.5 2.210 2.225 2.210 2.225 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.203 2.206 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.175 2.178 pw_integral_ab_c1d_c1d_gs 117 11.5 1.987 1.988 2.013 2.019 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.716 1.776 qs_ot_get_p 120 10.5 0.002 0.002 1.754 1.755 pw_axpy 1170 12.0 1.720 1.721 1.720 1.721 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.519 1.693 mp_sendrecv_dv 479 12.8 1.416 1.654 1.416 1.654 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.641 1.642 dbcsr_special_finalize 6105 15.5 0.037 0.038 1.634 1.638 calculate_rho_core 11 7.9 0.169 0.170 1.418 1.521 dbcsr_merge_single_wm 4070 16.5 0.146 0.150 1.512 1.517 cp_fm_cholesky_invert 14 10.8 1.458 1.458 1.458 1.458 dbcsr_dot 1125 12.2 1.280 1.281 1.366 1.370 multiply_cannon_metrocomm1 4070 15.5 0.013 0.013 1.308 1.323 calculate_first_density_matrix 1 7.0 0.000 0.000 1.233 1.233 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.146 1.200 jit_kernel_multiply 12 15.0 1.069 1.143 1.069 1.143 dbcsr_finalize 4628 13.9 0.063 0.064 1.070 1.124 dbcsr_sort_data 4070 17.5 1.077 1.078 1.077 1.078 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.878 1.046 dbcsr_merge_all 4098 15.1 0.210 0.213 0.955 1.008 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.008 1.008 mp_sum_d 3821 11.6 0.593 0.953 0.593 0.953 mp_alltoall_d11v 1899 13.8 0.897 0.915 0.897 0.915 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.899 0.899 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.863 0.864 calculate_ptrace_kp 234 9.5 0.001 0.001 0.862 0.863 grid_create_task_list 11 9.9 0.852 0.862 0.852 0.862 dbcsr_copy 7812 13.3 0.221 0.222 0.842 0.845 build_core_ppnl_forces 11 5.9 0.812 0.823 0.812 0.823 cp_fm_cholesky_decompose 28 10.5 0.747 0.801 0.747 0.801 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.795 0.796 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.742 0.760 cp_fm_uplo_to_full 47 13.4 0.568 0.746 0.568 0.746 make_images_pack 4070 15.5 0.716 0.726 0.730 0.741 calculate_ecore_overlap 22 5.9 0.002 0.002 0.356 0.701 qs_init_subsys 1 2.0 0.001 0.001 0.683 0.683 qs_env_setup 1 3.0 0.000 0.000 0.675 0.676 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.674 0.675 pw_env_rebuild 1 5.0 0.000 0.000 0.674 0.675 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.669 0.669 pw_grid_setup 4 6.0 0.000 0.000 0.647 0.648 make_basis_sm 14 9.3 0.001 0.001 0.641 0.642 pw_grid_setup_internal 4 7.0 0.007 0.007 0.636 0.637 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.632 0.632 transfer_rs2pw_70 117 11.9 0.434 0.437 0.627 0.631 cp_fm_diag_elpa_base 19 14.0 0.621 0.623 0.631 0.631 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.571 0.572 pw_zero 585 13.0 0.566 0.568 0.566 0.568 dbcsr_copy_into_existing 22 7.9 0.559 0.563 0.559 0.564 acc_transpose_blocks 4070 15.5 0.025 0.025 0.548 0.550 dbcsr_mm_accdrv_process_sort 9388 17.2 0.544 0.548 0.544 0.548 transfer_pw2rs_70 117 14.5 0.345 0.347 0.526 0.527 pw_grid_sort 4 8.0 0.380 0.382 0.508 0.510 ot_scf_init 14 7.8 0.002 0.002 0.483 0.487 dbcsr_data_copy_aa2 2343 15.5 0.467 0.485 0.467 0.485 compute_matrix_w 11 5.9 0.000 0.000 0.457 0.459 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.457 0.459 reorthogonalize_vectors 10 9.0 0.000 0.000 0.456 0.457 dbcsr_sort_indices 10929 16.5 0.456 0.456 0.456 0.456 parallel_gemm_fm_cosma 96 8.9 0.449 0.452 0.449 0.452 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.285 0.289 0.423 0.428 mp_alltoall_i22 633 13.6 0.230 0.403 0.230 0.403 dbcsr_desymmetrize_deep 143 11.8 0.101 0.101 0.384 0.386 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.358 0.360 dbcsr_add_d 1795 13.1 0.003 0.003 0.347 0.348 dbcsr_add_anytype 1795 14.1 0.189 0.191 0.344 0.345 distribute_tasks 11 9.9 0.339 0.343 0.339 0.343 mp_sum_l 6134 13.5 0.333 0.339 0.333 0.339 integrate_v_core_rspace 11 7.9 0.070 0.071 0.323 0.327 pw_scale 468 12.0 0.320 0.321 0.320 0.321 setup_rec_index_2d 4070 14.5 0.313 0.317 0.313 0.317 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.297 0.298 dbcsr_mm_multrec_finalize 2035 17.5 0.025 0.026 0.291 0.292 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.274 0.284 pw_multiply_with 117 11.5 0.271 0.273 0.271 0.273 dbcsr_mm_sched_finalize 2035 18.5 0.261 0.261 0.266 0.266 dbcsr_make_untransposed_blocks 2481 13.4 0.252 0.253 0.265 0.265 tree_to_linear_d 323 14.8 0.228 0.260 0.228 0.260 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=255.781, 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=129.39600000000002, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.923, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.325, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.977, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=18.39, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.77, 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 0.240 0.242 1008.099 1008.099 qs_mol_dyn_low 1 2.0 0.004 0.005 1005.560 1005.564 qs_forces 11 3.9 0.002 0.002 1005.506 1005.506 qs_energies 11 4.9 0.002 0.002 906.364 906.365 scf_env_do_scf 11 5.9 0.001 0.002 863.644 863.646 velocity_verlet 10 3.0 0.002 0.002 801.728 801.747 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 777.503 777.503 rebuild_ks_matrix 117 8.5 0.001 0.001 693.643 693.643 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.025 693.642 693.642 qs_ks_update_qs_env 119 7.8 0.002 0.002 609.601 609.603 fft_wrap_pw1pw2 3053 12.6 0.082 0.083 491.440 491.753 fft_wrap_pw1pw2_400 1649 13.9 0.013 0.014 470.940 471.590 qs_vxc_create 117 10.5 0.005 0.005 430.802 430.905 xc_vxc_pw_create 117 11.5 5.178 5.189 430.797 430.900 xc_rho_set_and_dset_create 117 12.5 7.283 7.294 285.345 285.461 qs_rho_update_rho_low 117 7.9 0.002 0.002 251.394 251.406 calculate_rho_elec 234 8.9 7.193 7.201 251.392 251.405 pw_gpu_c1dr3d_3d_ps 1521 15.1 140.195 140.547 246.683 246.706 pw_gpu_r3dc1d_3d_ps 1532 14.1 140.854 141.023 244.651 244.988 xc_pw_derive 702 13.5 0.014 0.014 210.327 210.387 sum_up_and_integrate 117 10.5 0.006 0.006 201.694 201.822 integrate_v_rspace 234 11.5 0.498 0.503 200.665 200.803 density_rs2pw 234 9.9 0.024 0.025 189.600 189.850 xc_functional_eval 234 13.5 0.004 0.004 168.583 168.639 libxc_lda_eval 234 14.5 168.572 168.628 168.579 168.634 xc_pw_divergence 117 12.5 0.008 0.009 138.774 138.890 potential_pw2rs 234 12.5 0.335 0.337 111.322 111.339 grid_integrate_task_list 234 12.5 88.845 88.960 88.845 88.960 init_scf_loop 13 6.8 0.001 0.001 86.064 86.065 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 84.912 84.912 mp_alltoall_z22v 3053 16.6 82.927 83.996 82.927 83.996 grid_collocate_task_list 234 9.9 54.415 54.729 54.415 54.729 yz_to_x 1532 15.1 9.363 9.405 51.725 52.143 x_to_yz 1521 16.1 10.184 10.195 50.750 51.452 transfer_rs2pw 947 10.9 0.023 0.024 42.455 42.809 transfer_rs2pw_400 245 11.8 31.144 31.165 37.070 37.419 pw_gpu_sf 1521 16.1 34.070 34.387 34.070 34.387 transfer_pw2rs 947 13.5 0.019 0.019 34.248 34.269 transfer_pw2rs_400 245 14.3 24.729 24.763 30.453 30.472 pw_gpu_fg 1532 15.1 28.865 29.250 28.865 29.250 init_scf_run 11 5.9 0.000 0.000 27.370 27.370 scf_env_initial_rho_setup 11 6.9 0.000 0.001 27.370 27.370 wfi_extrapolate 11 7.9 0.002 0.002 23.542 23.542 pw_gpu_cff 1532 15.1 23.025 23.225 23.025 23.225 dbcsr_multiply_generic 2100 12.6 0.162 0.166 22.782 22.886 pw_gpu_ffc 1521 16.1 21.636 21.647 21.636 21.647 pw_poisson_solve 117 10.5 0.005 0.005 19.647 19.682 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 16.233 16.575 qs_scf_new_mos 106 7.8 0.001 0.001 16.498 16.506 qs_scf_loop_do_ot 106 8.8 0.001 0.001 16.497 16.505 ot_scf_mini 106 9.8 0.003 0.003 14.829 14.832 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.762 14.762 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.115 14.219 pw_derive 1053 13.8 13.559 13.596 13.559 13.596 multiply_cannon 2100 13.6 0.369 0.378 11.174 11.240 pw_copy 2223 13.1 10.416 10.440 10.416 10.440 multiply_cannon_loop 2100 14.6 0.264 0.265 9.975 10.019 mp_waitall_1 59747 17.0 9.573 9.617 9.573 9.617 pw_integral_ab_c1d_c1d_gs 117 11.5 9.411 9.472 9.569 9.577 make_m2s 4200 13.6 0.048 0.049 9.496 9.519 prepare_preconditioner 13 7.8 0.000 0.000 9.328 9.332 make_preconditioner 13 8.8 0.000 0.000 9.328 9.332 make_images 4200 14.6 1.123 1.133 9.302 9.322 ot_mini 106 10.8 0.001 0.001 9.019 9.019 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.995 8.041 mp_sendrecv_dv 947 12.9 7.324 7.606 7.324 7.606 pw_poisson_set 118 11.5 0.008 0.008 7.480 7.516 pw_axpy 1638 11.7 6.820 6.863 6.820 6.863 build_core_ppl_forces 11 5.9 6.551 6.690 6.551 6.690 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.352 6.385 calculate_rho_core 11 7.9 0.462 0.464 5.716 5.745 hybrid_alltoall_any 4338 16.5 3.916 3.970 5.351 5.420 make_images_data 4200 15.6 0.058 0.058 5.315 5.399 qs_ot_get_derivative 106 11.8 0.002 0.002 5.360 5.363 build_kinetic_matrix_low 22 6.9 4.744 4.769 4.849 4.877 multiply_cannon_multrec 4200 15.6 2.144 2.175 4.842 4.877 build_overlap_matrix_low 22 6.9 4.648 4.655 4.740 4.748 transfer_rs2pw_140 234 11.9 3.434 3.479 4.529 4.586 make_full_single_inverse 13 9.8 0.002 0.002 4.466 4.466 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.944 4.116 ot_diis_step 106 11.8 0.006 0.006 3.632 3.632 fft_wrap_pw1pw2_50 468 13.2 0.004 0.004 3.203 3.273 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 3.245 3.248 apply_single 119 13.8 0.001 0.001 3.244 3.248 transfer_pw2rs_140 234 14.5 1.994 2.005 3.080 3.084 multiply_cannon_sync_h2d 4200 15.6 2.975 2.979 2.975 2.979 dbcsr_complete_redistribute 312 11.8 1.127 1.142 2.673 2.863 build_core_ppl 11 7.9 2.703 2.742 2.703 2.742 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.727 2.727 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.679 2.680 gev_build_subspace 22 11.5 0.011 0.012 2.515 2.515 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.443 2.445 pw_zero 702 12.6 2.429 2.442 2.429 2.442 calculate_dm_sparse 117 9.7 0.001 0.001 2.417 2.421 dbcsr_mm_accdrv_process 9484 16.3 0.641 0.643 2.332 2.333 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.314 2.324 2.320 2.330 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.295 2.299 qs_init_subsys 1 2.0 0.001 0.001 2.204 2.204 qs_env_setup 1 3.0 0.000 0.000 2.195 2.196 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.195 2.196 pw_env_rebuild 1 5.0 0.000 0.000 2.195 2.196 pw_grid_setup 4 6.0 0.000 0.000 2.127 2.128 pw_grid_setup_internal 4 7.0 0.021 0.021 2.094 2.095 qs_create_task_list 11 7.9 0.000 0.000 1.989 2.065 generate_qs_task_list 11 8.9 0.974 0.977 1.989 2.065 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.934 1.969 qs_ot_get_p 119 10.6 0.002 0.002 1.909 1.916 dbcsr_special_finalize 6300 15.6 0.038 0.038 1.752 1.764 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.566 1.739 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.726 1.727 pw_grid_sort 4 8.0 1.276 1.282 1.715 1.720 dbcsr_merge_single_wm 4200 16.6 0.150 0.151 1.628 1.637 integrate_v_core_rspace 11 7.9 0.159 0.160 1.557 1.557 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.370 1.392 dbcsr_dot 1134 12.2 1.296 1.296 1.373 1.376 cp_fm_cholesky_invert 13 10.8 1.359 1.359 1.359 1.359 mp_sum_d 3885 11.5 0.942 1.350 0.942 1.350 pw_scale 585 11.9 1.338 1.349 1.338 1.349 multiply_cannon_metrocomm1 4200 15.6 0.013 0.014 1.284 1.289 calculate_first_density_matrix 1 7.0 0.000 0.000 1.218 1.218 dbcsr_finalize 4788 14.0 0.067 0.068 1.192 1.213 dbcsr_sort_data 4200 17.6 1.190 1.199 1.190 1.199 jit_kernel_multiply 12 15.0 1.135 1.138 1.135 1.138 dbcsr_merge_all 4261 15.2 0.225 0.232 1.074 1.093 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.918 1.086 fft_wrap_pw1pw2_20 468 13.2 0.003 0.003 0.982 1.058 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.038 1.038 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1008.099, 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=386.706, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=168.572, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=140.854, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=140.195, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.845, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=82.927, 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 0.022 0.025 122.244 122.244 qs_energies 1 2.0 0.000 0.000 121.866 121.869 mp2_main 1 3.0 0.000 0.000 114.765 114.768 mp2_gpw_main 1 4.0 0.000 0.000 112.977 112.979 rpa_ri_compute_en 1 5.0 0.000 0.000 104.010 104.012 rpa_num_int 1 6.0 0.001 0.001 103.999 104.002 dbt_total 2336 9.6 0.026 0.026 83.438 83.440 compute_mat_P_omega 1 7.0 0.002 0.002 81.623 81.623 compute_mat_P_omega_contract 10 8.0 5.901 5.982 81.257 81.273 dbt_contract 787 11.0 0.057 0.058 54.499 54.499 dbt_tas_total 1149 12.2 0.175 0.178 42.215 42.215 dbt_tas_multiply 807 12.1 0.004 0.004 41.446 41.446 dbt_tas_dbm 807 14.1 0.007 0.007 31.483 31.483 dbm_multiply 807 16.1 29.708 30.030 29.708 30.030 dbt_copy 1107 10.7 0.087 0.092 29.702 29.946 compute_mat_P_omega_calc_M_occ 250 9.0 5.893 5.977 28.356 28.356 dbt_tas_mm_1N 524 15.1 0.003 0.003 19.840 20.198 dbt_reshape 594 11.8 7.507 7.669 19.041 19.112 compute_mat_P_omega_calc_M_vir 250 9.0 0.002 0.002 17.697 17.697 compute_QP_energies 1 7.0 0.000 0.000 15.589 15.589 compute_self_energy_cubic_gw 1 8.0 0.143 0.147 15.589 15.589 dbt_tas_reserve_blocks_index 3266 14.3 0.725 0.727 14.990 15.025 dbm_reserve_blocks 3634 15.3 14.591 14.628 14.591 14.628 dbt_reserve_blocks_index 2347 13.0 0.357 0.359 12.499 12.577 dbt_reserve_blocks_index_array 2289 12.1 0.014 0.014 12.266 12.324 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.002 10.703 10.703 dbt_crop 1042 12.0 7.237 7.292 10.267 10.367 mp2_ri_gpw_compute_in 1 5.0 0.002 0.002 8.955 8.955 dbt_tas_mm_2 251 15.0 0.003 0.003 8.847 8.847 mp_waitall_2 2656 15.9 8.811 8.816 8.811 8.816 dbt_communicate_buffer 594 12.8 0.014 0.015 8.010 8.015 contract_cubic_gw 21 9.0 0.000 0.000 7.185 7.185 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 6.514 6.542 scf_env_do_scf 1 3.0 0.000 0.000 6.511 6.511 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.511 6.511 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 6.145 6.149 dbt_tas_copy 511 11.5 2.956 3.011 5.610 5.782 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.867 4.906 multiply_cannon 30 9.1 0.008 0.009 4.615 4.651 multiply_cannon_loop 30 10.1 0.005 0.005 4.551 4.590 get_2c_integrals 1 6.0 0.000 0.000 3.992 3.992 multiply_cannon_multrec 60 11.1 0.257 0.260 3.942 3.949 mp_sync 8688 11.6 3.321 3.753 3.321 3.753 convert_to_new_pgrid 2421 14.1 0.043 0.043 3.627 3.685 dbm_copy 1614 15.1 3.585 3.643 3.585 3.643 dbt_split_copyback 70 10.6 1.050 1.063 3.557 3.571 dbcsr_mm_accdrv_process 328 12.3 0.024 0.024 3.376 3.382 jit_kernel_multiply 17 11.6 3.345 3.351 3.345 3.351 qs_scf_new_mos 17 5.0 0.000 0.001 3.262 3.301 trace_sigma_gw 21 9.0 0.455 0.469 3.187 3.187 compute_2c_integrals 1 7.0 0.000 0.000 3.158 3.158 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.245 0.254 2.676 2.867 dbt_tas_reserve_blocks_templat 551 12.6 0.074 0.074 2.713 2.826 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.690 2.692 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.676 2.676 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.657 2.660 rebuild_ks_matrix 17 6.0 0.000 0.000 2.649 2.651 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.547 2.554 build_3c_integrals 5 6.0 1.573 1.579 2.275 2.466 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=122.244, 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=54.39, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=29.708, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=14.591, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.811, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=7.507, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.237, 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 0.029 0.031 216.622 216.622 qs_forces 1 2.0 0.000 0.000 216.087 216.087 rebuild_ks_matrix 7 6.6 0.000 0.000 211.763 211.763 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 211.762 211.763 hfx_ks_matrix 7 8.6 0.000 0.000 207.461 207.461 dbt_total 849 11.0 0.010 0.011 153.750 153.750 hfx_ri_update_ks 7 9.6 0.000 0.000 120.641 120.641 hfx_ri_update_ks_Pmat 7 10.6 24.411 24.460 120.634 120.635 qs_energies 1 3.0 0.000 0.000 114.954 114.955 scf_env_do_scf 1 4.0 0.000 0.000 112.891 112.891 qs_ks_update_qs_env 8 6.0 0.000 0.000 110.678 110.679 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 101.092 101.092 dbt_contract 207 12.4 0.069 0.070 87.576 87.576 hfx_ri_update_forces 1 7.0 1.209 1.224 86.818 86.818 dbt_tas_total 369 13.4 0.097 0.099 71.367 71.367 dbt_tas_multiply 216 13.5 0.001 0.001 68.396 68.396 dbt_copy 423 11.8 0.064 0.066 61.158 61.444 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 60.770 60.770 dbt_tas_dbm 216 15.5 0.002 0.002 53.458 53.458 init_scf_loop 2 5.0 0.000 0.000 52.119 52.119 dbm_multiply 216 17.5 50.193 50.287 50.193 50.287 hfx_ri_forces_Pmat_3c 1 8.0 3.931 3.996 48.788 48.847 dbt_reshape 175 13.2 20.529 20.626 46.162 46.501 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 33.589 33.589 precalc_derivatives 1 8.0 2.001 2.004 31.041 31.041 mp_waitall_2 1022 16.5 23.267 23.272 23.267 23.272 dbt_tas_mm_2 91 16.5 0.001 0.001 22.455 22.455 dbt_tas_reserve_blocks_index 1323 15.4 1.850 1.861 21.062 21.090 dbm_reserve_blocks 1491 16.3 19.866 19.895 19.866 19.895 dbt_communicate_buffer 175 14.2 0.005 0.005 19.202 19.230 dbt_crop 372 13.7 14.144 14.250 18.889 19.109 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 18.454 18.454 build_3c_derivatives 3 9.0 2.564 2.583 17.460 17.463 dbt_reserve_blocks_index 889 14.5 0.666 0.673 17.253 17.364 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 17.236 17.236 dbt_tas_mm_3T 77 17.1 0.001 0.001 16.915 17.188 dbt_reserve_blocks_index_array 859 13.5 0.009 0.009 16.922 17.033 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 16.836 16.836 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.577 11.591 dbt_tas_copy 248 12.5 5.037 5.077 9.261 9.376 mp_sync 2901 12.8 7.112 7.447 7.112 7.447 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 6.059 6.059 dbt_tas_replicate 168 15.1 2.456 2.478 5.338 5.344 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.005 5.212 5.216 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.816 1.816 5.016 5.016 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.437 4.470 dbt_tas_reserve_blocks_templat 266 13.6 0.114 0.117 4.289 4.362 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=216.622, 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=78.35600000000002, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=50.193, 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=24.411, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.267, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=20.529, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=19.866, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.013 113.077 113.077 qs_energies 1 2.0 0.000 0.000 112.868 112.869 mp2_main 1 3.0 0.000 0.001 105.524 105.524 mp2_gpw_main 1 4.0 0.001 0.001 105.106 105.106 mp2_ri_gpw_compute_in 1 5.0 0.633 0.634 54.160 54.172 mp2_ri_gpw_compute_en 1 5.0 0.114 0.115 50.877 50.888 mp2_ri_gpw_compute_en_RI_loop 1 6.0 16.897 17.006 47.929 47.930 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.015 45.346 45.357 dbcsr_multiply_generic 2666 8.0 0.180 0.181 23.712 23.798 ao_to_mo_and_store_B_mult_1 1328 7.0 0.018 0.018 22.750 22.837 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.940 0.941 17.234 17.251 local_gemm 1040 8.0 16.294 16.312 16.294 16.312 mp2_eri_3c_integrate_gpw 1328 7.0 0.021 0.021 16.204 16.260 make_m2s 5332 9.0 0.062 0.062 13.484 13.495 make_images 5332 10.0 2.422 2.431 13.282 13.292 multiply_cannon 2666 9.0 0.444 0.444 9.509 9.576 hybrid_alltoall_any 6683 11.6 8.912 8.922 9.204 9.207 make_images_data 5332 11.0 0.077 0.080 9.118 9.120 multiply_cannon_loop 2666 10.0 0.210 0.215 8.255 8.318 get_2c_integrals 1 6.0 0.006 0.007 8.174 8.180 integrate_v_rspace 1338 8.0 1.124 1.132 7.906 7.954 fft_wrap_pw1pw2 26668 10.4 0.155 0.157 7.738 7.841 compute_2c_integrals 1 7.0 0.010 0.010 7.546 7.547 compute_2c_integrals_loop_lm 1 8.0 0.025 0.026 7.330 7.349 mp2_eri_2c_integrate_gpw 1 9.0 2.308 2.330 7.305 7.324 collocate_function 1328 8.0 5.212 5.272 7.140 7.189 mp2_ri_gpw_compute_en_comm 221 7.0 1.392 1.417 6.701 6.828 scf_env_do_scf 1 3.0 0.000 0.000 6.420 6.422 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.420 6.422 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 4.197 4.253 6.115 6.130 mp2_ri_gpw_compute_en_ener 1040 7.0 5.801 5.817 5.801 5.817 grid_integrate_task_list 1338 9.0 5.426 5.460 5.426 5.460 qs_scf_new_mos 10 5.0 0.000 0.000 4.699 4.704 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.314 4.423 mp_sendrecv_dm3 442 8.0 4.125 4.199 4.125 4.199 multiply_cannon_multrec 2676 11.0 1.864 1.922 4.065 4.141 pw_gpu_r3dc1d_3d 13282 12.2 3.746 3.901 3.746 3.901 eigensolver 11 5.8 0.002 0.002 3.294 3.296 potential_pw2rs 2666 10.0 0.109 0.109 2.801 2.856 pw_gpu_c1dr3d_3d 13280 12.7 2.698 2.750 2.698 2.750 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.592 2.594 cp_fm_diag_elpa_base 11 7.8 2.496 2.518 2.591 2.592 fill_local_i_aL 884 7.5 2.481 2.525 2.481 2.525 replicate_iaK_2intgroup 1 6.0 2.384 2.384 2.511 2.511 fft_wrap_pw1pw2_10 15957 11.5 0.023 0.023 2.440 2.445 copy_dbcsr_to_fm 1351 8.0 0.039 0.039 2.392 2.430 collocate_single_gaussian 1328 10.0 0.103 0.106 2.371 2.420 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.005 0.005 2.284 2.333 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=113.077, 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=59.747, 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=16.897, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.294, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.912, 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=5.801, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.426, 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 0.093 0.097 218.746 218.747 qs_energies 1 2.0 0.000 0.000 217.529 217.529 scf_env_do_scf 1 3.0 0.000 0.000 203.717 203.717 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 203.717 203.717 qs_ks_update_qs_env 15 5.0 0.000 0.000 109.285 109.317 rebuild_ks_matrix 15 6.0 0.000 0.000 109.062 109.094 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 109.061 109.094 qs_vxc_create 15 8.0 0.142 0.145 65.162 65.164 qs_scf_new_mos 15 5.0 0.001 0.001 61.338 61.356 fft_wrap_pw1pw2 1086 10.0 0.031 0.033 57.126 57.195 calculate_dispersion_nonloc 15 9.0 11.666 11.718 56.036 56.037 eigensolver 15 6.0 0.002 0.003 50.375 50.491 sum_up_and_integrate 15 8.0 0.001 0.001 42.290 42.317 integrate_v_rspace 15 9.0 0.052 0.054 42.262 42.289 grid_integrate_task_list 15 10.0 34.435 34.465 34.435 34.465 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.379 30.385 cp_fm_diag_elpa_base 15 8.0 28.181 28.862 30.372 30.373 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.995 29.996 calculate_rho_elec 16 6.0 0.191 0.192 29.995 29.996 fft_wrap_pw1pw2_150 765 11.0 0.006 0.006 29.891 29.964 pw_gpu_c1dr3d_3d_ps 585 12.1 6.152 6.186 29.478 29.487 pw_gpu_r3dc1d_3d_ps 501 11.9 6.227 6.232 27.609 27.670 cp_fm_cholesky_restore 45 7.0 17.646 18.513 17.646 18.513 grid_collocate_task_list 16 7.0 17.479 17.480 17.479 17.480 fft_wrap_pw1pw2_200 197 11.3 0.001 0.002 14.481 14.488 density_rs2pw 16 7.0 0.002 0.002 12.307 12.310 mp_alltoall_z22v 1086 14.0 10.471 10.590 10.471 10.590 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.361 10.361 vdW_energy 15 10.0 10.176 10.186 10.176 10.186 pw_gpu_ffc 585 13.1 9.260 9.312 9.260 9.312 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.023 9.050 xc_vxc_pw_create 15 9.0 0.193 0.193 8.984 8.987 pw_gpu_cff 501 12.9 8.877 8.898 8.877 8.898 potential_pw2rs 15 10.0 0.008 0.008 7.775 7.781 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.510 7.564 pw_gpu_sf 585 13.1 7.135 7.159 7.135 7.159 x_to_yz 585 13.1 1.125 1.141 6.894 6.993 dbcsr_complete_redistribute 46 8.3 2.026 2.070 6.797 6.924 pw_gpu_fg 501 12.9 6.755 6.780 6.755 6.780 cp_fm_uplo_to_full 30 8.0 4.538 5.963 4.538 5.963 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.769 5.771 yz_to_x 501 12.9 0.988 1.002 5.690 5.701 xc_pw_derive 90 11.0 0.001 0.001 5.254 5.266 xc_rho_set_and_dset_create 15 10.0 0.143 0.143 5.238 5.252 build_core_ppnl 1 5.0 5.179 5.221 5.179 5.221 gspace_mixing 14 5.0 0.138 0.138 4.699 4.699 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=218.746, 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=109.339, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.435, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=28.181, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.646, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.479, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.666, 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 2.428 2.443 177.030 177.030 qs_energies 1 2.0 0.000 0.000 174.497 174.499 ls_scf 1 3.0 0.000 0.000 166.763 166.763 ls_scf_main 1 4.0 0.001 0.001 153.943 153.946 density_matrix_trs4 5 5.0 0.004 0.004 122.337 122.365 dbcsr_multiply_generic 95 6.2 0.179 0.180 106.405 106.412 multiply_cannon 95 7.2 2.283 2.835 75.235 75.386 multiply_cannon_loop 95 8.2 0.189 0.190 63.012 63.061 multiply_cannon_multrec 190 9.2 48.886 48.983 54.562 54.640 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.569 29.600 make_m2s 190 7.2 0.016 0.016 26.265 26.360 make_images 190 8.2 5.693 5.966 25.672 25.769 matrix_ls_to_qs 5 6.0 0.000 0.000 19.011 19.106 dbcsr_complete_redistribute 11 7.5 11.498 11.580 16.431 16.548 matrix_decluster 5 7.0 0.000 0.000 15.000 15.122 qs_ks_update_qs_env 6 6.2 0.000 0.000 12.898 12.967 rebuild_ks_matrix 6 7.2 0.000 0.000 12.274 12.275 build_dftb_ks_matrix 6 8.2 0.001 0.001 12.274 12.275 arnoldi_extremal 6 6.2 0.000 0.000 12.157 12.160 arnoldi_normal_ev 6 7.2 0.005 0.005 12.157 12.160 build_dftb_coulomb 6 9.2 0.864 0.870 11.956 11.958 build_subspace 12 8.2 0.035 0.035 11.909 11.909 make_images_data 190 9.2 0.008 0.008 11.020 11.279 ls_scf_init_scf 1 4.0 0.000 0.000 11.001 11.003 hybrid_alltoall_any 201 10.0 7.005 7.058 10.580 10.848 dbcsr_matrix_vector_mult 310 9.0 0.082 0.082 10.813 10.844 tb_ewald_overlap 6 10.2 10.627 10.649 10.627 10.649 dbcsr_matrix_vector_mult_local 310 10.0 10.296 10.327 10.301 10.331 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.622 8.623 dbcsr_finalize 277 7.6 0.099 0.106 8.233 8.362 calculate_norms 380 9.2 7.816 7.873 7.816 7.873 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.801 7.801 dbcsr_merge_all 247 8.6 1.498 1.575 7.585 7.684 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.663 7.664 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.057 7.067 build_neighbor_lists_sab_tbe 1 5.0 6.856 6.865 6.856 6.865 setup_rec_index_2d 190 8.2 5.296 5.314 5.296 5.314 dbcsr_data_new 3509 9.3 4.544 5.157 4.544 5.157 dbcsr_copy 443 8.0 0.999 1.022 5.022 5.071 dbcsr_special_finalize 285 9.2 0.005 0.006 5.025 5.026 dbcsr_sort_indices 643 10.1 4.746 4.764 4.746 4.764 dbcsr_add_d 130 6.0 0.001 0.001 4.671 4.737 dbcsr_add_anytype 130 7.0 2.035 2.046 4.671 4.736 dbcsr_dot 66 6.3 4.115 4.116 4.601 4.632 dbcsr_mm_accdrv_process 8119 10.0 0.469 0.531 4.573 4.584 mp_waitall_1 2666 10.6 3.962 4.297 3.962 4.297 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.559 4.086 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.559 4.086 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.526 4.052 dbcsr_mm_accdrv_init 95 11.2 0.253 0.338 3.526 4.051 dbcsr_mm_accdrv_process_sort 8119 11.0 4.040 4.049 4.040 4.049 dbcsr_copy_into_existing 5 8.0 4.009 4.035 4.010 4.036 tree_to_linear_d 11 10.5 3.958 3.970 3.958 3.970 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=177.03, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=87.907, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=48.886, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.498, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=10.627, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.296, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.816, 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 54.110 54.110 lib_test 1 2.0 0.000 0.000 54.098 54.103 dbcsr_run_tests 3 3.0 0.000 0.000 54.098 54.103 test_multiplies_multiproc 3 4.0 0.001 0.001 41.692 41.755 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.822 31.833 multiply_cannon 9 6.0 0.292 0.383 20.659 21.198 multiply_cannon_loop 9 7.0 0.003 0.003 19.141 19.527 multiply_cannon_multrec 18 8.0 10.168 10.588 17.814 18.178 dbcsr_make_random_matrix 9 4.0 8.243 8.372 12.213 12.274 dbcsr_finalize 27 5.7 0.001 0.001 8.685 8.842 dbcsr_merge_all 18 6.5 4.257 4.289 8.548 8.703 dbcsr_mm_accdrv_process 8199 9.0 1.326 1.467 7.413 7.468 dbcsr_redistribute 9 5.0 4.072 4.143 6.914 6.941 make_m2s 18 6.0 0.001 0.001 5.631 5.648 make_images 18 7.0 0.400 0.409 5.594 5.610 dbcsr_mm_accdrv_process_sort 8199 10.0 5.029 5.029 5.029 5.029 make_images_data 18 8.0 0.001 0.001 3.298 3.313 hybrid_alltoall_any 18 9.0 2.727 2.752 3.252 3.268 mp_alltoall_d11v 27 6.0 2.461 2.494 2.461 2.494 dbcsr_data_copy_aa2 18 7.5 1.981 2.173 1.981 2.173 tree_to_linear_d 9 7.0 2.163 2.167 2.163 2.167 dbcsr_data_release 507 7.7 1.792 1.809 1.792 1.809 jit_kernel_multiply 6 10.0 1.059 1.255 1.059 1.255 dbcsr_data_new 354 7.4 1.064 1.204 1.064 1.204 dbcsr_checksum 6 5.0 1.109 1.122 1.123 1.123 dbcsr_destroy 111 5.9 0.016 0.021 1.096 1.099 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=54.11, 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=22.341, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.168, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.243, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.029, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=4.257, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=4.072, 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 0.056 0.058 217.113 217.113 qs_mol_dyn_low 1 2.0 0.004 0.005 215.447 215.484 qs_forces 6 3.8 0.001 0.001 135.005 135.005 qs_energies 6 4.8 0.001 0.001 127.305 127.305 scf_env_do_scf 6 5.8 0.001 0.001 120.248 120.248 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 112.756 112.756 velocity_verlet 5 3.0 0.004 0.004 103.802 103.859 rebuild_ks_matrix 119 8.1 0.001 0.001 93.125 93.127 qs_ks_build_kohn_sham_matrix 119 9.1 0.023 0.023 93.124 93.126 qs_ks_update_qs_env 119 7.3 0.002 0.002 87.875 87.876 fft_wrap_pw1pw2 2059 12.4 0.048 0.049 73.608 73.676 fft_wrap_pw1pw2_150 1321 13.9 0.011 0.012 70.577 70.673 qs_vxc_create 119 10.1 0.004 0.004 58.904 58.906 xc_vxc_pw_create 119 11.1 1.632 1.638 58.901 58.903 qmmm_el_coupling 6 3.8 0.000 0.000 42.733 42.750 qmmm_elec_with_gaussian 6 4.8 0.026 0.026 42.726 42.744 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.588 41.435 xc_pw_derive 714 13.1 0.011 0.012 41.085 41.126 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.528 11.528 39.640 39.656 qmmm_elec_gaussian_low_G 6 6.8 35.474 36.273 35.474 36.273 qmmm_forces 6 3.8 0.002 0.002 34.902 34.902 qmmm_forces_with_gaussian 6 4.8 0.025 0.025 34.005 34.165 pw_gpu_r3dc1d_3d_ps 964 14.0 10.365 10.369 33.904 33.958 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.580 32.732 xc_rho_set_and_dset_create 119 12.1 2.622 2.626 29.458 29.466 xc_pw_divergence 119 12.1 0.007 0.007 27.388 27.402 qmmm_forces_gaussian_low_G 6 6.8 27.029 27.155 27.029 27.155 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.692 24.937 calculate_rho_elec 119 8.3 1.177 1.178 24.691 24.937 mp_alltoall_z22v 2059 16.4 19.490 19.557 19.490 19.557 density_rs2pw 119 9.3 0.009 0.009 18.302 18.553 sum_up_and_integrate 119 10.1 0.003 0.003 16.935 16.945 integrate_v_rspace 119 11.1 0.023 0.024 16.735 16.745 x_to_yz 1095 15.8 2.269 2.273 12.935 12.978 dbcsr_multiply_generic 2598 12.3 0.109 0.109 11.539 11.723 potential_pw2rs 119 12.1 0.039 0.040 11.030 11.033 yz_to_x 964 15.0 1.921 1.926 10.745 10.760 multiply_cannon 2598 13.3 0.241 0.242 9.799 10.072 qs_ks_ddapc 119 10.1 0.003 0.003 9.835 9.850 multiply_cannon_loop 2598 14.3 0.271 0.272 9.271 9.538 pw_gpu_sf 1095 15.8 8.752 8.782 8.752 8.782 pw_gpu_fg 964 15.0 7.620 7.675 7.620 7.675 init_scf_loop 6 6.8 0.000 0.000 7.489 7.489 qs_scf_new_mos 113 7.2 0.001 0.001 7.246 7.249 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.245 7.248 ot_scf_mini 113 9.2 0.002 0.002 6.948 6.951 multiply_cannon_multrec 5196 15.3 3.228 3.281 6.811 6.859 pw_gpu_ffc 1095 15.8 6.405 6.406 6.405 6.406 grid_integrate_task_list 119 12.1 5.682 5.696 5.682 5.696 xc_functional_eval 238 13.1 0.003 0.003 5.576 5.588 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.551 5.576 qmmm_forces_with_gaussian_LG 6 7.8 5.551 5.576 5.551 5.576 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.283 5.283 grid_collocate_task_list 119 9.3 5.169 5.178 5.169 5.178 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.114 5.162 qmmm_elec_with_gaussian_LG 6 7.8 5.114 5.162 5.114 5.162 pw_gpu_cff 964 15.0 5.101 5.120 5.101 5.120 pw_poisson_solve 125 9.9 0.004 0.004 4.930 4.947 ot_mini 113 10.2 0.001 0.001 4.847 4.850 init_scf_run 6 5.8 0.000 0.000 4.751 4.752 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.751 4.751 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=217.113, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=113.227, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.474, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.029, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.49, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.528, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=10.365, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container cdcc81e41392 ---> a51ecba7bafc Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6ef56d2134e9 ---> Removed intermediate container 6ef56d2134e9 ---> f601ea850b42 Step 46/46 : ENTRYPOINT [] ---> Running in 114856a17f68 ---> Removed intermediate container 114856a17f68 ---> 9f9386af3ad9 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9f9386af3ad9 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-07-14 13:32:14+00:00