StartDate: 2026-10-07 00:07:02+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 62fc84e58f49265ca62379294e45ab097b6c606b CommitTime: 2026-10-06 22:37:47 +0200 CommitAuthor: Matthias Krack CommitSubject: Set HDF5_DO_MPI_FILE_SYNC=0 in CSCS CI psmp tests (#6197) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=62fc84e58f49265ca62379294e45ab097b6c606b 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 501.3MB Step 1/47 : FROM docker.io/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 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 2cd52cbb1ebe: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./scripts/ ---> Using cache ---> edd0ada5e677 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ec3a7ba5a2e0 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 ---> 4ba75991b34e Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 8dadab3ae1f1 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> b88c6020dfa0 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> be6285293987 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 03a50897a241 Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 605da22e66dc Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 0ffc0e4b96b1 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> f53f85ca119c Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> f754644b03bf Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 1653fa912796 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> dd0660abeff4 Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 668d4c2fa314 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 40d84279d30b Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 6236653b4677 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 8580e171c684 Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 0950ca9880ca Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 71d11b30d5f2 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 8562beb961a8 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a1e64b988969 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 133e0e87312c Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 315cc91a0957 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 7a8aef99cba2 Step 34/47 : COPY ./src ./src ---> 12840a9c205d Step 35/47 : COPY ./data ./data ---> d9bc57384214 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 164685838d5a Step 37/47 : COPY ./cmake ./cmake ---> 0a3ae72e8273 Step 38/47 : COPY ./CMakeLists.txt . ---> 56a7286d26e2 Step 39/47 : COPY ./CMakePresets.json . ---> a96dc0ec2185 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 3fa2ba62ff17 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 48e83d91f32c ==================== 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-5.0.2/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.2/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 CUDA Libxc (7.1.2) -- 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.so (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 f2008-findloc -- Performing Test f2008-findloc - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.2/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.2/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.2/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: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - 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 - 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 - Skala/FTorch - 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 (14.1s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 48e83d91f32c ---> b7f624680467 Step 42/47 : COPY ./benchmarks ./benchmarks ---> ea268542f084 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> c6899c516736 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 9323f0e8f006 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 0a5b1df584c9 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc libxc_gpu 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 89 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 0.032 109.200 109.200 qs_mol_dyn_low 1 2.0 0.005 0.005 108.745 108.748 qs_forces 11 3.9 0.002 0.002 108.691 108.691 qs_energies 11 4.9 0.002 0.002 96.994 96.995 scf_env_do_scf 11 5.9 0.001 0.001 80.831 80.831 velocity_verlet 10 3.0 0.002 0.002 68.045 68.065 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 66.327 66.327 rebuild_ks_matrix 119 8.3 0.001 0.001 28.434 28.437 qs_ks_build_kohn_sham_matrix 119 9.3 0.027 0.027 28.433 28.436 dbcsr_multiply_generic 2319 12.5 0.158 0.158 26.867 26.967 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.391 26.395 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.852 22.869 calculate_rho_elec 119 8.7 0.920 0.926 22.852 22.868 qs_scf_new_mos 108 7.5 0.001 0.001 22.254 22.256 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.254 22.255 ot_scf_mini 108 9.5 0.003 0.003 20.188 20.189 fft_wrap_pw1pw2 1201 11.6 0.024 0.025 17.558 17.581 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 15.110 15.121 sum_up_and_integrate 119 10.3 0.005 0.005 14.880 14.978 integrate_v_rspace 119 11.3 0.372 0.375 14.772 14.870 init_scf_loop 11 6.9 0.001 0.001 14.441 14.441 multiply_cannon 2319 13.5 0.369 0.376 13.427 13.445 multiply_cannon_loop 2319 14.5 0.293 0.295 12.250 12.256 ot_mini 108 10.5 0.001 0.001 11.702 11.705 make_m2s 4638 13.5 0.048 0.049 11.614 11.640 density_rs2pw 119 9.7 0.009 0.009 11.501 11.610 make_images 4638 14.5 1.182 1.190 11.424 11.450 prepare_preconditioner 11 7.9 0.000 0.000 11.024 11.027 make_preconditioner 11 8.9 0.000 0.000 11.024 11.027 grid_collocate_task_list 119 9.7 10.396 10.477 10.396 10.477 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.920 10.200 pw_gpu_r3dc1d_3d_ps 606 13.1 2.479 2.483 9.004 9.025 pw_gpu_c1dr3d_3d_ps 595 14.2 2.360 2.366 8.523 8.567 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.300 8.478 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.343 8.343 grid_integrate_task_list 119 12.3 7.611 7.707 7.611 7.707 qs_ot_get_derivative 108 11.5 0.002 0.002 7.218 7.223 init_scf_run 11 5.9 0.000 0.000 7.134 7.134 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.133 7.133 potential_pw2rs 119 12.3 0.039 0.039 6.788 6.789 make_images_data 4638 15.5 0.063 0.063 6.732 6.742 multiply_cannon_multrec 4638 15.5 2.060 2.076 6.587 6.603 hybrid_alltoall_any 4638 16.5 4.998 5.012 6.487 6.499 copy_dbcsr_to_fm 153 11.3 0.149 0.149 5.766 5.766 transfer_dbcsr_to_fm 11 10.9 0.024 0.027 5.344 5.346 dbcsr_to_fm_plan_create 11 12.9 4.406 4.471 4.998 5.007 mp_alltoall_z22v 1201 15.6 4.480 4.498 4.480 4.498 ot_diis_step 108 11.5 0.006 0.007 4.460 4.460 build_core_ppl_forces 11 5.9 4.169 4.312 4.169 4.312 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.245 4.308 wfi_extrapolate 11 7.9 0.002 0.002 4.122 4.122 dbcsr_mm_accdrv_process 9638 16.2 1.012 1.015 4.093 4.119 mp_waitall_1 65419 16.9 3.906 3.942 3.906 3.942 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.851 3.851 apply_single 119 13.6 0.001 0.001 3.850 3.851 qs_ot_get_p 119 10.4 0.002 0.002 3.748 3.748 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.600 3.709 calculate_dm_sparse 119 9.5 0.001 0.001 3.543 3.545 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.209 3.209 multiply_cannon_sync_h2d 4638 15.5 3.075 3.084 3.075 3.084 transfer_rs2pw 487 10.6 0.010 0.010 2.851 3.012 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.934 2.936 pw_poisson_solve 119 10.3 0.003 0.003 2.860 2.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.845 2.850 qs_create_task_list 11 7.9 0.000 0.000 2.661 2.831 generate_qs_task_list 11 8.9 1.241 1.268 2.661 2.831 yz_to_x 606 14.1 0.499 0.502 2.785 2.791 x_to_yz 595 15.2 0.538 0.541 2.733 2.751 transfer_rs2pw_140 130 11.5 1.681 1.682 2.380 2.547 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 2.539 2.540 jit_kernel_multiply 10 15.6 2.447 2.463 2.447 2.463 qs_ot_p2m_diag 50 11.0 0.091 0.093 2.430 2.431 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.376 2.377 pw_gpu_fg 606 14.1 2.313 2.351 2.313 2.351 dbcsr_special_finalize 6957 15.5 0.045 0.045 2.230 2.246 build_core_ppl 11 7.9 2.169 2.219 2.169 2.219 dbcsr_complete_redistribute 318 12.2 0.725 0.728 1.912 2.190 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=109.2, 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=77.309, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.396, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.611, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.998, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.48, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.406, 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 0.032 99.984 99.984 qs_mol_dyn_low 1 2.0 0.005 0.005 99.491 99.494 qs_forces 11 3.9 0.002 0.002 99.440 99.440 qs_energies 11 4.9 0.002 0.002 87.805 87.806 scf_env_do_scf 11 5.9 0.001 0.001 71.116 71.116 velocity_verlet 10 3.0 0.002 0.002 63.753 63.770 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 56.387 56.387 rebuild_ks_matrix 107 8.3 0.001 0.001 25.749 25.751 qs_ks_build_kohn_sham_matrix 107 9.3 0.024 0.024 25.749 25.751 dbcsr_multiply_generic 1999 12.5 0.138 0.139 24.158 24.165 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.579 23.582 qs_scf_new_mos 96 7.5 0.001 0.001 19.622 19.635 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.622 19.634 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.123 18.143 calculate_rho_elec 107 8.7 0.818 0.824 18.122 18.143 ot_scf_mini 96 9.5 0.003 0.003 17.796 17.796 fft_wrap_pw1pw2 1081 11.6 0.022 0.022 15.770 15.790 init_scf_loop 11 6.9 0.001 0.001 14.666 14.666 sum_up_and_integrate 107 10.3 0.005 0.005 13.730 13.758 integrate_v_rspace 107 11.3 0.336 0.337 13.633 13.661 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.546 13.569 multiply_cannon 1999 13.5 0.323 0.324 12.175 12.209 prepare_preconditioner 11 7.9 0.000 0.000 11.265 11.274 make_preconditioner 11 8.9 0.000 0.000 11.265 11.274 multiply_cannon_loop 1999 14.5 0.249 0.251 11.204 11.240 density_rs2pw 107 9.7 0.008 0.008 10.305 10.415 make_m2s 3998 13.5 0.042 0.042 10.388 10.393 ot_mini 96 10.5 0.001 0.001 10.385 10.388 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.064 10.345 make_images 3998 14.5 1.065 1.068 10.224 10.230 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.204 9.204 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 8.293 8.418 pw_gpu_r3dc1d_3d_ps 546 13.1 2.233 2.249 8.122 8.123 pw_gpu_c1dr3d_3d_ps 535 14.2 2.112 2.125 7.621 7.642 grid_integrate_task_list 107 12.3 7.195 7.222 7.195 7.222 grid_collocate_task_list 107 9.7 6.969 7.051 6.969 7.051 init_scf_run 11 5.9 0.000 0.000 6.812 6.812 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.811 6.811 qs_ot_get_derivative 96 11.5 0.002 0.002 6.465 6.469 multiply_cannon_multrec 3998 15.5 1.845 1.881 6.198 6.266 potential_pw2rs 107 12.3 0.035 0.036 6.101 6.102 make_images_data 3998 15.5 0.054 0.055 6.034 6.037 copy_dbcsr_to_fm 147 11.2 0.149 0.149 6.025 6.028 hybrid_alltoall_any 3998 16.5 4.492 4.496 5.820 5.824 transfer_dbcsr_to_fm 11 10.9 0.046 0.051 5.630 5.635 dbcsr_to_fm_plan_create 11 12.9 4.785 4.825 5.251 5.266 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.573 4.688 build_core_ppl_forces 11 5.9 4.162 4.272 4.162 4.272 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.172 4.209 mp_alltoall_z22v 1081 15.6 4.031 4.072 4.031 4.072 dbcsr_mm_accdrv_process 8494 16.1 0.474 0.631 3.980 4.007 ot_diis_step 96 11.5 0.006 0.006 3.898 3.898 wfi_extrapolate 11 7.9 0.001 0.001 3.851 3.851 qs_create_task_list 11 7.9 0.000 0.000 3.676 3.753 generate_qs_task_list 11 8.9 1.557 1.612 3.675 3.753 mp_waitall_1 56411 16.9 3.437 3.471 3.437 3.471 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.442 3.443 apply_single 107 13.6 0.001 0.001 3.441 3.443 calculate_dm_sparse 107 9.5 0.001 0.001 3.313 3.326 qs_ot_get_p 107 10.4 0.001 0.001 3.239 3.242 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.208 3.208 jit_kernel_multiply 13 16.0 2.942 3.070 2.942 3.070 multiply_cannon_sync_h2d 3998 15.5 2.763 2.772 2.763 2.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.751 2.753 transfer_rs2pw 439 10.6 0.008 0.008 2.537 2.679 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.610 2.610 pw_poisson_solve 107 10.3 0.003 0.003 2.546 2.547 yz_to_x 546 14.1 0.443 0.446 2.495 2.519 calculate_first_density_matrix 1 7.0 0.000 0.000 2.498 2.498 x_to_yz 535 15.2 0.477 0.480 2.455 2.467 cp_fm_cholesky_invert 11 10.9 2.434 2.434 2.434 2.434 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.286 2.288 dbcsr_complete_redistribute 306 12.1 0.736 0.808 1.993 2.275 transfer_rs2pw_140 118 11.5 1.510 1.516 2.123 2.270 build_core_ppl 11 7.9 2.112 2.147 2.112 2.147 qs_ot_p2m_diag 44 11.0 0.079 0.079 2.126 2.127 build_overlap_matrix_low 22 6.9 1.982 1.987 2.084 2.089 pw_gpu_fg 546 14.1 2.085 2.086 2.085 2.086 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.787 2.071 build_kinetic_matrix_low 22 6.9 1.913 1.925 2.021 2.034 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=99.984, 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=72.381, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.195, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.969, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.785, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.492, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.162, 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 0.046 0.047 246.717 246.717 qs_mol_dyn_low 1 2.0 0.005 0.005 245.933 245.936 qs_forces 11 3.9 0.002 0.002 245.879 245.879 qs_energies 11 4.9 0.001 0.001 213.417 213.417 velocity_verlet 10 3.0 0.002 0.002 193.879 193.899 scf_env_do_scf 11 5.9 0.001 0.002 191.608 191.608 scf_env_do_scf_inner_loop 106 6.8 0.008 0.012 165.421 165.421 rebuild_ks_matrix 117 8.5 0.001 0.001 123.103 123.109 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 123.102 123.108 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.540 109.543 fft_wrap_pw1pw2 2000 12.9 0.049 0.050 72.021 72.053 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.219 68.289 qs_vxc_create 117 10.5 0.003 0.003 63.040 63.048 xc_vxc_pw_create 117 11.5 1.536 1.537 63.037 63.045 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.568 62.575 calculate_rho_elec 117 8.9 1.289 1.291 62.567 62.574 sum_up_and_integrate 117 10.5 0.005 0.005 45.159 45.229 integrate_v_rspace 117 11.5 0.229 0.229 44.947 45.016 grid_collocate_task_list 117 9.9 42.151 42.280 42.151 42.280 xc_pw_derive 702 13.5 0.011 0.011 40.168 40.210 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.982 10.998 38.526 38.554 xc_rho_set_and_dset_create 117 12.5 0.965 0.968 34.300 34.321 pw_gpu_r3dc1d_3d_ps 947 14.5 9.868 9.935 33.434 33.496 grid_integrate_task_list 117 12.5 33.345 33.412 33.345 33.412 xc_pw_divergence 117 12.5 0.006 0.006 26.790 26.817 init_scf_loop 14 6.8 0.001 0.001 26.135 26.136 mp_alltoall_z22v 2000 16.9 19.293 19.417 19.293 19.417 density_rs2pw 117 9.9 0.010 0.010 19.098 19.238 dbcsr_multiply_generic 2077 12.5 0.151 0.151 18.902 18.973 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 17.895 18.090 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.363 14.364 qs_scf_new_mos 106 7.8 0.001 0.001 14.072 14.080 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.071 14.079 x_to_yz 1053 16.2 2.676 2.682 12.926 12.994 ot_scf_mini 106 9.8 0.003 0.003 12.615 12.617 xc_functional_eval 117 13.5 0.002 0.002 12.479 12.497 pbe_lda_eval 117 14.5 12.477 12.495 12.477 12.495 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.168 12.168 potential_pw2rs 117 12.5 0.061 0.062 11.373 11.375 yz_to_x 947 15.5 1.928 1.929 10.970 11.018 prepare_preconditioner 14 7.8 0.000 0.000 10.837 10.842 make_preconditioner 14 8.8 0.000 0.000 10.837 10.842 multiply_cannon 2077 13.5 0.329 0.329 9.436 9.449 build_core_ppl_forces 11 5.9 9.045 9.228 9.045 9.228 init_scf_run 11 5.9 0.000 0.000 9.142 9.142 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.141 9.141 pw_gpu_sf 1053 16.2 8.496 8.500 8.496 8.500 multiply_cannon_loop 2077 14.5 0.258 0.258 8.381 8.382 pw_gpu_fg 947 15.5 7.842 7.907 7.842 7.907 make_m2s 4154 13.5 0.046 0.047 7.861 7.870 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.817 7.848 ot_mini 106 10.8 0.001 0.001 7.702 7.706 make_images 4154 14.5 1.049 1.051 7.673 7.683 wfi_extrapolate 11 7.9 0.002 0.002 7.078 7.078 pw_gpu_ffc 1053 16.2 6.103 6.131 6.103 6.131 make_full_inverse_cholesky 14 9.8 0.001 0.001 5.824 5.981 build_overlap_matrix_low 22 6.9 5.675 5.684 5.763 5.772 build_kinetic_matrix_low 22 6.9 5.510 5.520 5.605 5.614 pw_poisson_solve 117 10.5 0.003 0.003 4.976 4.980 qs_ot_get_derivative 106 11.8 0.002 0.002 4.834 4.836 pw_gpu_cff 947 15.5 4.687 4.708 4.687 4.708 transfer_rs2pw 479 10.8 0.010 0.010 4.519 4.685 multiply_cannon_multrec 4154 15.5 1.791 1.816 4.439 4.451 make_full_single_inverse 14 9.8 0.002 0.002 4.397 4.398 pw_derive 1053 13.8 4.317 4.332 4.317 4.332 make_images_data 4154 15.5 0.059 0.060 4.092 4.107 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.978 4.007 transfer_rs2pw_200 128 11.7 2.732 2.759 3.772 3.941 hybrid_alltoall_any 4154 16.5 2.836 2.836 3.856 3.871 copy_dbcsr_to_fm 143 10.8 0.091 0.091 3.645 3.650 build_core_ppl 11 7.9 3.545 3.573 3.545 3.573 mp_waitall_1 58635 17.0 3.528 3.545 3.528 3.545 transfer_dbcsr_to_fm 14 10.8 0.003 0.005 3.264 3.267 transfer_pw2rs 479 13.4 0.007 0.007 3.181 3.185 dbcsr_to_fm_plan_create 14 12.8 2.663 2.799 3.072 3.074 pw_copy 1755 13.0 2.873 2.878 2.873 2.878 ot_diis_step 106 11.8 0.006 0.006 2.847 2.847 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.773 2.786 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.743 2.744 dbcsr_sym_matrix_vector_mult 1269 12.5 0.038 0.038 2.698 2.699 qs_create_task_list 11 7.9 0.000 0.000 2.612 2.617 generate_qs_task_list 11 8.9 1.457 1.469 2.611 2.617 transfer_pw2rs_200 128 14.1 1.641 1.641 2.541 2.543 gev_build_subspace 23 11.5 0.012 0.012 2.528 2.528 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.433 2.434 apply_single 120 13.8 0.001 0.001 2.433 2.433 dbcsr_mm_accdrv_process 9444 16.2 0.488 0.631 2.360 2.366 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.323 2.328 2.329 2.334 pw_poisson_set 118 11.5 0.005 0.005 2.272 2.275 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.241 2.245 calculate_dm_sparse 117 9.7 0.001 0.001 2.186 2.191 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.969 1.971 pw_integral_ab_c1d_c1d_gs 117 11.5 1.877 1.881 1.898 1.900 qs_ot_get_p 120 10.5 0.001 0.001 1.798 1.799 multiply_cannon_sync_h2d 4154 15.5 1.775 1.789 1.775 1.789 pw_axpy 1170 12.0 1.705 1.719 1.705 1.719 dbcsr_special_finalize 6231 15.5 0.036 0.036 1.586 1.592 dbcsr_complete_redistribute 309 11.8 0.562 0.569 1.416 1.569 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.530 1.530 jit_kernel_multiply 13 15.2 1.341 1.490 1.341 1.490 dbcsr_merge_single_wm 4154 16.5 0.139 0.141 1.468 1.474 cp_fm_cholesky_invert 14 10.8 1.429 1.430 1.429 1.430 mp_sendrecv_dv 479 12.8 1.264 1.407 1.264 1.407 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.210 1.367 calculate_rho_core 11 7.9 0.175 0.175 1.313 1.347 multiply_cannon_metrocomm1 4154 15.5 0.013 0.013 1.304 1.331 dbcsr_dot 1125 12.2 1.204 1.204 1.276 1.281 calculate_first_density_matrix 1 7.0 0.000 0.000 1.232 1.232 dbcsr_sort_data 4154 17.5 1.030 1.035 1.030 1.035 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.972 0.972 qs_ot_p2m_diag 19 11.0 0.037 0.038 0.864 0.864 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.841 0.843 build_core_ppnl_forces 11 5.9 0.826 0.840 0.826 0.840 dbcsr_copy 7924 13.4 0.213 0.214 0.835 0.835 grid_create_task_list 11 9.9 0.816 0.826 0.816 0.826 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.799 0.801 calculate_ptrace_kp 234 9.5 0.001 0.001 0.798 0.800 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.615 0.768 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.735 0.735 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.716 0.728 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.703 0.703 cp_fm_diag_elpa_base 19 14.0 0.692 0.694 0.702 0.702 make_images_pack 4154 15.5 0.667 0.678 0.682 0.693 qs_init_subsys 1 2.0 0.001 0.001 0.692 0.692 cp_fm_cholesky_decompose 28 10.5 0.685 0.688 0.685 0.688 qs_env_setup 1 3.0 0.000 0.000 0.683 0.685 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.683 0.684 pw_env_rebuild 1 5.0 0.000 0.000 0.683 0.684 dbcsr_finalize 4569 14.0 0.063 0.063 0.666 0.669 pw_grid_setup 4 6.0 0.000 0.000 0.655 0.656 pw_grid_setup_internal 4 7.0 0.008 0.008 0.644 0.645 cp_fm_uplo_to_full 47 13.4 0.479 0.641 0.479 0.641 transfer_rs2pw_70 117 11.9 0.403 0.405 0.578 0.581 mp_sum_d 3821 11.6 0.412 0.578 0.412 0.578 dbcsr_merge_all 4154 15.2 0.189 0.190 0.567 0.570 pw_zero 585 13.0 0.566 0.569 0.566 0.569 make_basis_sm 14 9.3 0.001 0.001 0.567 0.568 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.565 0.566 dbcsr_copy_into_existing 22 7.9 0.562 0.563 0.562 0.563 acc_transpose_blocks 4154 15.5 0.024 0.024 0.551 0.553 dbcsr_mm_accdrv_process_sort 9444 17.2 0.531 0.531 0.531 0.531 pw_grid_sort 4 8.0 0.386 0.386 0.521 0.522 mp_alltoall_d11v 1526 13.9 0.500 0.510 0.500 0.510 transfer_pw2rs_70 117 14.5 0.325 0.325 0.496 0.497 dbcsr_sort_indices 10944 16.6 0.450 0.450 0.450 0.450 mp_alltoall_i 14 13.8 0.293 0.440 0.293 0.440 mp_sum_l 6260 13.5 0.366 0.431 0.366 0.431 ot_scf_init 14 7.8 0.002 0.002 0.421 0.425 parallel_gemm_fm_cosma 96 8.9 0.420 0.421 0.420 0.421 calculate_ecore_overlap 22 5.9 0.002 0.002 0.221 0.419 compute_matrix_w 11 5.9 0.000 0.000 0.407 0.408 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.406 0.408 reorthogonalize_vectors 10 9.0 0.000 0.000 0.401 0.401 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.240 0.242 0.365 0.366 mp_alltoall_i22 504 14.0 0.213 0.364 0.213 0.364 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.348 0.348 dbcsr_add_d 1879 13.1 0.004 0.004 0.336 0.337 dbcsr_add_anytype 1879 14.1 0.177 0.180 0.333 0.333 distribute_tasks 11 9.9 0.322 0.323 0.322 0.323 pw_scale 468 12.0 0.321 0.322 0.321 0.322 multiply_cannon_multrec_finali 2077 16.5 0.005 0.005 0.288 0.294 setup_rec_index_2d 4154 14.5 0.293 0.294 0.293 0.294 integrate_v_core_rspace 11 7.9 0.072 0.072 0.291 0.291 dbcsr_mm_multrec_finalize 2077 17.5 0.023 0.023 0.283 0.289 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.275 pw_multiply_with 117 11.5 0.270 0.271 0.270 0.271 dbcsr_mm_sched_finalize 2077 18.5 0.255 0.261 0.260 0.266 dbcsr_make_untransposed_blocks 2537 13.5 0.246 0.247 0.258 0.259 acc_transpose_blocks_sync 12462 16.5 0.250 0.252 0.250 0.252 build_core_ppnl 11 7.9 0.248 0.252 0.248 0.252 acc_transpose_blocks_kernels 4154 16.5 0.053 0.054 0.251 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=246.717, 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=128.469, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.151, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.345, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.293, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=12.477, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.982, 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 0.253 0.258 933.698 933.698 qs_mol_dyn_low 1 2.0 0.004 0.004 931.205 931.207 qs_forces 11 3.9 0.002 0.002 931.154 931.154 qs_energies 11 4.9 0.002 0.002 837.018 837.018 scf_env_do_scf 11 5.9 0.001 0.002 796.956 796.956 velocity_verlet 10 3.0 0.002 0.002 741.557 741.575 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 714.941 714.941 rebuild_ks_matrix 117 8.5 0.001 0.001 639.882 639.883 qs_ks_build_kohn_sham_matrix 117 9.5 0.029 0.029 639.881 639.882 qs_ks_update_qs_env 119 7.8 0.001 0.001 561.038 561.039 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 448.634 449.006 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 430.136 430.425 qs_vxc_create 117 10.5 0.003 0.003 393.302 393.316 xc_vxc_pw_create 117 11.5 4.957 4.960 393.299 393.313 xc_rho_set_and_dset_create 117 12.5 6.249 6.250 258.498 258.916 qs_rho_update_rho_low 117 7.9 0.001 0.002 232.875 232.878 calculate_rho_elec 234 8.9 7.100 7.100 232.874 232.876 pw_gpu_c1dr3d_3d_ps 1521 15.1 125.515 125.672 224.376 224.478 pw_gpu_r3dc1d_3d_ps 1532 14.1 127.234 127.249 224.164 224.436 xc_pw_derive 702 13.5 0.013 0.013 193.632 193.935 sum_up_and_integrate 117 10.5 0.008 0.008 190.582 190.847 integrate_v_rspace 234 11.5 0.450 0.450 189.669 189.935 density_rs2pw 234 9.9 0.023 0.023 171.130 171.409 xc_functional_eval 234 13.5 0.004 0.004 152.251 152.674 libxc_spin_unpolarized_eval 234 14.5 151.801 152.225 152.246 152.669 xc_pw_divergence 117 12.5 0.007 0.007 128.485 128.806 potential_pw2rs 234 12.5 0.300 0.303 101.136 101.156 grid_integrate_task_list 234 12.5 88.082 88.367 88.082 88.367 init_scf_loop 13 6.8 0.001 0.001 81.964 81.964 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 79.637 79.638 mp_alltoall_z22v 3053 16.6 75.282 75.588 75.282 75.588 grid_collocate_task_list 234 9.9 54.516 54.803 54.516 54.803 yz_to_x 1532 15.1 8.189 8.216 47.062 47.366 x_to_yz 1521 16.1 9.821 9.834 46.230 46.267 transfer_rs2pw 947 10.9 0.022 0.023 37.577 37.922 transfer_rs2pw_400 245 11.8 26.741 27.097 32.817 33.118 pw_gpu_fg 1532 15.1 32.117 32.125 32.117 32.125 pw_gpu_sf 1521 16.1 31.769 31.775 31.769 31.775 transfer_pw2rs 947 13.5 0.017 0.017 30.864 30.869 transfer_pw2rs_400 245 14.3 21.861 22.110 27.427 27.450 init_scf_run 11 5.9 0.000 0.000 25.335 25.335 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.334 25.334 wfi_extrapolate 11 7.9 0.002 0.002 21.587 21.587 pw_gpu_ffc 1521 16.1 20.833 20.844 20.833 20.844 dbcsr_multiply_generic 2139 12.6 0.150 0.152 19.366 19.635 pw_poisson_solve 117 10.5 0.004 0.004 18.496 18.506 pw_gpu_cff 1532 15.1 17.589 17.597 17.589 17.597 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.554 14.705 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 14.315 14.472 qs_scf_new_mos 106 7.8 0.001 0.001 14.293 14.298 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.292 14.298 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.233 14.233 pw_derive 1053 13.8 13.161 13.173 13.161 13.173 ot_scf_mini 106 9.8 0.003 0.003 12.823 12.824 prepare_preconditioner 13 7.8 0.000 0.000 10.444 10.446 make_preconditioner 13 8.8 0.000 0.000 10.444 10.446 pw_copy 2223 13.1 9.664 9.685 9.664 9.685 multiply_cannon 2139 13.6 0.329 0.337 9.573 9.577 mp_waitall_1 60839 17.0 9.250 9.488 9.250 9.488 pw_integral_ab_c1d_c1d_gs 117 11.5 8.523 8.693 8.923 8.932 multiply_cannon_loop 2139 14.6 0.264 0.264 8.508 8.524 mp_sendrecv_dv 947 12.9 7.363 8.048 7.363 8.048 make_m2s 4278 13.6 0.045 0.046 7.775 7.788 ot_mini 106 10.8 0.001 0.001 7.777 7.777 make_images 4278 14.6 1.036 1.053 7.587 7.601 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.323 7.347 pw_poisson_set 118 11.5 0.007 0.007 7.108 7.118 build_core_ppl_forces 11 5.9 6.612 6.767 6.612 6.767 build_core_hamiltonian_matrix 11 6.9 0.001 0.002 6.497 6.554 pw_axpy 1638 11.7 6.400 6.412 6.400 6.412 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.575 5.722 calculate_rho_core 11 7.9 0.468 0.470 5.214 5.268 build_overlap_matrix_low 22 6.9 4.946 4.963 5.028 5.045 qs_ot_get_derivative 106 11.8 0.002 0.002 4.910 4.911 build_kinetic_matrix_low 22 6.9 4.759 4.766 4.847 4.855 multiply_cannon_multrec 4278 15.6 1.813 1.816 4.470 4.477 make_full_single_inverse 13 9.8 0.002 0.002 4.296 4.296 transfer_rs2pw_140 234 11.9 2.976 2.997 4.015 4.072 make_images_data 4278 15.6 0.058 0.059 4.043 4.050 hybrid_alltoall_any 4278 16.6 2.793 2.795 3.807 3.813 copy_dbcsr_to_fm 138 10.8 0.087 0.089 3.593 3.600 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 3.226 3.228 dbcsr_to_fm_plan_create 13 12.8 2.609 2.720 3.027 3.039 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.945 2.997 ot_diis_step 106 11.8 0.006 0.006 2.845 2.845 build_core_ppl 11 7.9 2.744 2.796 2.744 2.796 transfer_pw2rs_140 234 14.5 1.763 1.764 2.774 2.792 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.721 2.722 dbcsr_sym_matrix_vector_mult 1206 12.5 0.036 0.037 2.680 2.681 gev_build_subspace 22 11.5 0.011 0.011 2.516 2.516 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.399 2.399 apply_single 119 13.8 0.001 0.001 2.398 2.399 dbcsr_mm_accdrv_process 9536 16.3 0.803 1.008 2.372 2.372 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.355 2.356 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.290 2.310 2.296 2.316 pw_zero 702 12.6 2.287 2.293 2.287 2.293 calculate_dm_sparse 117 9.7 0.001 0.001 2.208 2.212 qs_init_subsys 1 2.0 0.001 0.001 2.146 2.146 qs_env_setup 1 3.0 0.000 0.000 2.137 2.138 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.137 2.138 pw_env_rebuild 1 5.0 0.000 0.000 2.137 2.138 pw_grid_setup 4 6.0 0.000 0.000 2.070 2.071 pw_grid_setup_internal 4 7.0 0.021 0.021 2.037 2.038 qs_create_task_list 11 7.9 0.000 0.000 1.867 1.945 generate_qs_task_list 11 8.9 0.973 0.979 1.866 1.945 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.935 1.936 qs_ot_get_p 119 10.6 0.001 0.001 1.896 1.900 multiply_cannon_sync_h2d 4278 15.6 1.800 1.803 1.800 1.803 pw_grid_sort 4 8.0 1.261 1.265 1.687 1.691 mp_sum_d 3883 11.6 1.167 1.688 1.167 1.688 dbcsr_special_finalize 6417 15.6 0.037 0.037 1.560 1.563 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.508 1.510 dbcsr_complete_redistribute 299 11.7 0.546 0.548 1.342 1.486 dbcsr_merge_single_wm 4278 16.6 0.137 0.138 1.439 1.440 integrate_v_core_rspace 11 7.9 0.163 0.165 1.422 1.424 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.351 1.367 cp_fm_cholesky_invert 13 10.8 1.304 1.304 1.304 1.304 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.141 1.287 dbcsr_dot 1134 12.2 1.202 1.204 1.277 1.281 calculate_first_density_matrix 1 7.0 0.000 0.000 1.255 1.256 jit_kernel_multiply 11 15.2 1.035 1.237 1.035 1.237 pw_scale 585 11.9 1.206 1.209 1.206 1.209 mp_sum_l 6446 13.6 0.787 1.068 0.787 1.068 dbcsr_sort_data 4278 17.6 1.007 1.008 1.007 1.008 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.983 0.983 fft_wrap_pw1pw2_20 468 13.2 0.002 0.002 0.925 0.940 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=933.698, 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=365.784, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=151.801, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=127.234, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=125.515, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=88.082, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=75.282, yerr=0.0 Running ZnO.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/ZnO_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 0.025 0.026 91.398 91.398 qs_energies 1 2.0 0.001 0.001 89.983 89.983 scf_env_do_scf 1 3.0 0.000 0.000 88.907 88.907 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 88.907 88.907 qs_scf_new_mos_kp 10 5.0 0.000 0.000 86.331 86.397 do_general_diag_kp 10 6.0 35.124 35.263 86.330 86.397 cp_cfm_geeig_local 14969 7.0 31.854 31.938 31.854 31.938 kpoint_density_transform 10 7.0 0.014 0.015 17.758 17.759 kpoint_density_transform_regul 10 8.0 0.158 0.165 17.730 17.730 kp_density_fft 10 9.0 2.196 2.203 14.090 14.090 k_grid_to_cell_fft 910 10.0 2.820 2.828 9.803 9.822 fft3d_s 28881 11.0 6.958 6.984 6.984 7.010 mp_alltoall_z11v 910 10.0 2.090 2.102 2.090 2.102 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.895 1.961 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=91.398, yerr=0.0 Plot: name="ZnO_timings_6cpu_1gpu", title="Timings of ZnO with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="rest", label="rest", y=12.445999999999998, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=35.124, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=31.854, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.958, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.82, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.196, 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 0.025 105.893 105.893 qs_energies 1 2.0 0.000 0.000 105.560 105.562 mp2_main 1 3.0 0.000 0.000 98.238 98.240 mp2_gpw_main 1 4.0 0.000 0.000 96.398 96.400 rpa_ri_compute_en 1 5.0 0.000 0.000 89.030 89.032 rpa_num_int 1 6.0 0.001 0.001 89.021 89.023 compute_mat_P_omega 1 7.0 0.002 0.002 71.016 71.017 compute_mat_P_omega_contract 10 8.0 5.699 5.837 70.680 70.697 dbt_total 2336 9.6 0.022 0.023 70.320 70.321 dbt_contract 787 11.0 0.049 0.050 45.994 45.997 dbt_tas_total 1149 12.2 0.145 0.148 35.516 35.516 dbt_tas_multiply 807 12.1 0.003 0.004 34.808 34.809 dbt_tas_dbm 807 14.1 0.006 0.006 26.980 26.981 dbm_multiply 807 16.1 25.651 26.517 25.651 26.517 dbt_copy 1107 10.7 0.068 0.072 24.640 24.832 compute_mat_P_omega_calc_M_occ 250 9.0 5.730 5.893 24.727 24.727 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.104 17.933 dbt_reshape 594 11.8 6.804 6.956 16.536 16.645 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.002 15.089 15.089 compute_QP_energies 1 7.0 0.000 0.000 12.284 12.284 compute_self_energy_cubic_gw 1 8.0 0.128 0.132 12.284 12.284 dbt_tas_reserve_blocks_index 3266 14.3 0.697 0.703 10.727 10.794 dbm_reserve_blocks 3634 15.3 10.320 10.382 10.320 10.382 dbt_crop 1042 12.0 6.904 6.971 9.190 9.271 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.007 9.008 dbt_reserve_blocks_index 2347 13.0 0.342 0.343 8.930 8.983 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.730 8.805 mp_waitall_2 2656 15.9 7.872 7.890 7.872 7.890 dbt_tas_mm_2 251 15.0 0.003 0.003 7.664 7.665 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.358 7.358 dbt_communicate_buffer 594 12.8 0.013 0.013 7.163 7.180 scf_env_do_scf 1 3.0 0.000 0.000 6.754 6.754 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 6.754 6.754 contract_cubic_gw 21 9.0 0.000 0.000 5.848 5.848 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.787 5.799 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.543 5.557 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.737 4.780 dbt_tas_copy 511 11.5 2.579 2.626 4.537 4.602 multiply_cannon 30 9.1 0.006 0.007 4.536 4.576 multiply_cannon_loop 30 10.1 0.005 0.005 4.480 4.520 multiply_cannon_multrec 60 11.1 0.262 0.271 3.905 3.906 qs_scf_new_mos 17 5.0 0.001 0.001 3.690 3.730 dbcsr_mm_accdrv_process 328 12.3 0.805 1.587 3.356 3.361 jit_kernel_multiply 17 11.2 2.544 3.322 2.544 3.322 mp_sync 8688 11.6 2.736 3.199 2.736 3.199 get_2c_integrals 1 6.0 0.000 0.000 2.845 2.845 trace_sigma_gw 21 9.0 0.370 0.374 2.757 2.757 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.591 2.603 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.230 0.236 2.371 2.518 qs_ks_build_kohn_sham_matrix 18 6.9 0.004 0.004 2.502 2.504 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.470 2.472 rebuild_ks_matrix 17 6.0 0.000 0.000 2.462 2.464 convert_to_new_pgrid 2421 14.1 0.038 0.039 2.432 2.434 dbm_copy 1614 15.1 2.395 2.395 2.395 2.395 build_3c_integrals 5 6.0 1.496 1.527 2.133 2.280 dbt_split_copyback 70 10.6 0.911 0.919 2.236 2.237 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=105.893, 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=48.342, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=25.651, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=10.32, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.872, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.904, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.804, 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 0.025 0.027 204.145 204.145 qs_forces 1 2.0 0.000 0.000 203.682 203.682 rebuild_ks_matrix 7 6.6 0.000 0.000 199.478 199.479 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 199.478 199.479 hfx_ks_matrix 7 8.6 0.000 0.000 195.584 195.584 dbt_total 849 11.0 0.009 0.009 144.050 144.050 hfx_ri_update_ks 7 9.6 0.000 0.000 110.102 110.102 hfx_ri_update_ks_Pmat 7 10.6 23.278 23.329 110.097 110.097 qs_energies 1 3.0 0.000 0.000 104.782 104.783 scf_env_do_scf 1 4.0 0.000 0.000 102.787 102.787 qs_ks_update_qs_env 8 6.0 0.000 0.000 100.625 100.625 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 98.861 98.861 hfx_ri_update_forces 1 7.0 1.118 1.124 85.480 85.480 dbt_contract 207 12.4 0.052 0.052 82.150 82.151 dbt_tas_total 369 13.4 0.081 0.081 67.402 67.402 dbt_tas_multiply 216 13.5 0.001 0.001 64.471 64.471 dbt_copy 423 11.8 0.045 0.046 56.942 57.590 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.181 55.181 dbt_tas_dbm 216 15.5 0.002 0.002 50.452 50.453 hfx_ri_forces_Pmat_3c 1 8.0 3.995 4.041 49.848 49.864 dbm_multiply 216 17.5 47.616 47.626 47.616 47.626 init_scf_loop 2 5.0 0.000 0.000 47.605 47.606 dbt_reshape 175 13.2 19.508 19.577 43.767 43.774 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.603 30.603 precalc_derivatives 1 8.0 1.936 1.946 29.468 29.469 mp_waitall_2 1022 16.5 22.536 22.733 22.536 22.733 dbt_tas_mm_2 91 16.5 0.001 0.001 20.869 20.869 dbt_tas_reserve_blocks_index 1323 15.4 1.845 1.853 18.078 18.765 dbt_communicate_buffer 175 14.2 0.005 0.005 18.498 18.730 dbt_crop 372 13.7 13.594 13.667 17.587 17.643 dbm_reserve_blocks 1491 16.3 16.884 17.581 16.884 17.581 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.244 17.244 build_3c_derivatives 3 9.0 2.507 2.616 16.642 16.645 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.672 15.749 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.735 15.735 dbt_reserve_blocks_index 889 14.5 0.661 0.666 14.881 15.175 dbt_reserve_blocks_index_array 859 13.5 0.008 0.008 14.586 14.879 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.504 14.504 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.555 11.678 dbt_tas_copy 248 12.5 4.237 4.383 7.851 8.394 mp_sync 2901 12.8 6.535 7.026 6.535 7.026 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.704 5.704 dbt_tas_replicate 168 15.1 2.339 2.355 5.149 5.160 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.931 4.931 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.797 1.808 4.648 4.659 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.058 4.093 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=204.145, 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=74.32300000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.616, 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=23.278, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=22.536, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.508, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.884, 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 0.013 0.015 108.694 108.694 qs_energies 1 2.0 0.000 0.000 108.486 108.486 mp2_main 1 3.0 0.000 0.001 99.547 99.548 mp2_gpw_main 1 4.0 0.001 0.001 98.953 98.953 mp2_ri_gpw_compute_in 1 5.0 0.578 0.580 53.093 53.101 mp2_ri_gpw_compute_en 1 5.0 0.098 0.098 45.792 45.800 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 44.578 44.585 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.970 13.066 43.024 43.027 dbcsr_multiply_generic 2666 8.0 0.170 0.171 23.609 23.729 ao_to_mo_and_store_B_mult_1 1328 7.0 0.015 0.016 22.671 22.791 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.778 0.779 16.995 17.094 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.020 16.501 16.598 local_gemm 1040 8.0 16.217 16.314 16.217 16.314 make_m2s 5332 9.0 0.059 0.061 13.083 13.311 make_images 5332 10.0 2.299 2.301 12.891 13.116 multiply_cannon 2666 9.0 0.430 0.434 9.812 10.165 make_images_data 5332 11.0 0.075 0.078 8.853 9.053 hybrid_alltoall_any 5332 12.0 8.643 8.839 8.670 8.867 multiply_cannon_loop 2666 10.0 0.216 0.219 8.565 8.856 integrate_v_rspace 1338 8.0 1.104 1.105 8.017 8.058 scf_env_do_scf 1 3.0 0.000 0.000 7.982 7.984 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 7.982 7.984 get_2c_integrals 1 6.0 0.005 0.005 7.934 7.937 fft_wrap_pw1pw2 26668 10.4 0.153 0.156 7.684 7.707 collocate_function 1328 8.0 5.316 5.318 7.265 7.313 compute_2c_integrals 1 7.0 0.008 0.008 7.304 7.304 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.068 7.130 mp2_eri_2c_integrate_gpw 1 9.0 2.178 2.221 7.044 7.106 mp2_ri_gpw_compute_en_comm 221 7.0 1.098 1.113 6.160 6.397 qs_scf_new_mos 10 5.0 0.000 0.000 6.260 6.267 mp2_ri_gpw_compute_en_ener 1040 7.0 5.713 5.749 5.713 5.749 grid_integrate_task_list 1338 9.0 5.504 5.550 5.504 5.550 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.618 3.626 5.151 5.172 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.404 4.452 multiply_cannon_multrec 2676 11.0 2.021 2.212 4.236 4.422 mp_sendrecv_dm3 442 8.0 3.956 4.186 3.956 4.186 pw_gpu_r3dc1d_3d 13282 12.2 3.692 3.700 3.692 3.700 copy_dbcsr_to_fm 1351 8.0 0.094 0.095 3.559 3.565 eigensolver 11 5.8 0.002 0.002 3.545 3.549 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.821 2.822 cp_fm_diag_elpa_base 11 7.8 2.728 2.748 2.819 2.820 potential_pw2rs 2666 10.0 0.107 0.109 2.784 2.800 pw_gpu_c1dr3d_3d 13280 12.7 2.700 2.715 2.700 2.715 replicate_iaK_2intgroup 1 6.0 2.204 2.219 2.349 2.365 collocate_single_gaussian 1328 10.0 0.105 0.108 2.310 2.334 fft_wrap_pw1pw2_10 15957 11.5 0.022 0.023 2.291 2.316 fill_local_i_aL 884 7.5 2.292 2.309 2.292 2.309 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.216 2.253 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=108.694, 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=59.647000000000006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.217, 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=12.97, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.643, 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=5.713, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.504, 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 0.109 0.110 202.299 202.299 qs_energies 1 2.0 0.000 0.000 201.091 201.091 scf_env_do_scf 1 3.0 0.000 0.000 186.694 186.694 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 186.694 186.694 qs_ks_update_qs_env 15 5.0 0.000 0.000 87.575 87.642 rebuild_ks_matrix 15 6.0 0.000 0.000 87.364 87.431 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 87.364 87.431 qs_scf_new_mos 15 5.0 0.148 0.167 66.596 66.660 fft_wrap_pw1pw2 1071 10.6 0.030 0.030 56.056 56.116 eigensolver 15 6.0 0.002 0.003 47.439 47.498 qs_vxc_create 15 8.0 0.185 0.195 43.649 43.650 sum_up_and_integrate 15 8.0 0.001 0.001 42.153 42.221 integrate_v_rspace 15 9.0 0.049 0.050 42.125 42.193 grid_integrate_task_list 15 10.0 34.433 34.501 34.433 34.501 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.849 29.849 calculate_rho_elec 16 6.0 0.189 0.189 29.848 29.849 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.870 28.875 cp_fm_diag_elpa_base 15 8.0 27.042 27.612 28.864 28.864 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 28.343 28.393 calculate_vxc_nlvdw 15 9.0 1.119 1.144 28.384 28.387 pw_gpu_r3dc1d_3d_ps 516 12.6 6.533 6.599 28.117 28.173 pw_gpu_c1dr3d_3d_ps 555 12.7 5.814 5.832 27.902 27.907 grid_collocate_task_list 16 7.0 17.523 17.544 17.523 17.544 cp_fm_cholesky_restore 45 7.0 16.615 17.346 16.615 17.346 copy_dbcsr_to_fm 16 5.9 0.525 0.544 16.333 16.414 dbcsr_to_fm_plan_create 16 6.9 13.915 14.816 15.243 15.393 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 15.050 15.104 vdW_theta_forward 15 10.0 0.644 0.662 12.676 12.700 density_rs2pw 16 7.0 0.002 0.002 12.131 12.154 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.331 10.331 vdW_theta_inverse 15 10.0 0.435 0.444 10.158 10.160 mp_alltoall_z22v 1071 14.6 9.432 9.493 9.432 9.493 pw_gpu_ffc 555 13.7 9.166 9.178 9.166 9.178 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.015 9.036 pw_gpu_cff 516 13.6 8.905 8.909 8.905 8.909 xc_vxc_pw_create 15 9.0 0.192 0.193 8.111 8.111 potential_pw2rs 15 10.0 0.007 0.007 7.643 7.644 pw_gpu_fg 516 13.6 7.169 7.190 7.169 7.190 pw_gpu_sf 555 13.7 6.893 6.897 6.893 6.897 x_to_yz 555 13.7 1.054 1.054 5.996 6.027 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.717 5.719 yz_to_x 516 13.6 0.961 0.964 5.451 5.478 prepare_nlvdw_density 15 9.0 0.071 0.072 5.231 5.232 xc_pw_derive 90 11.0 0.001 0.001 5.192 5.198 cp_fm_uplo_to_full 30 8.0 3.773 5.010 3.773 5.010 build_core_ppnl 1 5.0 4.991 4.994 4.991 4.994 xc_rho_set_and_dset_create 15 10.0 0.134 0.136 4.397 4.417 gspace_mixing 14 5.0 0.135 0.135 4.341 4.341 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=202.299, 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=92.77100000000002, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.433, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.042, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.523, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.615, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=13.915, 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 2.254 2.372 169.494 169.494 qs_energies 1 2.0 0.000 0.000 167.031 167.031 ls_scf 1 3.0 0.000 0.000 159.838 159.840 ls_scf_main 1 4.0 0.001 0.001 148.141 148.141 density_matrix_trs4 5 5.0 0.004 0.004 117.866 117.878 dbcsr_multiply_generic 95 6.2 0.171 0.172 101.940 101.953 multiply_cannon 95 7.2 2.490 2.627 71.506 71.768 multiply_cannon_loop 95 8.2 0.180 0.181 60.041 60.308 multiply_cannon_multrec 190 9.2 45.817 45.922 51.280 51.403 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.317 28.330 make_m2s 190 7.2 0.016 0.017 25.680 25.709 make_images 190 8.2 5.634 5.695 25.117 25.148 matrix_ls_to_qs 5 6.0 0.000 0.000 18.640 19.001 dbcsr_complete_redistribute 11 7.5 11.444 11.780 16.012 16.338 matrix_decluster 5 7.0 0.000 0.000 14.619 14.945 arnoldi_extremal 6 6.2 0.000 0.000 12.057 12.058 arnoldi_normal_ev 6 7.2 0.005 0.005 12.057 12.057 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.527 11.901 build_subspace 12 8.2 0.035 0.035 11.819 11.819 rebuild_ks_matrix 6 7.2 0.000 0.000 10.889 10.889 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.889 10.889 make_images_data 190 9.2 0.007 0.007 10.730 10.743 dbcsr_matrix_vector_mult 310 9.0 0.078 0.079 10.705 10.729 build_dftb_coulomb 6 9.2 0.849 0.851 10.581 10.581 hybrid_alltoall_any 201 10.0 6.954 7.072 10.296 10.302 dbcsr_matrix_vector_mult_local 310 10.0 10.167 10.191 10.171 10.196 ls_scf_init_scf 1 4.0 0.000 0.000 9.883 9.885 tb_ewald_overlap 6 10.2 9.476 9.530 9.476 9.530 calculate_norms 380 9.2 8.009 8.193 8.009 8.193 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.998 7.998 dbcsr_finalize 277 7.6 0.114 0.121 7.855 7.972 dbcsr_merge_all 247 8.6 1.502 1.585 7.196 7.313 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.267 7.267 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.130 7.130 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.531 6.535 build_neighbor_lists_sab_tbe 1 5.0 6.339 6.345 6.339 6.345 dbcsr_copy 443 8.0 1.004 1.013 5.038 5.063 setup_rec_index_2d 190 8.2 5.039 5.063 5.039 5.063 dbcsr_special_finalize 285 9.2 0.006 0.006 5.004 5.006 dbcsr_dot 66 6.3 4.025 4.028 4.586 4.995 dbcsr_sort_indices 643 10.1 4.766 4.773 4.766 4.773 dbcsr_add_d 130 6.0 0.001 0.001 4.531 4.602 dbcsr_add_anytype 130 7.0 1.925 1.925 4.530 4.602 dbcsr_mm_accdrv_process 8119 10.0 0.443 0.497 4.382 4.382 dbcsr_copy_into_existing 5 8.0 4.021 4.055 4.021 4.055 dbcsr_data_new 3509 9.3 3.725 3.965 3.725 3.965 mp_waitall_1 2666 10.6 3.891 3.959 3.891 3.959 dbcsr_mm_accdrv_process_sort 8119 11.0 3.881 3.885 3.881 3.885 tree_to_linear_d 11 10.5 3.665 3.666 3.665 3.666 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=169.494, 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=84.581, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=45.817, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.444, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.167, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.476, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.009, 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 0.007 50.638 50.638 lib_test 1 2.0 0.000 0.000 50.629 50.630 dbcsr_run_tests 3 3.0 0.000 0.001 50.628 50.628 test_multiplies_multiproc 3 4.0 0.001 0.001 39.101 39.201 dbcsr_multiply_generic 9 5.0 0.002 0.002 30.053 30.055 multiply_cannon 9 6.0 0.462 0.560 19.760 20.229 multiply_cannon_loop 9 7.0 0.003 0.003 18.198 18.406 multiply_cannon_multrec 18 8.0 9.707 9.880 17.073 17.274 dbcsr_make_random_matrix 9 4.0 7.988 8.053 11.385 11.489 dbcsr_finalize 27 5.7 0.001 0.001 7.668 7.696 dbcsr_merge_all 18 6.5 3.781 3.786 7.556 7.584 dbcsr_mm_accdrv_process 8199 9.0 1.239 1.246 7.159 7.192 dbcsr_redistribute 9 5.0 3.724 3.750 6.275 6.278 make_m2s 18 6.0 0.001 0.001 5.269 5.273 make_images 18 7.0 0.373 0.378 5.233 5.237 dbcsr_mm_accdrv_process_sort 8199 10.0 4.854 4.875 4.854 4.875 make_images_data 18 8.0 0.001 0.001 3.093 3.098 hybrid_alltoall_any 18 9.0 2.547 2.548 3.048 3.052 mp_alltoall_d11v 27 6.0 2.251 2.270 2.251 2.270 tree_to_linear_d 9 7.0 1.948 1.981 1.948 1.981 dbcsr_data_copy_aa2 18 7.5 1.683 1.683 1.683 1.683 dbcsr_data_release 507 7.7 1.450 1.451 1.450 1.451 dbcsr_data_new 354 7.4 0.999 1.125 0.999 1.125 dbcsr_checksum 6 5.0 1.103 1.112 1.114 1.114 jit_kernel_multiply 5 10.0 1.066 1.071 1.066 1.071 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=50.638, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=20.583999999999996, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.707, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.988, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.854, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.781, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.724, 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 0.047 0.049 219.408 219.408 qs_mol_dyn_low 1 2.0 0.004 0.004 217.768 217.804 qs_forces 6 3.8 0.001 0.001 134.783 134.783 qs_energies 6 4.8 0.001 0.001 127.159 127.159 scf_env_do_scf 6 5.8 0.000 0.000 119.859 119.859 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 112.340 112.340 velocity_verlet 5 3.0 0.004 0.004 106.441 106.495 rebuild_ks_matrix 119 8.1 0.001 0.001 92.716 92.717 qs_ks_build_kohn_sham_matrix 119 9.1 0.027 0.028 92.715 92.716 qs_ks_update_qs_env 119 7.3 0.001 0.001 87.495 87.496 fft_wrap_pw1pw2 2059 12.4 0.046 0.048 73.293 73.365 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 70.268 70.422 qs_vxc_create 119 10.1 0.002 0.002 58.769 58.770 xc_vxc_pw_create 119 11.1 1.610 1.620 58.767 58.768 qmmm_el_coupling 6 3.8 0.000 0.000 44.678 44.683 qmmm_elec_with_gaussian 6 4.8 0.039 0.040 44.671 44.677 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 41.561 43.111 xc_pw_derive 714 13.1 0.011 0.011 41.088 41.135 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.958 11.079 39.277 39.289 qmmm_elec_gaussian_low_G 6 6.8 36.455 37.979 36.455 37.979 qmmm_forces 6 3.8 0.002 0.002 35.579 35.579 qmmm_forces_with_gaussian 6 4.8 0.049 0.050 34.511 35.138 pw_gpu_r3dc1d_3d_ps 964 14.0 9.964 10.075 33.958 34.021 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.996 33.629 xc_rho_set_and_dset_create 119 12.1 2.534 2.536 29.283 29.307 qmmm_forces_gaussian_low_G 6 6.8 27.642 28.242 27.642 28.242 xc_pw_divergence 119 12.1 0.006 0.006 27.445 27.451 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.513 24.770 calculate_rho_elec 119 8.3 1.158 1.159 24.513 24.769 mp_alltoall_z22v 2059 16.4 18.820 19.351 18.820 19.351 density_rs2pw 119 9.3 0.009 0.009 18.151 18.403 sum_up_and_integrate 119 10.1 0.005 0.005 16.793 16.823 integrate_v_rspace 119 11.1 0.023 0.023 16.589 16.620 x_to_yz 1095 15.8 2.484 2.484 12.721 12.997 dbcsr_multiply_generic 2616 12.3 0.108 0.109 11.657 11.834 potential_pw2rs 119 12.1 0.036 0.036 10.846 10.847 yz_to_x 964 15.0 1.863 1.869 10.446 10.694 multiply_cannon 2616 13.3 0.245 0.247 9.864 10.171 qs_ks_ddapc 119 10.1 0.003 0.003 9.647 9.682 multiply_cannon_loop 2616 14.3 0.276 0.278 9.334 9.637 pw_gpu_fg 964 15.0 8.577 8.794 8.577 8.794 pw_gpu_sf 1095 15.8 8.723 8.782 8.723 8.782 init_scf_loop 6 6.8 0.000 0.000 7.516 7.516 qs_scf_new_mos 113 7.2 0.001 0.001 7.349 7.350 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.349 7.349 ot_scf_mini 113 9.2 0.002 0.002 7.051 7.052 pw_gpu_ffc 1095 15.8 6.857 6.966 6.857 6.966 multiply_cannon_multrec 5232 15.3 3.215 3.258 6.906 6.918 grid_integrate_task_list 119 12.1 5.719 5.750 5.719 5.750 xc_functional_eval 238 13.1 0.003 0.004 5.510 5.525 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.354 5.387 qmmm_forces_with_gaussian_LG 6 7.8 5.354 5.387 5.354 5.387 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.255 5.255 grid_collocate_task_list 119 9.3 5.161 5.176 5.161 5.176 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.106 5.132 qmmm_elec_with_gaussian_LG 6 7.8 5.106 5.132 5.106 5.132 pw_poisson_solve 125 9.9 0.004 0.004 4.962 4.967 pw_gpu_cff 964 15.0 4.902 4.918 4.902 4.918 ot_mini 113 10.2 0.001 0.001 4.862 4.863 init_scf_run 6 5.8 0.000 0.000 4.848 4.848 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.847 4.847 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=219.408, 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=115.56899999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.455, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.642, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.82, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.958, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.964, yerr=0.0 Summary: Performance test took 42 minutes. Status: OK ---> Removed intermediate container 0a5b1df584c9 ---> 39981236aa7c Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 121fa22efac5 ---> Removed intermediate container 121fa22efac5 ---> 25adcdb85cd0 Step 47/47 : ENTRYPOINT [] ---> Running in 2abb0f8f3d73 ---> Removed intermediate container 2abb0f8f3d73 ---> 2ac6107eae2d [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 2ac6107eae2d 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: 2026-10-07 01:13:23+00:00