StartDate: 2026-10-05 00:07:04+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 8a559f8002de1f78225dfef9456e62e913ba8fab CommitTime: 2026-10-04 21:17:57 +0200 CommitAuthor: Dynamics of Condensed Matter CommitSubject: Correct shared XC derivatives and numerical consistency (#6171) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=8a559f8002de1f78225dfef9456e62e913ba8fab 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 501.1MB 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 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 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 2/47 : 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 ---> 0da576d31d02 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 ---> 60d9d415df8e Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> a83309fd3b85 Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 0c16b5f0a639 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> a342d3bfadb6 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> fa972ed1ca5b Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 6474c7d06a26 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 2e5bec314392 Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 11708e250517 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 54be71149186 Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 000d269484b8 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> dba3da59c3ff Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 1ecd7ae07fa1 Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> ea734e67dd6c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 9941ca50805f Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 830da3525e7e Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> fc323d29e631 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> bb0f53655a9e Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 7347724e6837 Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> e61314206f31 Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> dd64dd0b3e80 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> e7b7967065ff Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 84d925871177 Step 34/47 : COPY ./src ./src ---> c8f76016f9ef Step 35/47 : COPY ./data ./data ---> 4bbadb514575 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 44ae1a10d33c Step 37/47 : COPY ./cmake ./cmake ---> 5227c40e3376 Step 38/47 : COPY ./CMakeLists.txt . ---> 5c3e0f94e846 Step 39/47 : COPY ./CMakePresets.json . ---> ab66ba1a40c2 Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 69d8541158bb Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 1cf27106c0b0 ==================== 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 - 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 - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - 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 (14.7s) -- Generating done (0.9s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 1cf27106c0b0 ---> 9d5976a86842 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 29ba1f0e19b1 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 014f5666d222 Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 633c85784ac5 Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 64e98d726b43 ============== 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 0.032 109.138 109.138 qs_mol_dyn_low 1 2.0 0.005 0.005 108.666 108.669 qs_forces 11 3.9 0.002 0.002 108.612 108.612 qs_energies 11 4.9 0.002 0.002 96.729 96.731 scf_env_do_scf 11 5.9 0.001 0.001 80.452 80.452 velocity_verlet 10 3.0 0.002 0.002 68.297 68.316 scf_env_do_scf_inner_loop 108 6.5 0.006 0.009 65.818 65.818 rebuild_ks_matrix 119 8.3 0.001 0.001 28.090 28.092 qs_ks_build_kohn_sham_matrix 119 9.3 0.026 0.026 28.089 28.091 dbcsr_multiply_generic 2319 12.5 0.162 0.163 27.058 27.095 qs_ks_update_qs_env 119 7.6 0.001 0.002 26.079 26.079 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.499 22.502 calculate_rho_elec 119 8.7 0.936 0.943 22.498 22.501 qs_scf_new_mos 108 7.5 0.001 0.001 22.409 22.427 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.408 22.426 ot_scf_mini 108 9.5 0.003 0.003 20.333 20.335 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 17.331 17.367 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.894 14.924 sum_up_and_integrate 119 10.3 0.005 0.005 14.684 14.703 integrate_v_rspace 119 11.3 0.372 0.377 14.580 14.598 init_scf_loop 11 6.9 0.001 0.001 14.570 14.570 multiply_cannon 2319 13.5 0.373 0.383 13.506 13.531 multiply_cannon_loop 2319 14.5 0.292 0.300 12.288 12.318 make_m2s 4638 13.5 0.050 0.051 11.757 11.824 ot_mini 108 10.5 0.001 0.001 11.801 11.803 make_images 4638 14.5 1.215 1.240 11.566 11.629 density_rs2pw 119 9.7 0.009 0.009 11.362 11.496 prepare_preconditioner 11 7.9 0.000 0.000 11.107 11.112 make_preconditioner 11 8.9 0.000 0.000 11.107 11.112 make_full_inverse_cholesky 11 9.9 0.002 0.002 10.030 10.308 grid_collocate_task_list 119 9.7 10.160 10.269 10.160 10.269 pw_gpu_r3dc1d_3d_ps 606 13.1 2.438 2.465 8.884 8.888 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.573 8.682 pw_gpu_c1dr3d_3d_ps 595 14.2 2.309 2.338 8.417 8.456 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.446 8.446 grid_integrate_task_list 119 12.3 7.457 7.479 7.457 7.479 qs_ot_get_derivative 108 11.5 0.002 0.002 7.272 7.272 init_scf_run 11 5.9 0.000 0.000 7.148 7.149 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.148 7.148 make_images_data 4638 15.5 0.062 0.064 6.847 6.847 potential_pw2rs 119 12.3 0.038 0.038 6.750 6.752 multiply_cannon_multrec 4638 15.5 2.079 2.127 6.660 6.668 hybrid_alltoall_any 4638 16.5 5.009 5.108 6.600 6.604 copy_dbcsr_to_fm 153 11.3 0.142 0.143 5.952 5.956 transfer_dbcsr_to_fm 11 10.9 0.034 0.041 5.530 5.538 dbcsr_to_fm_plan_create 11 12.9 4.468 4.569 5.169 5.181 mp_alltoall_z22v 1201 15.6 4.570 4.643 4.570 4.643 ot_diis_step 108 11.5 0.006 0.006 4.504 4.505 build_core_ppl_forces 11 5.9 4.314 4.401 4.314 4.401 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.333 4.334 dbcsr_mm_accdrv_process 9638 16.2 1.009 1.026 4.179 4.203 mp_waitall_1 65419 16.9 4.022 4.164 4.022 4.164 wfi_extrapolate 11 7.9 0.002 0.002 4.115 4.115 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.890 3.891 apply_single 119 13.6 0.001 0.001 3.890 3.891 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.723 3.778 qs_ot_get_p 119 10.4 0.001 0.001 3.712 3.714 calculate_dm_sparse 119 9.5 0.001 0.001 3.593 3.611 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.194 3.194 multiply_cannon_sync_h2d 4638 15.5 3.024 3.082 3.024 3.082 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.987 2.987 transfer_rs2pw 487 10.6 0.009 0.009 2.840 2.951 qs_create_task_list 11 7.9 0.000 0.000 2.805 2.856 generate_qs_task_list 11 8.9 1.291 1.292 2.805 2.856 yz_to_x 606 14.1 0.475 0.481 2.794 2.834 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.827 2.829 pw_poisson_solve 119 10.3 0.003 0.003 2.787 2.792 x_to_yz 595 15.2 0.512 0.518 2.763 2.784 calculate_first_density_matrix 1 7.0 0.000 0.000 2.553 2.553 jit_kernel_multiply 10 15.6 2.525 2.528 2.525 2.528 cp_fm_cholesky_invert 11 10.9 2.518 2.518 2.518 2.518 transfer_rs2pw_140 130 11.5 1.674 1.704 2.366 2.494 qs_ot_p2m_diag 50 11.0 0.093 0.095 2.411 2.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.354 2.354 pw_gpu_fg 606 14.1 2.231 2.234 2.231 2.234 dbcsr_special_finalize 6957 15.5 0.043 0.045 2.206 2.222 build_core_ppl 11 7.9 2.202 2.203 2.202 2.203 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=109.138, 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=77.474, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.16, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.457, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.009, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.57, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.468, 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 0.033 100.584 100.584 qs_mol_dyn_low 1 2.0 0.005 0.005 100.099 100.104 qs_forces 11 3.9 0.002 0.002 100.047 100.047 qs_energies 11 4.9 0.001 0.001 88.093 88.094 scf_env_do_scf 11 5.9 0.001 0.001 71.004 71.004 velocity_verlet 10 3.0 0.002 0.002 64.403 64.420 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 56.407 56.407 rebuild_ks_matrix 107 8.3 0.001 0.001 25.729 25.731 qs_ks_build_kohn_sham_matrix 107 9.3 0.023 0.023 25.728 25.731 dbcsr_multiply_generic 1999 12.5 0.143 0.143 24.310 24.348 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.566 23.567 qs_scf_new_mos 96 7.5 0.001 0.001 19.668 19.670 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.667 19.669 qs_rho_update_rho_low 107 7.7 0.001 0.001 18.147 18.161 calculate_rho_elec 107 8.7 0.841 0.846 18.146 18.160 ot_scf_mini 96 9.5 0.003 0.003 17.840 17.842 fft_wrap_pw1pw2 1081 11.6 0.021 0.022 15.774 15.796 init_scf_loop 11 6.9 0.001 0.001 14.532 14.533 sum_up_and_integrate 107 10.3 0.004 0.004 13.708 13.740 integrate_v_rspace 107 11.3 0.337 0.338 13.614 13.646 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.540 13.547 multiply_cannon 1999 13.5 0.327 0.334 12.211 12.228 multiply_cannon_loop 1999 14.5 0.252 0.255 11.198 11.206 prepare_preconditioner 11 7.9 0.000 0.000 11.099 11.108 make_preconditioner 11 8.9 0.000 0.000 11.099 11.108 make_m2s 3998 13.5 0.043 0.044 10.486 10.500 ot_mini 96 10.5 0.001 0.001 10.469 10.471 density_rs2pw 107 9.7 0.008 0.008 10.323 10.441 make_images 3998 14.5 1.089 1.094 10.315 10.329 make_full_inverse_cholesky 11 9.9 0.002 0.002 9.836 10.112 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.448 9.448 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.563 8.723 pw_gpu_r3dc1d_3d_ps 546 13.1 2.210 2.229 8.101 8.102 pw_gpu_c1dr3d_3d_ps 535 14.2 2.082 2.102 7.645 7.667 grid_integrate_task_list 107 12.3 7.194 7.225 7.194 7.225 grid_collocate_task_list 107 9.7 6.956 7.055 6.956 7.055 init_scf_run 11 5.9 0.000 0.000 6.957 6.958 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.957 6.957 qs_ot_get_derivative 96 11.5 0.002 0.002 6.521 6.523 multiply_cannon_multrec 3998 15.5 1.828 1.850 6.222 6.248 make_images_data 3998 15.5 0.054 0.054 6.084 6.094 potential_pw2rs 107 12.3 0.035 0.036 6.083 6.083 hybrid_alltoall_any 3998 16.5 4.508 4.516 5.866 5.876 copy_dbcsr_to_fm 147 11.2 0.142 0.143 5.727 5.730 transfer_dbcsr_to_fm 11 10.9 0.043 0.058 5.305 5.318 dbcsr_to_fm_plan_create 11 12.9 4.355 4.444 4.919 4.944 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.668 4.871 build_core_ppl_forces 11 5.9 4.294 4.408 4.294 4.408 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.318 4.379 mp_alltoall_z22v 1081 15.6 4.118 4.160 4.118 4.160 dbcsr_mm_accdrv_process 8494 16.1 0.798 0.962 4.036 4.041 wfi_extrapolate 11 7.9 0.001 0.002 3.966 3.966 ot_diis_step 96 11.5 0.005 0.005 3.925 3.925 qs_create_task_list 11 7.9 0.000 0.000 3.751 3.888 generate_qs_task_list 11 8.9 1.583 1.602 3.750 3.887 mp_waitall_1 56411 16.9 3.478 3.481 3.478 3.481 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.463 3.466 apply_single 107 13.6 0.001 0.001 3.463 3.466 calculate_dm_sparse 107 9.5 0.001 0.001 3.328 3.329 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.222 3.223 qs_ot_get_p 107 10.4 0.001 0.001 3.201 3.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.845 2.845 jit_kernel_multiply 12 15.8 2.660 2.831 2.660 2.831 transfer_rs2pw 439 10.6 0.008 0.008 2.575 2.751 multiply_cannon_sync_h2d 3998 15.5 2.711 2.729 2.711 2.729 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.657 2.660 yz_to_x 546 14.1 0.429 0.431 2.529 2.553 calculate_first_density_matrix 1 7.0 0.000 0.000 2.534 2.534 pw_poisson_solve 107 10.3 0.003 0.003 2.515 2.521 x_to_yz 535 15.2 0.463 0.464 2.481 2.495 cp_fm_cholesky_invert 11 10.9 2.489 2.489 2.489 2.489 dbcsr_complete_redistribute 306 12.1 0.806 0.829 2.092 2.360 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.353 2.357 transfer_rs2pw_140 118 11.5 1.510 1.536 2.158 2.347 build_core_ppl 11 7.9 2.192 2.248 2.192 2.248 build_overlap_matrix_low 22 6.9 2.052 2.064 2.152 2.165 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.864 2.142 build_kinetic_matrix_low 22 6.9 1.980 1.991 2.086 2.096 qs_ot_p2m_diag 44 11.0 0.080 0.081 2.084 2.085 pw_gpu_fg 546 14.1 2.055 2.065 2.055 2.065 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=100.584, 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=73.277, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.194, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.956, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.508, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=4.355, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.294, 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 0.047 0.050 250.176 250.176 qs_mol_dyn_low 1 2.0 0.005 0.006 249.357 249.360 qs_forces 11 3.9 0.002 0.002 249.298 249.299 qs_energies 11 4.9 0.002 0.002 215.374 215.376 velocity_verlet 10 3.0 0.002 0.002 196.975 196.996 scf_env_do_scf 11 5.9 0.001 0.002 192.647 192.648 scf_env_do_scf_inner_loop 106 6.8 0.008 0.012 165.909 165.909 rebuild_ks_matrix 117 8.5 0.001 0.001 123.566 123.570 qs_ks_build_kohn_sham_matrix 117 9.5 0.027 0.027 123.565 123.569 qs_ks_update_qs_env 120 7.8 0.001 0.001 109.779 109.785 fft_wrap_pw1pw2 2000 12.9 0.049 0.050 72.134 72.138 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 68.372 68.399 qs_vxc_create 117 10.5 0.003 0.003 63.566 63.567 xc_vxc_pw_create 117 11.5 1.598 1.619 63.563 63.564 qs_rho_update_rho_low 117 7.9 0.001 0.001 62.573 62.583 calculate_rho_elec 117 8.9 1.351 1.352 62.572 62.582 sum_up_and_integrate 117 10.5 0.005 0.005 45.066 45.108 integrate_v_rspace 117 11.5 0.232 0.234 44.859 44.902 grid_collocate_task_list 117 9.9 41.958 42.079 41.958 42.079 xc_pw_derive 702 13.5 0.010 0.011 40.116 40.129 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.034 11.055 38.591 38.622 xc_rho_set_and_dset_create 117 12.5 0.957 0.958 34.846 34.856 pw_gpu_r3dc1d_3d_ps 947 14.5 9.982 10.027 33.481 33.509 grid_integrate_task_list 117 12.5 33.217 33.264 33.217 33.264 xc_pw_divergence 117 12.5 0.006 0.006 26.703 26.704 init_scf_loop 14 6.8 0.001 0.001 26.688 26.688 mp_alltoall_z22v 2000 16.9 19.966 20.102 19.966 20.102 density_rs2pw 117 9.9 0.009 0.010 19.233 19.356 dbcsr_multiply_generic 2077 12.5 0.158 0.158 19.277 19.321 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 19.047 19.284 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.628 14.628 qs_scf_new_mos 106 7.8 0.001 0.001 14.371 14.373 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.370 14.372 x_to_yz 1053 16.2 2.593 2.601 13.150 13.176 xc_functional_eval 117 13.5 0.002 0.002 13.036 13.043 pbe_lda_eval 117 14.5 13.034 13.041 13.034 13.041 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.981 12.982 ot_scf_mini 106 9.8 0.003 0.003 12.881 12.887 potential_pw2rs 117 12.5 0.061 0.061 11.410 11.417 prepare_preconditioner 14 7.8 0.000 0.000 11.359 11.359 make_preconditioner 14 8.8 0.000 0.000 11.359 11.359 yz_to_x 947 15.5 1.840 1.843 11.249 11.353 build_core_ppl_forces 11 5.9 9.615 9.799 9.615 9.799 multiply_cannon 2077 13.5 0.339 0.342 9.597 9.601 init_scf_run 11 5.9 0.000 0.000 9.234 9.235 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.234 9.234 multiply_cannon_loop 2077 14.5 0.267 0.269 8.496 8.504 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.355 8.473 pw_gpu_sf 1053 16.2 8.457 8.467 8.457 8.467 make_m2s 4154 13.5 0.047 0.048 8.059 8.064 ot_mini 106 10.8 0.001 0.001 7.883 7.888 make_images 4154 14.5 1.058 1.063 7.865 7.871 pw_gpu_fg 947 15.5 7.593 7.651 7.593 7.651 wfi_extrapolate 11 7.9 0.002 0.002 7.135 7.135 make_full_inverse_cholesky 14 9.8 0.000 0.000 6.079 6.241 build_overlap_matrix_low 22 6.9 6.086 6.123 6.177 6.214 build_kinetic_matrix_low 22 6.9 5.890 5.898 5.984 5.991 pw_gpu_ffc 1053 16.2 5.930 5.936 5.930 5.936 transfer_rs2pw 479 10.8 0.010 0.010 4.791 5.043 qs_ot_get_derivative 106 11.8 0.002 0.002 4.959 4.964 pw_poisson_solve 117 10.5 0.003 0.003 4.910 4.911 make_full_single_inverse 14 9.8 0.002 0.002 4.656 4.657 pw_gpu_cff 947 15.5 4.591 4.621 4.591 4.621 multiply_cannon_multrec 4154 15.5 1.774 1.780 4.508 4.518 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.192 4.331 transfer_rs2pw_200 128 11.7 2.823 2.840 4.019 4.272 make_images_data 4154 15.5 0.061 0.062 4.204 4.211 pw_derive 1053 13.8 4.167 4.170 4.167 4.170 hybrid_alltoall_any 4154 16.5 2.905 2.923 3.956 3.962 build_core_ppl 11 7.9 3.784 3.889 3.784 3.889 copy_dbcsr_to_fm 143 10.8 0.092 0.092 3.803 3.808 mp_waitall_1 58635 17.0 3.687 3.702 3.687 3.702 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 3.416 3.416 transfer_pw2rs 479 13.4 0.007 0.007 3.290 3.297 dbcsr_to_fm_plan_create 14 12.8 2.903 2.953 3.223 3.224 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.945 2.945 ot_diis_step 106 11.8 0.006 0.006 2.903 2.903 dbcsr_sym_matrix_vector_mult 1269 12.5 0.041 0.041 2.898 2.899 pw_copy 1755 13.0 2.766 2.767 2.766 2.767 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.719 2.749 gev_build_subspace 23 11.5 0.012 0.013 2.721 2.721 qs_create_task_list 11 7.9 0.000 0.000 2.696 2.714 generate_qs_task_list 11 8.9 1.523 1.531 2.696 2.714 transfer_pw2rs_200 128 14.1 1.672 1.701 2.636 2.644 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.470 2.475 2.477 2.481 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.460 2.463 apply_single 120 13.8 0.001 0.001 2.459 2.462 dbcsr_mm_accdrv_process 9444 16.2 0.872 0.888 2.448 2.455 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.289 2.292 calculate_dm_sparse 117 9.7 0.001 0.001 2.255 2.259 pw_poisson_set 118 11.5 0.005 0.005 2.183 2.184 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.988 1.990 pw_integral_ab_c1d_c1d_gs 117 11.5 1.926 1.929 1.954 1.954 qs_ot_get_p 120 10.5 0.001 0.001 1.815 1.817 multiply_cannon_sync_h2d 4154 15.5 1.743 1.809 1.743 1.809 mp_sendrecv_dv 479 12.8 1.441 1.677 1.441 1.677 pw_axpy 1170 12.0 1.640 1.645 1.640 1.645 dbcsr_special_finalize 6231 15.5 0.038 0.039 1.633 1.635 dbcsr_complete_redistribute 309 11.8 0.582 0.590 1.444 1.602 calculate_rho_core 11 7.9 0.180 0.181 1.439 1.558 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.538 1.539 dbcsr_merge_single_wm 4154 16.5 0.144 0.147 1.510 1.510 cp_fm_cholesky_invert 14 10.8 1.509 1.509 1.509 1.509 multiply_cannon_metrocomm1 4154 15.5 0.014 0.014 1.350 1.426 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.233 1.395 dbcsr_dot 1125 12.2 1.260 1.264 1.343 1.345 calculate_first_density_matrix 1 7.0 0.000 0.000 1.261 1.261 dbcsr_sort_data 4154 17.5 1.055 1.057 1.055 1.057 jit_kernel_multiply 10 15.0 1.024 1.046 1.024 1.046 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.015 1.017 build_core_ppnl_forces 11 5.9 0.868 0.883 0.868 0.883 dbcsr_copy 7924 13.4 0.214 0.216 0.875 0.881 qs_ot_p2m_diag 19 11.0 0.039 0.039 0.861 0.861 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.859 0.859 grid_create_task_list 11 9.9 0.808 0.843 0.808 0.843 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.840 0.842 calculate_ptrace_kp 234 9.5 0.001 0.001 0.839 0.841 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.624 0.787 mp_sum_d 3821 11.6 0.548 0.782 0.548 0.782 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.731 0.731 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.724 0.730 qs_init_subsys 1 2.0 0.001 0.001 0.722 0.722 qs_env_setup 1 3.0 0.000 0.000 0.713 0.714 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.712 0.714 pw_env_rebuild 1 5.0 0.000 0.000 0.712 0.714 cp_fm_cholesky_decompose 28 10.5 0.709 0.709 0.709 0.709 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.699 0.699 cp_fm_diag_elpa_base 19 14.0 0.688 0.690 0.698 0.698 make_images_pack 4154 15.5 0.674 0.678 0.689 0.693 pw_grid_setup 4 6.0 0.000 0.000 0.684 0.686 pw_grid_setup_internal 4 7.0 0.007 0.008 0.673 0.674 dbcsr_finalize 4569 14.0 0.065 0.066 0.668 0.670 cp_fm_uplo_to_full 47 13.4 0.480 0.647 0.480 0.647 dbcsr_copy_into_existing 22 7.9 0.598 0.605 0.599 0.605 transfer_rs2pw_70 117 11.9 0.409 0.409 0.600 0.602 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.577 0.579 acc_transpose_blocks 4154 15.5 0.025 0.025 0.569 0.575 dbcsr_merge_all 4154 15.2 0.186 0.188 0.566 0.568 make_basis_sm 14 9.3 0.001 0.001 0.563 0.564 dbcsr_mm_accdrv_process_sort 9444 17.2 0.552 0.554 0.552 0.554 pw_zero 585 13.0 0.548 0.550 0.548 0.550 pw_grid_sort 4 8.0 0.405 0.405 0.545 0.546 calculate_ecore_overlap 22 5.9 0.002 0.002 0.313 0.532 transfer_pw2rs_70 117 14.5 0.326 0.326 0.507 0.507 mp_alltoall_d11v 1526 13.9 0.501 0.506 0.501 0.506 dbcsr_sort_indices 10944 16.6 0.471 0.472 0.471 0.472 parallel_gemm_fm_cosma 96 8.9 0.432 0.434 0.432 0.434 ot_scf_init 14 7.8 0.002 0.002 0.417 0.418 compute_matrix_w 11 5.9 0.000 0.000 0.416 0.416 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.416 0.416 reorthogonalize_vectors 10 9.0 0.000 0.000 0.399 0.400 mp_sum_l 6260 13.5 0.353 0.399 0.353 0.399 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.241 0.243 0.368 0.370 integrate_v_core_rspace 11 7.9 0.073 0.073 0.357 0.366 mp_alltoall_i22 504 14.0 0.213 0.365 0.213 0.365 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.362 0.364 distribute_tasks 11 9.9 0.347 0.348 0.347 0.348 dbcsr_add_d 1879 13.1 0.003 0.004 0.343 0.343 dbcsr_add_anytype 1879 14.1 0.180 0.181 0.340 0.340 pw_scale 468 12.0 0.312 0.315 0.312 0.315 setup_rec_index_2d 4154 14.5 0.305 0.308 0.305 0.308 multiply_cannon_multrec_finali 2077 16.5 0.005 0.006 0.286 0.289 dbcsr_mm_multrec_finalize 2077 17.5 0.024 0.024 0.281 0.284 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.270 0.276 dbcsr_make_untransposed_blocks 2537 13.5 0.258 0.258 0.271 0.271 mp_alltoall_i 14 13.8 0.213 0.264 0.213 0.264 acc_transpose_blocks_kernels 4154 16.5 0.055 0.056 0.260 0.263 acc_transpose_blocks_sync 12462 16.5 0.257 0.260 0.257 0.260 pw_multiply_with 117 11.5 0.260 0.260 0.260 0.260 dbcsr_mm_sched_finalize 2077 18.5 0.252 0.255 0.257 0.260 build_core_ppnl 11 7.9 0.257 0.257 0.257 0.257 dbcsr_create_new 23123 14.8 0.117 0.118 0.249 0.251 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=250.176, 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=130.96699999999998, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=41.958, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.217, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.966, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=13.034, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.034, 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 0.276 0.281 949.702 949.702 qs_mol_dyn_low 1 2.0 0.004 0.005 947.100 947.103 qs_forces 11 3.9 0.003 0.003 947.044 947.045 qs_energies 11 4.9 0.002 0.002 851.101 851.102 scf_env_do_scf 11 5.9 0.001 0.002 810.324 810.325 velocity_verlet 10 3.0 0.002 0.002 753.413 753.432 scf_env_do_scf_inner_loop 106 6.8 0.007 0.009 726.940 726.940 rebuild_ks_matrix 117 8.5 0.001 0.001 651.182 651.183 qs_ks_build_kohn_sham_matrix 117 9.5 0.029 0.029 651.181 651.183 qs_ks_update_qs_env 119 7.8 0.001 0.001 571.330 571.334 fft_wrap_pw1pw2 3053 12.6 0.074 0.075 455.879 457.268 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 437.369 438.782 qs_vxc_create 117 10.5 0.003 0.003 403.040 403.052 xc_vxc_pw_create 117 11.5 5.104 5.116 403.037 403.050 xc_rho_set_and_dset_create 117 12.5 6.448 6.458 267.228 268.404 qs_rho_update_rho_low 117 7.9 0.001 0.001 235.600 235.602 calculate_rho_elec 234 8.9 7.487 7.499 235.598 235.601 pw_gpu_r3dc1d_3d_ps 1532 14.1 131.615 131.951 227.677 228.984 pw_gpu_c1dr3d_3d_ps 1521 15.1 129.711 130.018 228.108 228.191 xc_pw_derive 702 13.5 0.013 0.013 195.920 197.003 sum_up_and_integrate 117 10.5 0.008 0.008 191.981 192.463 integrate_v_rspace 234 11.5 0.460 0.461 191.081 191.570 density_rs2pw 234 9.9 0.022 0.023 173.550 174.007 xc_functional_eval 234 13.5 0.004 0.004 159.169 160.331 libxc_spin_unpolarized_eval 234 14.5 158.704 159.866 159.165 160.326 xc_pw_divergence 117 12.5 0.007 0.007 129.213 130.342 potential_pw2rs 234 12.5 0.297 0.300 102.767 103.030 grid_integrate_task_list 234 12.5 87.853 88.605 87.853 88.605 init_scf_loop 13 6.8 0.001 0.001 83.333 83.334 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 80.674 80.676 mp_alltoall_z22v 3053 16.6 77.564 78.071 77.564 78.071 grid_collocate_task_list 234 9.9 54.394 54.797 54.394 54.797 yz_to_x 1532 15.1 7.918 7.968 47.903 48.833 x_to_yz 1521 16.1 9.474 9.490 47.053 47.411 transfer_rs2pw 947 10.9 0.021 0.021 37.855 38.311 transfer_rs2pw_400 245 11.8 27.162 27.302 33.036 33.512 pw_gpu_sf 1521 16.1 31.266 31.337 31.266 31.337 transfer_pw2rs 947 13.5 0.016 0.017 31.030 31.037 pw_gpu_fg 1532 15.1 30.604 30.607 30.604 30.607 transfer_pw2rs_400 245 14.3 22.106 22.161 27.597 27.599 init_scf_run 11 5.9 0.000 0.000 25.615 25.615 scf_env_initial_rho_setup 11 6.9 0.000 0.001 25.614 25.615 wfi_extrapolate 11 7.9 0.002 0.002 21.800 21.800 dbcsr_multiply_generic 2139 12.6 0.157 0.160 19.816 20.305 pw_gpu_ffc 1521 16.1 20.049 20.111 20.049 20.111 pw_poisson_solve 117 10.5 0.004 0.004 18.214 18.220 pw_gpu_cff 1532 15.1 17.392 17.430 17.392 17.430 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 15.092 15.258 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.650 14.650 fft_wrap_pw1pw2_140 468 13.2 0.003 0.003 14.579 14.594 qs_scf_new_mos 106 7.8 0.001 0.001 14.519 14.522 qs_scf_loop_do_ot 106 8.8 0.001 0.001 14.518 14.521 ot_scf_mini 106 9.8 0.003 0.003 13.021 13.026 pw_derive 1053 13.8 12.552 12.582 12.552 12.582 prepare_preconditioner 13 7.8 0.000 0.000 10.726 10.728 make_preconditioner 13 8.8 0.000 0.000 10.726 10.728 multiply_cannon 2139 13.6 0.342 0.343 9.732 9.753 pw_copy 2223 13.1 9.336 9.339 9.336 9.339 mp_waitall_1 60839 17.0 9.195 9.275 9.195 9.275 pw_integral_ab_c1d_c1d_gs 117 11.5 8.747 8.810 8.949 8.950 multiply_cannon_loop 2139 14.6 0.269 0.271 8.626 8.644 make_m2s 4278 13.6 0.048 0.049 7.948 7.948 ot_mini 106 10.8 0.001 0.001 7.907 7.909 make_images 4278 14.6 1.066 1.073 7.754 7.756 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.494 7.527 mp_sendrecv_dv 947 12.9 7.171 7.483 7.171 7.483 build_core_ppl_forces 11 5.9 6.967 7.114 6.967 7.114 pw_poisson_set 118 11.5 0.007 0.007 6.899 6.904 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 6.779 6.840 pw_axpy 1638 11.7 6.145 6.174 6.145 6.174 make_full_inverse_cholesky 13 9.8 0.000 0.000 5.699 5.847 calculate_rho_core 11 7.9 0.483 0.485 5.244 5.302 build_overlap_matrix_low 22 6.9 5.213 5.215 5.295 5.298 build_kinetic_matrix_low 22 6.9 5.036 5.061 5.126 5.150 qs_ot_get_derivative 106 11.8 0.002 0.002 5.002 5.006 multiply_cannon_multrec 4278 15.6 1.843 1.846 4.609 4.616 make_full_single_inverse 13 9.8 0.002 0.002 4.378 4.379 make_images_data 4278 15.6 0.060 0.061 4.111 4.115 transfer_rs2pw_140 234 11.9 3.026 3.030 4.068 4.073 hybrid_alltoall_any 4278 16.6 2.838 2.840 3.866 3.872 copy_dbcsr_to_fm 138 10.8 0.083 0.084 3.602 3.605 transfer_dbcsr_to_fm 13 10.8 0.006 0.010 3.230 3.234 dbcsr_to_fm_plan_create 13 12.8 2.678 2.824 3.030 3.031 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.939 2.948 build_core_ppl 11 7.9 2.849 2.900 2.849 2.900 ot_diis_step 106 11.8 0.006 0.006 2.882 2.882 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.776 2.777 transfer_pw2rs_140 234 14.5 1.755 1.757 2.766 2.771 dbcsr_sym_matrix_vector_mult 1206 12.5 0.038 0.038 2.733 2.735 gev_build_subspace 22 11.5 0.011 0.012 2.566 2.566 dbcsr_mm_accdrv_process 9536 16.3 0.633 0.671 2.487 2.493 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.421 2.424 apply_single 119 13.8 0.001 0.001 2.420 2.424 qs_ot_get_derivative_taylor 89 12.9 0.004 0.005 2.381 2.383 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.326 2.335 2.332 2.341 calculate_dm_sparse 117 9.7 0.001 0.001 2.285 2.285 qs_init_subsys 1 2.0 0.001 0.001 2.226 2.226 pw_zero 702 12.6 2.209 2.221 2.209 2.221 qs_env_setup 1 3.0 0.000 0.000 2.217 2.218 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.216 2.218 pw_env_rebuild 1 5.0 0.000 0.000 2.216 2.217 pw_grid_setup 4 6.0 0.000 0.000 2.147 2.148 pw_grid_setup_internal 4 7.0 0.021 0.022 2.113 2.114 qs_create_task_list 11 7.9 0.000 0.000 2.000 2.026 generate_qs_task_list 11 8.9 1.012 1.015 2.000 2.026 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.970 1.971 qs_ot_get_p 119 10.6 0.001 0.001 1.901 1.906 multiply_cannon_sync_h2d 4278 15.6 1.767 1.802 1.767 1.802 pw_grid_sort 4 8.0 1.292 1.299 1.748 1.758 dbcsr_special_finalize 6417 15.6 0.038 0.039 1.608 1.610 dbcsr_complete_redistribute 299 11.7 0.593 0.608 1.444 1.587 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.532 1.533 dbcsr_merge_single_wm 4278 16.6 0.143 0.144 1.484 1.484 integrate_v_core_rspace 11 7.9 0.165 0.165 1.427 1.428 cp_fm_cholesky_invert 13 10.8 1.390 1.390 1.390 1.390 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.236 1.383 multiply_cannon_metrocomm1 4278 15.6 0.013 0.013 1.347 1.362 mp_sum_l 6446 13.6 0.876 1.336 0.876 1.336 jit_kernel_multiply 12 15.1 1.297 1.332 1.297 1.332 dbcsr_dot 1134 12.2 1.244 1.250 1.323 1.330 calculate_first_density_matrix 1 7.0 0.000 0.000 1.288 1.288 mp_sum_d 3883 11.6 1.132 1.206 1.132 1.206 pw_scale 585 11.9 1.170 1.174 1.170 1.174 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.041 1.042 dbcsr_sort_data 4278 17.6 1.033 1.033 1.033 1.033 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=949.702, 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=364.255, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_spin_unpolarized_eval", label="libxc_spin_unpolarized_eval", y=158.704, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=131.615, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=129.711, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=87.853, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=77.564, 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 0.028 92.504 92.504 qs_energies 1 2.0 0.001 0.001 90.993 90.993 scf_env_do_scf 1 3.0 0.000 0.000 89.912 89.912 scf_env_do_scf_inner_loop 10 4.0 0.005 0.005 89.912 89.912 qs_scf_new_mos_kp 10 5.0 0.000 0.000 87.354 87.419 do_general_diag_kp 10 6.0 35.755 35.761 87.354 87.419 cp_cfm_geeig_local 15029 7.0 32.421 32.439 32.421 32.439 kpoint_density_transform 10 7.0 0.014 0.015 17.699 17.704 kpoint_density_transform_regul 10 8.0 0.162 0.168 17.675 17.675 kp_density_fft 10 9.0 2.084 2.115 13.964 13.965 k_grid_to_cell_fft 910 10.0 2.803 2.830 9.824 9.900 fft3d_s 28881 11.0 6.994 7.098 7.021 7.125 mp_alltoall_z11v 910 10.0 2.056 2.162 2.056 2.162 qs_ks_update_qs_env 10 5.0 0.000 0.000 1.873 1.939 copy_fm_to_dbcsr 8860 9.0 0.053 0.054 1.850 1.869 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="ZnO", label="ZnO", y=92.504, 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=12.447000000000003, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="do_general_diag_kp", label="do_general_diag_kp", y=35.755, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="cp_cfm_geeig_local", label="cp_cfm_geeig_local", y=32.421, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="fft3d_s", label="fft3d_s", y=6.994, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="k_grid_to_cell_fft", label="k_grid_to_cell_fft", y=2.803, yerr=0.0 PlotPoint: plot="ZnO_timings_6cpu_1gpu", name="kp_density_fft", label="kp_density_fft", y=2.084, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.024 107.506 107.506 qs_energies 1 2.0 0.000 0.000 107.143 107.144 mp2_main 1 3.0 0.000 0.000 99.968 99.970 mp2_gpw_main 1 4.0 0.000 0.000 98.165 98.167 rpa_ri_compute_en 1 5.0 0.000 0.000 90.594 90.596 rpa_num_int 1 6.0 0.001 0.001 90.585 90.587 dbt_total 2336 9.6 0.022 0.022 72.120 72.121 compute_mat_P_omega 1 7.0 0.002 0.002 72.084 72.085 compute_mat_P_omega_contract 10 8.0 5.710 5.730 71.756 71.768 dbt_contract 787 11.0 0.049 0.050 47.253 47.256 dbt_tas_total 1149 12.2 0.147 0.150 36.524 36.524 dbt_tas_multiply 807 12.1 0.003 0.003 35.795 35.797 dbt_tas_dbm 807 14.1 0.006 0.007 27.988 27.989 dbm_multiply 807 16.1 26.760 27.255 26.760 27.255 dbt_copy 1107 10.7 0.067 0.069 25.248 25.483 compute_mat_P_omega_calc_M_occ 250 9.0 5.703 5.748 25.186 25.186 dbt_tas_mm_1N 524 15.1 0.003 0.003 18.236 18.799 dbt_reshape 594 11.8 6.918 7.150 16.830 16.967 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.636 15.636 compute_QP_energies 1 7.0 0.000 0.000 12.679 12.679 compute_self_energy_cubic_gw 1 8.0 0.133 0.134 12.679 12.679 dbt_tas_reserve_blocks_index 3266 14.3 0.720 0.727 10.748 11.023 dbm_reserve_blocks 3634 15.3 10.320 10.590 10.320 10.590 dbt_crop 1042 12.0 7.009 7.103 9.340 9.479 dbt_reserve_blocks_index 2347 13.0 0.352 0.354 8.861 9.126 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.965 8.966 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.012 8.660 8.945 mp_waitall_2 2656 15.9 7.999 8.026 7.999 8.026 dbt_tas_mm_2 251 15.0 0.003 0.003 7.626 7.626 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.560 7.560 dbt_communicate_buffer 594 12.8 0.013 0.013 7.279 7.313 scf_env_do_scf 1 3.0 0.000 0.000 6.593 6.593 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.593 6.593 contract_cubic_gw 21 9.0 0.000 0.000 6.006 6.006 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.775 5.775 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.610 5.612 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.747 4.789 dbt_tas_copy 511 11.5 2.632 2.668 4.694 4.742 multiply_cannon 30 9.1 0.005 0.005 4.546 4.586 multiply_cannon_loop 30 10.1 0.005 0.005 4.490 4.530 multiply_cannon_multrec 60 11.1 0.253 0.259 3.906 3.906 qs_scf_new_mos 17 5.0 0.001 0.001 3.621 3.651 mp_sync 8688 11.6 2.601 3.448 2.601 3.448 dbcsr_mm_accdrv_process 328 12.3 0.023 0.023 3.361 3.366 jit_kernel_multiply 17 11.6 3.331 3.337 3.331 3.337 get_2c_integrals 1 6.0 0.000 0.000 2.888 2.888 trace_sigma_gw 21 9.0 0.390 0.404 2.873 2.873 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.235 0.238 2.450 2.607 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.556 2.562 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 2.441 2.442 convert_to_new_pgrid 2421 14.1 0.036 0.037 2.416 2.417 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.410 2.411 rebuild_ks_matrix 17 6.0 0.000 0.000 2.403 2.403 dbm_copy 1614 15.1 2.379 2.380 2.379 2.380 build_3c_integrals 5 6.0 1.552 1.587 2.212 2.368 dbt_split_copyback 70 10.6 0.971 0.992 2.327 2.356 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=107.506, 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=48.5, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.76, 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=7.999, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.009, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.918, 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 0.026 0.028 210.603 210.603 qs_forces 1 2.0 0.000 0.000 210.114 210.114 rebuild_ks_matrix 7 6.6 0.000 0.000 205.818 205.819 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 205.818 205.819 hfx_ks_matrix 7 8.6 0.000 0.000 201.912 201.912 dbt_total 849 11.0 0.009 0.009 148.245 148.245 hfx_ri_update_ks 7 9.6 0.000 0.000 112.175 112.175 hfx_ri_update_ks_Pmat 7 10.6 24.169 24.356 112.169 112.169 qs_energies 1 3.0 0.000 0.000 106.901 106.901 scf_env_do_scf 1 4.0 0.000 0.000 104.854 104.854 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 103.173 103.173 qs_ks_update_qs_env 8 6.0 0.000 0.000 102.652 102.653 hfx_ri_update_forces 1 7.0 1.203 1.218 89.735 89.736 dbt_contract 207 12.4 0.051 0.051 84.423 84.423 dbt_tas_total 369 13.4 0.080 0.081 69.742 69.742 dbt_tas_multiply 216 13.5 0.001 0.001 66.639 66.639 dbt_copy 423 11.8 0.046 0.047 58.539 59.474 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 55.289 55.289 hfx_ri_forces_Pmat_3c 1 8.0 4.207 4.285 52.250 52.351 dbt_tas_dbm 216 15.5 0.002 0.002 51.871 51.871 init_scf_loop 2 5.0 0.000 0.000 49.564 49.564 dbm_multiply 216 17.5 48.771 48.896 48.771 48.896 dbt_reshape 175 13.2 19.399 19.567 44.768 45.145 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.670 30.670 precalc_derivatives 1 8.0 2.127 2.136 30.583 30.583 mp_waitall_2 1022 16.5 23.625 23.740 23.625 23.740 dbt_tas_mm_2 91 16.5 0.001 0.001 21.214 21.214 dbt_communicate_buffer 175 14.2 0.005 0.005 19.327 19.380 dbt_tas_reserve_blocks_index 1323 15.4 1.912 1.925 18.358 18.828 dbt_crop 372 13.7 13.826 13.838 17.703 17.775 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 17.578 17.578 dbm_reserve_blocks 1491 16.3 17.110 17.572 17.110 17.572 dbt_tas_mm_3T 77 17.1 0.000 0.001 16.125 16.424 build_3c_derivatives 3 9.0 2.586 2.603 16.096 16.098 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 16.088 16.088 dbt_reserve_blocks_index 889 14.5 0.703 0.717 15.199 15.336 dbt_reserve_blocks_index_array 859 13.5 0.007 0.008 14.908 15.038 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.682 14.682 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.912 12.156 dbt_tas_copy 248 12.5 4.328 4.520 7.945 8.499 mp_sync 2901 12.8 7.151 8.459 7.151 8.459 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.674 5.674 dbt_tas_replicate 168 15.1 2.525 2.534 5.498 5.510 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.894 4.903 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.845 1.850 4.707 4.712 dbt_tas_communicate_buffer 336 16.2 0.006 0.006 4.318 4.381 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=210.603, 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=77.529, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=48.771, 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=24.169, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=23.625, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=19.399, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=17.11, 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 0.014 108.701 108.701 qs_energies 1 2.0 0.000 0.000 108.486 108.486 mp2_main 1 3.0 0.000 0.000 99.452 99.452 mp2_gpw_main 1 4.0 0.001 0.001 98.866 98.867 mp2_ri_gpw_compute_in 1 5.0 0.584 0.587 53.203 53.211 mp2_ri_gpw_compute_en 1 5.0 0.102 0.105 45.591 45.602 mp2_ri_gpw_compute_in_loop 1 6.0 0.015 0.016 44.624 44.637 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.092 13.171 42.736 42.737 dbcsr_multiply_generic 2666 8.0 0.173 0.175 23.802 23.847 ao_to_mo_and_store_B_mult_1 1328 7.0 0.016 0.016 22.799 22.843 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.788 0.788 16.608 16.644 mp2_eri_3c_integrate_gpw 1328 7.0 0.020 0.021 16.287 16.328 local_gemm 1040 8.0 15.820 15.856 15.820 15.856 make_m2s 5332 9.0 0.064 0.065 13.547 13.558 make_images 5332 10.0 2.322 2.343 13.347 13.359 multiply_cannon 2666 9.0 0.439 0.442 9.525 9.561 make_images_data 5332 11.0 0.077 0.078 9.231 9.257 hybrid_alltoall_any 5332 12.0 9.013 9.042 9.042 9.069 multiply_cannon_loop 2666 10.0 0.212 0.215 8.309 8.345 scf_env_do_scf 1 3.0 0.000 0.000 8.027 8.028 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 8.027 8.028 get_2c_integrals 1 6.0 0.005 0.005 7.990 7.992 integrate_v_rspace 1338 8.0 1.097 1.110 7.880 7.894 fft_wrap_pw1pw2 26668 10.4 0.145 0.153 7.603 7.648 compute_2c_integrals 1 7.0 0.008 0.008 7.379 7.382 collocate_function 1328 8.0 5.333 5.385 7.200 7.225 compute_2c_integrals_loop_lm 1 8.0 0.024 0.024 7.158 7.195 mp2_eri_2c_integrate_gpw 1 9.0 2.217 2.229 7.135 7.171 mp2_ri_gpw_compute_en_comm 221 7.0 1.126 1.150 6.254 6.377 qs_scf_new_mos 10 5.0 0.000 0.000 6.329 6.333 mp2_ri_gpw_compute_en_ener 1040 7.0 5.587 5.591 5.587 5.591 grid_integrate_task_list 1338 9.0 5.403 5.406 5.403 5.406 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.733 3.754 5.277 5.295 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.022 4.277 4.301 multiply_cannon_multrec 2676 11.0 1.970 2.014 4.235 4.278 mp_sendrecv_dm3 442 8.0 3.991 4.090 3.991 4.090 pw_gpu_r3dc1d_3d 13282 12.2 3.650 3.705 3.650 3.705 copy_dbcsr_to_fm 1351 8.0 0.096 0.097 3.612 3.613 eigensolver 11 5.8 0.002 0.002 3.515 3.518 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.787 2.787 cp_fm_diag_elpa_base 11 7.8 2.696 2.715 2.785 2.786 potential_pw2rs 2666 10.0 0.106 0.106 2.768 2.773 pw_gpu_c1dr3d_3d 13280 12.7 2.666 2.684 2.666 2.684 replicate_iaK_2intgroup 1 6.0 2.274 2.304 2.416 2.446 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.343 2.356 collocate_single_gaussian 1328 10.0 0.102 0.103 2.322 2.347 fill_local_i_aL 884 7.5 2.333 2.344 2.333 2.344 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.005 2.231 2.235 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=108.701, 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=59.785999999999994, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.82, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.092, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=9.013, 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=5.587, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.403, 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 0.108 0.110 203.090 203.090 qs_energies 1 2.0 0.000 0.000 201.860 201.860 scf_env_do_scf 1 3.0 0.000 0.000 186.844 186.844 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 186.844 186.844 qs_ks_update_qs_env 15 5.0 0.000 0.000 86.836 86.901 rebuild_ks_matrix 15 6.0 0.000 0.000 86.623 86.687 qs_ks_build_kohn_sham_matrix 15 7.0 0.004 0.004 86.623 86.687 qs_scf_new_mos 15 5.0 0.167 0.169 67.255 67.323 fft_wrap_pw1pw2 1071 10.6 0.028 0.028 56.240 56.262 eigensolver 15 6.0 0.002 0.002 47.444 47.520 qs_vxc_create 15 8.0 0.177 0.177 42.854 42.854 sum_up_and_integrate 15 8.0 0.001 0.001 42.165 42.228 integrate_v_rspace 15 9.0 0.049 0.049 42.139 42.201 grid_integrate_task_list 15 10.0 34.193 34.258 34.193 34.258 qs_rho_update_rho_low 16 5.0 0.000 0.000 30.152 30.154 calculate_rho_elec 16 6.0 0.197 0.197 30.152 30.154 cp_fm_diag_elpa 15 7.0 0.000 0.000 28.949 28.955 cp_fm_diag_elpa_base 15 8.0 27.117 27.685 28.943 28.944 pw_gpu_r3dc1d_3d_ps 516 12.6 6.498 6.550 28.223 28.234 pw_gpu_c1dr3d_3d_ps 555 12.7 5.738 5.742 27.983 27.993 fft_wrap_pw1pw2_150 735 11.9 0.005 0.005 27.949 27.963 calculate_vxc_nlvdw 15 9.0 1.132 1.133 27.674 27.674 grid_collocate_task_list 16 7.0 17.372 17.404 17.372 17.404 cp_fm_cholesky_restore 45 7.0 16.570 17.305 16.570 17.305 copy_dbcsr_to_fm 16 5.9 0.503 0.519 17.061 17.138 dbcsr_to_fm_plan_create 16 6.9 14.954 15.622 16.143 16.213 fft_wrap_pw1pw2_200 212 11.3 0.001 0.001 15.082 15.109 density_rs2pw 16 7.0 0.002 0.002 12.577 12.608 vdW_theta_forward 15 10.0 0.620 0.624 12.470 12.475 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.854 10.854 vdW_theta_inverse 15 10.0 0.417 0.419 9.937 9.939 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.419 9.482 pw_gpu_ffc 555 13.7 9.346 9.376 9.346 9.376 mp_alltoall_z22v 1071 14.6 9.248 9.361 9.248 9.361 pw_gpu_cff 516 13.6 9.218 9.240 9.218 9.240 xc_vxc_pw_create 15 9.0 0.195 0.196 8.016 8.018 potential_pw2rs 15 10.0 0.007 0.007 7.897 7.899 pw_gpu_fg 516 13.6 7.081 7.091 7.081 7.091 pw_gpu_sf 555 13.7 7.010 7.020 7.010 7.020 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.989 5.995 x_to_yz 555 13.7 1.035 1.042 5.855 5.881 yz_to_x 516 13.6 0.937 0.941 5.366 5.442 build_core_ppnl 1 5.0 5.230 5.258 5.230 5.258 prepare_nlvdw_density 15 9.0 0.072 0.073 5.252 5.255 xc_pw_derive 90 11.0 0.001 0.001 5.085 5.089 cp_fm_uplo_to_full 30 8.0 3.748 4.969 3.748 4.969 xc_rho_set_and_dset_create 15 10.0 0.130 0.135 4.363 4.377 gspace_mixing 14 5.0 0.138 0.138 4.272 4.272 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=203.09, 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=92.884, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.193, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=27.117, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.372, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=16.57, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="dbcsr_to_fm_plan_create", label="dbcsr_to_fm_plan_create", y=14.954, 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 2.214 2.296 172.392 172.392 qs_energies 1 2.0 0.000 0.000 170.003 170.003 ls_scf 1 3.0 0.000 0.000 162.405 162.407 ls_scf_main 1 4.0 0.000 0.001 150.507 150.508 density_matrix_trs4 5 5.0 0.004 0.004 120.242 120.268 dbcsr_multiply_generic 95 6.2 0.177 0.177 104.466 104.501 multiply_cannon 95 7.2 1.771 1.990 73.399 74.019 multiply_cannon_loop 95 8.2 0.183 0.184 61.694 62.233 multiply_cannon_multrec 190 9.2 47.195 47.601 52.860 53.290 ls_scf_dm_to_ks 5 5.0 0.000 0.000 28.225 28.246 make_m2s 190 7.2 0.016 0.017 25.766 25.805 make_images 190 8.2 5.787 6.025 25.188 25.225 matrix_ls_to_qs 5 6.0 0.000 0.000 18.852 18.908 dbcsr_complete_redistribute 11 7.5 11.479 11.548 16.094 16.172 matrix_decluster 5 7.0 0.000 0.000 14.671 14.753 arnoldi_extremal 6 6.2 0.000 0.000 12.026 12.031 arnoldi_normal_ev 6 7.2 0.005 0.005 12.026 12.031 build_subspace 12 8.2 0.034 0.034 11.780 11.780 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.264 11.301 rebuild_ks_matrix 6 7.2 0.000 0.000 10.890 10.896 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.890 10.896 dbcsr_matrix_vector_mult 310 9.0 0.080 0.080 10.679 10.882 build_dftb_coulomb 6 9.2 0.892 0.900 10.569 10.574 make_images_data 190 9.2 0.007 0.007 10.338 10.531 dbcsr_matrix_vector_mult_local 310 10.0 10.132 10.337 10.136 10.341 hybrid_alltoall_any 201 10.0 6.785 6.924 9.921 10.110 ls_scf_init_scf 1 4.0 0.000 0.000 10.071 10.073 tb_ewald_overlap 6 10.2 9.357 9.491 9.357 9.491 calculate_norms 380 9.2 8.014 8.233 8.014 8.233 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.146 8.149 dbcsr_finalize 277 7.6 0.116 0.119 8.095 8.149 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.533 7.533 dbcsr_merge_all 247 8.6 1.655 1.692 7.428 7.483 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.364 7.366 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.925 6.931 build_neighbor_lists_sab_tbe 1 5.0 6.724 6.729 6.724 6.729 setup_rec_index_2d 190 8.2 5.223 5.237 5.223 5.237 dbcsr_copy 443 8.0 1.003 1.009 5.195 5.228 dbcsr_special_finalize 285 9.2 0.005 0.005 5.134 5.136 dbcsr_data_new 3509 9.3 4.687 4.996 4.687 4.996 dbcsr_sort_indices 643 10.1 4.974 4.978 4.974 4.978 dbcsr_add_d 130 6.0 0.001 0.001 4.647 4.685 dbcsr_add_anytype 130 7.0 1.909 1.914 4.646 4.684 dbcsr_mm_accdrv_process 8119 10.0 0.509 0.524 4.547 4.565 dbcsr_dot 66 6.3 4.050 4.059 4.265 4.275 dbcsr_copy_into_existing 5 8.0 4.180 4.206 4.180 4.206 dbcsr_mm_accdrv_process_sort 8119 11.0 4.038 4.041 4.038 4.041 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.698 3.963 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.698 3.963 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.667 3.933 dbcsr_mm_accdrv_init 95 11.2 0.234 0.266 3.667 3.932 mp_waitall_1 2666 10.6 3.730 3.784 3.730 3.784 tree_to_linear_d 11 10.5 3.701 3.701 3.701 3.701 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=172.392, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=86.215, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.195, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.479, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.132, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.357, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.014, 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 53.217 53.217 lib_test 1 2.0 0.000 0.000 53.207 53.208 dbcsr_run_tests 3 3.0 0.000 0.001 53.207 53.207 test_multiplies_multiproc 3 4.0 0.001 0.001 41.010 41.013 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.559 31.566 multiply_cannon 9 6.0 0.289 0.379 20.818 21.324 multiply_cannon_loop 9 7.0 0.004 0.004 19.271 19.659 multiply_cannon_multrec 18 8.0 10.219 10.564 17.991 18.366 dbcsr_make_random_matrix 9 4.0 8.508 8.516 12.040 12.041 dbcsr_finalize 27 5.7 0.001 0.001 7.976 7.986 dbcsr_merge_all 18 6.5 3.934 3.935 7.850 7.856 dbcsr_mm_accdrv_process 8199 9.0 1.591 1.899 7.570 7.595 dbcsr_redistribute 9 5.0 3.897 3.939 6.517 6.545 make_m2s 18 6.0 0.001 0.001 5.470 5.488 make_images 18 7.0 0.373 0.375 5.431 5.449 dbcsr_mm_accdrv_process_sort 8199 10.0 5.149 5.170 5.149 5.170 make_images_data 18 8.0 0.001 0.001 3.217 3.232 hybrid_alltoall_any 18 9.0 2.647 2.665 3.172 3.187 mp_alltoall_d11v 27 6.0 2.305 2.324 2.305 2.324 tree_to_linear_d 9 7.0 2.016 2.023 2.016 2.023 dbcsr_data_copy_aa2 18 7.5 1.747 1.751 1.747 1.751 dbcsr_data_release 507 7.7 1.551 1.558 1.551 1.558 dbcsr_data_new 354 7.4 1.080 1.220 1.080 1.220 dbcsr_checksum 6 5.0 1.142 1.151 1.154 1.154 jit_kernel_multiply 5 10.0 0.830 1.133 0.830 1.133 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.217, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.51, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.219, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.508, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.149, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.934, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.897, 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 0.049 219.531 219.531 qs_mol_dyn_low 1 2.0 0.005 0.005 217.731 217.770 qs_forces 6 3.8 0.001 0.001 134.438 134.438 qs_energies 6 4.8 0.001 0.001 126.716 126.717 scf_env_do_scf 6 5.8 0.001 0.001 119.245 119.245 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 111.598 111.598 velocity_verlet 5 3.0 0.003 0.004 105.702 105.755 rebuild_ks_matrix 119 8.1 0.001 0.001 92.093 92.095 qs_ks_build_kohn_sham_matrix 119 9.1 0.027 0.027 92.093 92.094 qs_ks_update_qs_env 119 7.3 0.001 0.001 86.936 86.936 fft_wrap_pw1pw2 2059 12.4 0.045 0.047 72.381 72.407 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 69.349 69.435 qs_vxc_create 119 10.1 0.002 0.002 58.296 58.298 xc_vxc_pw_create 119 11.1 1.648 1.649 58.294 58.296 qmmm_el_coupling 6 3.8 0.000 0.000 44.019 44.033 qmmm_elec_with_gaussian 6 4.8 0.039 0.039 44.012 44.027 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 42.246 42.427 xc_pw_derive 714 13.1 0.010 0.010 40.464 40.484 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.930 11.020 38.800 38.802 qmmm_elec_gaussian_low_G 6 6.8 36.860 36.960 36.860 36.960 qmmm_forces 6 3.8 0.002 0.002 36.523 36.523 qmmm_forces_with_gaussian 6 4.8 0.050 0.051 35.663 35.902 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 34.096 34.334 pw_gpu_r3dc1d_3d_ps 964 14.0 9.961 10.043 33.522 33.549 xc_rho_set_and_dset_create 119 12.1 2.605 2.610 29.217 29.238 qmmm_forces_gaussian_low_G 6 6.8 28.441 28.609 28.441 28.609 xc_pw_divergence 119 12.1 0.006 0.006 27.022 27.035 qs_rho_update_rho_low 119 7.3 0.001 0.001 24.336 24.595 calculate_rho_elec 119 8.3 1.208 1.210 24.336 24.594 mp_alltoall_z22v 2059 16.4 18.784 18.869 18.784 18.869 density_rs2pw 119 9.3 0.009 0.009 17.963 18.243 sum_up_and_integrate 119 10.1 0.005 0.005 16.675 16.677 integrate_v_rspace 119 11.1 0.021 0.022 16.473 16.474 x_to_yz 1095 15.8 2.410 2.419 12.623 12.671 dbcsr_multiply_generic 2616 12.3 0.112 0.112 11.818 12.030 potential_pw2rs 119 12.1 0.035 0.035 10.760 10.761 yz_to_x 964 15.0 1.841 1.842 10.413 10.460 multiply_cannon 2616 13.3 0.248 0.249 10.025 10.324 multiply_cannon_loop 2616 14.3 0.276 0.277 9.479 9.776 qs_ks_ddapc 119 10.1 0.003 0.003 9.672 9.709 pw_gpu_sf 1095 15.8 8.568 8.571 8.568 8.571 pw_gpu_fg 964 15.0 8.073 8.174 8.073 8.174 init_scf_loop 6 6.8 0.000 0.000 7.645 7.645 qs_scf_new_mos 113 7.2 0.001 0.001 7.377 7.382 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.376 7.381 ot_scf_mini 113 9.2 0.002 0.002 7.076 7.077 multiply_cannon_multrec 5232 15.3 3.197 3.237 7.000 7.044 pw_gpu_ffc 1095 15.8 6.661 6.708 6.661 6.708 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.655 5.725 qmmm_forces_with_gaussian_LG 6 7.8 5.655 5.725 5.655 5.725 xc_functional_eval 238 13.1 0.003 0.003 5.706 5.706 grid_integrate_task_list 119 12.1 5.690 5.692 5.690 5.692 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.386 5.467 qmmm_elec_with_gaussian_LG 6 7.8 5.386 5.467 5.386 5.467 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.191 5.192 grid_collocate_task_list 119 9.3 5.129 5.165 5.129 5.165 pw_gpu_cff 964 15.0 5.003 5.042 5.003 5.042 pw_poisson_solve 125 9.9 0.004 0.004 4.937 4.954 init_scf_run 6 5.8 0.000 0.000 4.944 4.944 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.943 4.943 ot_mini 113 10.2 0.001 0.001 4.879 4.880 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=219.531, 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=114.555, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=36.86, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=28.441, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.784, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.93, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.961, yerr=0.0 Summary: Performance test took 43 minutes. Status: OK ---> Removed intermediate container 64e98d726b43 ---> 72f4a929cb7f Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 5ee3f8f5472b ---> Removed intermediate container 5ee3f8f5472b ---> 4649016e30fc Step 47/47 : ENTRYPOINT [] ---> Running in fc33946c2176 ---> Removed intermediate container fc33946c2176 ---> 9230993e8259 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 9230993e8259 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: 2026-10-05 01:15:05+00:00