StartDate: 2026-07-24 06:07:01+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: a660c7f12871c28288de0bf8fe4aac17c1c84b59 CommitTime: 2026-07-23 15:17:52 +0200 CommitAuthor: SY Wang CommitSubject: Fix duplicated regtest duration accounting for multiple matchers (#5615) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=a660c7f12871c28288de0bf8fe4aac17c1c84b59 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 423.6MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 6e8af4fd0a07: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Download complete 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 1812799ab160 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 78f639e695eb Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> 2b4345076b25 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 74bed2d1fbbd Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f66860c792b5 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> dc7c0b11ba48 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 46ca4f51d803 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 3e8e0daead82 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 02931eb6fe13 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 9b974d782fbf Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9c9eeec16d1d Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ab81299bdde1 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 4d7b7168354b Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 5d5750db0408 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> dedb74365ac9 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7c0c94083ad9 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 727b4916d9f9 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 430c31c0996b Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ae780a32e3c0 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 96b41db332ff Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 6fad224e260d Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 6e0372b51472 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> dd5e3837b40b Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 0df6d0849893 Step 34/46 : COPY ./src ./src ---> 54ea3e1b63ba Step 35/46 : COPY ./data ./data ---> 7850850af505 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 2214a71855a5 Step 37/46 : COPY ./cmake ./cmake ---> e596a45eb642 Step 38/46 : COPY ./CMakeLists.txt . ---> e144603036e5 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> e2fbdc70f9bc Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 3f70a754fadc ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - OpenPMD - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.9s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 3f70a754fadc ---> 28487f60414d Step 41/46 : COPY ./benchmarks ./benchmarks ---> fdc87cf0ba41 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 0c615fa76b10 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 4d743771349e Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 450e9fc815ba ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 100.423 100.423 qs_mol_dyn_low 1 2.0 0.004 0.005 100.011 100.014 qs_forces 11 3.9 0.002 0.002 99.961 99.961 qs_energies 11 4.9 0.001 0.001 88.939 88.939 scf_env_do_scf 11 5.9 0.001 0.001 73.905 73.905 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 63.355 63.355 velocity_verlet 10 3.0 0.001 0.002 61.801 61.819 rebuild_ks_matrix 119 8.3 0.001 0.001 27.380 27.384 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.020 27.380 27.383 dbcsr_multiply_generic 2286 12.5 0.149 0.150 25.484 25.489 qs_ks_update_qs_env 119 7.6 0.001 0.001 25.359 25.361 qs_rho_update_rho_low 119 7.7 0.001 0.001 22.059 22.077 calculate_rho_elec 119 8.7 0.867 0.872 22.058 22.076 qs_scf_new_mos 108 7.5 0.001 0.001 20.918 20.919 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.917 20.918 ot_scf_mini 108 9.5 0.003 0.003 18.955 18.957 fft_wrap_pw1pw2 1201 11.6 0.022 0.023 16.867 16.886 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.540 14.550 sum_up_and_integrate 119 10.3 0.003 0.003 14.460 14.466 integrate_v_rspace 119 11.3 0.354 0.356 14.369 14.374 multiply_cannon 2286 13.5 0.346 0.347 12.840 12.852 multiply_cannon_loop 2286 14.5 0.274 0.277 11.744 11.752 density_rs2pw 119 9.7 0.008 0.008 10.958 11.073 ot_mini 108 10.5 0.001 0.001 11.037 11.040 make_m2s 4572 13.5 0.045 0.045 10.970 10.972 make_images 4572 14.5 1.145 1.150 10.793 10.794 init_scf_loop 11 6.9 0.000 0.000 10.469 10.469 grid_collocate_task_list 119 9.7 10.203 10.290 10.203 10.290 pw_gpu_r3dc1d_3d_ps 606 13.1 2.396 2.404 8.636 8.656 pw_gpu_c1dr3d_3d_ps 595 14.2 2.273 2.292 8.201 8.240 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.740 7.893 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.574 7.574 grid_integrate_task_list 119 12.3 7.497 7.502 7.497 7.502 prepare_preconditioner 11 7.9 0.000 0.000 7.137 7.141 make_preconditioner 11 8.9 0.000 0.000 7.137 7.141 init_scf_run 11 5.9 0.000 0.000 6.794 6.795 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.794 6.794 qs_ot_get_derivative 108 11.5 0.002 0.002 6.722 6.727 potential_pw2rs 119 12.3 0.037 0.037 6.517 6.519 hybrid_alltoall_any 4725 16.4 4.801 4.804 6.488 6.489 make_images_data 4572 15.5 0.057 0.057 6.388 6.390 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.030 6.287 multiply_cannon_multrec 4572 15.5 2.034 2.050 6.211 6.244 ot_diis_step 108 11.5 0.006 0.006 4.291 4.291 mp_alltoall_z22v 1201 15.6 4.178 4.203 4.178 4.203 wfi_extrapolate 11 7.9 0.001 0.001 4.038 4.038 build_core_ppl_forces 11 5.9 3.912 4.034 3.912 4.034 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.856 3.907 dbcsr_mm_accdrv_process 9594 16.2 1.077 1.232 3.790 3.801 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.748 3.753 apply_single 119 13.6 0.001 0.001 3.748 3.752 mp_waitall_1 64495 16.9 3.598 3.625 3.598 3.625 dbcsr_complete_redistribute 329 12.2 1.220 1.248 3.261 3.530 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.315 3.377 qs_ot_get_p 119 10.4 0.002 0.002 3.365 3.368 calculate_dm_sparse 119 9.5 0.001 0.001 3.350 3.355 multiply_cannon_sync_h2d 4572 15.5 3.140 3.160 3.140 3.160 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.124 3.124 transfer_rs2pw 487 10.6 0.008 0.009 2.659 2.816 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.716 2.716 pw_poisson_solve 119 10.3 0.003 0.003 2.704 2.711 yz_to_x 606 14.1 0.464 0.467 2.586 2.594 x_to_yz 595 15.2 0.512 0.516 2.568 2.579 qs_create_task_list 11 7.9 0.000 0.000 2.460 2.572 generate_qs_task_list 11 8.9 1.147 1.157 2.460 2.571 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.503 2.514 transfer_rs2pw_140 130 11.5 1.569 1.579 2.209 2.374 qs_ot_get_derivative_taylor 59 13.0 0.003 0.003 2.335 2.335 calculate_first_density_matrix 1 7.0 0.000 0.000 2.315 2.315 pw_gpu_fg 606 14.1 2.255 2.281 2.255 2.281 jit_kernel_multiply 10 15.4 2.118 2.260 2.118 2.260 cp_fm_cholesky_invert 11 10.9 2.253 2.253 2.253 2.253 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.196 2.199 qs_ot_p2m_diag 50 11.0 0.084 0.085 2.166 2.168 dbcsr_special_finalize 6858 15.5 0.040 0.040 2.057 2.062 build_core_ppl 11 7.9 1.995 2.043 1.995 2.043 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=100.423, 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=69.832, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=10.203, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.497, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.801, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.178, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.912, 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 0.027 0.028 92.539 92.539 qs_mol_dyn_low 1 2.0 0.004 0.005 92.117 92.120 qs_forces 11 3.9 0.002 0.002 92.070 92.070 qs_energies 11 4.9 0.001 0.001 81.084 81.084 scf_env_do_scf 11 5.9 0.001 0.001 65.331 65.331 velocity_verlet 10 3.0 0.002 0.002 58.257 58.274 scf_env_do_scf_inner_loop 96 6.5 0.006 0.008 54.470 54.470 rebuild_ks_matrix 107 8.3 0.001 0.001 25.195 25.196 qs_ks_build_kohn_sham_matrix 107 9.3 0.018 0.018 25.194 25.195 dbcsr_multiply_generic 1966 12.4 0.130 0.131 23.069 23.091 qs_ks_update_qs_env 107 7.6 0.001 0.001 23.043 23.043 qs_scf_new_mos 96 7.5 0.001 0.001 18.528 18.534 qs_scf_loop_do_ot 96 8.5 0.001 0.001 18.528 18.534 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.739 17.755 calculate_rho_elec 107 8.7 0.778 0.782 17.738 17.754 ot_scf_mini 96 9.5 0.003 0.003 16.792 16.792 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.353 15.400 sum_up_and_integrate 107 10.3 0.002 0.002 13.550 13.574 integrate_v_rspace 107 11.3 0.321 0.322 13.466 13.489 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.205 13.230 multiply_cannon 1966 13.4 0.300 0.302 11.662 11.675 init_scf_loop 11 6.9 0.000 0.000 10.777 10.777 multiply_cannon_loop 1966 14.4 0.239 0.241 10.729 10.737 density_rs2pw 107 9.7 0.007 0.007 9.954 10.077 make_m2s 3932 13.4 0.039 0.039 9.916 9.921 ot_mini 96 10.5 0.001 0.001 9.812 9.813 make_images 3932 14.4 1.043 1.052 9.758 9.763 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.502 8.502 pw_gpu_r3dc1d_3d_ps 546 13.1 2.172 2.180 7.895 7.911 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.684 7.835 pw_gpu_c1dr3d_3d_ps 535 14.2 2.042 2.060 7.431 7.494 prepare_preconditioner 11 7.9 0.000 0.000 7.427 7.430 make_preconditioner 11 8.9 0.000 0.000 7.427 7.430 grid_integrate_task_list 107 12.3 7.234 7.256 7.234 7.256 grid_collocate_task_list 107 9.7 6.974 7.063 6.974 7.063 init_scf_run 11 5.9 0.000 0.000 6.586 6.586 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.585 6.585 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.272 6.534 qs_ot_get_derivative 96 11.5 0.002 0.002 6.015 6.016 hybrid_alltoall_any 4079 16.3 4.330 4.349 5.921 5.940 potential_pw2rs 107 12.3 0.034 0.034 5.911 5.911 multiply_cannon_multrec 3932 15.4 1.816 1.825 5.879 5.882 make_images_data 3932 15.4 0.049 0.049 5.781 5.794 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.252 4.364 build_core_ppl_forces 11 5.9 3.885 4.007 3.885 4.007 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.858 3.919 mp_alltoall_z22v 1081 15.6 3.824 3.840 3.824 3.840 wfi_extrapolate 11 7.9 0.001 0.001 3.823 3.824 ot_diis_step 96 11.5 0.005 0.005 3.777 3.777 dbcsr_mm_accdrv_process 8450 16.1 0.749 0.900 3.717 3.735 dbcsr_complete_redistribute 317 12.2 1.270 1.276 3.451 3.712 qs_create_task_list 11 7.9 0.000 0.000 3.377 3.425 generate_qs_task_list 11 8.9 1.442 1.461 3.377 3.425 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.359 3.360 apply_single 107 13.6 0.001 0.001 3.359 3.360 mp_waitall_1 55487 16.8 3.199 3.201 3.199 3.201 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.146 3.147 calculate_dm_sparse 107 9.5 0.001 0.001 3.101 3.104 qs_ot_get_p 107 10.4 0.001 0.001 2.943 2.945 multiply_cannon_sync_h2d 3932 15.4 2.770 2.779 2.770 2.779 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.748 2.750 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.716 2.720 jit_kernel_multiply 12 15.7 2.432 2.603 2.432 2.603 transfer_rs2pw 439 10.6 0.007 0.008 2.422 2.599 pw_poisson_solve 107 10.3 0.003 0.003 2.434 2.442 yz_to_x 546 14.1 0.426 0.430 2.378 2.389 x_to_yz 535 15.2 0.459 0.460 2.331 2.332 calculate_first_density_matrix 1 7.0 0.000 0.000 2.328 2.328 cp_fm_cholesky_invert 11 10.9 2.246 2.246 2.246 2.246 transfer_rs2pw_140 118 11.5 1.420 1.436 2.022 2.207 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.195 2.195 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.169 2.171 pw_gpu_fg 546 14.1 2.066 2.084 2.066 2.084 build_core_ppl 11 7.9 1.996 2.041 1.996 2.041 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 2.002 2.002 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.708 1.976 qs_ot_p2m_diag 44 11.0 0.075 0.077 1.917 1.918 build_kinetic_matrix_low 22 6.9 1.789 1.798 1.884 1.893 dbcsr_special_finalize 5898 15.4 0.035 0.035 1.856 1.859 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=92.539, 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=66.292, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.234, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.974, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.33, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.885, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.824, 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 0.044 0.046 242.615 242.615 qs_mol_dyn_low 1 2.0 0.005 0.005 241.884 241.887 qs_forces 11 3.9 0.002 0.002 241.834 241.834 qs_energies 11 4.9 0.001 0.001 210.620 210.621 velocity_verlet 10 3.0 0.001 0.002 190.631 190.648 scf_env_do_scf 11 5.9 0.001 0.002 190.000 190.000 scf_env_do_scf_inner_loop 106 6.8 0.006 0.008 165.870 165.870 rebuild_ks_matrix 117 8.5 0.001 0.001 125.656 125.664 qs_ks_build_kohn_sham_matrix 117 9.5 0.020 0.020 125.655 125.663 qs_ks_update_qs_env 120 7.8 0.001 0.001 111.781 111.789 fft_wrap_pw1pw2 2000 12.9 0.046 0.046 70.434 70.518 fft_wrap_pw1pw2_200 1298 14.3 0.009 0.009 66.795 66.799 qs_vxc_create 117 10.5 0.004 0.004 66.316 66.344 xc_vxc_pw_create 117 11.5 1.447 1.481 66.312 66.340 qs_rho_update_rho_low 117 7.9 0.001 0.001 61.909 61.918 calculate_rho_elec 117 8.9 1.203 1.210 61.908 61.918 sum_up_and_integrate 117 10.5 0.003 0.003 44.790 44.834 integrate_v_rspace 117 11.5 0.218 0.218 44.609 44.653 grid_collocate_task_list 117 9.9 42.197 42.299 42.197 42.299 xc_pw_derive 702 13.5 0.010 0.011 39.281 39.355 xc_rho_set_and_dset_create 117 12.5 0.937 0.948 38.364 38.435 pw_gpu_c1dr3d_3d_ps 1053 15.2 10.735 10.773 37.703 37.780 grid_integrate_task_list 117 12.5 33.308 33.362 33.308 33.362 pw_gpu_r3dc1d_3d_ps 947 14.5 9.654 9.767 32.673 32.679 xc_pw_divergence 117 12.5 0.005 0.006 26.073 26.141 init_scf_loop 14 6.8 0.001 0.001 24.063 24.063 mp_alltoall_z22v 2000 16.9 18.757 19.138 18.757 19.138 density_rs2pw 117 9.9 0.009 0.009 18.477 18.582 dbcsr_multiply_generic 2035 12.5 0.141 0.141 17.920 17.960 xc_functional_eval 117 13.5 0.002 0.002 17.013 17.101 pbe_lda_eval 117 14.5 17.011 17.100 17.011 17.100 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.293 16.564 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 14.644 14.644 qs_scf_new_mos 106 7.8 0.001 0.001 13.299 13.303 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.299 13.303 x_to_yz 1053 16.2 2.577 2.591 12.481 12.635 ot_scf_mini 106 9.8 0.003 0.003 11.910 11.916 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.149 11.149 potential_pw2rs 117 12.5 0.059 0.059 11.082 11.092 yz_to_x 947 15.5 1.806 1.808 10.659 10.874 multiply_cannon 2035 13.5 0.299 0.302 9.009 9.028 init_scf_run 11 5.9 0.000 0.000 8.976 8.976 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.975 8.975 build_core_ppl_forces 11 5.9 8.307 8.557 8.307 8.557 prepare_preconditioner 14 7.8 0.000 0.000 8.388 8.391 make_preconditioner 14 8.8 0.000 0.000 8.388 8.390 pw_gpu_sf 1053 16.2 8.321 8.324 8.321 8.324 multiply_cannon_loop 2035 14.5 0.247 0.252 8.012 8.050 pw_gpu_fg 947 15.5 7.808 7.943 7.808 7.943 make_m2s 4070 13.5 0.044 0.044 7.436 7.456 make_images 4070 14.5 0.985 0.986 7.260 7.279 ot_mini 106 10.8 0.001 0.001 7.232 7.239 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.038 7.124 wfi_extrapolate 11 7.9 0.001 0.001 7.023 7.023 pw_gpu_ffc 1053 16.2 6.148 6.184 6.148 6.184 build_kinetic_matrix_low 22 6.9 5.014 5.020 5.099 5.105 build_overlap_matrix_low 22 6.9 4.999 5.012 5.074 5.089 pw_poisson_solve 117 10.5 0.003 0.003 4.809 4.826 pw_gpu_cff 947 15.5 4.490 4.529 4.490 4.529 transfer_rs2pw 479 10.8 0.009 0.010 4.317 4.521 qs_ot_get_derivative 106 11.8 0.002 0.002 4.470 4.476 make_full_single_inverse 14 9.8 0.002 0.002 4.240 4.241 multiply_cannon_multrec 4070 15.5 1.735 1.799 4.205 4.237 pw_derive 1053 13.8 4.152 4.169 4.152 4.169 make_images_data 4070 15.5 0.053 0.053 3.930 3.940 hybrid_alltoall_any 4213 16.4 2.741 2.779 3.922 3.934 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.737 3.804 transfer_rs2pw_200 128 11.7 2.585 2.608 3.591 3.795 make_full_inverse_cholesky 14 9.8 0.000 0.000 3.420 3.570 mp_waitall_1 57459 16.9 3.381 3.462 3.381 3.462 build_core_ppl 11 7.9 3.216 3.279 3.216 3.279 transfer_pw2rs 479 13.4 0.006 0.006 3.119 3.124 pw_copy 1755 13.0 2.782 2.798 2.782 2.798 ot_diis_step 106 11.8 0.005 0.005 2.742 2.742 arnoldi_generalized_ev 14 10.8 0.000 0.000 2.690 2.691 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.615 2.663 dbcsr_sym_matrix_vector_mult 1269 12.5 0.036 0.036 2.654 2.654 transfer_pw2rs_200 128 14.1 1.609 1.632 2.502 2.505 gev_build_subspace 23 11.5 0.010 0.010 2.483 2.483 qs_create_task_list 11 7.9 0.000 0.000 2.397 2.419 generate_qs_task_list 11 8.9 1.335 1.352 2.397 2.419 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.355 2.365 apply_single 120 13.8 0.001 0.001 2.355 2.365 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.257 2.302 2.263 2.308 dbcsr_complete_redistribute 323 11.8 0.898 0.912 2.128 2.299 dbcsr_mm_accdrv_process 9388 16.2 0.615 0.626 2.198 2.222 pw_poisson_set 118 11.5 0.005 0.005 2.201 2.218 calculate_dm_sparse 117 9.7 0.001 0.001 2.068 2.069 qs_ot_get_derivative_taylor 89 12.9 0.003 0.003 1.973 1.980 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 1.913 1.915 multiply_cannon_sync_h2d 4070 15.5 1.768 1.845 1.768 1.845 pw_integral_ab_c1d_c1d_gs 117 11.5 1.794 1.805 1.819 1.827 qs_ot_get_p 120 10.5 0.001 0.001 1.665 1.674 pw_axpy 1170 12.0 1.599 1.603 1.599 1.603 copy_dbcsr_to_fm 143 10.8 0.004 0.004 1.445 1.486 dbcsr_special_finalize 6105 15.5 0.033 0.034 1.440 1.447 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.283 1.431 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.428 1.430 mp_sendrecv_dv 479 12.8 1.228 1.414 1.228 1.414 calculate_rho_core 11 7.9 0.162 0.163 1.288 1.377 dbcsr_merge_single_wm 4070 16.5 0.130 0.134 1.331 1.337 cp_fm_cholesky_invert 14 10.8 1.320 1.320 1.320 1.320 multiply_cannon_metrocomm1 4070 15.5 0.012 0.013 1.221 1.244 dbcsr_dot 1125 12.2 1.150 1.156 1.221 1.229 calculate_first_density_matrix 1 7.0 0.000 0.000 1.134 1.134 jit_kernel_multiply 12 15.0 1.082 1.095 1.082 1.095 transfer_dbcsr_to_fm 14 10.8 0.001 0.001 0.948 0.983 mp_sum_d 3821 11.6 0.561 0.968 0.561 0.968 dbcsr_sort_data 4070 17.5 0.935 0.936 0.935 0.936 dbcsr_finalize 4628 13.9 0.059 0.060 0.903 0.922 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 0.918 0.919 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.728 0.875 dbcsr_merge_all 4098 15.1 0.186 0.186 0.797 0.817 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.809 0.810 dbcsr_copy 7812 13.3 0.199 0.199 0.791 0.799 qs_ot_p2m_diag 19 11.0 0.037 0.037 0.785 0.785 build_core_ppnl_forces 11 5.9 0.766 0.778 0.766 0.778 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.767 0.768 calculate_ptrace_kp 234 9.5 0.001 0.001 0.766 0.767 mp_alltoall_d11v 1899 13.8 0.746 0.759 0.746 0.759 grid_create_task_list 11 9.9 0.745 0.753 0.745 0.753 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.714 0.749 cp_fm_cholesky_decompose 28 10.5 0.694 0.729 0.694 0.729 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.660 0.660 qs_init_subsys 1 2.0 0.001 0.001 0.650 0.650 make_images_pack 4070 15.5 0.626 0.630 0.640 0.644 qs_env_setup 1 3.0 0.000 0.000 0.642 0.643 cp_fm_uplo_to_full 47 13.4 0.487 0.642 0.487 0.642 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.642 0.642 pw_env_rebuild 1 5.0 0.000 0.000 0.642 0.642 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.625 0.625 cp_fm_diag_elpa_base 19 14.0 0.614 0.616 0.624 0.624 calculate_ecore_overlap 22 5.9 0.001 0.002 0.322 0.616 pw_grid_setup 4 6.0 0.000 0.000 0.615 0.615 pw_grid_setup_internal 4 7.0 0.007 0.007 0.604 0.605 transfer_rs2pw_70 117 11.9 0.389 0.392 0.562 0.563 make_basis_sm 14 9.3 0.001 0.001 0.552 0.552 pw_zero 585 13.0 0.548 0.548 0.548 0.548 dbcsr_copy_into_existing 22 7.9 0.538 0.545 0.538 0.546 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.543 0.544 acc_transpose_blocks 4070 15.5 0.023 0.023 0.520 0.530 dbcsr_mm_accdrv_process_sort 9388 17.2 0.501 0.501 0.501 0.501 pw_grid_sort 4 8.0 0.353 0.356 0.482 0.488 transfer_pw2rs_70 117 14.5 0.312 0.313 0.478 0.479 dbcsr_sort_indices 10929 16.5 0.420 0.422 0.420 0.422 compute_matrix_w 11 5.9 0.000 0.000 0.408 0.411 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.408 0.411 mp_sum_l 6134 13.5 0.323 0.408 0.323 0.408 parallel_gemm_fm_cosma 96 8.9 0.405 0.406 0.405 0.406 ot_scf_init 14 7.8 0.002 0.002 0.388 0.392 dbcsr_data_copy_aa2 2343 15.5 0.379 0.390 0.379 0.390 reorthogonalize_vectors 10 9.0 0.000 0.000 0.387 0.387 mp_alltoall_i22 633 13.6 0.203 0.362 0.203 0.362 dbcsr_desymmetrize_deep 143 11.8 0.088 0.089 0.334 0.337 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.215 0.217 0.333 0.336 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.323 0.328 dbcsr_add_d 1795 13.1 0.003 0.003 0.315 0.316 dbcsr_add_anytype 1795 14.1 0.168 0.169 0.312 0.313 integrate_v_core_rspace 11 7.9 0.067 0.067 0.307 0.311 distribute_tasks 11 9.9 0.302 0.308 0.302 0.308 pw_scale 468 12.0 0.300 0.304 0.300 0.304 setup_rec_index_2d 4070 14.5 0.290 0.290 0.290 0.290 multiply_cannon_multrec_finali 2035 16.5 0.005 0.005 0.272 0.279 dbcsr_mm_multrec_finalize 2035 17.5 0.020 0.020 0.267 0.274 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.264 0.268 pw_multiply_with 117 11.5 0.264 0.267 0.264 0.267 dbcsr_mm_sched_finalize 2035 18.5 0.243 0.250 0.248 0.255 acc_transpose_blocks_sync 12210 16.5 0.242 0.249 0.242 0.249 dbcsr_make_untransposed_blocks 2481 13.4 0.234 0.235 0.246 0.247 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=242.615, 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=120.607, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=42.197, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.308, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=18.757, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=17.011, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.735, 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 0.184 0.186 1020.196 1020.196 qs_mol_dyn_low 1 2.0 0.004 0.004 1017.905 1017.909 qs_forces 11 3.9 0.002 0.002 1017.857 1017.857 qs_energies 11 4.9 0.001 0.001 915.750 915.750 scf_env_do_scf 11 5.9 0.001 0.002 877.620 877.621 velocity_verlet 10 3.0 0.002 0.002 811.842 811.859 scf_env_do_scf_inner_loop 106 6.8 0.006 0.009 787.630 787.631 rebuild_ks_matrix 117 8.5 0.001 0.001 740.561 740.562 qs_ks_build_kohn_sham_matrix 117 9.5 0.022 0.022 740.560 740.561 qs_ks_update_qs_env 119 7.8 0.001 0.001 652.157 652.160 qs_vxc_create 117 10.5 0.004 0.004 500.151 500.174 xc_vxc_pw_create 117 11.5 4.567 4.573 500.147 500.170 fft_wrap_pw1pw2 3053 12.6 0.070 0.071 430.275 430.599 fft_wrap_pw1pw2_400 1649 13.9 0.011 0.011 412.455 412.810 xc_rho_set_and_dset_create 117 12.5 5.948 5.949 371.802 372.106 xc_functional_eval 234 13.5 0.003 0.004 269.695 270.020 libxc_lda_eval 234 14.5 269.685 270.010 269.691 270.016 qs_rho_update_rho_low 117 7.9 0.001 0.001 224.902 224.911 calculate_rho_elec 234 8.9 6.632 6.634 224.901 224.910 pw_gpu_c1dr3d_3d_ps 1521 15.1 118.938 119.045 215.389 215.429 pw_gpu_r3dc1d_3d_ps 1532 14.1 120.639 120.750 214.797 215.081 sum_up_and_integrate 117 10.5 0.005 0.005 186.948 187.175 integrate_v_rspace 234 11.5 0.430 0.431 186.068 186.301 xc_pw_derive 702 13.5 0.012 0.012 185.380 185.779 density_rs2pw 234 9.9 0.021 0.021 163.608 164.008 xc_pw_divergence 117 12.5 0.007 0.007 122.526 122.903 potential_pw2rs 234 12.5 0.288 0.293 96.451 96.572 init_scf_loop 13 6.8 0.001 0.001 89.925 89.925 grid_integrate_task_list 234 12.5 89.186 89.300 89.186 89.300 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 89.149 89.150 mp_alltoall_z22v 3053 16.6 71.658 71.867 71.658 71.867 grid_collocate_task_list 234 9.9 54.533 54.932 54.533 54.932 yz_to_x 1532 15.1 7.800 7.812 44.640 44.872 x_to_yz 1521 16.1 9.527 9.546 44.346 44.400 transfer_rs2pw 947 10.9 0.020 0.021 35.130 35.618 pw_gpu_fg 1532 15.1 31.949 31.991 31.949 31.991 pw_gpu_sf 1521 16.1 31.519 31.549 31.519 31.549 transfer_rs2pw_400 245 11.8 25.188 25.279 30.664 31.143 transfer_pw2rs 947 13.5 0.016 0.016 28.934 28.939 transfer_pw2rs_400 245 14.3 20.588 20.608 25.664 25.672 init_scf_run 11 5.9 0.000 0.000 24.622 24.623 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.622 24.622 wfi_extrapolate 11 7.9 0.002 0.002 21.002 21.002 pw_gpu_ffc 1521 16.1 20.559 20.576 20.559 20.576 dbcsr_multiply_generic 2100 12.6 0.141 0.143 18.368 18.602 pw_poisson_solve 117 10.5 0.004 0.004 17.527 17.553 pw_gpu_cff 1532 15.1 17.417 17.435 17.417 17.435 fft_wrap_pw1pw2_140 468 13.2 0.003 0.004 14.020 14.042 qs_scf_new_mos 106 7.8 0.001 0.001 13.427 13.431 qs_scf_loop_do_ot 106 8.8 0.001 0.001 13.426 13.430 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.020 13.021 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 12.809 12.950 pw_derive 1053 13.8 12.613 12.655 12.613 12.655 ot_scf_mini 106 9.8 0.003 0.003 12.035 12.037 pw_copy 2223 13.1 9.410 9.421 9.410 9.421 multiply_cannon 2100 13.6 0.291 0.294 9.139 9.161 mp_waitall_1 59747 17.0 8.470 8.501 8.470 8.501 pw_integral_ab_c1d_c1d_gs 117 11.5 7.969 7.998 8.221 8.229 prepare_preconditioner 13 7.8 0.000 0.000 8.147 8.149 make_preconditioner 13 8.8 0.000 0.000 8.147 8.149 multiply_cannon_loop 2100 14.6 0.252 0.253 8.128 8.140 make_m2s 4200 13.6 0.042 0.043 7.340 7.347 ot_mini 106 10.8 0.001 0.001 7.267 7.268 make_images 4200 14.6 0.992 1.003 7.163 7.169 mp_sendrecv_dv 947 12.9 6.638 7.018 6.638 7.018 pw_poisson_set 118 11.5 0.006 0.006 6.900 6.926 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.897 6.904 pw_axpy 1638 11.7 6.106 6.112 6.106 6.112 build_core_ppl_forces 11 5.9 5.939 6.084 5.939 6.084 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.752 5.830 calculate_rho_core 11 7.9 0.434 0.434 4.949 5.027 qs_ot_get_derivative 106 11.8 0.002 0.002 4.533 4.534 build_kinetic_matrix_low 22 6.9 4.298 4.305 4.376 4.383 build_overlap_matrix_low 22 6.9 4.269 4.284 4.338 4.352 multiply_cannon_multrec 4200 15.6 1.777 1.786 4.276 4.291 make_full_single_inverse 13 9.8 0.002 0.002 3.894 3.894 hybrid_alltoall_any 4338 16.5 2.675 2.693 3.859 3.861 make_images_data 4200 15.6 0.051 0.052 3.841 3.841 transfer_rs2pw_140 234 11.9 2.823 2.838 3.752 3.770 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.465 3.606 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 2.834 2.864 ot_diis_step 106 11.8 0.005 0.005 2.714 2.714 transfer_pw2rs_140 234 14.5 1.706 1.711 2.629 2.634 build_core_ppl 11 7.9 2.453 2.502 2.453 2.502 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.452 2.453 dbcsr_complete_redistribute 312 11.8 0.986 0.993 2.282 2.440 dbcsr_sym_matrix_vector_mult 1206 12.5 0.033 0.034 2.418 2.418 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.302 2.302 apply_single 119 13.8 0.001 0.001 2.302 2.302 gev_build_subspace 22 11.5 0.009 0.009 2.267 2.267 dbcsr_mm_accdrv_process 9484 16.3 0.632 0.636 2.233 2.246 pw_zero 702 12.6 2.212 2.219 2.212 2.219 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.084 2.105 2.090 2.111 calculate_dm_sparse 117 9.7 0.001 0.001 2.091 2.095 qs_ot_get_derivative_taylor 89 12.9 0.004 0.004 2.083 2.085 qs_init_subsys 1 2.0 0.001 0.001 2.026 2.026 qs_env_setup 1 3.0 0.000 0.000 2.018 2.018 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.017 2.018 pw_env_rebuild 1 5.0 0.000 0.000 2.017 2.018 pw_grid_setup 4 6.0 0.000 0.000 1.953 1.954 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 1.934 1.937 pw_grid_setup_internal 4 7.0 0.020 0.020 1.922 1.922 multiply_cannon_sync_h2d 4200 15.6 1.788 1.794 1.788 1.794 qs_create_task_list 11 7.9 0.000 0.000 1.717 1.789 generate_qs_task_list 11 8.9 0.889 0.895 1.717 1.789 qs_ot_get_p 119 10.6 0.001 0.001 1.748 1.752 copy_dbcsr_to_fm 138 10.8 0.004 0.004 1.677 1.700 pw_grid_sort 4 8.0 1.150 1.168 1.559 1.588 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.334 1.476 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.462 1.464 dbcsr_special_finalize 6300 15.6 0.034 0.034 1.426 1.430 dbcsr_merge_single_wm 4200 16.6 0.129 0.131 1.316 1.318 integrate_v_core_rspace 11 7.9 0.149 0.149 1.317 1.318 cp_fm_cholesky_invert 13 10.8 1.243 1.243 1.243 1.243 multiply_cannon_metrocomm1 4200 15.6 0.012 0.012 1.230 1.235 transfer_dbcsr_to_fm 13 10.8 0.001 0.001 1.207 1.227 dbcsr_dot 1134 12.2 1.133 1.136 1.201 1.205 calculate_first_density_matrix 1 7.0 0.000 0.000 1.175 1.175 mp_sum_d 3885 11.5 0.954 1.131 0.954 1.131 pw_scale 585 11.9 1.105 1.110 1.105 1.110 jit_kernel_multiply 12 15.0 1.095 1.108 1.095 1.108 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=1020.196, 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=350.09000000000003, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=269.685, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=120.639, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=118.938, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=89.186, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=71.658, 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 0.017 0.018 100.784 100.784 qs_energies 1 2.0 0.000 0.000 100.470 100.472 mp2_main 1 3.0 0.000 0.000 94.032 94.033 mp2_gpw_main 1 4.0 0.000 0.000 92.362 92.363 rpa_ri_compute_en 1 5.0 0.000 0.000 85.487 85.488 rpa_num_int 1 6.0 0.000 0.001 85.478 85.480 dbt_total 2336 9.6 0.021 0.021 68.560 68.562 compute_mat_P_omega 1 7.0 0.001 0.002 67.977 67.978 compute_mat_P_omega_contract 10 8.0 5.060 5.077 67.681 67.686 dbt_contract 787 11.0 0.047 0.047 45.514 45.516 dbt_tas_total 1149 12.2 0.135 0.137 35.626 35.626 dbt_tas_multiply 807 12.1 0.003 0.003 34.946 34.946 dbt_tas_dbm 807 14.1 0.006 0.006 27.406 27.406 dbm_multiply 807 16.1 26.096 26.321 26.096 26.321 compute_mat_P_omega_calc_M_occ 250 9.0 5.074 5.105 23.649 23.649 dbt_copy 1107 10.7 0.069 0.070 23.413 23.606 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.719 18.007 dbt_reshape 594 11.8 6.400 6.562 15.623 15.725 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.037 15.037 compute_QP_energies 1 7.0 0.000 0.000 11.928 11.928 compute_self_energy_cubic_gw 1 8.0 0.116 0.119 11.928 11.928 dbt_tas_reserve_blocks_index 3266 14.3 0.631 0.633 10.101 10.361 dbm_reserve_blocks 3634 15.3 9.753 10.008 9.753 10.008 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.781 8.781 dbt_crop 1042 12.0 6.428 6.458 8.605 8.649 dbt_reserve_blocks_index 2347 13.0 0.306 0.308 8.324 8.570 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.135 8.400 dbt_tas_mm_2 251 15.0 0.003 0.003 7.505 7.505 mp_waitall_2 2656 15.9 7.476 7.490 7.476 7.490 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 6.865 6.865 dbt_communicate_buffer 594 12.8 0.012 0.012 6.789 6.797 scf_env_do_scf 1 3.0 0.000 0.000 5.906 5.906 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 5.906 5.906 contract_cubic_gw 21 9.0 0.000 0.000 5.753 5.753 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.385 5.412 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.001 5.144 5.154 dbt_tas_copy 511 11.5 2.519 2.558 4.429 4.482 dbcsr_multiply_generic 30 8.1 0.003 0.003 4.367 4.427 multiply_cannon 30 9.1 0.009 0.013 4.180 4.236 multiply_cannon_loop 30 10.1 0.004 0.005 4.127 4.184 multiply_cannon_multrec 60 11.1 0.233 0.236 3.552 3.599 dbcsr_mm_accdrv_process 328 12.3 1.079 2.137 3.054 3.092 qs_scf_new_mos 17 5.0 0.000 0.000 2.983 3.023 jit_kernel_multiply 17 11.9 1.970 2.991 1.970 2.991 mp_sync 8688 11.6 2.500 2.967 2.500 2.967 trace_sigma_gw 21 9.0 0.355 0.359 2.675 2.675 get_2c_integrals 1 6.0 0.000 0.000 2.630 2.631 fft_wrap_pw1pw2 301 10.2 0.005 0.005 2.410 2.417 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.410 2.413 convert_to_new_pgrid 2421 14.1 0.036 0.036 2.389 2.393 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.213 0.219 2.225 2.386 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.378 2.381 rebuild_ks_matrix 17 6.0 0.000 0.000 2.371 2.374 dbm_copy 1614 15.1 2.353 2.358 2.353 2.358 build_3c_integrals 5 6.0 1.395 1.412 2.002 2.164 dbt_split_copyback 70 10.6 0.849 0.859 2.099 2.119 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=100.784, 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=44.63100000000001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.096, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.753, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.476, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.428, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.4, 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 0.031 194.032 194.032 qs_forces 1 2.0 0.000 0.000 193.561 193.561 rebuild_ks_matrix 7 6.6 0.000 0.000 189.576 189.577 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 189.576 189.577 hfx_ks_matrix 7 8.6 0.000 0.000 185.656 185.656 dbt_total 849 11.0 0.009 0.009 138.041 138.041 hfx_ri_update_ks 7 9.6 0.000 0.000 104.413 104.413 hfx_ri_update_ks_Pmat 7 10.6 21.363 21.561 104.408 104.408 qs_energies 1 3.0 0.000 0.000 99.607 99.607 scf_env_do_scf 1 4.0 0.000 0.000 97.689 97.689 qs_ks_update_qs_env 8 6.0 0.000 0.000 95.665 95.665 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 93.919 93.919 hfx_ri_update_forces 1 7.0 1.041 1.057 81.241 81.241 dbt_contract 207 12.4 0.050 0.050 78.957 78.957 dbt_tas_total 369 13.4 0.078 0.079 65.304 65.304 dbt_tas_multiply 216 13.5 0.001 0.001 62.511 62.511 dbt_copy 423 11.8 0.044 0.045 54.687 54.850 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.035 53.035 dbt_tas_dbm 216 15.5 0.002 0.002 48.979 48.979 hfx_ri_forces_Pmat_3c 1 8.0 3.589 3.654 47.536 47.553 dbm_multiply 216 17.5 46.118 46.286 46.118 46.286 init_scf_loop 2 5.0 0.000 0.000 44.653 44.653 dbt_reshape 175 13.2 18.109 18.249 41.639 41.804 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 29.488 29.488 precalc_derivatives 1 8.0 1.778 1.790 27.597 27.597 mp_waitall_2 1022 16.5 21.772 21.946 21.772 21.946 dbt_tas_mm_2 91 16.5 0.001 0.001 20.486 20.486 dbt_communicate_buffer 175 14.2 0.005 0.005 17.974 18.185 dbt_tas_reserve_blocks_index 1323 15.4 1.647 1.648 17.618 17.662 dbm_reserve_blocks 1491 16.3 16.599 16.640 16.599 16.640 dbt_crop 372 13.7 12.578 12.581 16.320 16.412 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 15.863 15.863 dbt_tas_mm_3T 77 17.1 0.001 0.001 15.339 15.486 build_3c_derivatives 3 9.0 2.413 2.530 15.254 15.260 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 15.103 15.103 dbt_reserve_blocks_index 889 14.5 0.611 0.613 14.205 14.206 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.109 14.109 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.924 13.929 dbt_tas_mm_3N 37 15.4 0.000 0.000 10.875 11.087 dbt_tas_copy 248 12.5 4.192 4.209 7.972 7.997 mp_sync 2901 12.8 6.122 6.780 6.122 6.780 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.257 5.257 dbt_tas_replicate 168 15.1 2.286 2.287 5.029 5.034 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.533 4.533 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.615 1.622 4.356 4.363 dbt_tas_reserve_blocks_templat 266 13.6 0.101 0.102 3.838 3.883 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=194.032, 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=70.07100000000001, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=46.118, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.772, 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=21.363, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=18.109, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.599, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.011 102.634 102.634 qs_energies 1 2.0 0.000 0.000 102.453 102.453 mp2_main 1 3.0 0.000 0.000 95.474 95.474 mp2_gpw_main 1 4.0 0.001 0.002 95.081 95.081 mp2_ri_gpw_compute_in 1 5.0 0.552 0.557 50.810 50.814 mp2_ri_gpw_compute_en 1 5.0 0.094 0.095 44.212 44.216 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 42.514 42.523 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.882 12.900 41.603 41.604 dbcsr_multiply_generic 2666 8.0 0.167 0.171 21.763 21.838 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 20.846 20.920 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.723 0.728 16.561 16.618 mp2_eri_3c_integrate_gpw 1328 7.0 0.019 0.019 15.897 15.967 local_gemm 1040 8.0 15.838 15.890 15.838 15.890 make_m2s 5332 9.0 0.056 0.056 12.264 12.392 make_images 5332 10.0 2.238 2.250 12.081 12.209 multiply_cannon 2666 9.0 0.400 0.409 8.817 9.019 hybrid_alltoall_any 6683 11.6 8.020 8.155 8.296 8.432 make_images_data 5332 11.0 0.068 0.069 8.198 8.332 integrate_v_rspace 1338 8.0 1.078 1.083 7.899 7.940 multiply_cannon_loop 2666 10.0 0.200 0.202 7.687 7.881 fft_wrap_pw1pw2 26668 10.4 0.146 0.149 7.734 7.770 get_2c_integrals 1 6.0 0.004 0.005 7.734 7.744 compute_2c_integrals 1 7.0 0.007 0.008 7.170 7.170 compute_2c_integrals_loop_lm 1 8.0 0.014 0.022 6.955 7.002 mp2_eri_2c_integrate_gpw 1 9.0 2.015 2.053 6.941 6.996 collocate_function 1328 8.0 4.998 5.006 6.898 6.943 mp2_ri_gpw_compute_en_comm 221 7.0 1.035 1.039 5.984 6.143 scf_env_do_scf 1 3.0 0.000 0.000 6.118 6.120 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.118 6.119 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.675 3.678 5.530 5.532 grid_integrate_task_list 1338 9.0 5.459 5.497 5.459 5.497 mp2_ri_gpw_compute_en_ener 1040 7.0 5.008 5.090 5.008 5.090 qs_scf_new_mos 10 5.0 0.000 0.000 4.420 4.423 fft_wrap_pw1pw2_20 10647 11.4 0.022 0.023 4.333 4.380 mp_sendrecv_dm3 442 8.0 3.911 4.077 3.911 4.077 multiply_cannon_multrec 2676 11.0 1.828 1.908 3.933 4.018 pw_gpu_r3dc1d_3d 13282 12.2 3.757 3.807 3.757 3.807 eigensolver 11 5.8 0.001 0.002 3.109 3.111 potential_pw2rs 2666 10.0 0.101 0.102 2.798 2.813 pw_gpu_c1dr3d_3d 13280 12.7 2.760 2.770 2.760 2.770 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.479 2.480 cp_fm_diag_elpa_base 11 7.8 2.396 2.414 2.478 2.478 fft_wrap_pw1pw2_10 15957 11.5 0.021 0.022 2.464 2.468 collocate_single_gaussian 1328 10.0 0.095 0.098 2.365 2.373 copy_dbcsr_to_fm 1351 8.0 0.036 0.037 2.284 2.299 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.231 2.250 replicate_iaK_2intgroup 1 6.0 2.087 2.091 2.228 2.233 fill_local_i_aL 884 7.5 2.207 2.209 2.207 2.209 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=102.634, 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=55.427, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.838, 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=12.882, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.02, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=5.459, 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=5.008, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.076 202.169 202.169 qs_energies 1 2.0 0.000 0.000 201.090 201.090 scf_env_do_scf 1 3.0 0.000 0.000 188.117 188.117 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 188.117 188.117 qs_ks_update_qs_env 15 5.0 0.000 0.000 102.796 102.796 rebuild_ks_matrix 15 6.0 0.000 0.000 102.589 102.590 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 102.589 102.589 qs_vxc_create 15 8.0 0.001 0.001 60.235 60.286 qs_scf_new_mos 15 5.0 0.001 0.001 54.120 54.130 fft_wrap_pw1pw2 1086 10.0 0.028 0.029 52.238 52.250 calculate_dispersion_nonloc 15 9.0 10.962 10.984 51.742 51.802 eigensolver 15 6.0 0.002 0.002 44.352 44.385 sum_up_and_integrate 15 8.0 0.000 0.000 40.788 40.848 integrate_v_rspace 15 9.0 0.048 0.048 40.763 40.825 grid_integrate_task_list 15 10.0 33.885 33.886 33.885 33.886 qs_rho_update_rho_low 16 5.0 0.000 0.000 28.582 28.582 calculate_rho_elec 16 6.0 0.182 0.182 28.582 28.582 pw_gpu_c1dr3d_3d_ps 585 12.1 5.546 5.647 27.466 27.507 fft_wrap_pw1pw2_150 765 11.0 0.005 0.005 27.449 27.464 cp_fm_diag_elpa 15 7.0 0.000 0.000 27.034 27.040 cp_fm_diag_elpa_base 15 8.0 25.176 25.788 27.029 27.029 pw_gpu_r3dc1d_3d_ps 501 11.9 4.669 4.708 24.737 24.789 grid_collocate_task_list 16 7.0 17.317 17.340 17.317 17.340 cp_fm_cholesky_restore 45 7.0 15.365 16.128 15.365 16.128 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 12.849 12.898 density_rs2pw 16 7.0 0.002 0.002 11.075 11.099 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 9.692 9.692 mp_alltoall_z22v 1086 14.0 9.236 9.462 9.236 9.462 vdW_energy 15 10.0 9.427 9.449 9.427 9.449 pw_gpu_ffc 585 13.1 8.939 8.982 8.939 8.982 xc_vxc_pw_create 15 9.0 0.184 0.185 8.492 8.502 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 8.463 8.465 pw_gpu_cff 501 12.9 8.294 8.308 8.294 8.308 potential_pw2rs 15 10.0 0.007 0.007 6.830 6.891 pw_gpu_sf 585 13.1 6.881 6.886 6.881 6.886 copy_dbcsr_to_fm 16 5.9 0.001 0.001 6.713 6.766 pw_gpu_fg 501 12.9 6.664 6.679 6.664 6.679 x_to_yz 585 13.1 1.012 1.021 6.068 6.165 dbcsr_complete_redistribute 46 8.3 1.708 1.719 5.719 5.732 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 5.400 5.408 yz_to_x 501 12.9 0.876 0.876 5.056 5.176 cp_fm_uplo_to_full 30 8.0 3.803 5.141 3.803 5.141 xc_pw_derive 90 11.0 0.001 0.001 5.016 5.025 xc_rho_set_and_dset_create 15 10.0 0.135 0.137 4.903 4.904 build_core_ppnl 1 5.0 4.768 4.769 4.768 4.769 gspace_mixing 14 5.0 0.129 0.130 4.211 4.211 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=202.169, 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=99.46400000000001, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=33.885, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=25.176, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=17.317, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=15.365, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=10.962, 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 2.044 2.079 161.813 161.813 qs_energies 1 2.0 0.000 0.000 159.656 159.658 ls_scf 1 3.0 0.000 0.000 152.375 152.376 ls_scf_main 1 4.0 0.000 0.001 140.998 140.999 density_matrix_trs4 5 5.0 0.004 0.004 111.647 111.651 dbcsr_multiply_generic 95 6.2 0.160 0.160 96.152 96.199 multiply_cannon 95 7.2 1.939 2.120 67.396 67.904 multiply_cannon_loop 95 8.2 0.174 0.174 56.191 56.631 multiply_cannon_multrec 190 9.2 42.609 42.766 47.795 47.997 ls_scf_dm_to_ks 5 5.0 0.000 0.000 27.470 27.470 make_m2s 190 7.2 0.015 0.015 24.389 24.414 make_images 190 8.2 5.501 5.740 23.836 23.856 matrix_ls_to_qs 5 6.0 0.000 0.000 18.188 18.450 dbcsr_complete_redistribute 11 7.5 11.227 11.514 15.669 15.915 matrix_decluster 5 7.0 0.000 0.000 14.320 14.569 arnoldi_extremal 6 6.2 0.000 0.000 11.587 11.589 arnoldi_normal_ev 6 7.2 0.005 0.005 11.587 11.588 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.208 11.469 build_subspace 12 8.2 0.032 0.032 11.353 11.353 rebuild_ks_matrix 6 7.2 0.000 0.000 10.690 10.691 build_dftb_ks_matrix 6 8.2 0.001 0.001 10.690 10.691 build_dftb_coulomb 6 9.2 0.787 0.788 10.392 10.392 dbcsr_matrix_vector_mult 310 9.0 0.076 0.076 10.298 10.326 make_images_data 190 9.2 0.006 0.006 9.884 10.137 dbcsr_matrix_vector_mult_local 310 10.0 9.803 9.831 9.807 9.834 hybrid_alltoall_any 201 10.0 6.651 6.680 9.520 9.780 ls_scf_init_scf 1 4.0 0.000 0.000 9.723 9.724 tb_ewald_overlap 6 10.2 9.265 9.306 9.265 9.306 calculate_norms 380 9.2 7.776 8.039 7.776 8.039 ls_scf_init_matrix_S 1 5.0 0.000 0.000 7.760 7.764 dbcsr_finalize 277 7.6 0.092 0.098 7.651 7.686 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 7.219 7.220 dbcsr_merge_all 247 8.6 1.521 1.537 7.050 7.093 matrix_sqrt_Newton_Schulz 1 6.0 0.000 0.000 7.047 7.047 build_qs_neighbor_lists 1 4.0 0.000 0.000 6.565 6.662 build_neighbor_lists_sab_tbe 1 5.0 6.378 6.475 6.378 6.475 setup_rec_index_2d 190 8.2 5.010 5.016 5.010 5.016 dbcsr_copy 443 8.0 0.933 0.968 4.812 4.835 dbcsr_special_finalize 285 9.2 0.005 0.005 4.731 4.733 dbcsr_dot 66 6.3 3.854 3.866 4.320 4.570 dbcsr_add_d 130 6.0 0.001 0.001 4.451 4.470 dbcsr_add_anytype 130 7.0 1.884 1.888 4.450 4.469 dbcsr_sort_indices 643 10.1 4.451 4.457 4.451 4.457 dbcsr_data_new 3509 9.3 4.120 4.246 4.120 4.246 dbcsr_mm_accdrv_process 8119 10.0 0.440 0.499 4.124 4.143 dbcsr_copy_into_existing 5 8.0 3.868 3.880 3.868 3.881 dbcsr_mm_accdrv_process_sort 8119 11.0 3.630 3.644 3.630 3.644 tree_to_linear_d 11 10.5 3.589 3.616 3.589 3.616 mp_waitall_1 2666 10.6 3.234 3.490 3.234 3.490 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.277 3.408 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.276 3.407 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.246 3.376 dbcsr_mm_accdrv_init 95 11.2 0.336 0.341 3.246 3.376 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=161.813, 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=81.13299999999998, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=42.609, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.227, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=9.803, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.265, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=7.776, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 48.535 48.536 lib_test 1 2.0 0.000 0.000 48.524 48.529 dbcsr_run_tests 3 3.0 0.000 0.000 48.523 48.528 test_multiplies_multiproc 3 4.0 0.001 0.001 37.452 37.583 dbcsr_multiply_generic 9 5.0 0.002 0.002 28.913 28.923 multiply_cannon 9 6.0 0.182 0.345 18.936 19.436 multiply_cannon_loop 9 7.0 0.003 0.003 17.669 18.177 multiply_cannon_multrec 18 8.0 9.452 9.848 16.388 16.904 dbcsr_make_random_matrix 9 4.0 7.539 7.549 10.936 11.068 dbcsr_finalize 27 5.7 0.001 0.001 7.538 7.674 dbcsr_merge_all 18 6.5 3.663 3.671 7.429 7.570 dbcsr_mm_accdrv_process 8199 9.0 1.152 1.197 6.699 6.800 dbcsr_redistribute 9 5.0 3.523 3.548 5.916 5.922 make_m2s 18 6.0 0.001 0.001 5.090 5.101 make_images 18 7.0 0.369 0.369 5.056 5.067 dbcsr_mm_accdrv_process_sort 8199 10.0 4.596 4.610 4.596 4.610 make_images_data 18 8.0 0.001 0.001 3.004 3.007 hybrid_alltoall_any 18 9.0 2.475 2.477 2.962 2.966 mp_alltoall_d11v 27 6.0 2.131 2.141 2.131 2.141 dbcsr_data_copy_aa2 18 7.5 1.782 1.935 1.782 1.935 tree_to_linear_d 9 7.0 1.848 1.851 1.848 1.851 dbcsr_data_release 507 7.7 1.370 1.378 1.370 1.378 jit_kernel_multiply 6 10.0 0.951 1.083 0.951 1.083 dbcsr_checksum 6 5.0 1.017 1.027 1.027 1.027 mp_sum_l 61 4.9 0.505 1.008 0.505 1.008 dbcsr_multiply_generic_mpsum_f 9 6.0 0.000 0.000 0.504 1.007 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=48.535, 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=19.761999999999997, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=9.452, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.539, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=4.596, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=3.663, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.523, 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 0.045 0.047 205.753 205.753 qs_mol_dyn_low 1 2.0 0.004 0.004 204.208 204.242 qs_forces 6 3.8 0.001 0.001 128.991 128.991 qs_energies 6 4.8 0.000 0.001 121.791 121.791 scf_env_do_scf 6 5.8 0.000 0.000 115.088 115.088 scf_env_do_scf_inner_loop 113 6.2 0.006 0.009 107.972 107.972 velocity_verlet 5 3.0 0.003 0.003 97.500 97.548 rebuild_ks_matrix 119 8.1 0.001 0.001 89.136 89.136 qs_ks_build_kohn_sham_matrix 119 9.1 0.020 0.020 89.136 89.136 qs_ks_update_qs_env 119 7.3 0.001 0.001 84.134 84.135 fft_wrap_pw1pw2 2059 12.4 0.044 0.044 70.047 70.051 fft_wrap_pw1pw2_150 1321 13.9 0.009 0.009 67.145 67.161 qs_vxc_create 119 10.1 0.003 0.003 56.305 56.306 xc_vxc_pw_create 119 11.1 1.523 1.529 56.302 56.302 qmmm_el_coupling 6 3.8 0.000 0.000 39.531 39.562 qmmm_elec_with_gaussian 6 4.8 0.023 0.023 39.525 39.556 xc_pw_derive 714 13.1 0.010 0.010 39.391 39.394 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 37.851 38.177 pw_gpu_c1dr3d_3d_ps 1095 14.8 10.574 10.599 37.720 37.721 qmmm_elec_gaussian_low_G 6 6.8 33.128 33.391 33.128 33.391 qmmm_forces 6 3.8 0.001 0.001 32.682 32.682 pw_gpu_r3dc1d_3d_ps 964 14.0 9.475 9.502 32.271 32.274 qmmm_forces_with_gaussian 6 4.8 0.023 0.023 31.842 32.247 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 30.491 30.894 xc_rho_set_and_dset_create 119 12.1 2.432 2.436 28.029 28.049 xc_pw_divergence 119 12.1 0.006 0.006 26.338 26.339 qmmm_forces_gaussian_low_G 6 6.8 25.555 26.005 25.555 26.005 qs_rho_update_rho_low 119 7.3 0.001 0.001 23.448 23.680 calculate_rho_elec 119 8.3 1.086 1.087 23.448 23.679 mp_alltoall_z22v 2059 16.4 17.689 17.788 17.689 17.788 density_rs2pw 119 9.3 0.008 0.008 17.219 17.456 sum_up_and_integrate 119 10.1 0.002 0.003 16.357 16.366 integrate_v_rspace 119 11.1 0.022 0.022 16.175 16.184 x_to_yz 1095 15.8 2.381 2.397 12.039 12.085 dbcsr_multiply_generic 2598 12.3 0.100 0.102 11.224 11.404 potential_pw2rs 119 12.1 0.035 0.035 10.415 10.415 yz_to_x 964 15.0 1.831 1.839 9.863 9.891 multiply_cannon 2598 13.3 0.226 0.229 9.570 9.853 multiply_cannon_loop 2598 14.3 0.271 0.274 9.070 9.350 qs_ks_ddapc 119 10.1 0.002 0.002 9.234 9.249 pw_gpu_sf 1095 15.8 8.535 8.546 8.535 8.546 pw_gpu_fg 964 15.0 7.931 7.960 7.931 7.960 init_scf_loop 6 6.8 0.000 0.000 7.113 7.113 qs_scf_new_mos 113 7.2 0.001 0.001 7.099 7.100 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.099 7.099 ot_scf_mini 113 9.2 0.002 0.002 6.804 6.805 multiply_cannon_multrec 5196 15.3 3.196 3.233 6.662 6.675 pw_gpu_ffc 1095 15.8 6.555 6.565 6.555 6.565 grid_integrate_task_list 119 12.1 5.737 5.747 5.737 5.747 xc_functional_eval 238 13.1 0.003 0.003 5.206 5.225 grid_collocate_task_list 119 9.3 5.119 5.132 5.119 5.132 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.032 5.032 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.935 4.981 qmmm_forces_with_gaussian_LG 6 7.8 4.935 4.981 4.935 4.981 pw_gpu_cff 964 15.0 4.936 4.966 4.936 4.966 pw_poisson_solve 125 9.9 0.004 0.004 4.841 4.844 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.722 4.786 qmmm_elec_with_gaussian_LG 6 7.8 4.722 4.786 4.722 4.786 ot_mini 113 10.2 0.001 0.001 4.743 4.743 init_scf_run 6 5.8 0.000 0.000 4.538 4.538 scf_env_initial_rho_setup 6 6.8 0.000 0.000 4.538 4.538 pw_derive 1089 13.4 4.212 4.214 4.212 4.214 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=205.753, 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=109.332, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=33.128, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=25.555, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=17.689, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=10.574, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.475, yerr=0.0 Summary: Performance test took 41 minutes. Status: OK ---> Removed intermediate container 450e9fc815ba ---> d5c54dcde432 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6a32d3b54c14 ---> Removed intermediate container 6a32d3b54c14 ---> 46cc4dc5f280 Step 46/46 : ENTRYPOINT [] ---> Running in 62f99825d6fe ---> Removed intermediate container 62f99825d6fe ---> 53916954917b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 53916954917b Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-07-24 07:08:21+00:00